Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16484.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16485. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------- creatine_3594 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.8567 -1.237 -0.1871 N 0.3016 -0.077 0.1749 N 2.118 -1.4633 -0.1858 C -1.5607 1.5807 -0.3411 C -1.0424 0.229 -0.202 O -2.762 1.79 -0.2361 N 0.1908 -2.2767 -0.5644 O -0.8613 2.5497 -0.6076 C 0.9898 0.7418 1.1106 H 2.466 -2.2942 -0.442 H -1.2817 -0.2009 -1.181 H -1.6727 -0.2949 0.5242 H 0.6268 -3.0915 -0.7127 H -0.7348 -2.2303 -0.6841 H -1.2131 3.3558 -0.6652 H 2.0581 0.8417 0.9011 H 0.8803 0.3079 2.1067 H 0.6406 1.7692 1.1916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.336 estimate D2E/DX2 ! ! R2 R(1,3) 1.2814 estimate D2E/DX2 ! ! R3 R(1,7) 1.291 estimate D2E/DX2 ! ! R4 R(2,5) 1.429 estimate D2E/DX2 ! ! R5 R(2,9) 1.4211 estimate D2E/DX2 ! ! R6 R(3,10) 0.9366 estimate D2E/DX2 ! ! R7 R(4,5) 1.4543 estimate D2E/DX2 ! ! R8 R(4,6) 1.2239 estimate D2E/DX2 ! ! R9 R(4,8) 1.2244 estimate D2E/DX2 ! ! R10 R(5,11) 1.0957 estimate D2E/DX2 ! ! R11 R(5,12) 1.095 estimate D2E/DX2 ! ! R12 R(7,13) 0.9359 estimate D2E/DX2 ! ! R13 R(7,14) 0.9345 estimate D2E/DX2 ! ! R14 R(8,15) 0.8814 estimate D2E/DX2 ! ! R15 R(9,16) 1.0932 estimate D2E/DX2 ! ! R16 R(9,17) 1.092 estimate D2E/DX2 ! ! R17 R(9,18) 1.0881 estimate D2E/DX2 ! ! A1 A(2,1,3) 124.197 estimate D2E/DX2 ! ! A2 A(2,1,7) 124.3421 estimate D2E/DX2 ! ! A3 A(3,1,7) 111.4544 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.3485 estimate D2E/DX2 ! ! A5 A(1,2,9) 118.5206 estimate D2E/DX2 ! ! A6 A(5,2,9) 120.3808 estimate D2E/DX2 ! ! A7 A(1,3,10) 121.4754 estimate D2E/DX2 ! ! A8 A(5,4,6) 120.0355 estimate D2E/DX2 ! ! A9 A(5,4,8) 123.5598 estimate D2E/DX2 ! ! A10 A(6,4,8) 116.3596 estimate D2E/DX2 ! ! A11 A(2,5,4) 124.017 estimate D2E/DX2 ! ! A12 A(2,5,11) 110.9197 estimate D2E/DX2 ! ! A13 A(2,5,12) 105.3074 estimate D2E/DX2 ! ! A14 A(4,5,11) 101.6174 estimate D2E/DX2 ! ! A15 A(4,5,12) 107.6357 estimate D2E/DX2 ! ! A16 A(11,5,12) 106.2078 estimate D2E/DX2 ! ! A17 A(1,7,13) 120.4723 estimate D2E/DX2 ! ! A18 A(1,7,14) 120.5538 estimate D2E/DX2 ! ! A19 A(13,7,14) 118.9702 estimate D2E/DX2 ! ! A20 A(4,8,15) 120.6654 estimate D2E/DX2 ! ! A21 A(2,9,16) 113.5594 estimate D2E/DX2 ! ! A22 A(2,9,17) 108.8507 estimate D2E/DX2 ! ! A23 A(2,9,18) 115.9513 estimate D2E/DX2 ! ! A24 A(16,9,17) 108.0052 estimate D2E/DX2 ! ! A25 A(16,9,18) 103.98 estimate D2E/DX2 ! ! A26 A(17,9,18) 105.9669 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 162.2647 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -27.6178 estimate D2E/DX2 ! ! D3 D(7,1,2,5) -18.737 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 151.3805 estimate D2E/DX2 ! ! D5 D(2,1,3,10) 179.5804 estimate D2E/DX2 ! ! D6 D(7,1,3,10) 0.4691 estimate D2E/DX2 ! ! D7 D(2,1,7,13) -172.9902 estimate D2E/DX2 ! ! D8 D(2,1,7,14) 6.2978 estimate D2E/DX2 ! ! D9 D(3,1,7,13) 6.1196 estimate D2E/DX2 ! ! D10 D(3,1,7,14) -174.5924 estimate D2E/DX2 ! ! D11 D(1,2,5,4) -154.6698 estimate D2E/DX2 ! ! D12 D(1,2,5,11) -33.4652 estimate D2E/DX2 ! ! D13 D(1,2,5,12) 81.0186 estimate D2E/DX2 ! ! D14 D(9,2,5,4) 35.3975 estimate D2E/DX2 ! ! D15 D(9,2,5,11) 156.602 estimate D2E/DX2 ! ! D16 D(9,2,5,12) -88.9142 estimate D2E/DX2 ! ! D17 D(1,2,9,16) 45.0047 estimate D2E/DX2 ! ! D18 D(1,2,9,17) -75.3396 estimate D2E/DX2 ! ! D19 D(1,2,9,18) 165.3574 estimate D2E/DX2 ! ! D20 D(5,2,9,16) -144.881 estimate D2E/DX2 ! ! D21 D(5,2,9,17) 94.7746 estimate D2E/DX2 ! ! D22 D(5,2,9,18) -24.5284 estimate D2E/DX2 ! ! D23 D(6,4,5,2) -156.314 estimate D2E/DX2 ! ! D24 D(6,4,5,11) 78.3378 estimate D2E/DX2 ! ! D25 D(6,4,5,12) -33.031 estimate D2E/DX2 ! ! D26 D(8,4,5,2) 26.2214 estimate D2E/DX2 ! ! D27 D(8,4,5,11) -99.1268 estimate D2E/DX2 ! ! D28 D(8,4,5,12) 149.5044 estimate D2E/DX2 ! ! D29 D(5,4,8,15) -178.621 estimate D2E/DX2 ! ! D30 D(6,4,8,15) 3.8286 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 83 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335957 0.000000 3 N 1.281441 2.313275 0.000000 4 C 3.715773 2.546053 4.777331 0.000000 5 C 2.399158 1.428995 3.585006 1.454330 0.000000 6 O 4.718063 3.611129 5.865227 1.223909 2.322694 7 N 1.291028 2.323257 2.125807 4.242305 2.816141 8 O 4.179407 2.977280 5.015806 1.224395 2.362828 9 C 2.370103 1.421122 2.795703 3.052251 2.472998 10 H 1.942290 3.159299 0.936556 5.589217 4.328165 11 H 2.575674 2.088218 3.760590 1.989314 1.095682 12 H 2.791302 2.016768 4.029723 2.068614 1.095041 13 H 1.941206 3.159240 2.269876 5.172301 3.751368 14 H 1.940754 2.539430 2.995840 3.914522 2.524915 15 H 5.060283 3.845023 5.877906 1.837620 3.165529 16 H 2.636007 2.111082 2.549111 3.896780 3.347437 17 H 2.765645 2.053020 3.150334 3.683779 3.005511 18 H 3.314325 2.134726 3.811692 2.688945 2.673355 6 7 8 9 10 6 O 0.000000 7 N 5.036354 0.000000 8 O 2.080341 4.939931 0.000000 9 C 4.121690 3.543356 3.106008 0.000000 10 H 6.637399 2.278557 5.878921 3.715781 0.000000 11 H 2.654771 2.618663 2.841008 3.361521 4.355833 12 H 2.472132 2.930053 3.167190 2.916765 4.696763 13 H 5.961556 0.935942 5.835120 4.260326 2.022776 14 H 4.524716 0.934460 4.782285 3.876670 3.210579 15 H 2.243869 5.805700 0.881407 3.852172 6.745969 16 H 5.042406 3.919046 3.703557 1.093222 3.435720 17 H 4.577301 3.780257 3.927628 1.092005 3.972561 18 H 3.690047 4.433414 2.470224 1.088142 4.744676 11 12 13 14 15 11 H 0.000000 12 H 1.751977 0.000000 13 H 3.495318 3.826041 0.000000 14 H 2.159739 2.466864 1.611347 0.000000 15 H 3.594561 3.866978 6.704861 5.606571 0.000000 16 H 4.071415 3.918263 4.485870 4.444135 4.413020 17 H 3.967631 3.063574 4.423709 4.103605 4.621195 18 H 3.633973 3.171323 5.220436 4.626659 3.066139 16 17 18 16 H 0.000000 17 H 1.767944 0.000000 18 H 1.718707 1.740765 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773385 -0.145812 -0.091530 2 7 0 0.537228 0.290295 0.166361 3 7 0 2.747766 0.612548 -0.434405 4 6 0 -1.941359 -0.233213 -0.088451 5 6 0 -0.563684 -0.620750 0.170202 6 8 0 -2.861028 -0.919135 0.337780 7 7 0 2.142148 -1.380312 -0.009207 8 8 0 -2.255724 0.739886 -0.761798 9 6 0 0.371919 1.619395 0.641498 10 1 0 3.601872 0.266210 -0.600810 11 1 0 -0.415806 -1.416203 -0.568652 12 1 0 -0.534139 -1.105755 1.151535 13 1 0 3.043189 -1.614025 -0.106631 14 1 0 1.515617 -2.053078 0.158307 15 1 0 -3.103539 0.950329 -0.879282 16 1 0 0.964870 2.356320 0.093333 17 1 0 0.671023 1.658669 1.691007 18 1 0 -0.640634 2.016089 0.603777 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5706710 0.9410808 0.8056318 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4865920952 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.434694564 A.U. after 15 cycles Convg = 0.5626D-08 -V/T = 2.0056 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21041 -19.11834 -14.35445 -14.33136 -14.23185 Alpha occ. eigenvalues -- -10.32609 -10.26227 -10.24644 -10.20243 -1.17806 Alpha occ. eigenvalues -- -1.01291 -1.00857 -0.93367 -0.82859 -0.77917 Alpha occ. eigenvalues -- -0.71925 -0.69125 -0.59983 -0.56743 -0.55863 Alpha occ. eigenvalues -- -0.51692 -0.50464 -0.48494 -0.47310 -0.46684 Alpha occ. eigenvalues -- -0.42631 -0.41044 -0.38615 -0.38123 -0.37347 Alpha occ. eigenvalues -- -0.31210 -0.26762 -0.24473 -0.20724 -0.19084 Alpha virt. eigenvalues -- 0.00882 0.06773 0.07708 0.09178 0.10970 Alpha virt. eigenvalues -- 0.13795 0.14700 0.15573 0.16011 0.18688 Alpha virt. eigenvalues -- 0.19960 0.21796 0.23626 0.27178 0.34052 Alpha virt. eigenvalues -- 0.34212 0.39527 0.41705 0.45209 0.49224 Alpha virt. eigenvalues -- 0.52424 0.54546 0.57501 0.59094 0.60626 Alpha virt. eigenvalues -- 0.60913 0.63904 0.65266 0.66120 0.69438 Alpha virt. eigenvalues -- 0.71459 0.73090 0.76855 0.77284 0.79740 Alpha virt. eigenvalues -- 0.81318 0.82796 0.83490 0.83979 0.86449 Alpha virt. eigenvalues -- 0.89300 0.89980 0.91758 0.93889 0.94680 Alpha virt. eigenvalues -- 0.96885 1.00515 1.01104 1.02548 1.03867 Alpha virt. eigenvalues -- 1.07604 1.07768 1.09778 1.11510 1.19149 Alpha virt. eigenvalues -- 1.22291 1.24358 1.28529 1.29928 1.33929 Alpha virt. eigenvalues -- 1.39714 1.42725 1.43662 1.51129 1.54342 Alpha virt. eigenvalues -- 1.58234 1.61351 1.63275 1.66515 1.70813 Alpha virt. eigenvalues -- 1.76787 1.78943 1.80563 1.82393 1.84647 Alpha virt. eigenvalues -- 1.88522 1.90520 1.94891 1.98544 1.98800 Alpha virt. eigenvalues -- 2.00511 2.06411 2.07281 2.09289 2.14486 Alpha virt. eigenvalues -- 2.20246 2.24007 2.26314 2.30629 2.32940 Alpha virt. eigenvalues -- 2.36206 2.37467 2.43388 2.46750 2.50290 Alpha virt. eigenvalues -- 2.56244 2.62955 2.64859 2.67450 2.69711 Alpha virt. eigenvalues -- 2.74136 2.76274 2.83165 2.85948 2.93960 Alpha virt. eigenvalues -- 3.04973 3.14387 3.25068 3.29544 3.88050 Alpha virt. eigenvalues -- 3.89846 3.95478 4.10191 4.16630 4.22683 Alpha virt. eigenvalues -- 4.33144 4.40348 4.57292 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.652694 2 N -0.422622 3 N -0.716345 4 C 0.513063 5 C -0.217990 6 O -0.500742 7 N -0.735160 8 O -0.461942 9 C -0.325660 10 H 0.264927 11 H 0.194582 12 H 0.188312 13 H 0.337157 14 H 0.308460 15 H 0.420008 16 H 0.204179 17 H 0.143081 18 H 0.153999 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.652694 2 N -0.422622 3 N -0.451419 4 C 0.513063 5 C 0.164904 6 O -0.500742 7 N -0.089543 8 O -0.041934 9 C 0.175599 10 H 0.000000 11 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1399.8455 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4322 Y= -1.4284 Z= -0.1870 Tot= 1.5041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.142823788 RMS 0.036145825 Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01308 0.01370 0.01412 0.01694 0.02003 Eigenvalues --- 0.02539 0.02884 0.03133 0.03134 0.03260 Eigenvalues --- 0.04015 0.04264 0.06611 0.06973 0.07539 Eigenvalues --- 0.11859 0.14290 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22148 Eigenvalues --- 0.24655 0.24742 0.24991 0.24998 0.24999 Eigenvalues --- 0.25000 0.34164 0.34236 0.34443 0.34582 Eigenvalues --- 0.35028 0.37683 0.41134 0.42292 0.58121 Eigenvalues --- 0.60838 0.60987 0.61350 0.69748 0.72623 Eigenvalues --- 0.76497 0.93462 0.936721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=8.979D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.962D-01. Angle between NR and scaled steps= 33.66 degrees. Angle between quadratic step and forces= 14.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05754908 RMS(Int)= 0.00117409 Iteration 2 RMS(Cart)= 0.00230803 RMS(Int)= 0.00008005 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00008003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52459 0.03918 0.00000 0.03636 0.03636 2.56096 R2 2.42157 0.02823 0.00000 0.02309 0.02309 2.44467 R3 2.43969 0.12571 0.00000 0.10531 0.10531 2.54500 R4 2.70041 0.02079 0.00000 0.02291 0.02291 2.72331 R5 2.68553 0.02232 0.00000 0.02429 0.02429 2.70982 R6 1.76983 0.08203 0.00000 0.07426 0.07426 1.84409 R7 2.74829 0.03747 0.00000 0.04292 0.04292 2.79120 R8 2.31285 0.01823 0.00000 0.01273 0.01273 2.32558 R9 2.31377 0.14282 0.00000 0.09982 0.09982 2.41359 R10 2.07054 0.00364 0.00000 0.00434 0.00434 2.07488 R11 2.06933 0.00461 0.00000 0.00549 0.00549 2.07482 R12 1.76867 0.07654 0.00000 0.06920 0.06920 1.83787 R13 1.76587 0.08882 0.00000 0.08004 0.08004 1.84591 R14 1.66562 0.11470 0.00000 0.09095 0.09095 1.75656 R15 2.06589 -0.00073 0.00000 -0.00086 -0.00086 2.06503 R16 2.06359 0.00711 0.00000 0.00844 0.00844 2.07203 R17 2.05629 0.00281 0.00000 0.00332 0.00332 2.05961 A1 2.16765 -0.03888 0.00000 -0.05211 -0.05211 2.11554 A2 2.17018 -0.05050 0.00000 -0.06767 -0.06767 2.10250 A3 1.94525 0.08936 0.00000 0.11975 0.11975 2.06499 A4 2.10048 -0.00121 0.00000 -0.00163 -0.00163 2.09885 A5 2.06857 -0.00299 0.00000 -0.00402 -0.00402 2.06455 A6 2.10104 0.00419 0.00000 0.00563 0.00563 2.10667 A7 2.12014 -0.02448 0.00000 -0.03730 -0.03730 2.08284 A8 2.09501 -0.01125 0.00000 -0.01509 -0.01509 2.07992 A9 2.15652 -0.03956 0.00000 -0.05303 -0.05303 2.10349 A10 2.03086 0.05073 0.00000 0.06798 0.06797 2.09883 A11 2.16450 -0.02201 0.00000 -0.03074 -0.03072 2.13378 A12 1.93591 -0.00200 0.00000 -0.00435 -0.00440 1.93151 A13 1.83796 0.02308 0.00000 0.03565 0.03562 1.87358 A14 1.77356 0.01203 0.00000 0.01671 0.01662 1.79018 A15 1.87860 -0.00661 0.00000 -0.01140 -0.01118 1.86742 A16 1.85368 -0.00404 0.00000 -0.00539 -0.00540 1.84828 A17 2.10264 -0.00581 0.00000 -0.00885 -0.00885 2.09379 A18 2.10406 0.01269 0.00000 0.01933 0.01933 2.12340 A19 2.07642 -0.00688 0.00000 -0.01049 -0.01049 2.06593 A20 2.10601 -0.03214 0.00000 -0.04897 -0.04897 2.05704 A21 1.98198 -0.01040 0.00000 -0.01609 -0.01618 1.96581 A22 1.89980 0.01175 0.00000 0.01819 0.01830 1.91810 A23 2.02373 -0.01714 0.00000 -0.02617 -0.02623 1.99750 A24 1.88505 -0.00085 0.00000 -0.00123 -0.00116 1.88389 A25 1.81479 0.01360 0.00000 0.02027 0.02005 1.83485 A26 1.84947 0.00436 0.00000 0.00707 0.00719 1.85666 D1 2.83205 0.00407 0.00000 0.00811 0.00802 2.84008 D2 -0.48202 0.00443 0.00000 0.00851 0.00843 -0.47359 D3 -0.32702 0.00348 0.00000 0.00665 0.00673 -0.32029 D4 2.64209 0.00384 0.00000 0.00705 0.00714 2.64923 D5 3.13427 -0.00244 0.00000 -0.00447 -0.00453 3.12973 D6 0.00819 -0.00084 0.00000 -0.00173 -0.00167 0.00652 D7 -3.01925 -0.00136 0.00000 -0.00268 -0.00262 -3.02187 D8 0.10992 -0.00162 0.00000 -0.00318 -0.00312 0.10680 D9 0.10681 -0.00284 0.00000 -0.00526 -0.00532 0.10148 D10 -3.04721 -0.00310 0.00000 -0.00576 -0.00582 -3.05303 D11 -2.69950 0.00095 0.00000 0.00275 0.00256 -2.69694 D12 -0.58408 -0.00213 0.00000 -0.00328 -0.00325 -0.58733 D13 1.41404 0.00475 0.00000 0.00776 0.00792 1.42196 D14 0.61780 0.00131 0.00000 0.00331 0.00312 0.62093 D15 2.73322 -0.00177 0.00000 -0.00272 -0.00268 2.73054 D16 -1.55184 0.00511 0.00000 0.00832 0.00848 -1.54336 D17 0.78548 0.00115 0.00000 0.00199 0.00187 0.78736 D18 -1.31492 0.00071 0.00000 0.00119 0.00117 -1.31376 D19 2.88603 -0.00236 0.00000 -0.00422 -0.00409 2.88195 D20 -2.52865 0.00096 0.00000 0.00165 0.00154 -2.52712 D21 1.65413 0.00051 0.00000 0.00085 0.00083 1.65496 D22 -0.42810 -0.00255 0.00000 -0.00455 -0.00442 -0.43253 D23 -2.72819 -0.00603 0.00000 -0.01057 -0.01066 -2.73885 D24 1.36725 0.00117 0.00000 0.00177 0.00181 1.36906 D25 -0.57650 0.00284 0.00000 0.00461 0.00475 -0.57174 D26 0.45765 -0.00499 0.00000 -0.00838 -0.00854 0.44911 D27 -1.73009 0.00220 0.00000 0.00396 0.00393 -1.72616 D28 2.60934 0.00388 0.00000 0.00679 0.00687 2.61622 D29 -3.11752 -0.00275 0.00000 -0.00489 -0.00499 -3.12251 D30 0.06682 -0.00039 0.00000 -0.00097 -0.00087 0.06595 Item Value Threshold Converged? Maximum Force 0.142824 0.002500 NO RMS Force 0.036146 0.001667 NO Maximum Displacement 0.192611 0.010000 NO RMS Displacement 0.057836 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355200 0.000000 3 N 1.293662 2.308054 0.000000 4 C 3.748567 2.555500 4.782244 0.000000 5 C 2.425166 1.441116 3.602197 1.477040 0.000000 6 O 4.757151 3.626199 5.883081 1.230643 2.338394 7 N 1.346754 2.345423 2.267175 4.240460 2.791847 8 O 4.160008 2.942792 4.937329 1.277216 2.393550 9 C 2.394758 1.433974 2.765862 3.057176 2.498678 10 H 1.965432 3.187455 0.975852 5.633791 4.376824 11 H 2.594422 2.097454 3.786882 2.023139 1.097980 12 H 2.848468 2.055701 4.085757 2.082106 1.097949 13 H 2.016940 3.221358 2.466023 5.207306 3.763908 14 H 2.036899 2.570893 3.160838 3.885552 2.478181 15 H 5.089009 3.857770 5.843364 1.898656 3.231914 16 H 2.641281 2.111027 2.490704 3.890828 3.362250 17 H 2.803800 2.080591 3.133481 3.705659 3.046304 18 H 3.329332 2.130216 3.778094 2.659748 2.675141 6 7 8 9 10 6 O 0.000000 7 N 5.024294 0.000000 8 O 2.174769 4.923849 0.000000 9 C 4.134572 3.593151 3.046234 0.000000 10 H 6.695203 2.433753 5.842509 3.724029 0.000000 11 H 2.684162 2.575052 2.883645 3.384617 4.409193 12 H 2.471621 2.918121 3.209024 2.966649 4.782749 13 H 5.980938 0.972561 5.855728 4.355398 2.230685 14 H 4.473252 0.976814 4.763528 3.927607 3.406357 15 H 2.344890 5.834499 0.929533 3.831402 6.753847 16 H 5.045898 3.974975 3.612925 1.092766 3.414002 17 H 4.608536 3.846513 3.893529 1.096473 3.988302 18 H 3.670371 4.457328 2.384031 1.089896 4.750332 11 12 13 14 15 11 H 0.000000 12 H 1.752577 0.000000 13 H 3.480708 3.844424 0.000000 14 H 2.094868 2.415909 1.674167 0.000000 15 H 3.673444 3.938921 6.770651 5.625723 0.000000 16 H 4.079662 3.960891 4.591421 4.506227 4.359582 17 H 4.007760 3.137308 4.531110 4.174807 4.619931 18 H 3.633482 3.190656 5.293730 4.636936 3.012292 16 17 18 16 H 0.000000 17 H 1.770446 0.000000 18 H 1.733117 1.750458 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.796580 -0.143542 -0.101888 2 7 0 0.538622 0.277180 0.175781 3 7 0 2.728036 0.694541 -0.423706 4 6 0 -1.950824 -0.235973 -0.088638 5 6 0 -0.558308 -0.657415 0.166188 6 8 0 -2.874597 -0.938692 0.320399 7 7 0 2.111418 -1.450851 -0.027276 8 8 0 -2.195701 0.817033 -0.768708 9 6 0 0.363178 1.606879 0.683126 10 1 0 3.626905 0.362611 -0.608490 11 1 0 -0.400199 -1.432727 -0.595029 12 1 0 -0.552547 -1.178912 1.132365 13 1 0 3.036051 -1.734448 -0.129752 14 1 0 1.432459 -2.133053 0.139398 15 1 0 -3.085158 1.056473 -0.893476 16 1 0 0.950157 2.347286 0.134136 17 1 0 0.667318 1.647839 1.735777 18 1 0 -0.662896 1.972406 0.645232 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3668198 0.9489357 0.8024520 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5739297695 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.497767187 A.U. after 13 cycles Convg = 0.8365D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.060717539 RMS 0.015892145 Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.39D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01308 0.01370 0.01412 0.01692 0.02048 Eigenvalues --- 0.02540 0.02914 0.03133 0.03134 0.03260 Eigenvalues --- 0.04015 0.04420 0.06628 0.07181 0.07524 Eigenvalues --- 0.11646 0.14188 0.15612 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.22135 Eigenvalues --- 0.24647 0.24730 0.24812 0.24992 0.24999 Eigenvalues --- 0.29621 0.34171 0.34240 0.34441 0.34592 Eigenvalues --- 0.35034 0.37510 0.41197 0.42242 0.56502 Eigenvalues --- 0.60394 0.60971 0.62426 0.69353 0.74060 Eigenvalues --- 0.77125 0.88594 0.967131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.76909 -0.76909 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.09248932 RMS(Int)= 0.00355320 Iteration 2 RMS(Cart)= 0.00711243 RMS(Int)= 0.00038589 Iteration 3 RMS(Cart)= 0.00001470 RMS(Int)= 0.00038570 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038570 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56096 0.02550 0.01821 0.01876 0.03697 2.59793 R2 2.44467 -0.00363 0.01156 -0.02395 -0.01239 2.43228 R3 2.54500 0.04442 0.05273 -0.01112 0.04161 2.58660 R4 2.72331 0.00982 0.01147 0.00344 0.01491 2.73822 R5 2.70982 0.01278 0.01216 0.00971 0.02187 2.73169 R6 1.84409 0.03690 0.03718 0.00641 0.04359 1.88768 R7 2.79120 0.02340 0.02149 0.02408 0.04557 2.83677 R8 2.32558 -0.01079 0.00637 -0.02231 -0.01594 2.30964 R9 2.41359 0.06072 0.04998 0.00378 0.05376 2.46734 R10 2.07488 0.00133 0.00217 -0.00061 0.00156 2.07644 R11 2.07482 0.00256 0.00275 0.00216 0.00492 2.07974 R12 1.83787 0.03227 0.03465 0.00190 0.03654 1.87442 R13 1.84591 0.03176 0.04007 -0.00848 0.03159 1.87750 R14 1.75656 0.04500 0.04554 -0.00234 0.04320 1.79976 R15 2.06503 -0.00101 -0.00043 -0.00237 -0.00280 2.06223 R16 2.07203 0.00377 0.00423 0.00272 0.00695 2.07898 R17 2.05961 0.00071 0.00166 -0.00149 0.00017 2.05978 A1 2.11554 -0.01266 -0.02609 0.01664 -0.00949 2.10605 A2 2.10250 -0.02410 -0.03388 -0.01368 -0.04760 2.05491 A3 2.06499 0.03674 0.05996 -0.00320 0.05670 2.12169 A4 2.09885 0.00022 -0.00082 0.00232 0.00143 2.10028 A5 2.06455 -0.00294 -0.00201 -0.00897 -0.01104 2.05351 A6 2.10667 0.00267 0.00282 0.00331 0.00605 2.11272 A7 2.08284 -0.02338 -0.01868 -0.09372 -0.11239 1.97045 A8 2.07992 0.00201 -0.00756 0.03036 0.02230 2.10223 A9 2.10349 -0.02339 -0.02655 -0.03209 -0.05915 2.04434 A10 2.09883 0.02130 0.03403 -0.00051 0.03300 2.13183 A11 2.13378 -0.01293 -0.01538 -0.02165 -0.03743 2.09635 A12 1.93151 -0.00246 -0.00220 -0.02682 -0.02990 1.90161 A13 1.87358 0.01588 0.01783 0.06131 0.07948 1.95306 A14 1.79018 0.00701 0.00832 -0.00459 0.00240 1.79259 A15 1.86742 -0.00537 -0.00560 -0.01595 -0.02094 1.84648 A16 1.84828 -0.00185 -0.00270 0.00849 0.00597 1.85425 A17 2.09379 -0.00502 -0.00443 -0.01843 -0.02286 2.07092 A18 2.12340 0.00823 0.00968 0.02062 0.03030 2.15370 A19 2.06593 -0.00322 -0.00525 -0.00220 -0.00745 2.05848 A20 2.05704 -0.02910 -0.02452 -0.11161 -0.13613 1.92090 A21 1.96581 -0.00853 -0.00810 -0.03239 -0.04105 1.92476 A22 1.91810 0.00728 0.00916 0.01854 0.02808 1.94618 A23 1.99750 -0.01282 -0.01313 -0.03915 -0.05273 1.94477 A24 1.88389 0.00036 -0.00058 0.00351 0.00319 1.88708 A25 1.83485 0.01046 0.01004 0.03068 0.03940 1.87424 A26 1.85666 0.00441 0.00360 0.02351 0.02755 1.88422 D1 2.84008 0.00367 0.00402 0.09319 0.09687 2.93694 D2 -0.47359 0.00361 0.00422 0.07177 0.07577 -0.39783 D3 -0.32029 0.00310 0.00337 0.07751 0.08111 -0.23918 D4 2.64923 0.00304 0.00357 0.05610 0.06001 2.70924 D5 3.12973 -0.00241 -0.00227 -0.04701 -0.04957 3.08016 D6 0.00652 -0.00123 -0.00083 -0.03154 -0.03208 -0.02556 D7 -3.02187 -0.00168 -0.00131 -0.04042 -0.04161 -3.06348 D8 0.10680 -0.00182 -0.00156 -0.04150 -0.04293 0.06386 D9 0.10148 -0.00274 -0.00267 -0.05544 -0.05823 0.04325 D10 -3.05303 -0.00288 -0.00291 -0.05651 -0.05955 -3.11258 D11 -2.69694 0.00132 0.00128 0.09606 0.09658 -2.60035 D12 -0.58733 -0.00153 -0.00163 0.04602 0.04486 -0.54247 D13 1.42196 0.00393 0.00396 0.07664 0.08075 1.50271 D14 0.62093 0.00195 0.00156 0.11922 0.12012 0.74105 D15 2.73054 -0.00090 -0.00134 0.06917 0.06839 2.79893 D16 -1.54336 0.00456 0.00425 0.09979 0.10429 -1.43908 D17 0.78736 0.00076 0.00094 0.01682 0.01711 0.80446 D18 -1.31376 0.00091 0.00058 0.02099 0.02148 -1.29228 D19 2.88195 -0.00143 -0.00205 0.00359 0.00223 2.88417 D20 -2.52712 0.00044 0.00077 -0.00480 -0.00464 -2.53176 D21 1.65496 0.00059 0.00041 -0.00064 -0.00027 1.65469 D22 -0.43253 -0.00175 -0.00222 -0.01803 -0.01952 -0.45205 D23 -2.73885 -0.00491 -0.00534 -0.04114 -0.04640 -2.78525 D24 1.36906 0.00117 0.00091 0.01535 0.01625 1.38531 D25 -0.57174 0.00223 0.00238 0.01357 0.01614 -0.55561 D26 0.44911 -0.00347 -0.00427 0.01436 0.00999 0.45910 D27 -1.72616 0.00260 0.00197 0.07084 0.07263 -1.65352 D28 2.61622 0.00366 0.00344 0.06907 0.07252 2.68874 D29 -3.12251 -0.00246 -0.00250 -0.05050 -0.05320 3.10748 D30 0.06595 -0.00048 -0.00043 0.00479 0.00456 0.07051 Item Value Threshold Converged? Maximum Force 0.060718 0.002500 NO RMS Force 0.015892 0.001667 NO Maximum Displacement 0.320354 0.010000 NO RMS Displacement 0.094436 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374764 0.000000 3 N 1.287107 2.313374 0.000000 4 C 3.758310 2.556488 4.786328 0.000000 5 C 2.449874 1.449005 3.624336 1.501153 0.000000 6 O 4.796199 3.642109 5.905996 1.222208 2.367871 7 N 1.368772 2.348429 2.318311 4.198138 2.759641 8 O 4.064010 2.877927 4.833051 1.305662 2.397064 9 C 2.413405 1.445547 2.748399 3.088055 2.519909 10 H 1.911811 3.172902 0.998920 5.613474 4.358684 11 H 2.574330 2.083584 3.793441 2.046100 1.098806 12 H 2.967842 2.121452 4.175904 2.089037 1.100550 13 H 2.039491 3.243694 2.528661 5.179271 3.750860 14 H 2.087528 2.585486 3.227118 3.837213 2.437542 15 H 5.015427 3.814336 5.772048 1.861407 3.215933 16 H 2.619721 2.091432 2.451104 3.876401 3.359042 17 H 2.833803 2.113305 3.086494 3.789887 3.089050 18 H 3.325905 2.104494 3.763355 2.646371 2.649210 6 7 8 9 10 6 O 0.000000 7 N 5.022912 0.000000 8 O 2.212839 4.779148 0.000000 9 C 4.161027 3.622353 3.057692 0.000000 10 H 6.690699 2.405035 5.725837 3.722396 0.000000 11 H 2.724468 2.452853 2.858788 3.398270 4.358613 12 H 2.488492 3.017975 3.228975 3.005144 4.830135 13 H 5.994565 0.991899 5.713334 4.407110 2.199193 14 H 4.467829 0.993532 4.631314 3.965787 3.396751 15 H 2.287925 5.692608 0.952392 3.879433 6.668593 16 H 5.027965 3.974066 3.544419 1.091284 3.421035 17 H 4.704482 3.914407 3.973598 1.100151 3.949800 18 H 3.633580 4.442696 2.423822 1.089987 4.751982 11 12 13 14 15 11 H 0.000000 12 H 1.759258 0.000000 13 H 3.373545 3.963589 0.000000 14 H 1.942110 2.512146 1.701331 0.000000 15 H 3.624876 3.923516 6.630698 5.479454 0.000000 16 H 4.063445 3.991320 4.613237 4.514147 4.343229 17 H 4.030338 3.210699 4.620924 4.261155 4.740702 18 H 3.617311 3.147280 5.306838 4.618691 3.088476 16 17 18 16 H 0.000000 17 H 1.774282 0.000000 18 H 1.757793 1.771393 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797975 -0.152560 -0.115588 2 7 0 0.533464 0.281183 0.205121 3 7 0 2.727682 0.689768 -0.403290 4 6 0 -1.959393 -0.218231 -0.062988 5 6 0 -0.566068 -0.659624 0.279473 6 8 0 -2.925450 -0.851864 0.335806 7 7 0 2.038426 -1.499486 -0.076703 8 8 0 -2.079861 0.784932 -0.889974 9 6 0 0.392414 1.633218 0.696766 10 1 0 3.611853 0.253230 -0.563026 11 1 0 -0.387821 -1.474201 -0.436115 12 1 0 -0.636503 -1.131208 1.271369 13 1 0 2.961920 -1.822698 -0.239668 14 1 0 1.336453 -2.174922 0.118555 15 1 0 -3.000591 0.959865 -1.059397 16 1 0 0.964068 2.323622 0.074307 17 1 0 0.754094 1.725887 1.731625 18 1 0 -0.647556 1.958804 0.673817 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2652092 0.9546089 0.8125852 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.7218723582 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.521409189 A.U. after 14 cycles Convg = 0.3695D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.034441750 RMS 0.007566501 Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01273 0.01366 0.01412 0.01698 0.02124 Eigenvalues --- 0.02508 0.02938 0.03051 0.03134 0.03275 Eigenvalues --- 0.04007 0.04624 0.06611 0.07518 0.07675 Eigenvalues --- 0.11354 0.14213 0.15530 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.16560 0.21798 Eigenvalues --- 0.24065 0.24663 0.24833 0.24971 0.25876 Eigenvalues --- 0.29653 0.34177 0.34249 0.34441 0.34637 Eigenvalues --- 0.35034 0.36931 0.41609 0.42096 0.54010 Eigenvalues --- 0.60084 0.61000 0.62766 0.68405 0.73971 Eigenvalues --- 0.75125 0.87568 0.967251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.925 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.71079 -0.71079 Cosine: 0.925 > 0.500 Length: 1.081 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.12822031 RMS(Int)= 0.00761336 Iteration 2 RMS(Cart)= 0.01245162 RMS(Int)= 0.00082951 Iteration 3 RMS(Cart)= 0.00011321 RMS(Int)= 0.00082689 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00082689 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59793 0.01312 0.02628 0.01464 0.04092 2.63885 R2 2.43228 0.00445 -0.00880 0.01099 0.00218 2.43446 R3 2.58660 0.02088 0.02957 0.01310 0.04268 2.62928 R4 2.73822 -0.00094 0.01060 -0.01837 -0.00778 2.73045 R5 2.73169 0.00667 0.01555 0.00948 0.02502 2.75671 R6 1.88768 0.01700 0.03098 0.01261 0.04359 1.93128 R7 2.83677 0.01111 0.03239 0.01467 0.04706 2.88382 R8 2.30964 -0.00804 -0.01133 -0.01010 -0.02143 2.28821 R9 2.46734 0.03444 0.03821 0.02723 0.06544 2.53279 R10 2.07644 -0.00079 0.00111 -0.00654 -0.00543 2.07101 R11 2.07974 0.00082 0.00349 -0.00034 0.00316 2.08290 R12 1.87442 0.01289 0.02598 0.00505 0.03103 1.90545 R13 1.87750 0.01175 0.02246 0.00119 0.02365 1.90116 R14 1.79976 0.02233 0.03070 0.01603 0.04674 1.84650 R15 2.06223 -0.00035 -0.00199 -0.00024 -0.00223 2.06000 R16 2.07898 0.00034 0.00494 -0.00487 0.00007 2.07906 R17 2.05978 0.00062 0.00012 0.00150 0.00163 2.06140 A1 2.10605 -0.01040 -0.00674 -0.03416 -0.04102 2.06504 A2 2.05491 -0.00640 -0.03383 0.01831 -0.01563 2.03928 A3 2.12169 0.01680 0.04030 0.01693 0.05712 2.17881 A4 2.10028 0.00636 0.00101 0.04321 0.04377 2.14405 A5 2.05351 -0.00325 -0.00785 -0.01722 -0.02517 2.02834 A6 2.11272 -0.00317 0.00430 -0.02945 -0.02530 2.08742 A7 1.97045 -0.00522 -0.07989 0.02688 -0.05301 1.91744 A8 2.10223 0.00225 0.01585 0.02016 0.03290 2.13513 A9 2.04434 -0.00995 -0.04204 -0.00623 -0.05137 1.99297 A10 2.13183 0.00781 0.02345 0.00241 0.02277 2.15460 A11 2.09635 -0.00900 -0.02661 -0.03772 -0.06482 2.03154 A12 1.90161 0.00123 -0.02125 0.02348 0.00012 1.90173 A13 1.95306 0.00571 0.05650 -0.00730 0.04926 2.00233 A14 1.79259 0.00247 0.00171 -0.00618 -0.00629 1.78629 A15 1.84648 0.00063 -0.01489 0.01713 0.00334 1.84982 A16 1.85425 -0.00063 0.00424 0.01658 0.02041 1.87466 A17 2.07092 -0.00147 -0.01625 0.00226 -0.01409 2.05683 A18 2.15370 0.00391 0.02154 0.01006 0.03150 2.18520 A19 2.05848 -0.00244 -0.00530 -0.01263 -0.01802 2.04046 A20 1.92090 -0.00970 -0.09676 0.00020 -0.09656 1.82434 A21 1.92476 -0.00270 -0.02918 0.00404 -0.02575 1.89901 A22 1.94618 0.00139 0.01996 -0.01641 0.00373 1.94991 A23 1.94477 -0.00478 -0.03748 -0.00156 -0.03954 1.90523 A24 1.88708 0.00034 0.00227 0.00013 0.00248 1.88956 A25 1.87424 0.00385 0.02800 0.00922 0.03590 1.91014 A26 1.88422 0.00221 0.01958 0.00557 0.02542 1.90964 D1 2.93694 0.00171 0.06885 0.02357 0.09289 3.02983 D2 -0.39783 0.00097 0.05385 0.00029 0.05409 -0.34374 D3 -0.23918 0.00231 0.05765 0.05886 0.11656 -0.12261 D4 2.70924 0.00158 0.04265 0.03558 0.07776 2.78700 D5 3.08016 -0.00008 -0.03523 0.04255 0.00724 3.08741 D6 -0.02556 -0.00022 -0.02280 0.00591 -0.01682 -0.04239 D7 -3.06348 -0.00194 -0.02958 -0.08103 -0.11084 3.10886 D8 0.06386 -0.00247 -0.03052 -0.10727 -0.13802 -0.07416 D9 0.04325 -0.00190 -0.04139 -0.04647 -0.08763 -0.04438 D10 -3.11258 -0.00244 -0.04233 -0.07272 -0.11481 3.05579 D11 -2.60035 0.00074 0.06865 0.04481 0.11215 -2.48820 D12 -0.54247 -0.00116 0.03188 0.02992 0.06177 -0.48070 D13 1.50271 0.00222 0.05739 0.06074 0.11853 1.62124 D14 0.74105 0.00145 0.08538 0.06714 0.15184 0.89289 D15 2.79893 -0.00045 0.04861 0.05225 0.10146 2.90039 D16 -1.43908 0.00294 0.07412 0.08308 0.15822 -1.28086 D17 0.80446 -0.00040 0.01216 -0.00238 0.00866 0.81313 D18 -1.29228 0.00006 0.01527 0.00552 0.02019 -1.27209 D19 2.88417 -0.00042 0.00158 0.01081 0.01252 2.89669 D20 -2.53176 -0.00003 -0.00330 -0.01736 -0.02072 -2.55248 D21 1.65469 0.00043 -0.00019 -0.00946 -0.00920 1.64549 D22 -0.45205 -0.00004 -0.01387 -0.00417 -0.01687 -0.46891 D23 -2.78525 0.00016 -0.03298 0.14060 0.10796 -2.67728 D24 1.38531 0.00205 0.01155 0.13799 0.14914 1.53445 D25 -0.55561 0.00155 0.01147 0.11619 0.12803 -0.42758 D26 0.45910 -0.00155 0.00710 -0.03441 -0.02718 0.43192 D27 -1.65352 0.00034 0.05163 -0.03701 0.01400 -1.63952 D28 2.68874 -0.00015 0.05155 -0.05882 -0.00711 2.68163 D29 3.10748 -0.00032 -0.03781 0.06891 0.03069 3.13817 D30 0.07051 -0.00168 0.00324 -0.11039 -0.10673 -0.03622 Item Value Threshold Converged? Maximum Force 0.034442 0.002500 NO RMS Force 0.007567 0.001667 NO Maximum Displacement 0.390577 0.010000 NO RMS Displacement 0.131269 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.396419 0.000000 3 N 1.288261 2.305714 0.000000 4 C 3.753710 2.525324 4.739486 0.000000 5 C 2.495262 1.444890 3.645088 1.526054 0.000000 6 O 4.836019 3.608344 5.880005 1.210869 2.402439 7 N 1.391355 2.374960 2.375563 4.204813 2.812484 8 O 3.919696 2.771528 4.633722 1.340293 2.408606 9 C 2.424414 1.458788 2.690149 3.064414 2.509590 10 H 1.897016 3.174132 1.021987 5.582155 4.391010 11 H 2.615247 2.077938 3.856016 2.060377 1.095933 12 H 3.096808 2.152866 4.251146 2.114299 1.102222 13 H 2.064767 3.283637 2.603916 5.185146 3.818314 14 H 2.135850 2.637214 3.294684 3.905063 2.523441 15 H 4.896098 3.722869 5.592631 1.846121 3.217628 16 H 2.597694 2.083657 2.367287 3.806741 3.341998 17 H 2.832825 2.127546 2.992808 3.814793 3.077219 18 H 3.325486 2.088700 3.711266 2.584256 2.595024 6 7 8 9 10 6 O 0.000000 7 N 5.133843 0.000000 8 O 2.247596 4.629193 0.000000 9 C 4.055645 3.664044 3.009414 0.000000 10 H 6.704792 2.437390 5.526114 3.690495 0.000000 11 H 2.812822 2.444548 2.855672 3.405077 4.419472 12 H 2.516617 3.232769 3.255442 2.963687 4.941396 13 H 6.120503 1.008318 5.531434 4.465013 2.245133 14 H 4.659893 1.006048 4.571292 4.032112 3.439186 15 H 2.254018 5.567225 0.977125 3.827519 6.490657 16 H 4.885717 3.975021 3.403044 1.090104 3.364486 17 H 4.647314 3.972044 3.987164 1.100190 3.884159 18 H 3.433191 4.457242 2.434853 1.090848 4.722996 11 12 13 14 15 11 H 0.000000 12 H 1.771675 0.000000 13 H 3.379154 4.212819 0.000000 14 H 1.935405 2.768933 1.716700 0.000000 15 H 3.623127 3.927610 6.471998 5.440659 0.000000 16 H 4.074120 3.958543 4.620027 4.544529 4.204253 17 H 4.012199 3.172460 4.709041 4.334623 4.756410 18 H 3.591301 3.016798 5.337361 4.657905 3.072402 16 17 18 16 H 0.000000 17 H 1.774952 0.000000 18 H 1.780428 1.788355 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799302 -0.147357 0.102893 2 7 0 -0.501954 0.241721 -0.236949 3 7 0 -2.667706 0.771394 0.350659 4 6 0 1.952963 -0.250888 0.091651 5 6 0 0.580850 -0.700574 -0.402241 6 8 0 2.983076 -0.683230 -0.375415 7 7 0 -2.057354 -1.514211 0.134359 8 8 0 1.911991 0.684397 1.050790 9 6 0 -0.343726 1.611808 -0.712225 10 1 0 -3.579474 0.347266 0.533017 11 1 0 0.384774 -1.581090 0.220105 12 1 0 0.730905 -1.053805 -1.435490 13 1 0 -2.981284 -1.812980 0.406017 14 1 0 -1.404141 -2.233868 -0.125521 15 1 0 2.849757 0.862177 1.259987 16 1 0 -0.886990 2.280409 -0.044270 17 1 0 -0.745003 1.739084 -1.728688 18 1 0 0.715316 1.873204 -0.705119 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2090789 0.9600240 0.8328437 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.6451403097 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.529012626 A.U. after 16 cycles Convg = 0.6785D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007847077 RMS 0.001983001 Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.68D-01 RLast= 5.40D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01079 0.01361 0.01413 0.01714 0.02305 Eigenvalues --- 0.02529 0.02957 0.02963 0.03143 0.03277 Eigenvalues --- 0.04012 0.04988 0.06784 0.07667 0.07962 Eigenvalues --- 0.10878 0.13932 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16056 0.17798 0.21628 Eigenvalues --- 0.23708 0.24590 0.24824 0.25143 0.26438 Eigenvalues --- 0.29721 0.34202 0.34260 0.34434 0.34638 Eigenvalues --- 0.35037 0.36246 0.41432 0.42037 0.54609 Eigenvalues --- 0.60035 0.61027 0.62797 0.68825 0.73631 Eigenvalues --- 0.74867 0.86857 0.966401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.392 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.98057 0.01943 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.14023438 RMS(Int)= 0.00783892 Iteration 2 RMS(Cart)= 0.01202005 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00006303 RMS(Int)= 0.00126317 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00126317 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63885 -0.00143 -0.00080 0.00913 0.00833 2.64718 R2 2.43446 0.00168 -0.00004 0.00367 0.00362 2.43808 R3 2.62928 -0.00426 -0.00083 0.00657 0.00574 2.63502 R4 2.73045 -0.00291 0.00015 -0.00966 -0.00951 2.72094 R5 2.75671 0.00240 -0.00049 0.01269 0.01221 2.76892 R6 1.93128 -0.00071 -0.00085 0.01135 0.01050 1.94177 R7 2.88382 0.00233 -0.00091 0.01930 0.01839 2.90221 R8 2.28821 0.00117 0.00042 -0.00464 -0.00422 2.28399 R9 2.53279 0.00785 -0.00127 0.02722 0.02594 2.55873 R10 2.07101 0.00072 0.00011 0.00037 0.00048 2.07149 R11 2.08290 -0.00098 -0.00006 -0.00195 -0.00201 2.08088 R12 1.90545 -0.00175 -0.00060 0.00603 0.00542 1.91087 R13 1.90116 -0.00089 -0.00046 0.00544 0.00498 1.90614 R14 1.84650 0.00016 -0.00091 0.01379 0.01288 1.85938 R15 2.06000 -0.00042 0.00004 -0.00178 -0.00174 2.05826 R16 2.07906 -0.00054 -0.00000 -0.00167 -0.00167 2.07739 R17 2.06140 -0.00039 -0.00003 -0.00056 -0.00059 2.06081 A1 2.06504 0.00412 0.00080 0.00305 0.00383 2.06887 A2 2.03928 -0.00413 0.00030 -0.02013 -0.01984 2.01944 A3 2.17881 0.00001 -0.00111 0.01719 0.01607 2.19488 A4 2.14405 -0.00176 -0.00085 0.00409 0.00292 2.14697 A5 2.02834 0.00277 0.00049 0.00140 0.00159 2.02993 A6 2.08742 -0.00114 0.00049 -0.01456 -0.01431 2.07311 A7 1.91744 0.00318 0.00103 0.00692 0.00795 1.92539 A8 2.13513 0.00144 -0.00064 0.01581 0.00894 2.14407 A9 1.99297 0.00050 0.00100 -0.01104 -0.01618 1.97679 A10 2.15460 -0.00179 -0.00044 0.00117 -0.00540 2.14919 A11 2.03154 0.00088 0.00126 -0.01400 -0.01277 2.01877 A12 1.90173 -0.00037 -0.00000 0.00328 0.00336 1.90509 A13 2.00233 -0.00087 -0.00096 0.00145 0.00042 2.00274 A14 1.78629 0.00111 0.00012 0.01434 0.01451 1.80080 A15 1.84982 -0.00035 -0.00006 -0.00337 -0.00351 1.84631 A16 1.87466 -0.00024 -0.00040 0.00055 0.00016 1.87482 A17 2.05683 0.00099 0.00027 0.00209 0.00211 2.05895 A18 2.18520 -0.00154 -0.00061 -0.00087 -0.00173 2.18346 A19 2.04046 0.00051 0.00035 -0.00269 -0.00259 2.03787 A20 1.82434 0.00474 0.00188 0.00373 0.00560 1.82994 A21 1.89901 0.00120 0.00050 0.00140 0.00190 1.90092 A22 1.94991 -0.00053 -0.00007 -0.00343 -0.00351 1.94640 A23 1.90523 0.00133 0.00077 -0.00270 -0.00193 1.90330 A24 1.88956 -0.00032 -0.00005 -0.00111 -0.00115 1.88840 A25 1.91014 -0.00099 -0.00070 0.00499 0.00430 1.91444 A26 1.90964 -0.00072 -0.00049 0.00107 0.00057 1.91021 D1 3.02983 0.00122 -0.00180 0.07578 0.07414 3.10398 D2 -0.34374 0.00046 -0.00105 0.02952 0.02837 -0.31537 D3 -0.12261 0.00132 -0.00226 0.08693 0.08476 -0.03785 D4 2.78700 0.00056 -0.00151 0.04067 0.03899 2.82599 D5 3.08741 0.00003 -0.00014 0.00553 0.00546 3.09287 D6 -0.04239 -0.00006 0.00033 -0.00633 -0.00607 -0.04846 D7 3.10886 -0.00091 0.00215 -0.06123 -0.05909 3.04977 D8 -0.07416 -0.00205 0.00268 -0.10506 -0.10237 -0.17653 D9 -0.04438 -0.00077 0.00170 -0.04939 -0.04770 -0.09208 D10 3.05579 -0.00191 0.00223 -0.09322 -0.09099 2.96481 D11 -2.48820 0.00026 -0.00218 0.08633 0.08422 -2.40398 D12 -0.48070 0.00194 -0.00120 0.09835 0.09720 -0.38350 D13 1.62124 0.00077 -0.00230 0.10244 0.10017 1.72141 D14 0.89289 0.00055 -0.00295 0.13196 0.12898 1.02187 D15 2.90039 0.00223 -0.00197 0.14398 0.14195 3.04235 D16 -1.28086 0.00107 -0.00307 0.14807 0.14493 -1.13593 D17 0.81313 0.00047 -0.00017 0.02659 0.02636 0.83948 D18 -1.27209 0.00041 -0.00039 0.02917 0.02872 -1.24338 D19 2.89669 0.00076 -0.00024 0.03187 0.03156 2.92825 D20 -2.55248 -0.00038 0.00040 -0.01554 -0.01507 -2.56755 D21 1.64549 -0.00043 0.00018 -0.01296 -0.01271 1.63278 D22 -0.46891 -0.00008 0.00033 -0.01026 -0.00987 -0.47878 D23 -2.67728 -0.00149 -0.00210 -0.03912 -0.04126 -2.71855 D24 1.53445 -0.00225 -0.00290 -0.04570 -0.04857 1.48588 D25 -0.42758 -0.00230 -0.00249 -0.05085 -0.05331 -0.48089 D26 0.43192 0.00355 0.00053 0.15926 0.15974 0.59166 D27 -1.63952 0.00279 -0.00027 0.15268 0.15243 -1.48709 D28 2.68163 0.00274 0.00014 0.14754 0.14769 2.82933 D29 3.13817 -0.00262 -0.00060 -0.11234 -0.11199 3.02618 D30 -0.03622 0.00256 0.00207 0.08887 0.08999 0.05377 Item Value Threshold Converged? Maximum Force 0.007847 0.002500 NO RMS Force 0.001983 0.001667 NO Maximum Displacement 0.631216 0.010000 NO RMS Displacement 0.142169 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.400828 0.000000 3 N 1.290178 2.313811 0.000000 4 C 3.732251 2.519413 4.738020 0.000000 5 C 2.496661 1.439859 3.650589 1.535785 0.000000 6 O 4.829170 3.611469 5.886158 1.208636 2.415160 7 N 1.394394 2.366666 2.389858 4.129459 2.790916 8 O 3.852934 2.794712 4.628786 1.354022 2.415477 9 C 2.434857 1.465248 2.699948 3.099890 2.500329 10 H 1.908143 3.190078 1.027543 5.576413 4.403943 11 H 2.600699 2.076188 3.865402 2.080356 1.096187 12 H 3.135207 2.147848 4.261746 2.119267 1.101156 13 H 2.071086 3.281381 2.628574 5.099173 3.798379 14 H 2.139955 2.624925 3.304868 3.827248 2.495271 15 H 4.835928 3.755447 5.594225 1.866633 3.233780 16 H 2.619088 2.089960 2.403076 3.817319 3.338552 17 H 2.827267 2.130067 2.966338 3.872320 3.059554 18 H 3.336627 2.092691 3.731359 2.641722 2.582322 6 7 8 9 10 6 O 0.000000 7 N 5.080454 0.000000 8 O 2.254661 4.428760 0.000000 9 C 4.088379 3.672920 3.218854 0.000000 10 H 6.710135 2.468011 5.477188 3.709364 0.000000 11 H 2.818878 2.355490 2.801614 3.412192 4.424184 12 H 2.539791 3.313911 3.285776 2.891370 4.980429 13 H 6.055074 1.011189 5.296204 4.487215 2.288748 14 H 4.602830 1.008684 4.362352 4.027719 3.465287 15 H 2.268334 5.361875 0.983941 4.053822 6.442633 16 H 4.890158 3.993389 3.565212 1.089184 3.406152 17 H 4.717178 3.983871 4.221832 1.099305 3.871042 18 H 3.470209 4.454671 2.770600 1.090534 4.749302 11 12 13 14 15 11 H 0.000000 12 H 1.771125 0.000000 13 H 3.289959 4.302464 0.000000 14 H 1.809833 2.859271 1.720024 0.000000 15 H 3.570394 3.973006 6.220872 5.224208 0.000000 16 H 4.107257 3.900687 4.652501 4.552748 4.379604 17 H 3.975786 3.094492 4.740651 4.326709 5.032050 18 H 3.613795 2.902211 5.346077 4.640608 3.429108 16 17 18 16 H 0.000000 17 H 1.772749 0.000000 18 H 1.782125 1.787736 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780263 -0.183103 0.097174 2 7 0 -0.508318 0.291533 -0.248078 3 7 0 -2.695514 0.673155 0.403275 4 6 0 1.951451 -0.174486 0.034417 5 6 0 0.595115 -0.578575 -0.561989 6 8 0 3.006689 -0.513154 -0.447848 7 7 0 -1.935324 -1.568672 0.075032 8 8 0 1.847553 0.411719 1.250536 9 6 0 -0.423618 1.703817 -0.629169 10 1 0 -3.585125 0.193528 0.588732 11 1 0 0.412018 -1.565159 -0.120680 12 1 0 0.773451 -0.726907 -1.638437 13 1 0 -2.813895 -1.952742 0.396133 14 1 0 -1.264902 -2.221422 -0.301660 15 1 0 2.775695 0.517513 1.559565 16 1 0 -0.952708 2.301764 0.111672 17 1 0 -0.885454 1.885201 -1.610127 18 1 0 0.624970 2.001679 -0.660889 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1106553 0.9551965 0.8510629 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.5065168202 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.529645365 A.U. after 15 cycles Convg = 0.6692D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008018134 RMS 0.002667194 Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.98D-01 RLast= 4.78D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01035 0.01359 0.01413 0.01750 0.02251 Eigenvalues --- 0.02701 0.02957 0.03137 0.03273 0.04002 Eigenvalues --- 0.04235 0.05050 0.06814 0.07704 0.07967 Eigenvalues --- 0.10859 0.13939 0.15918 0.15987 0.16000 Eigenvalues --- 0.16000 0.16004 0.16053 0.17244 0.21579 Eigenvalues --- 0.23448 0.24274 0.24701 0.25234 0.28696 Eigenvalues --- 0.30600 0.34241 0.34307 0.34469 0.34629 Eigenvalues --- 0.35097 0.37740 0.41487 0.42490 0.55224 Eigenvalues --- 0.60316 0.61009 0.63166 0.69025 0.73640 Eigenvalues --- 0.75794 0.85592 0.966491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.356 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03816210 RMS(Int)= 0.00069741 Iteration 2 RMS(Cart)= 0.00096255 RMS(Int)= 0.00023880 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00023880 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64718 -0.00245 0.00000 -0.00513 -0.00513 2.64205 R2 2.43808 -0.00335 0.00000 -0.00258 -0.00258 2.43550 R3 2.63502 -0.00612 0.00000 -0.00743 -0.00743 2.62759 R4 2.72094 -0.00054 0.00000 -0.00011 -0.00011 2.72083 R5 2.76892 -0.00299 0.00000 -0.00413 -0.00413 2.76479 R6 1.94177 -0.00537 0.00000 -0.00686 -0.00686 1.93491 R7 2.90221 -0.00326 0.00000 -0.00560 -0.00560 2.89662 R8 2.28399 0.00274 0.00000 0.00394 0.00394 2.28793 R9 2.55873 -0.00257 0.00000 -0.00323 -0.00323 2.55550 R10 2.07149 -0.00232 0.00000 -0.00295 -0.00295 2.06855 R11 2.08088 -0.00004 0.00000 -0.00059 -0.00059 2.08030 R12 1.91087 -0.00414 0.00000 -0.00503 -0.00503 1.90584 R13 1.90614 -0.00440 0.00000 -0.00413 -0.00413 1.90201 R14 1.85938 -0.00656 0.00000 -0.00682 -0.00682 1.85256 R15 2.05826 0.00019 0.00000 0.00018 0.00018 2.05844 R16 2.07739 -0.00029 0.00000 -0.00024 -0.00024 2.07714 R17 2.06081 0.00147 0.00000 0.00233 0.00233 2.06314 A1 2.06887 -0.00166 0.00000 0.00020 0.00020 2.06907 A2 2.01944 0.00802 0.00000 0.01217 0.01216 2.03160 A3 2.19488 -0.00636 0.00000 -0.01237 -0.01237 2.18251 A4 2.14697 0.00744 0.00000 0.01313 0.01314 2.16011 A5 2.02993 -0.00067 0.00000 0.00284 0.00284 2.03276 A6 2.07311 -0.00670 0.00000 -0.01450 -0.01452 2.05859 A7 1.92539 0.00089 0.00000 0.00549 0.00549 1.93088 A8 2.14407 0.00109 0.00000 0.00405 0.00292 2.14699 A9 1.97679 -0.00080 0.00000 0.00233 0.00120 1.97800 A10 2.14919 0.00057 0.00000 0.00695 0.00582 2.15501 A11 2.01877 -0.00196 0.00000 -0.00233 -0.00235 2.01642 A12 1.90509 0.00254 0.00000 0.01202 0.01203 1.91712 A13 2.00274 -0.00068 0.00000 -0.00605 -0.00607 1.99667 A14 1.80080 -0.00102 0.00000 0.00006 0.00005 1.80085 A15 1.84631 0.00119 0.00000 -0.00298 -0.00302 1.84329 A16 1.87482 -0.00006 0.00000 -0.00023 -0.00022 1.87460 A17 2.05895 0.00006 0.00000 0.00043 0.00011 2.05906 A18 2.18346 -0.00034 0.00000 -0.00458 -0.00489 2.17857 A19 2.03787 0.00012 0.00000 0.00085 0.00054 2.03841 A20 1.82994 0.00231 0.00000 0.01557 0.01557 1.84551 A21 1.90092 0.00098 0.00000 0.00569 0.00568 1.90660 A22 1.94640 0.00052 0.00000 0.00397 0.00395 1.95035 A23 1.90330 -0.00011 0.00000 0.00003 0.00004 1.90333 A24 1.88840 -0.00016 0.00000 0.00068 0.00065 1.88905 A25 1.91444 -0.00063 0.00000 -0.00491 -0.00491 1.90953 A26 1.91021 -0.00062 0.00000 -0.00556 -0.00556 1.90465 D1 3.10398 0.00028 0.00000 0.00115 0.00113 3.10511 D2 -0.31537 -0.00063 0.00000 0.00472 0.00477 -0.31060 D3 -0.03785 0.00024 0.00000 -0.00258 -0.00263 -0.04047 D4 2.82599 -0.00067 0.00000 0.00099 0.00102 2.82701 D5 3.09287 0.00001 0.00000 -0.00383 -0.00381 3.08906 D6 -0.04846 0.00005 0.00000 0.00031 0.00029 -0.04817 D7 3.04977 -0.00003 0.00000 0.00185 0.00183 3.05160 D8 -0.17653 -0.00235 0.00000 -0.04609 -0.04608 -0.22261 D9 -0.09208 -0.00007 0.00000 -0.00218 -0.00219 -0.09427 D10 2.96481 -0.00239 0.00000 -0.05012 -0.05010 2.91471 D11 -2.40398 -0.00043 0.00000 -0.01202 -0.01203 -2.41600 D12 -0.38350 -0.00115 0.00000 -0.00495 -0.00495 -0.38845 D13 1.72141 0.00020 0.00000 -0.00043 -0.00046 1.72095 D14 1.02187 -0.00047 0.00000 -0.01842 -0.01841 1.00346 D15 3.04235 -0.00119 0.00000 -0.01135 -0.01134 3.03101 D16 -1.13593 0.00016 0.00000 -0.00683 -0.00684 -1.14277 D17 0.83948 -0.00048 0.00000 -0.00305 -0.00302 0.83646 D18 -1.24338 -0.00124 0.00000 -0.00999 -0.00999 -1.25336 D19 2.92825 -0.00073 0.00000 -0.00559 -0.00558 2.92267 D20 -2.56755 0.00096 0.00000 0.00485 0.00484 -2.56271 D21 1.63278 0.00021 0.00000 -0.00210 -0.00213 1.63065 D22 -0.47878 0.00072 0.00000 0.00230 0.00228 -0.47650 D23 -2.71855 0.00363 0.00000 0.05202 0.05201 -2.66654 D24 1.48588 0.00225 0.00000 0.03841 0.03841 1.52430 D25 -0.48089 0.00227 0.00000 0.03975 0.03976 -0.44113 D26 0.59166 -0.00186 0.00000 -0.03353 -0.03354 0.55812 D27 -1.48709 -0.00325 0.00000 -0.04714 -0.04714 -1.53423 D28 2.82933 -0.00322 0.00000 -0.04580 -0.04580 2.78353 D29 3.02618 0.00315 0.00000 0.04993 0.05001 3.07619 D30 0.05377 -0.00242 0.00000 -0.03559 -0.03567 0.01810 Item Value Threshold Converged? Maximum Force 0.008018 0.002500 NO RMS Force 0.002667 0.001667 NO Maximum Displacement 0.125143 0.010000 NO RMS Displacement 0.038202 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.398114 0.000000 3 N 1.288811 2.310423 0.000000 4 C 3.734895 2.514964 4.733343 0.000000 5 C 2.503068 1.439799 3.652776 1.532824 0.000000 6 O 4.835779 3.602463 5.879535 1.210723 2.416121 7 N 1.390462 2.370021 2.377530 4.158959 2.817481 8 O 3.852930 2.779116 4.615197 1.352312 2.412501 9 C 2.432839 1.463063 2.698482 3.070009 2.487597 10 H 1.907718 3.185743 1.023911 5.576800 4.409467 11 H 2.625992 2.083553 3.888041 2.076771 1.094628 12 H 3.137226 2.143472 4.258321 2.114161 1.100845 13 H 2.065466 3.280206 2.610465 5.127778 3.822494 14 H 2.131848 2.631480 3.288420 3.884234 2.535523 15 H 4.833186 3.734895 5.570215 1.873246 3.236325 16 H 2.622573 2.092225 2.407265 3.791976 3.331560 17 H 2.833456 2.130827 2.973687 3.839081 3.048440 18 H 3.334542 2.091741 3.730122 2.597571 2.563463 6 7 8 9 10 6 O 0.000000 7 N 5.129066 0.000000 8 O 2.258464 4.465157 0.000000 9 C 4.035623 3.672812 3.157237 0.000000 10 H 6.713868 2.455222 5.473735 3.704560 0.000000 11 H 2.833688 2.407662 2.820318 3.407502 4.454425 12 H 2.530207 3.338914 3.274705 2.873618 4.980676 13 H 6.106967 1.008529 5.333507 4.481156 2.270192 14 H 4.684226 1.006498 4.435088 4.026936 3.445295 15 H 2.287046 5.407849 0.980332 3.972105 6.432374 16 H 4.842898 3.995085 3.505671 1.089282 3.405663 17 H 4.653051 3.990414 4.158664 1.099177 3.875343 18 H 3.393954 4.457184 2.684961 1.091767 4.744940 11 12 13 14 15 11 H 0.000000 12 H 1.769476 0.000000 13 H 3.343202 4.326342 0.000000 14 H 1.884843 2.888910 1.716182 0.000000 15 H 3.601484 3.967652 6.269621 5.315477 0.000000 16 H 4.111895 3.887391 4.647293 4.556695 4.292824 17 H 3.975825 3.074183 4.742310 4.320912 4.945165 18 H 3.596228 2.880930 5.342807 4.647788 3.317090 16 17 18 16 H 0.000000 17 H 1.773140 0.000000 18 H 1.780128 1.785111 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785437 -0.165781 0.096258 2 7 0 -0.501600 0.269347 -0.246012 3 7 0 -2.681403 0.717785 0.374806 4 6 0 1.948952 -0.210247 0.053707 5 6 0 0.593965 -0.619094 -0.534855 6 8 0 3.006565 -0.525094 -0.444465 7 7 0 -1.991078 -1.540939 0.102288 8 8 0 1.845244 0.444923 1.232157 9 6 0 -0.373844 1.669603 -0.650383 10 1 0 -3.584086 0.270777 0.558496 11 1 0 0.409035 -1.597273 -0.079687 12 1 0 0.774810 -0.784170 -1.608124 13 1 0 -2.883827 -1.884393 0.421928 14 1 0 -1.358113 -2.218463 -0.289319 15 1 0 2.765542 0.596806 1.533874 16 1 0 -0.893010 2.300144 0.070324 17 1 0 -0.811977 1.848609 -1.642444 18 1 0 0.683910 1.939089 -0.672519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1510024 0.9539947 0.8498199 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.9909135313 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.530938408 A.U. after 13 cycles Convg = 0.2471D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003713311 RMS 0.001052479 Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00813 0.01360 0.01413 0.01740 0.01905 Eigenvalues --- 0.02587 0.02980 0.03068 0.03268 0.03656 Eigenvalues --- 0.04002 0.05088 0.06789 0.07655 0.07933 Eigenvalues --- 0.10978 0.13902 0.15782 0.15975 0.16000 Eigenvalues --- 0.16003 0.16013 0.16225 0.17208 0.21502 Eigenvalues --- 0.23529 0.24103 0.24789 0.25323 0.28737 Eigenvalues --- 0.32970 0.34256 0.34436 0.34594 0.34942 Eigenvalues --- 0.35614 0.36727 0.41483 0.41726 0.51444 Eigenvalues --- 0.60209 0.61012 0.63291 0.68188 0.73746 Eigenvalues --- 0.75215 0.85724 0.974591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.824 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.44742 -0.44742 Cosine: 0.824 > 0.500 Length: 1.214 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04788830 RMS(Int)= 0.00225204 Iteration 2 RMS(Cart)= 0.00235749 RMS(Int)= 0.00079330 Iteration 3 RMS(Cart)= 0.00001202 RMS(Int)= 0.00079323 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079323 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64205 -0.00331 -0.00230 -0.00830 -0.01060 2.63146 R2 2.43550 -0.00081 -0.00116 -0.00061 -0.00177 2.43373 R3 2.62759 -0.00302 -0.00332 -0.00599 -0.00932 2.61827 R4 2.72083 -0.00080 -0.00005 -0.00529 -0.00534 2.71548 R5 2.76479 -0.00146 -0.00185 -0.00211 -0.00396 2.76083 R6 1.93491 -0.00285 -0.00307 -0.00513 -0.00820 1.92671 R7 2.89662 -0.00147 -0.00250 -0.00095 -0.00345 2.89317 R8 2.28793 -0.00108 0.00176 -0.00199 -0.00023 2.28770 R9 2.55550 -0.00241 -0.00145 0.00255 0.00111 2.55661 R10 2.06855 -0.00013 -0.00132 0.00003 -0.00129 2.06726 R11 2.08030 0.00007 -0.00026 -0.00035 -0.00062 2.07968 R12 1.90584 -0.00191 -0.00225 -0.00365 -0.00590 1.89995 R13 1.90201 -0.00145 -0.00185 -0.00178 -0.00363 1.89837 R14 1.85256 -0.00371 -0.00305 -0.00493 -0.00798 1.84458 R15 2.05844 0.00014 0.00008 0.00011 0.00020 2.05864 R16 2.07714 -0.00010 -0.00011 -0.00067 -0.00077 2.07637 R17 2.06314 0.00042 0.00104 0.00192 0.00296 2.06610 A1 2.06907 0.00019 0.00009 0.00235 0.00234 2.07141 A2 2.03160 0.00041 0.00544 -0.00805 -0.00271 2.02889 A3 2.18251 -0.00060 -0.00554 0.00581 0.00017 2.18268 A4 2.16011 0.00065 0.00588 0.00344 0.00931 2.16942 A5 2.03276 0.00066 0.00127 0.00728 0.00855 2.04131 A6 2.05859 -0.00129 -0.00650 -0.01203 -0.01853 2.04006 A7 1.93088 0.00011 0.00246 0.00257 0.00502 1.93591 A8 2.14699 0.00082 0.00131 0.00768 0.00803 2.15502 A9 1.97800 -0.00034 0.00054 -0.00715 -0.00757 1.97043 A10 2.15501 -0.00038 0.00260 0.00070 0.00234 2.15735 A11 2.01642 -0.00075 -0.00105 -0.00908 -0.01020 2.00622 A12 1.91712 0.00018 0.00538 0.00220 0.00763 1.92475 A13 1.99667 -0.00039 -0.00271 -0.00640 -0.00918 1.98749 A14 1.80085 0.00042 0.00002 0.01331 0.01335 1.81420 A15 1.84329 0.00066 -0.00135 0.00220 0.00072 1.84401 A16 1.87460 -0.00000 -0.00010 0.00013 0.00004 1.87464 A17 2.05906 0.00025 0.00005 -0.00067 -0.00433 2.05473 A18 2.17857 -0.00086 -0.00219 -0.01365 -0.01954 2.15904 A19 2.03841 0.00036 0.00024 -0.00085 -0.00447 2.03394 A20 1.84551 0.00002 0.00697 0.00252 0.00949 1.85500 A21 1.90660 0.00037 0.00254 0.00483 0.00735 1.91395 A22 1.95035 -0.00022 0.00177 -0.00133 0.00042 1.95077 A23 1.90333 0.00028 0.00002 0.00093 0.00094 1.90427 A24 1.88905 0.00005 0.00029 0.00116 0.00142 1.89047 A25 1.90953 -0.00032 -0.00219 -0.00229 -0.00449 1.90505 A26 1.90465 -0.00018 -0.00249 -0.00336 -0.00585 1.89880 D1 3.10511 -0.00001 0.00050 0.02171 0.02221 3.12731 D2 -0.31060 -0.00013 0.00213 0.01432 0.01647 -0.29413 D3 -0.04047 0.00042 -0.00118 0.04771 0.04652 0.00605 D4 2.82701 0.00029 0.00045 0.04033 0.04079 2.86779 D5 3.08906 0.00013 -0.00171 0.00685 0.00518 3.09424 D6 -0.04817 -0.00034 0.00013 -0.02156 -0.02146 -0.06963 D7 3.05160 0.00002 0.00082 -0.01715 -0.01678 3.03482 D8 -0.22261 -0.00233 -0.02062 -0.15733 -0.17748 -0.40009 D9 -0.09427 0.00048 -0.00098 0.01074 0.00928 -0.08499 D10 2.91471 -0.00187 -0.02242 -0.12945 -0.15141 2.76329 D11 -2.41600 0.00009 -0.00538 0.04208 0.03674 -2.37926 D12 -0.38845 0.00027 -0.00222 0.05487 0.05266 -0.33579 D13 1.72095 0.00014 -0.00020 0.05225 0.05199 1.77294 D14 1.00346 -0.00007 -0.00824 0.04672 0.03853 1.04199 D15 3.03101 0.00011 -0.00507 0.05951 0.05445 3.08546 D16 -1.14277 -0.00002 -0.00306 0.05689 0.05378 -1.08899 D17 0.83646 -0.00010 -0.00135 -0.00230 -0.00363 0.83283 D18 -1.25336 -0.00027 -0.00447 -0.00609 -0.01056 -1.26392 D19 2.92267 -0.00010 -0.00250 -0.00165 -0.00414 2.91853 D20 -2.56271 0.00008 0.00217 -0.00693 -0.00476 -2.56747 D21 1.63065 -0.00010 -0.00095 -0.01072 -0.01169 1.61896 D22 -0.47650 0.00008 0.00102 -0.00629 -0.00527 -0.48177 D23 -2.66654 0.00091 0.02327 0.03751 0.06079 -2.60574 D24 1.52430 0.00081 0.01719 0.03062 0.04785 1.57215 D25 -0.44113 0.00040 0.01779 0.02433 0.04213 -0.39900 D26 0.55812 -0.00038 -0.01501 0.02153 0.00649 0.56461 D27 -1.53423 -0.00049 -0.02109 0.01464 -0.00645 -1.54068 D28 2.78353 -0.00089 -0.02049 0.00835 -0.01217 2.77136 D29 3.07619 0.00090 0.02238 0.01450 0.03683 3.11302 D30 0.01810 -0.00046 -0.01596 -0.00194 -0.01786 0.00024 Item Value Threshold Converged? Maximum Force 0.003713 0.002500 NO RMS Force 0.001052 0.001667 YES Maximum Displacement 0.137499 0.010000 NO RMS Displacement 0.048359 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.392507 0.000000 3 N 1.287875 2.306342 0.000000 4 C 3.712439 2.502944 4.713488 0.000000 5 C 2.501821 1.436972 3.649999 1.530998 0.000000 6 O 4.822747 3.584234 5.857206 1.210601 2.419511 7 N 1.385531 2.359080 2.372397 4.120496 2.815547 8 O 3.800347 2.757061 4.572926 1.352898 2.405427 9 C 2.432714 1.460969 2.702009 3.053879 2.469438 10 H 1.906784 3.179198 1.019572 5.551851 4.406913 11 H 2.628993 2.085983 3.896155 2.085176 1.093946 12 H 3.148694 2.134517 4.254443 2.112900 1.100520 13 H 2.055916 3.264787 2.599581 5.082734 3.817800 14 H 2.115082 2.623553 3.262571 3.897062 2.554690 15 H 4.775506 3.704325 5.513635 1.877146 3.232228 16 H 2.631595 2.095750 2.423329 3.771844 3.322684 17 H 2.839990 2.128968 2.981022 3.826172 3.025192 18 H 3.333474 2.091774 3.735479 2.581805 2.541191 6 7 8 9 10 6 O 0.000000 7 N 5.126243 0.000000 8 O 2.260298 4.372291 0.000000 9 C 3.980707 3.670402 3.159738 0.000000 10 H 6.695648 2.455587 5.415701 3.705928 0.000000 11 H 2.865836 2.391741 2.826299 3.399348 4.459963 12 H 2.529602 3.387902 3.268258 2.821825 4.987996 13 H 6.100905 1.005408 5.226285 4.475300 2.267423 14 H 4.737708 1.004577 4.412807 4.009939 3.417854 15 H 2.297761 5.319328 0.976110 3.949226 6.362164 16 H 4.782681 3.996153 3.498684 1.089385 3.417066 17 H 4.599093 4.007351 4.164884 1.098767 3.885295 18 H 3.317761 4.448494 2.713257 1.093334 4.746831 11 12 13 14 15 11 H 0.000000 12 H 1.768691 0.000000 13 H 3.329109 4.374440 0.000000 14 H 1.899905 2.940435 1.709530 0.000000 15 H 3.620862 3.964474 6.164061 5.308232 0.000000 16 H 4.124740 3.845650 4.644104 4.551767 4.251870 17 H 3.949533 3.013878 4.759325 4.291867 4.930385 18 H 3.586904 2.812280 5.330518 4.637253 3.312923 16 17 18 16 H 0.000000 17 H 1.773804 0.000000 18 H 1.778657 1.782326 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776190 -0.164303 0.081944 2 7 0 -0.496840 0.273973 -0.250100 3 7 0 -2.672151 0.711934 0.378730 4 6 0 1.935636 -0.227944 0.059523 5 6 0 0.596285 -0.597001 -0.583822 6 8 0 3.007883 -0.447487 -0.457817 7 7 0 -1.971632 -1.535967 0.088076 8 8 0 1.795098 0.336305 1.281082 9 6 0 -0.351228 1.683313 -0.606455 10 1 0 -3.571645 0.266575 0.557876 11 1 0 0.399069 -1.609575 -0.219791 12 1 0 0.795280 -0.668311 -1.663849 13 1 0 -2.857696 -1.880764 0.414960 14 1 0 -1.400501 -2.182721 -0.426407 15 1 0 2.698407 0.506334 1.609585 16 1 0 -0.860622 2.302397 0.131117 17 1 0 -0.779949 1.900213 -1.594606 18 1 0 0.711146 1.941347 -0.619089 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1555263 0.9609243 0.8630361 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.2581390702 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.531813927 A.U. after 13 cycles Convg = 0.6523D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002938106 RMS 0.000877437 Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 2.94D-01 DXMaxT set to 8.81D-01 Eigenvalues --- 0.00353 0.01358 0.01392 0.01478 0.01767 Eigenvalues --- 0.02489 0.02979 0.03031 0.03272 0.04002 Eigenvalues --- 0.04879 0.05566 0.06835 0.07747 0.07904 Eigenvalues --- 0.10887 0.13871 0.15864 0.15981 0.16000 Eigenvalues --- 0.16012 0.16022 0.16227 0.17712 0.21969 Eigenvalues --- 0.23703 0.24614 0.25019 0.26045 0.29240 Eigenvalues --- 0.33034 0.34257 0.34440 0.34592 0.34991 Eigenvalues --- 0.35581 0.38462 0.41373 0.43147 0.55503 Eigenvalues --- 0.60263 0.61099 0.63831 0.69548 0.73731 Eigenvalues --- 0.78053 0.92645 0.974501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.317 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06019737 RMS(Int)= 0.01979029 Iteration 2 RMS(Cart)= 0.02053727 RMS(Int)= 0.00382053 Iteration 3 RMS(Cart)= 0.00108964 RMS(Int)= 0.00364956 Iteration 4 RMS(Cart)= 0.00001000 RMS(Int)= 0.00364955 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00364955 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63146 0.00011 0.00000 -0.01215 -0.01215 2.61930 R2 2.43373 0.00083 0.00000 -0.00153 -0.00153 2.43220 R3 2.61827 0.00294 0.00000 -0.00722 -0.00722 2.61105 R4 2.71548 0.00185 0.00000 -0.00099 -0.00099 2.71450 R5 2.76083 -0.00040 0.00000 -0.00650 -0.00650 2.75433 R6 1.92671 0.00036 0.00000 -0.01029 -0.01029 1.91642 R7 2.89317 0.00017 0.00000 -0.00383 -0.00383 2.88934 R8 2.28770 -0.00118 0.00000 -0.00029 -0.00029 2.28742 R9 2.55661 -0.00287 0.00000 -0.00040 -0.00040 2.55620 R10 2.06726 0.00012 0.00000 -0.00349 -0.00349 2.06377 R11 2.07968 0.00015 0.00000 -0.00057 -0.00057 2.07911 R12 1.89995 0.00120 0.00000 -0.00564 -0.00564 1.89431 R13 1.89837 0.00116 0.00000 -0.00313 -0.00313 1.89524 R14 1.84458 -0.00015 0.00000 -0.01068 -0.01068 1.83390 R15 2.05864 0.00008 0.00000 0.00046 0.00046 2.05910 R16 2.07637 0.00026 0.00000 -0.00025 -0.00025 2.07612 R17 2.06610 -0.00044 0.00000 0.00315 0.00315 2.06925 A1 2.07141 -0.00082 0.00000 -0.00393 -0.00404 2.06737 A2 2.02889 0.00054 0.00000 0.00837 0.00826 2.03716 A3 2.18268 0.00028 0.00000 -0.00495 -0.00506 2.17762 A4 2.16942 -0.00041 0.00000 0.02180 0.02180 2.19122 A5 2.04131 -0.00112 0.00000 0.00468 0.00465 2.04597 A6 2.04006 0.00159 0.00000 -0.02313 -0.02319 2.01687 A7 1.93591 -0.00075 0.00000 0.00302 0.00302 1.93893 A8 2.15502 0.00008 0.00000 0.01053 0.01026 2.16528 A9 1.97043 0.00093 0.00000 -0.00757 -0.00783 1.96260 A10 2.15735 -0.00104 0.00000 -0.00186 -0.00212 2.15523 A11 2.00622 0.00077 0.00000 -0.01113 -0.01123 1.99499 A12 1.92475 -0.00062 0.00000 0.01072 0.01077 1.93552 A13 1.98749 -0.00023 0.00000 -0.01422 -0.01431 1.97318 A14 1.81420 0.00008 0.00000 0.01590 0.01591 1.83010 A15 1.84401 -0.00013 0.00000 0.00073 0.00053 1.84453 A16 1.87464 0.00015 0.00000 0.00083 0.00084 1.87549 A17 2.05473 -0.00029 0.00000 -0.02169 -0.03773 2.01700 A18 2.15904 -0.00062 0.00000 -0.04278 -0.05848 2.10056 A19 2.03394 -0.00003 0.00000 -0.02074 -0.04007 1.99387 A20 1.85500 -0.00129 0.00000 0.00836 0.00836 1.86336 A21 1.91395 -0.00051 0.00000 0.00642 0.00640 1.92035 A22 1.95077 -0.00011 0.00000 0.00149 0.00148 1.95225 A23 1.90427 0.00016 0.00000 0.00188 0.00188 1.90615 A24 1.89047 0.00012 0.00000 0.00145 0.00143 1.89191 A25 1.90505 0.00021 0.00000 -0.00463 -0.00463 1.90041 A26 1.89880 0.00014 0.00000 -0.00689 -0.00689 1.89191 D1 3.12731 -0.00049 0.00000 0.00977 0.00962 3.13693 D2 -0.29413 0.00002 0.00000 0.02004 0.02013 -0.27399 D3 0.00605 -0.00044 0.00000 0.03596 0.03587 0.04192 D4 2.86779 0.00007 0.00000 0.04623 0.04638 2.91418 D5 3.09424 -0.00026 0.00000 -0.00626 -0.00634 3.08790 D6 -0.06963 -0.00031 0.00000 -0.03479 -0.03471 -0.10434 D7 3.03482 0.00131 0.00000 0.02253 0.01765 3.05247 D8 -0.40009 -0.00251 0.00000 -0.32467 -0.31982 -0.71991 D9 -0.08499 0.00138 0.00000 0.05057 0.04571 -0.03927 D10 2.76329 -0.00245 0.00000 -0.29663 -0.29175 2.47154 D11 -2.37926 0.00017 0.00000 0.05309 0.05314 -2.32612 D12 -0.33579 0.00034 0.00000 0.07382 0.07382 -0.26197 D13 1.77294 -0.00009 0.00000 0.07291 0.07281 1.84575 D14 1.04199 0.00006 0.00000 0.03877 0.03886 1.08085 D15 3.08546 0.00022 0.00000 0.05951 0.05954 -3.13818 D16 -1.08899 -0.00020 0.00000 0.05860 0.05853 -1.03046 D17 0.83283 -0.00028 0.00000 -0.02053 -0.02046 0.81237 D18 -1.26392 -0.00002 0.00000 -0.02761 -0.02755 -1.29147 D19 2.91853 -0.00023 0.00000 -0.02118 -0.02111 2.89742 D20 -2.56747 -0.00010 0.00000 -0.00403 -0.00409 -2.57156 D21 1.61896 0.00016 0.00000 -0.01111 -0.01118 1.60778 D22 -0.48177 -0.00005 0.00000 -0.00468 -0.00475 -0.48652 D23 -2.60574 -0.00064 0.00000 0.06746 0.06749 -2.53826 D24 1.57215 -0.00036 0.00000 0.04953 0.04960 1.62175 D25 -0.39900 -0.00051 0.00000 0.04182 0.04185 -0.35715 D26 0.56461 0.00044 0.00000 0.02599 0.02593 0.59054 D27 -1.54068 0.00071 0.00000 0.00806 0.00805 -1.53264 D28 2.77136 0.00057 0.00000 0.00035 0.00030 2.77165 D29 3.11302 -0.00049 0.00000 0.03449 0.03436 -3.13581 D30 0.00024 0.00057 0.00000 -0.00728 -0.00715 -0.00692 Item Value Threshold Converged? Maximum Force 0.002938 0.002500 NO RMS Force 0.000877 0.001667 YES Maximum Displacement 0.233419 0.010000 NO RMS Displacement 0.071553 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.386075 0.000000 3 N 1.287064 2.297296 0.000000 4 C 3.689739 2.491798 4.683249 0.000000 5 C 2.509919 1.436450 3.650386 1.528973 0.000000 6 O 4.810709 3.565254 5.822912 1.210449 2.424064 7 N 1.381708 2.356389 2.365141 4.101614 2.843670 8 O 3.738741 2.740461 4.513957 1.352684 2.397294 9 C 2.427773 1.457528 2.691534 3.034297 2.448328 10 H 1.903796 3.167066 1.014128 5.520323 4.410713 11 H 2.648890 2.091694 3.917633 2.094456 1.092099 12 H 3.172121 2.124074 4.255753 2.111335 1.100216 13 H 2.027167 3.243806 2.553139 5.062933 3.843966 14 H 2.077375 2.641865 3.190387 4.026883 2.669603 15 H 4.704658 3.674937 5.433337 1.878492 3.224742 16 H 2.628086 2.097499 2.412207 3.747958 3.311453 17 H 2.849387 2.126878 2.986600 3.810363 2.999693 18 H 3.327745 2.091389 3.724154 2.561191 2.514268 6 7 8 9 10 6 O 0.000000 7 N 5.150273 0.000000 8 O 2.258692 4.275373 0.000000 9 C 3.916888 3.670242 3.176310 0.000000 10 H 6.670533 2.449639 5.340829 3.691034 0.000000 11 H 2.900445 2.422115 2.825705 3.388081 4.485372 12 H 2.531602 3.473982 3.262452 2.759520 5.004373 13 H 6.129290 1.002425 5.119017 4.446660 2.220817 14 H 4.918786 1.002919 4.488239 3.996867 3.322894 15 H 2.301819 5.224890 0.970457 3.935400 6.268217 16 H 4.710405 3.987955 3.507232 1.089629 3.398914 17 H 4.538278 4.031855 4.184466 1.098636 3.888112 18 H 3.228831 4.446321 2.759775 1.095001 4.731141 11 12 13 14 15 11 H 0.000000 12 H 1.767507 0.000000 13 H 3.376940 4.457471 0.000000 14 H 2.056824 3.070922 1.684111 0.000000 15 H 3.632693 3.959285 6.057308 5.404618 0.000000 16 H 4.136879 3.793543 4.601448 4.537314 4.220344 17 H 3.919122 2.943403 4.753347 4.239534 4.925168 18 H 3.571614 2.730503 5.304958 4.660839 3.323186 16 17 18 16 H 0.000000 17 H 1.774811 0.000000 18 H 1.777278 1.779160 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.763152 -0.161697 0.067275 2 7 0 -0.489648 0.276695 -0.260150 3 7 0 -2.645159 0.713134 0.403828 4 6 0 1.925592 -0.246941 0.058406 5 6 0 0.608237 -0.563477 -0.650211 6 8 0 3.015040 -0.346523 -0.459642 7 7 0 -1.970940 -1.527674 0.060163 8 8 0 1.739706 0.174269 1.330327 9 6 0 -0.325342 1.697274 -0.541833 10 1 0 -3.545803 0.277857 0.570647 11 1 0 0.404107 -1.608645 -0.408064 12 1 0 0.829517 -0.511209 -1.726677 13 1 0 -2.873096 -1.829658 0.376035 14 1 0 -1.577314 -2.096415 -0.666087 15 1 0 2.619947 0.355103 1.696742 16 1 0 -0.828619 2.289760 0.221686 17 1 0 -0.739817 1.970501 -1.521914 18 1 0 0.741327 1.944692 -0.536542 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1626151 0.9657306 0.8765760 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.4197171877 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.532767676 A.U. after 13 cycles Convg = 0.4586D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012553402 RMS 0.002976334 Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 4.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00367 0.01299 0.01363 0.01434 0.01776 Eigenvalues --- 0.02427 0.03025 0.03085 0.03292 0.04014 Eigenvalues --- 0.04972 0.05470 0.06858 0.07701 0.07862 Eigenvalues --- 0.10773 0.13819 0.15845 0.15984 0.16007 Eigenvalues --- 0.16013 0.16022 0.16220 0.17661 0.21903 Eigenvalues --- 0.23698 0.24631 0.25031 0.26235 0.29254 Eigenvalues --- 0.33800 0.34260 0.34442 0.34620 0.35093 Eigenvalues --- 0.35976 0.40880 0.41872 0.45431 0.56711 Eigenvalues --- 0.60493 0.61116 0.64936 0.71409 0.73656 Eigenvalues --- 0.81514 0.97172 1.092771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.163 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.00439 -0.00439 Cosine: 0.997 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03933620 RMS(Int)= 0.00616649 Iteration 2 RMS(Cart)= 0.00591589 RMS(Int)= 0.00262294 Iteration 3 RMS(Cart)= 0.00011556 RMS(Int)= 0.00262064 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00262064 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00262064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61930 0.00121 -0.00005 -0.00699 -0.00704 2.61226 R2 2.43220 0.00340 -0.00001 0.00098 0.00097 2.43317 R3 2.61105 0.01255 -0.00003 0.00725 0.00722 2.61827 R4 2.71450 0.00236 -0.00000 0.00168 0.00167 2.71617 R5 2.75433 0.00189 -0.00003 -0.00223 -0.00225 2.75207 R6 1.91642 0.00465 -0.00005 -0.00314 -0.00318 1.91324 R7 2.88934 0.00176 -0.00002 -0.00177 -0.00179 2.88755 R8 2.28742 -0.00076 -0.00000 -0.00015 -0.00015 2.28726 R9 2.55620 -0.00235 -0.00000 -0.00247 -0.00247 2.55373 R10 2.06377 0.00188 -0.00002 0.00001 -0.00000 2.06377 R11 2.07911 0.00002 -0.00000 -0.00063 -0.00063 2.07848 R12 1.89431 0.00579 -0.00002 0.00164 0.00162 1.89592 R13 1.89524 0.00669 -0.00001 0.00399 0.00398 1.89922 R14 1.83390 0.00488 -0.00005 -0.00414 -0.00419 1.82971 R15 2.05910 -0.00017 0.00000 -0.00008 -0.00008 2.05902 R16 2.07612 0.00051 -0.00000 0.00032 0.00032 2.07644 R17 2.06925 -0.00125 0.00001 0.00056 0.00058 2.06983 A1 2.06737 0.00294 -0.00002 0.00926 0.00921 2.07659 A2 2.03716 -0.00845 0.00004 -0.01301 -0.01300 2.02415 A3 2.17762 0.00551 -0.00002 0.00312 0.00306 2.18068 A4 2.19122 -0.00905 0.00010 -0.00771 -0.00775 2.18347 A5 2.04597 0.00153 0.00002 0.01088 0.01083 2.05679 A6 2.01687 0.00758 -0.00010 0.00287 0.00267 2.01954 A7 1.93893 -0.00128 0.00001 -0.00032 -0.00030 1.93862 A8 2.16528 -0.00141 0.00005 0.00349 0.00337 2.16865 A9 1.96260 0.00216 -0.00003 0.00157 0.00137 1.96396 A10 2.15523 -0.00072 -0.00001 -0.00545 -0.00562 2.14961 A11 1.99499 0.00272 -0.00005 0.00077 0.00072 1.99571 A12 1.93552 -0.00284 0.00005 -0.00632 -0.00629 1.92923 A13 1.97318 0.00007 -0.00006 -0.00878 -0.00886 1.96433 A14 1.83010 0.00050 0.00007 0.00895 0.00902 1.83912 A15 1.84453 -0.00088 0.00000 0.00477 0.00476 1.84929 A16 1.87549 0.00046 0.00000 0.00237 0.00231 1.87779 A17 2.01700 -0.00087 -0.00017 -0.04572 -0.05567 1.96133 A18 2.10056 -0.00143 -0.00026 -0.06280 -0.07246 2.02810 A19 1.99387 0.00006 -0.00018 -0.04501 -0.05985 1.93402 A20 1.86336 -0.00237 0.00004 0.00070 0.00074 1.86409 A21 1.92035 -0.00100 0.00003 0.00186 0.00189 1.92224 A22 1.95225 -0.00020 0.00001 -0.00049 -0.00049 1.95176 A23 1.90615 -0.00007 0.00001 0.00156 0.00157 1.90772 A24 1.89191 0.00013 0.00001 0.00013 0.00013 1.89204 A25 1.90041 0.00069 -0.00002 -0.00072 -0.00074 1.89967 A26 1.89191 0.00051 -0.00003 -0.00242 -0.00246 1.88945 D1 3.13693 -0.00089 0.00004 -0.01359 -0.01354 3.12340 D2 -0.27399 0.00068 0.00009 0.01448 0.01456 -0.25943 D3 0.04192 -0.00108 0.00016 0.00034 0.00051 0.04242 D4 2.91418 0.00049 0.00020 0.02842 0.02861 2.94278 D5 3.08790 -0.00007 -0.00003 -0.00451 -0.00448 3.08342 D6 -0.10434 -0.00027 -0.00015 -0.02011 -0.02032 -0.12467 D7 3.05247 0.00216 0.00008 0.04271 0.03777 3.09024 D8 -0.71991 -0.00146 -0.00140 -0.22331 -0.21964 -0.93955 D9 -0.03927 0.00207 0.00020 0.05749 0.05261 0.01334 D10 2.47154 -0.00156 -0.00128 -0.20854 -0.20479 2.26675 D11 -2.32612 0.00084 0.00023 0.04954 0.04971 -2.27641 D12 -0.26197 0.00129 0.00032 0.05706 0.05730 -0.20467 D13 1.84575 -0.00012 0.00032 0.04944 0.04971 1.89546 D14 1.08085 0.00007 0.00017 0.02075 0.02099 1.10184 D15 -3.13818 0.00052 0.00026 0.02827 0.02858 -3.10961 D16 -1.03046 -0.00090 0.00026 0.02064 0.02098 -1.00948 D17 0.81237 0.00022 -0.00009 -0.02381 -0.02398 0.78839 D18 -1.29147 0.00087 -0.00012 -0.02491 -0.02511 -1.31658 D19 2.89742 0.00041 -0.00009 -0.02260 -0.02277 2.87465 D20 -2.57156 -0.00087 -0.00002 -0.00037 -0.00030 -2.57186 D21 1.60778 -0.00022 -0.00005 -0.00146 -0.00143 1.60635 D22 -0.48652 -0.00068 -0.00002 0.00084 0.00091 -0.48561 D23 -2.53826 -0.00235 0.00030 0.03667 0.03700 -2.50126 D24 1.62175 -0.00076 0.00022 0.03788 0.03813 1.65987 D25 -0.35715 -0.00112 0.00018 0.02950 0.02969 -0.32746 D26 0.59054 0.00047 0.00011 0.00381 0.00391 0.59445 D27 -1.53264 0.00205 0.00004 0.00501 0.00504 -1.52760 D28 2.77165 0.00169 0.00000 -0.00336 -0.00340 2.76825 D29 -3.13581 -0.00165 0.00015 0.02137 0.02144 -3.11437 D30 -0.00692 0.00114 -0.00003 -0.01120 -0.01116 -0.01808 Item Value Threshold Converged? Maximum Force 0.012553 0.002500 NO RMS Force 0.002976 0.001667 NO Maximum Displacement 0.166984 0.010000 NO RMS Displacement 0.042572 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.382348 0.000000 3 N 1.287577 2.300747 0.000000 4 C 3.667578 2.492310 4.672784 0.000000 5 C 2.502395 1.437336 3.650251 1.528026 0.000000 6 O 4.792660 3.559084 5.811535 1.210368 2.425260 7 N 1.385527 2.346976 2.370901 4.044581 2.817068 8 O 3.704001 2.743202 4.491918 1.351376 2.396519 9 C 2.431554 1.456335 2.709233 3.048531 2.450118 10 H 1.902741 3.166172 1.012444 5.497813 4.403154 11 H 2.626828 2.088051 3.899972 2.100567 1.092098 12 H 3.176090 2.118507 4.263820 2.113922 1.099882 13 H 1.996150 3.215351 2.508241 5.010003 3.817194 14 H 2.039466 2.638694 3.120224 4.080464 2.713497 15 H 4.666174 3.670969 5.404545 1.876243 3.221903 16 H 2.629362 2.097767 2.426753 3.758911 3.313861 17 H 2.865367 2.125622 3.019270 3.827165 3.000643 18 H 3.327447 2.091712 3.737620 2.585299 2.518158 6 7 8 9 10 6 O 0.000000 7 N 5.108776 0.000000 8 O 2.254046 4.195705 0.000000 9 C 3.909514 3.671527 3.202764 0.000000 10 H 6.651231 2.456079 5.302237 3.707013 0.000000 11 H 2.922558 2.368967 2.829683 3.385806 4.455688 12 H 2.534603 3.476241 3.263192 2.745752 5.010596 13 H 6.093547 1.003280 5.040495 4.420138 2.173025 14 H 4.992127 1.005025 4.531127 3.971575 3.233163 15 H 2.295105 5.143714 0.968242 3.949939 6.223422 16 H 4.698945 3.988662 3.532264 1.089587 3.413724 17 H 4.535548 4.052576 4.211439 1.098806 3.922519 18 H 3.221240 4.437739 2.802931 1.095307 4.742345 11 12 13 14 15 11 H 0.000000 12 H 1.768730 0.000000 13 H 3.338405 4.454410 0.000000 14 H 2.119599 3.108697 1.653223 0.000000 15 H 3.641982 3.957132 5.977553 5.455278 0.000000 16 H 4.138196 3.781186 4.570214 4.507577 4.232214 17 H 3.908836 2.929626 4.740840 4.187999 4.942865 18 H 3.577746 2.713486 5.275976 4.659248 3.352614 16 17 18 16 H 0.000000 17 H 1.775000 0.000000 18 H 1.777023 1.777970 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750661 -0.165537 0.062244 2 7 0 -0.491587 0.296836 -0.272165 3 7 0 -2.645960 0.679735 0.438820 4 6 0 1.915741 -0.258277 0.056818 5 6 0 0.608963 -0.529202 -0.687356 6 8 0 3.012180 -0.301177 -0.454035 7 7 0 -1.920193 -1.540311 0.031602 8 8 0 1.714105 0.093117 1.346036 9 6 0 -0.330361 1.726017 -0.500987 10 1 0 -3.533987 0.221382 0.601190 11 1 0 0.386295 -1.583069 -0.507186 12 1 0 0.840942 -0.416572 -1.756580 13 1 0 -2.837303 -1.818748 0.328169 14 1 0 -1.667399 -1.999597 -0.825851 15 1 0 2.586361 0.268103 1.728190 16 1 0 -0.837886 2.290622 0.280576 17 1 0 -0.740761 2.033014 -1.472944 18 1 0 0.735542 1.977513 -0.483688 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1382122 0.9730916 0.8853703 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.9358099454 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.533487194 A.U. after 13 cycles Convg = 0.5816D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019154805 RMS 0.003472110 Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 3.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00692 0.01243 0.01362 0.01444 0.01830 Eigenvalues --- 0.02398 0.03019 0.03284 0.03427 0.04004 Eigenvalues --- 0.05126 0.05339 0.06883 0.07685 0.07844 Eigenvalues --- 0.10746 0.13875 0.15808 0.15951 0.15998 Eigenvalues --- 0.16011 0.16026 0.16230 0.17618 0.21819 Eigenvalues --- 0.23590 0.24693 0.25096 0.26218 0.29032 Eigenvalues --- 0.33307 0.34260 0.34442 0.34614 0.35097 Eigenvalues --- 0.35767 0.38353 0.41684 0.42501 0.55596 Eigenvalues --- 0.60315 0.61057 0.63484 0.71177 0.73663 Eigenvalues --- 0.76277 0.86278 0.978691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.944 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.02718 -0.02718 Cosine: 0.944 > 0.500 Length: 1.058 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03147545 RMS(Int)= 0.00079535 Iteration 2 RMS(Cart)= 0.00096431 RMS(Int)= 0.00034801 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00034801 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61226 0.00219 -0.00019 0.00272 0.00252 2.61478 R2 2.43317 0.00214 0.00003 0.00051 0.00053 2.43370 R3 2.61827 0.01915 0.00020 0.02735 0.02755 2.64581 R4 2.71617 0.00252 0.00005 0.00386 0.00390 2.72008 R5 2.75207 0.00186 -0.00006 0.00198 0.00191 2.75399 R6 1.91324 0.00604 -0.00009 0.00693 0.00685 1.92009 R7 2.88755 0.00182 -0.00005 0.00099 0.00095 2.88850 R8 2.28726 0.00018 -0.00000 -0.00016 -0.00017 2.28710 R9 2.55373 -0.00103 -0.00007 -0.00142 -0.00149 2.55224 R10 2.06377 0.00157 -0.00000 0.00166 0.00166 2.06543 R11 2.07848 -0.00018 -0.00002 -0.00083 -0.00085 2.07763 R12 1.89592 0.00783 0.00004 0.01103 0.01107 1.90700 R13 1.89922 0.00872 0.00011 0.01180 0.01191 1.91113 R14 1.82971 0.00691 -0.00011 0.00613 0.00601 1.83572 R15 2.05902 0.00002 -0.00000 0.00008 0.00008 2.05910 R16 2.07644 0.00049 0.00001 0.00059 0.00060 2.07704 R17 2.06983 -0.00135 0.00002 -0.00220 -0.00218 2.06765 A1 2.07659 0.00010 0.00025 0.00515 0.00538 2.08197 A2 2.02415 -0.00648 -0.00035 -0.01471 -0.01509 2.00907 A3 2.18068 0.00640 0.00008 0.01019 0.01026 2.19094 A4 2.18347 -0.00726 -0.00021 -0.01983 -0.02038 2.16309 A5 2.05679 0.00004 0.00029 0.00473 0.00482 2.06161 A6 2.01954 0.00731 0.00007 0.02320 0.02309 2.04263 A7 1.93862 -0.00112 -0.00001 -0.00403 -0.00404 1.93459 A8 2.16865 -0.00185 0.00009 -0.00326 -0.00335 2.16530 A9 1.96396 0.00134 0.00004 0.00641 0.00626 1.97023 A10 2.14961 0.00069 -0.00015 -0.00169 -0.00202 2.14759 A11 1.99571 0.00180 0.00002 0.00492 0.00492 2.00063 A12 1.92923 -0.00255 -0.00017 -0.01530 -0.01547 1.91376 A13 1.96433 0.00083 -0.00024 0.00377 0.00351 1.96784 A14 1.83912 0.00084 0.00025 0.00001 0.00025 1.83937 A15 1.84929 -0.00126 0.00013 0.00225 0.00235 1.85165 A16 1.87779 0.00033 0.00006 0.00487 0.00493 1.88273 A17 1.96133 0.00021 -0.00151 -0.01858 -0.02122 1.94011 A18 2.02810 0.00005 -0.00197 -0.02300 -0.02605 2.00205 A19 1.93402 -0.00022 -0.00163 -0.02246 -0.02594 1.90809 A20 1.86409 -0.00251 0.00002 -0.01076 -0.01074 1.85336 A21 1.92224 -0.00129 0.00005 -0.00558 -0.00553 1.91670 A22 1.95176 -0.00010 -0.00001 -0.00193 -0.00196 1.94981 A23 1.90772 -0.00030 0.00004 -0.00103 -0.00098 1.90673 A24 1.89204 0.00020 0.00000 -0.00039 -0.00040 1.89164 A25 1.89967 0.00088 -0.00002 0.00464 0.00462 1.90429 A26 1.88945 0.00067 -0.00007 0.00466 0.00460 1.89405 D1 3.12340 -0.00078 -0.00037 -0.03601 -0.03615 3.08725 D2 -0.25943 0.00077 0.00040 0.00855 0.00867 -0.25076 D3 0.04242 -0.00138 0.00001 -0.04723 -0.04694 -0.00451 D4 2.94278 0.00017 0.00078 -0.00267 -0.00212 2.94067 D5 3.08342 0.00012 -0.00012 0.00444 0.00427 3.08768 D6 -0.12467 0.00026 -0.00055 0.01580 0.01530 -0.10936 D7 3.09024 0.00071 0.00103 0.03899 0.03932 3.12956 D8 -0.93955 0.00064 -0.00597 -0.03303 -0.03832 -0.97787 D9 0.01334 0.00036 0.00143 0.02729 0.02804 0.04138 D10 2.26675 0.00029 -0.00557 -0.04473 -0.04961 2.21714 D11 -2.27641 0.00045 0.00135 0.01964 0.02092 -2.25549 D12 -0.20467 0.00091 0.00156 0.01194 0.01341 -0.19125 D13 1.89546 0.00011 0.00135 0.00999 0.01125 1.90671 D14 1.10184 -0.00023 0.00057 -0.02194 -0.02128 1.08055 D15 -3.10961 0.00024 0.00078 -0.02965 -0.02879 -3.13840 D16 -1.00948 -0.00056 0.00057 -0.03159 -0.03095 -1.04043 D17 0.78839 -0.00007 -0.00065 -0.02745 -0.02838 0.76001 D18 -1.31658 0.00061 -0.00068 -0.02188 -0.02285 -1.33943 D19 2.87465 0.00004 -0.00062 -0.02580 -0.02670 2.84795 D20 -2.57186 -0.00059 -0.00001 0.00721 0.00749 -2.56437 D21 1.60635 0.00010 -0.00004 0.01279 0.01303 1.61937 D22 -0.48561 -0.00048 0.00002 0.00887 0.00917 -0.47643 D23 -2.50126 -0.00313 0.00101 -0.03109 -0.03008 -2.53135 D24 1.65987 -0.00162 0.00104 -0.01490 -0.01385 1.64602 D25 -0.32746 -0.00182 0.00081 -0.02134 -0.02052 -0.34798 D26 0.59445 0.00110 0.00011 0.00379 0.00388 0.59833 D27 -1.52760 0.00261 0.00014 0.01998 0.02011 -1.50749 D28 2.76825 0.00241 -0.00009 0.01353 0.01344 2.78169 D29 -3.11437 -0.00245 0.00058 -0.02514 -0.02457 -3.13893 D30 -0.01808 0.00165 -0.00030 0.00924 0.00896 -0.00912 Item Value Threshold Converged? Maximum Force 0.019155 0.002500 NO RMS Force 0.003472 0.001667 NO Maximum Displacement 0.108654 0.010000 NO RMS Displacement 0.031508 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.383683 0.000000 3 N 1.287860 2.305789 0.000000 4 C 3.658140 2.498393 4.668596 0.000000 5 C 2.492030 1.439402 3.647416 1.528527 0.000000 6 O 4.784593 3.569663 5.816924 1.210279 2.423526 7 N 1.400104 2.349288 2.390539 4.014809 2.782394 8 O 3.703315 2.758859 4.488536 1.350588 2.401281 9 C 2.437086 1.457348 2.722117 3.068883 2.470351 10 H 1.903205 3.171480 1.016067 5.486085 4.394425 11 H 2.590470 2.079563 3.864156 2.101820 1.092978 12 H 3.172857 2.122386 4.277662 2.115829 1.099432 13 H 1.999675 3.216118 2.515435 4.989063 3.788103 14 H 2.041288 2.633582 3.116709 4.078178 2.696876 15 H 4.671549 3.692518 5.413622 1.870658 3.223485 16 H 2.621432 2.094745 2.423070 3.777006 3.324582 17 H 2.879544 2.125386 3.045811 3.849472 3.025773 18 H 3.327404 2.091014 3.743057 2.612289 2.543461 6 7 8 9 10 6 O 0.000000 7 N 5.062547 0.000000 8 O 2.252038 4.191333 0.000000 9 C 3.953676 3.681527 3.215135 0.000000 10 H 6.644961 2.472991 5.292382 3.723964 0.000000 11 H 2.916635 2.299599 2.825981 3.393318 4.408840 12 H 2.536861 3.431889 3.269094 2.786921 5.017701 13 H 6.055197 1.009141 5.047135 4.426245 2.174604 14 H 4.968108 1.011328 4.557871 3.962345 3.228575 15 H 2.282926 5.136091 0.971424 3.978463 6.223480 16 H 4.744547 3.993920 3.544342 1.089631 3.415064 17 H 4.583923 4.068266 4.224135 1.099121 3.956825 18 H 3.283295 4.439361 2.809310 1.094152 4.751153 11 12 13 14 15 11 H 0.000000 12 H 1.772264 0.000000 13 H 3.276799 4.412183 0.000000 14 H 2.107663 3.058299 1.648220 0.000000 15 H 3.631919 3.959024 5.983288 5.476497 0.000000 16 H 4.126510 3.814702 4.571252 4.492957 4.268802 17 H 3.927880 2.980232 4.748348 4.170479 4.969415 18 H 3.595005 2.765647 5.277170 4.652796 3.377493 16 17 18 16 H 0.000000 17 H 1.775035 0.000000 18 H 1.779046 1.780239 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745237 -0.170148 0.071669 2 7 0 -0.498982 0.308158 -0.292543 3 7 0 -2.650888 0.660439 0.457032 4 6 0 1.912152 -0.243332 0.059966 5 6 0 0.604138 -0.533327 -0.675830 6 8 0 3.008563 -0.337392 -0.443830 7 7 0 -1.879361 -1.563459 0.040256 8 8 0 1.720144 0.146814 1.338639 9 6 0 -0.355093 1.738594 -0.531313 10 1 0 -3.526337 0.179749 0.643896 11 1 0 0.367880 -1.575753 -0.447506 12 1 0 0.836686 -0.467174 -1.748349 13 1 0 -2.804671 -1.846886 0.326324 14 1 0 -1.659185 -1.989386 -0.850190 15 1 0 2.604037 0.305778 1.708946 16 1 0 -0.876679 2.297103 0.245418 17 1 0 -0.769038 2.031802 -1.506376 18 1 0 0.706506 2.002709 -0.510798 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0954838 0.9767069 0.8854871 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.3607815553 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.534838128 A.U. after 13 cycles Convg = 0.2926D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011038192 RMS 0.001805487 Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 1.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00807 0.01124 0.01364 0.01437 0.01816 Eigenvalues --- 0.02411 0.03032 0.03290 0.03866 0.03987 Eigenvalues --- 0.04880 0.05239 0.06903 0.07668 0.07871 Eigenvalues --- 0.10788 0.13832 0.15699 0.15875 0.16005 Eigenvalues --- 0.16012 0.16017 0.16193 0.17455 0.21641 Eigenvalues --- 0.23572 0.24525 0.24970 0.25996 0.29618 Eigenvalues --- 0.33092 0.34262 0.34442 0.34616 0.35066 Eigenvalues --- 0.35874 0.36438 0.41616 0.42053 0.52258 Eigenvalues --- 0.59464 0.60784 0.61510 0.66717 0.72401 Eigenvalues --- 0.75797 0.84145 0.976921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.515 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.82954 -0.82954 Cosine: 0.515 > 0.500 Length: 1.936 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.03196993 RMS(Int)= 0.00083038 Iteration 2 RMS(Cart)= 0.00097506 RMS(Int)= 0.00034394 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00034394 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61478 0.00143 0.00209 0.00204 0.00413 2.61891 R2 2.43370 -0.00006 0.00044 -0.00188 -0.00144 2.43226 R3 2.64581 0.01104 0.02285 0.00444 0.02729 2.67311 R4 2.72008 0.00185 0.00324 0.00211 0.00535 2.72542 R5 2.75399 0.00051 0.00159 -0.00042 0.00116 2.75515 R6 1.92009 0.00320 0.00568 0.00192 0.00759 1.92768 R7 2.88850 0.00065 0.00078 -0.00062 0.00017 2.88867 R8 2.28710 0.00077 -0.00014 0.00082 0.00068 2.28778 R9 2.55224 -0.00020 -0.00124 0.00024 -0.00099 2.55125 R10 2.06543 0.00042 0.00138 -0.00057 0.00081 2.06624 R11 2.07763 0.00000 -0.00070 0.00057 -0.00014 2.07749 R12 1.90700 0.00382 0.00919 0.00068 0.00987 1.91687 R13 1.91113 0.00428 0.00988 0.00059 0.01047 1.92161 R14 1.83572 0.00410 0.00499 0.00272 0.00771 1.84343 R15 2.05910 0.00009 0.00007 0.00018 0.00025 2.05935 R16 2.07704 0.00021 0.00049 -0.00012 0.00038 2.07742 R17 2.06765 -0.00066 -0.00181 -0.00046 -0.00227 2.06538 A1 2.08197 -0.00094 0.00447 -0.00193 0.00251 2.08448 A2 2.00907 -0.00176 -0.01251 0.00312 -0.00942 1.99965 A3 2.19094 0.00270 0.00851 -0.00134 0.00716 2.19810 A4 2.16309 -0.00129 -0.01691 0.00862 -0.00907 2.15401 A5 2.06161 -0.00135 0.00400 -0.00558 -0.00225 2.05936 A6 2.04263 0.00272 0.01915 0.00085 0.01940 2.06203 A7 1.93459 -0.00029 -0.00335 0.00164 -0.00171 1.93288 A8 2.16530 -0.00123 -0.00278 -0.00298 -0.00641 2.15889 A9 1.97023 -0.00011 0.00519 -0.00273 0.00180 1.97203 A10 2.14759 0.00137 -0.00167 0.00603 0.00369 2.15128 A11 2.00063 0.00073 0.00408 0.00130 0.00534 2.00597 A12 1.91376 -0.00108 -0.01283 -0.00042 -0.01323 1.90054 A13 1.96784 0.00081 0.00291 0.00579 0.00868 1.97651 A14 1.83937 0.00044 0.00021 -0.00193 -0.00173 1.83765 A15 1.85165 -0.00101 0.00195 -0.00492 -0.00304 1.84861 A16 1.88273 0.00009 0.00409 -0.00047 0.00365 1.88637 A17 1.94011 0.00073 -0.01761 0.01585 -0.00253 1.93758 A18 2.00205 -0.00008 -0.02161 0.00988 -0.01247 1.98958 A19 1.90809 0.00026 -0.02152 0.01825 -0.00456 1.90352 A20 1.85336 -0.00092 -0.00891 0.00119 -0.00772 1.84564 A21 1.91670 -0.00082 -0.00459 -0.00262 -0.00723 1.90947 A22 1.94981 0.00007 -0.00162 0.00076 -0.00087 1.94893 A23 1.90673 -0.00011 -0.00082 0.00023 -0.00059 1.90614 A24 1.89164 0.00015 -0.00033 0.00042 0.00006 1.89170 A25 1.90429 0.00043 0.00383 0.00014 0.00396 1.90825 A26 1.89405 0.00030 0.00381 0.00111 0.00492 1.89896 D1 3.08725 -0.00060 -0.02999 -0.02446 -0.05398 3.03326 D2 -0.25076 0.00024 0.00719 -0.00062 0.00604 -0.24472 D3 -0.00451 -0.00080 -0.03894 -0.02128 -0.05969 -0.06420 D4 2.94067 0.00004 -0.00176 0.00255 0.00033 2.94100 D5 3.08768 -0.00010 0.00354 -0.00424 -0.00076 3.08692 D6 -0.10936 -0.00003 0.01269 -0.00764 0.00512 -0.10424 D7 3.12956 -0.00023 0.03262 -0.01068 0.02145 -3.13218 D8 -0.97787 0.00066 -0.03179 0.03494 0.00364 -0.97423 D9 0.04138 -0.00032 0.02326 -0.00727 0.01551 0.05689 D10 2.21714 0.00057 -0.04115 0.03835 -0.00231 2.21483 D11 -2.25549 0.00008 0.01735 -0.00076 0.01658 -2.23891 D12 -0.19125 0.00035 0.01113 -0.00268 0.00843 -0.18283 D13 1.90671 0.00024 0.00933 0.00025 0.00951 1.91622 D14 1.08055 -0.00033 -0.01766 -0.02368 -0.04128 1.03927 D15 -3.13840 -0.00007 -0.02388 -0.02560 -0.04944 3.09535 D16 -1.04043 -0.00018 -0.02567 -0.02267 -0.04835 -1.08878 D17 0.76001 -0.00033 -0.02354 -0.01238 -0.03632 0.72368 D18 -1.33943 -0.00002 -0.01895 -0.01164 -0.03102 -1.37045 D19 2.84795 -0.00037 -0.02215 -0.01366 -0.03622 2.81173 D20 -2.56437 0.00003 0.00621 0.01076 0.01739 -2.54698 D21 1.61937 0.00034 0.01081 0.01149 0.02270 1.64207 D22 -0.47643 -0.00000 0.00761 0.00947 0.01750 -0.45894 D23 -2.53135 -0.00190 -0.02496 -0.03291 -0.05781 -2.58915 D24 1.64602 -0.00129 -0.01149 -0.03181 -0.04323 1.60279 D25 -0.34798 -0.00114 -0.01702 -0.02831 -0.04527 -0.39325 D26 0.59833 0.00070 0.00322 -0.00254 0.00062 0.59894 D27 -1.50749 0.00131 0.01668 -0.00144 0.01519 -1.49230 D28 2.78169 0.00146 0.01115 0.00206 0.01315 2.79484 D29 -3.13893 -0.00153 -0.02038 -0.01877 -0.03930 3.10495 D30 -0.00912 0.00103 0.00743 0.01117 0.01875 0.00963 Item Value Threshold Converged? Maximum Force 0.011038 0.002500 NO RMS Force 0.001805 0.001667 NO Maximum Displacement 0.099085 0.010000 NO RMS Displacement 0.031905 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.385869 0.000000 3 N 1.287099 2.308744 0.000000 4 C 3.656219 2.505091 4.658546 0.000000 5 C 2.490409 1.442231 3.646861 1.528616 0.000000 6 O 4.783316 3.585227 5.819024 1.210639 2.419846 7 N 1.414547 2.356255 2.407259 4.014495 2.770717 8 O 3.702729 2.768813 4.466717 1.350062 2.402356 9 C 2.437830 1.457964 2.723599 3.076510 2.487863 10 H 1.904561 3.176880 1.020086 5.477143 4.394113 11 H 2.570181 2.072871 3.838953 2.100876 1.093407 12 H 3.180546 2.130768 4.300523 2.113536 1.099360 13 H 2.014699 3.227388 2.536212 4.992954 3.781752 14 H 2.050569 2.629983 3.128273 4.089801 2.693437 15 H 4.676841 3.712334 5.402992 1.867920 3.224058 16 H 2.602343 2.090209 2.397982 3.780720 3.330308 17 H 2.892294 2.125470 3.067729 3.860613 3.052654 18 H 3.323264 2.090220 3.734657 2.619152 2.562986 6 7 8 9 10 6 O 0.000000 7 N 5.038057 0.000000 8 O 2.254121 4.212099 0.000000 9 C 4.001004 3.691242 3.201115 0.000000 10 H 6.641074 2.488480 5.274443 3.729508 0.000000 11 H 2.896193 2.268239 2.819005 3.398558 4.382128 12 H 2.534531 3.406522 3.269726 2.835926 5.037701 13 H 6.034052 1.014364 5.071929 4.439778 2.192882 14 H 4.951379 1.016871 4.591452 3.959551 3.244073 15 H 2.279960 5.151389 0.975504 3.988322 6.212483 16 H 4.790651 3.990077 3.526114 1.089762 3.393935 17 H 4.637085 4.085512 4.211958 1.099321 3.983991 18 H 3.347569 4.444760 2.780238 1.092953 4.747211 11 12 13 14 15 11 H 0.000000 12 H 1.774902 0.000000 13 H 3.248921 4.393608 0.000000 14 H 2.119642 3.024203 1.654317 0.000000 15 H 3.616035 3.959574 6.003169 5.503556 0.000000 16 H 4.108389 3.853769 4.569736 4.477900 4.280750 17 H 3.953047 3.044067 4.769698 4.169094 4.977967 18 H 3.603597 2.823791 5.286314 4.652590 3.377057 16 17 18 16 H 0.000000 17 H 1.775346 0.000000 18 H 1.780676 1.782573 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743244 -0.171501 0.079156 2 7 0 -0.505759 0.304582 -0.324094 3 7 0 -2.643752 0.660293 0.471364 4 6 0 1.912615 -0.220666 0.064572 5 6 0 0.605656 -0.552794 -0.655298 6 8 0 3.008810 -0.397462 -0.417867 7 7 0 -1.864457 -1.580773 0.064893 8 8 0 1.721326 0.238403 1.319695 9 6 0 -0.373665 1.733099 -0.583995 10 1 0 -3.514649 0.174896 0.687011 11 1 0 0.364224 -1.576602 -0.356856 12 1 0 0.845216 -0.557651 -1.728228 13 1 0 -2.791067 -1.869191 0.360097 14 1 0 -1.655799 -2.004666 -0.835553 15 1 0 2.613192 0.382334 1.687751 16 1 0 -0.910129 2.291707 0.182651 17 1 0 -0.786531 2.006957 -1.565346 18 1 0 0.684053 2.007140 -0.557899 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0605648 0.9791410 0.8838912 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.7322614948 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.535437401 A.U. after 13 cycles Convg = 0.4032D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001353665 RMS 0.000289491 Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 1.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00772 0.00988 0.01368 0.01430 0.01752 Eigenvalues --- 0.02402 0.03027 0.03313 0.03832 0.03994 Eigenvalues --- 0.04951 0.05189 0.06906 0.07702 0.07910 Eigenvalues --- 0.10830 0.13904 0.15615 0.15950 0.15991 Eigenvalues --- 0.16014 0.16022 0.16223 0.17601 0.21542 Eigenvalues --- 0.23826 0.24417 0.25161 0.26199 0.29533 Eigenvalues --- 0.33237 0.34263 0.34442 0.34612 0.35087 Eigenvalues --- 0.36118 0.36351 0.41552 0.42004 0.51745 Eigenvalues --- 0.59335 0.60870 0.61420 0.65852 0.72564 Eigenvalues --- 0.76003 0.84251 0.975641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.434 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.13906 -0.16343 0.02437 Cosine: 0.922 > 0.500 Length: 1.106 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01015615 RMS(Int)= 0.00007679 Iteration 2 RMS(Cart)= 0.00010110 RMS(Int)= 0.00003893 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003893 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61891 -0.00014 0.00051 -0.00060 -0.00009 2.61883 R2 2.43226 -0.00074 -0.00021 -0.00085 -0.00106 2.43120 R3 2.67311 0.00135 0.00312 0.00179 0.00492 2.67803 R4 2.72542 0.00016 0.00065 0.00041 0.00106 2.72648 R5 2.75515 0.00020 0.00012 0.00055 0.00067 2.75582 R6 1.92768 -0.00003 0.00089 -0.00026 0.00063 1.92831 R7 2.88867 0.00016 0.00000 0.00033 0.00033 2.88900 R8 2.28778 0.00013 0.00010 -0.00000 0.00009 2.28787 R9 2.55125 0.00027 -0.00010 -0.00034 -0.00045 2.55080 R10 2.06624 -0.00001 0.00007 0.00031 0.00038 2.06662 R11 2.07749 0.00004 0.00000 0.00010 0.00010 2.07759 R12 1.91687 -0.00036 0.00110 -0.00071 0.00040 1.91727 R13 1.92161 -0.00019 0.00117 -0.00035 0.00081 1.92242 R14 1.84343 0.00058 0.00093 0.00047 0.00139 1.84483 R15 2.05935 0.00003 0.00003 0.00006 0.00010 2.05945 R16 2.07742 -0.00004 0.00004 -0.00007 -0.00003 2.07739 R17 2.06538 0.00001 -0.00026 -0.00010 -0.00036 2.06502 A1 2.08448 0.00003 0.00022 0.00160 0.00181 2.08630 A2 1.99965 -0.00011 -0.00094 -0.00194 -0.00289 1.99676 A3 2.19810 0.00008 0.00075 0.00052 0.00126 2.19936 A4 2.15401 0.00077 -0.00076 0.00155 0.00061 2.15463 A5 2.05936 -0.00044 -0.00043 -0.00005 -0.00065 2.05871 A6 2.06203 -0.00028 0.00214 0.00112 0.00309 2.06512 A7 1.93288 0.00003 -0.00014 -0.00007 -0.00021 1.93267 A8 2.15889 -0.00026 -0.00081 -0.00110 -0.00197 2.15692 A9 1.97203 -0.00001 0.00010 0.00120 0.00124 1.97327 A10 2.15128 0.00027 0.00056 0.00007 0.00058 2.15186 A11 2.00597 0.00039 0.00062 0.00337 0.00399 2.00996 A12 1.90054 0.00008 -0.00146 -0.00000 -0.00146 1.89907 A13 1.97651 -0.00013 0.00112 -0.00121 -0.00009 1.97642 A14 1.83765 -0.00023 -0.00025 -0.00137 -0.00162 1.83603 A15 1.84861 -0.00008 -0.00048 0.00076 0.00027 1.84888 A16 1.88637 -0.00006 0.00039 -0.00184 -0.00145 1.88492 A17 1.93758 0.00005 0.00017 -0.00009 0.00010 1.93768 A18 1.98958 -0.00016 -0.00110 -0.00139 -0.00246 1.98712 A19 1.90352 0.00043 -0.00000 0.00343 0.00347 1.90699 A20 1.84564 0.00046 -0.00081 0.00275 0.00194 1.84758 A21 1.90947 0.00003 -0.00087 0.00040 -0.00047 1.90900 A22 1.94893 0.00004 -0.00007 -0.00001 -0.00009 1.94885 A23 1.90614 0.00020 -0.00006 0.00164 0.00158 1.90772 A24 1.89170 -0.00000 0.00002 0.00011 0.00013 1.89183 A25 1.90825 -0.00013 0.00044 -0.00103 -0.00059 1.90766 A26 1.89896 -0.00015 0.00057 -0.00117 -0.00060 1.89837 D1 3.03326 -0.00026 -0.00663 -0.01593 -0.02252 3.01075 D2 -0.24472 0.00009 0.00063 0.00704 0.00763 -0.23709 D3 -0.06420 -0.00037 -0.00716 -0.01997 -0.02709 -0.09129 D4 2.94100 -0.00002 0.00010 0.00300 0.00306 2.94406 D5 3.08692 -0.00033 -0.00021 -0.01137 -0.01159 3.07533 D6 -0.10424 -0.00022 0.00034 -0.00690 -0.00655 -0.11080 D7 -3.13218 -0.00021 0.00202 0.00095 0.00299 -3.12919 D8 -0.97423 0.00027 0.00144 0.00439 0.00581 -0.96842 D9 0.05689 -0.00032 0.00147 -0.00343 -0.00194 0.05495 D10 2.21483 0.00016 0.00089 0.00001 0.00089 2.21572 D11 -2.23891 0.00028 0.00180 0.01920 0.02102 -2.21789 D12 -0.18283 0.00028 0.00084 0.01958 0.02045 -0.16238 D13 1.91622 0.00017 0.00105 0.01647 0.01753 1.93376 D14 1.03927 -0.00006 -0.00522 -0.00372 -0.00896 1.03032 D15 3.09535 -0.00005 -0.00617 -0.00333 -0.00953 3.08582 D16 -1.08878 -0.00016 -0.00597 -0.00645 -0.01244 -1.10122 D17 0.72368 -0.00021 -0.00436 -0.01229 -0.01666 0.70702 D18 -1.37045 -0.00025 -0.00376 -0.01269 -0.01646 -1.38691 D19 2.81173 -0.00023 -0.00439 -0.01231 -0.01671 2.79502 D20 -2.54698 0.00021 0.00224 0.00948 0.01173 -2.53525 D21 1.64207 0.00016 0.00284 0.00908 0.01193 1.65400 D22 -0.45894 0.00019 0.00221 0.00946 0.01168 -0.44726 D23 -2.58915 -0.00005 -0.00731 -0.00759 -0.01489 -2.60405 D24 1.60279 -0.00022 -0.00567 -0.00860 -0.01427 1.58853 D25 -0.39325 -0.00001 -0.00580 -0.00626 -0.01204 -0.40530 D26 0.59894 -0.00012 -0.00001 -0.01170 -0.01172 0.58723 D27 -1.49230 -0.00028 0.00162 -0.01271 -0.01109 -1.50339 D28 2.79484 -0.00008 0.00150 -0.01036 -0.00887 2.78598 D29 3.10495 -0.00002 -0.00487 0.00102 -0.00387 3.10109 D30 0.00963 -0.00007 0.00239 -0.00303 -0.00063 0.00901 Item Value Threshold Converged? Maximum Force 0.001354 0.002500 YES RMS Force 0.000289 0.001667 YES Maximum Displacement 0.040168 0.010000 NO RMS Displacement 0.010144 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.385824 0.000000 3 N 1.286538 2.309444 0.000000 4 C 3.652608 2.508889 4.651163 0.000000 5 C 2.491275 1.442793 3.646943 1.528793 0.000000 6 O 4.780866 3.590580 5.815421 1.210689 2.418798 7 N 1.417150 2.356228 2.409883 4.011557 2.770387 8 O 3.694954 2.771550 4.449127 1.349826 2.403299 9 C 2.437621 1.458318 2.723797 3.080445 2.490950 10 H 1.904195 3.177136 1.020417 5.470479 4.394484 11 H 2.568284 2.072455 3.835249 2.099932 1.093609 12 H 3.187352 2.131241 4.310023 2.113934 1.099411 13 H 2.017219 3.227944 2.539858 4.987657 3.781516 14 H 2.051642 2.625513 3.129687 4.093161 2.696504 15 H 4.669723 3.717771 5.386006 1.869560 3.226189 16 H 2.596246 2.090221 2.390242 3.780148 3.329886 17 H 2.898925 2.125707 3.077409 3.868396 3.060712 18 H 3.321739 2.091523 3.731432 2.624618 2.566155 6 7 8 9 10 6 O 0.000000 7 N 5.030548 0.000000 8 O 2.254305 4.213110 0.000000 9 C 4.014338 3.692428 3.192834 0.000000 10 H 6.636286 2.491159 5.260205 3.729103 0.000000 11 H 2.888735 2.264926 2.823990 3.399986 4.378804 12 H 2.535060 3.407922 3.269274 2.844649 5.046492 13 H 6.024294 1.014575 5.068552 4.441769 2.197056 14 H 4.950446 1.017301 4.598690 3.957351 3.245087 15 H 2.282339 5.150520 0.976240 3.986234 6.197512 16 H 4.799747 3.987032 3.512312 1.089814 3.386568 17 H 4.655903 4.092096 4.205727 1.099306 3.991613 18 H 3.365698 4.445444 2.770260 1.092764 4.744285 11 12 13 14 15 11 H 0.000000 12 H 1.774172 0.000000 13 H 3.244702 4.397432 0.000000 14 H 2.125062 3.026761 1.656881 0.000000 15 H 3.619328 3.961164 5.997063 5.510162 0.000000 16 H 4.104931 3.860107 4.566461 4.471676 4.272910 17 H 3.960316 3.059887 4.778871 4.170906 4.977533 18 H 3.605794 2.832030 5.286977 4.652267 3.374868 16 17 18 16 H 0.000000 17 H 1.775457 0.000000 18 H 1.780191 1.782027 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740741 -0.172328 0.082024 2 7 0 -0.508725 0.301646 -0.339870 3 7 0 -2.637335 0.659390 0.481455 4 6 0 1.911553 -0.218206 0.068213 5 6 0 0.607813 -0.555990 -0.655233 6 8 0 3.009272 -0.413836 -0.403498 7 7 0 -1.860203 -1.584385 0.070263 8 8 0 1.715488 0.264821 1.313313 9 6 0 -0.378559 1.730676 -0.599911 10 1 0 -3.508087 0.174444 0.700244 11 1 0 0.365760 -1.577258 -0.347982 12 1 0 0.852881 -0.572710 -1.726852 13 1 0 -2.783102 -1.874102 0.376339 14 1 0 -1.658161 -2.006835 -0.832852 15 1 0 2.605861 0.407311 1.687447 16 1 0 -0.916515 2.288160 0.166580 17 1 0 -0.791400 2.003744 -1.581476 18 1 0 0.678125 2.007897 -0.573458 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0483330 0.9809623 0.8848017 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.6749536447 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.535504499 A.U. after 11 cycles Convg = 0.7621D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000727960 RMS 0.000228406 Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 7.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00296 0.00846 0.01294 0.01426 0.01579 Eigenvalues --- 0.02393 0.03088 0.03304 0.03568 0.04007 Eigenvalues --- 0.04990 0.05281 0.06881 0.07731 0.07906 Eigenvalues --- 0.10853 0.13937 0.15738 0.15938 0.16002 Eigenvalues --- 0.16011 0.16116 0.16320 0.17542 0.21911 Eigenvalues --- 0.23591 0.25040 0.25119 0.27020 0.29439 Eigenvalues --- 0.33447 0.34281 0.34443 0.34616 0.35115 Eigenvalues --- 0.35971 0.39027 0.41685 0.43193 0.54623 Eigenvalues --- 0.60234 0.60941 0.63028 0.69472 0.72484 Eigenvalues --- 0.75529 0.85584 0.976191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.231 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.60643 -1.53151 -0.12923 0.05430 Cosine: 0.821 > 0.500 Length: 1.191 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03987609 RMS(Int)= 0.00080882 Iteration 2 RMS(Cart)= 0.00122705 RMS(Int)= 0.00033763 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00033762 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61883 -0.00013 0.00003 -0.00081 -0.00077 2.61805 R2 2.43120 -0.00039 -0.00184 -0.00064 -0.00248 2.42872 R3 2.67803 -0.00030 0.00845 0.00243 0.01088 2.68890 R4 2.72648 -0.00034 0.00189 -0.00129 0.00061 2.72709 R5 2.75582 0.00001 0.00106 0.00040 0.00145 2.75727 R6 1.92831 -0.00030 0.00120 -0.00038 0.00083 1.92914 R7 2.88900 -0.00001 0.00050 0.00024 0.00074 2.88974 R8 2.28787 0.00007 0.00021 0.00010 0.00031 2.28818 R9 2.55080 0.00031 -0.00071 0.00022 -0.00050 2.55031 R10 2.06662 -0.00012 0.00058 -0.00010 0.00048 2.06710 R11 2.07759 -0.00009 0.00019 -0.00080 -0.00061 2.07698 R12 1.91727 -0.00056 0.00078 -0.00054 0.00024 1.91750 R13 1.92242 -0.00060 0.00145 -0.00031 0.00114 1.92356 R14 1.84483 -0.00014 0.00249 0.00004 0.00253 1.84735 R15 2.05945 -0.00001 0.00017 -0.00010 0.00007 2.05952 R16 2.07739 -0.00006 -0.00005 -0.00023 -0.00028 2.07711 R17 2.06502 0.00012 -0.00063 0.00040 -0.00022 2.06480 A1 2.08630 0.00006 0.00281 0.00230 0.00510 2.09140 A2 1.99676 0.00032 -0.00452 -0.00190 -0.00643 1.99033 A3 2.19936 -0.00038 0.00200 -0.00045 0.00154 2.20090 A4 2.15463 0.00073 0.00141 0.00252 0.00227 2.15690 A5 2.05871 0.00002 -0.00148 0.00332 0.00019 2.05890 A6 2.06512 -0.00071 0.00517 -0.00125 0.00226 2.06738 A7 1.93267 0.00010 -0.00025 0.00057 0.00032 1.93298 A8 2.15692 -0.00000 -0.00346 -0.00043 -0.00389 2.15303 A9 1.97327 -0.00023 0.00179 -0.00106 0.00073 1.97400 A10 2.15186 0.00024 0.00132 0.00156 0.00287 2.15473 A11 2.00996 0.00002 0.00654 0.00164 0.00817 2.01813 A12 1.89907 0.00022 -0.00250 0.00173 -0.00078 1.89830 A13 1.97642 -0.00013 0.00032 -0.00300 -0.00270 1.97372 A14 1.83603 -0.00011 -0.00274 0.00087 -0.00187 1.83416 A15 1.84888 0.00005 0.00008 0.00009 0.00016 1.84905 A16 1.88492 -0.00005 -0.00233 -0.00126 -0.00360 1.88132 A17 1.93768 0.00008 0.00112 -0.00309 -0.00191 1.93576 A18 1.98712 -0.00001 -0.00348 -0.00579 -0.00922 1.97790 A19 1.90699 0.00017 0.00664 -0.00213 0.00460 1.91159 A20 1.84758 0.00012 0.00312 -0.00056 0.00256 1.85013 A21 1.90900 0.00013 -0.00099 0.00149 0.00050 1.90950 A22 1.94885 -0.00005 -0.00010 -0.00117 -0.00127 1.94757 A23 1.90772 0.00001 0.00255 -0.00027 0.00228 1.91000 A24 1.89183 0.00003 0.00023 0.00112 0.00135 1.89318 A25 1.90766 -0.00007 -0.00090 -0.00035 -0.00125 1.90641 A26 1.89837 -0.00004 -0.00084 -0.00082 -0.00166 1.89671 D1 3.01075 -0.00031 -0.03825 -0.04061 -0.07883 2.93192 D2 -0.23709 -0.00001 0.01224 0.01077 0.02298 -0.21411 D3 -0.09129 -0.00028 -0.04544 -0.03928 -0.08469 -0.17597 D4 2.94406 0.00001 0.00505 0.01210 0.01712 2.96118 D5 3.07533 -0.00009 -0.01891 -0.00494 -0.02386 3.05147 D6 -0.11080 -0.00009 -0.01097 -0.00646 -0.01742 -0.12822 D7 -3.12919 -0.00020 0.00427 -0.00438 -0.00008 -3.12927 D8 -0.96842 0.00008 0.01169 -0.01405 -0.00241 -0.97083 D9 0.05495 -0.00019 -0.00347 -0.00302 -0.00645 0.04850 D10 2.21572 0.00009 0.00395 -0.01269 -0.00878 2.20694 D11 -2.21789 0.00027 0.03387 0.05145 0.08539 -2.13250 D12 -0.16238 0.00030 0.03275 0.05482 0.08764 -0.07475 D13 1.93376 0.00030 0.02827 0.05249 0.08083 2.01459 D14 1.03032 -0.00006 -0.01633 -0.00037 -0.01676 1.01355 D15 3.08582 -0.00004 -0.01745 0.00300 -0.01452 3.07130 D16 -1.10122 -0.00004 -0.02193 0.00067 -0.02132 -1.12254 D17 0.70702 -0.00015 -0.02794 -0.02545 -0.05335 0.65368 D18 -1.38691 -0.00024 -0.02752 -0.02710 -0.05456 -1.44147 D19 2.79502 -0.00016 -0.02810 -0.02514 -0.05319 2.74183 D20 -2.53525 0.00021 0.01973 0.02345 0.04313 -2.49212 D21 1.65400 0.00013 0.02016 0.02181 0.04192 1.69592 D22 -0.44726 0.00021 0.01958 0.02376 0.04329 -0.40396 D23 -2.60405 0.00009 -0.02662 -0.01482 -0.04144 -2.64548 D24 1.58853 -0.00012 -0.02540 -0.01853 -0.04393 1.54460 D25 -0.40530 -0.00003 -0.02163 -0.01753 -0.03914 -0.44444 D26 0.58723 -0.00010 -0.01899 -0.01644 -0.03545 0.55178 D27 -1.50339 -0.00030 -0.01777 -0.02016 -0.03793 -1.54132 D28 2.78598 -0.00021 -0.01399 -0.01915 -0.03315 2.75283 D29 3.10109 0.00008 -0.00783 -0.00007 -0.00792 3.09317 D30 0.00901 -0.00009 -0.00009 -0.00163 -0.00170 0.00731 Item Value Threshold Converged? Maximum Force 0.000728 0.002500 YES RMS Force 0.000228 0.001667 YES Maximum Displacement 0.128929 0.010000 NO RMS Displacement 0.039858 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.385415 0.000000 3 N 1.285223 2.311380 0.000000 4 C 3.629063 2.515972 4.610898 0.000000 5 C 2.492721 1.443114 3.644110 1.529184 0.000000 6 O 4.763866 3.602558 5.787614 1.210852 2.416806 7 N 1.422906 2.355844 2.414866 3.992872 2.773646 8 O 3.645451 2.771482 4.362492 1.349563 2.403994 9 C 2.438075 1.459086 2.726546 3.084527 2.493567 10 H 1.903601 3.177776 1.020856 5.430184 4.394092 11 H 2.565320 2.072365 3.826870 2.099012 1.093865 12 H 3.213740 2.129421 4.341010 2.114167 1.099089 13 H 2.021120 3.227609 2.544431 4.956338 3.783358 14 H 2.051284 2.617729 3.127045 4.116406 2.726294 15 H 4.620227 3.723797 5.296593 1.872029 3.228954 16 H 2.581129 2.091280 2.370813 3.763541 3.322312 17 H 2.921538 2.125374 3.112246 3.889591 3.079923 18 H 3.315757 2.093740 3.722103 2.630532 2.562882 6 7 8 9 10 6 O 0.000000 7 N 5.005256 0.000000 8 O 2.255947 4.187271 0.000000 9 C 4.041919 3.696350 3.163443 0.000000 10 H 6.604605 2.496604 5.175833 3.730743 0.000000 11 H 2.869085 2.260914 2.840939 3.401470 4.372126 12 H 2.538567 3.432692 3.264683 2.853881 5.082509 13 H 5.987295 1.014699 5.019362 4.446486 2.203391 14 H 4.972283 1.017903 4.613241 3.956285 3.239700 15 H 2.287752 5.117926 0.977578 3.971105 6.105389 16 H 4.805832 3.978709 3.455820 1.089853 3.367217 17 H 4.707741 4.115544 4.185878 1.099157 4.024163 18 H 3.399466 4.444370 2.745230 1.092646 4.735607 11 12 13 14 15 11 H 0.000000 12 H 1.771795 0.000000 13 H 3.237475 4.430578 0.000000 14 H 2.156119 3.076293 1.660176 0.000000 15 H 3.630600 3.961223 5.936893 5.524199 0.000000 16 H 4.096260 3.863844 4.554627 4.456517 4.227652 17 H 3.976081 3.093389 4.810799 4.182646 4.972430 18 H 3.604229 2.826443 5.283939 4.656728 3.367880 16 17 18 16 H 0.000000 17 H 1.776234 0.000000 18 H 1.779338 1.780752 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727024 -0.175048 0.084921 2 7 0 -0.515788 0.295457 -0.395606 3 7 0 -2.604872 0.653368 0.526406 4 6 0 1.901836 -0.213201 0.080293 5 6 0 0.616601 -0.554450 -0.674772 6 8 0 3.009114 -0.447128 -0.350259 7 7 0 -1.845050 -1.592973 0.070117 8 8 0 1.674390 0.311686 1.302620 9 6 0 -0.385198 1.728696 -0.635820 10 1 0 -3.471448 0.169230 0.764741 11 1 0 0.371969 -1.576994 -0.372947 12 1 0 0.888282 -0.574482 -1.739565 13 1 0 -2.751810 -1.884584 0.419922 14 1 0 -1.687742 -2.000926 -0.849097 15 1 0 2.554563 0.446752 1.705993 16 1 0 -0.920209 2.276125 0.139980 17 1 0 -0.800022 2.014457 -1.612759 18 1 0 0.671074 2.007016 -0.609316 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0042348 0.9910593 0.8936096 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.9640648090 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.535647643 A.U. after 12 cycles Convg = 0.8215D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003416309 RMS 0.000536431 Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 2.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00139 0.00858 0.01424 0.01431 0.01580 Eigenvalues --- 0.02399 0.03064 0.03395 0.03550 0.04020 Eigenvalues --- 0.05028 0.05195 0.06883 0.07716 0.07893 Eigenvalues --- 0.10928 0.13989 0.15913 0.15929 0.16007 Eigenvalues --- 0.16019 0.16139 0.16545 0.17563 0.21893 Eigenvalues --- 0.23374 0.24921 0.25703 0.27107 0.29411 Eigenvalues --- 0.32848 0.34293 0.34444 0.34610 0.35110 Eigenvalues --- 0.35699 0.37264 0.41705 0.42640 0.54245 Eigenvalues --- 0.60110 0.60761 0.62097 0.72324 0.74344 Eigenvalues --- 0.78315 0.87476 0.985821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.327 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05443347 RMS(Int)= 0.00114124 Iteration 2 RMS(Cart)= 0.00185094 RMS(Int)= 0.00039889 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00039889 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039889 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61805 -0.00011 0.00000 -0.00081 -0.00081 2.61724 R2 2.42872 0.00043 0.00000 -0.00199 -0.00199 2.42673 R3 2.68890 -0.00342 0.00000 0.00526 0.00526 2.69416 R4 2.72709 -0.00055 0.00000 -0.00020 -0.00020 2.72689 R5 2.75727 -0.00007 0.00000 0.00202 0.00202 2.75929 R6 1.92914 -0.00069 0.00000 -0.00015 -0.00015 1.92899 R7 2.88974 -0.00003 0.00000 0.00166 0.00166 2.89140 R8 2.28818 -0.00026 0.00000 0.00010 0.00010 2.28828 R9 2.55031 0.00032 0.00000 0.00043 0.00043 2.55073 R10 2.06710 -0.00026 0.00000 -0.00011 -0.00011 2.06699 R11 2.07698 -0.00022 0.00000 -0.00105 -0.00105 2.07593 R12 1.91750 -0.00060 0.00000 -0.00126 -0.00126 1.91624 R13 1.92356 -0.00096 0.00000 -0.00081 -0.00081 1.92274 R14 1.84735 -0.00137 0.00000 0.00132 0.00132 1.84867 R15 2.05952 -0.00002 0.00000 0.00006 0.00006 2.05958 R16 2.07711 -0.00012 0.00000 -0.00064 -0.00064 2.07647 R17 2.06480 0.00017 0.00000 0.00017 0.00017 2.06497 A1 2.09140 0.00015 0.00000 0.00487 0.00485 2.09625 A2 1.99033 0.00060 0.00000 -0.00492 -0.00494 1.98539 A3 2.20090 -0.00076 0.00000 0.00041 0.00039 2.20130 A4 2.15690 -0.00002 0.00000 0.00229 0.00031 2.15721 A5 2.05890 0.00077 0.00000 0.00065 -0.00132 2.05758 A6 2.06738 -0.00075 0.00000 -0.00249 -0.00444 2.06295 A7 1.93298 0.00014 0.00000 0.00090 0.00090 1.93388 A8 2.15303 0.00057 0.00000 -0.00206 -0.00207 2.15097 A9 1.97400 -0.00013 0.00000 0.00031 0.00031 1.97430 A10 2.15473 -0.00042 0.00000 0.00199 0.00199 2.15672 A11 2.01813 -0.00026 0.00000 0.00831 0.00830 2.02643 A12 1.89830 0.00033 0.00000 0.00282 0.00281 1.90110 A13 1.97372 -0.00030 0.00000 -0.00585 -0.00586 1.96786 A14 1.83416 -0.00004 0.00000 -0.00227 -0.00229 1.83187 A15 1.84905 0.00031 0.00000 0.00107 0.00108 1.85013 A16 1.88132 -0.00000 0.00000 -0.00473 -0.00473 1.87659 A17 1.93576 0.00023 0.00000 0.00536 0.00533 1.94109 A18 1.97790 0.00048 0.00000 0.00059 0.00056 1.97846 A19 1.91159 -0.00029 0.00000 0.01082 0.01077 1.92236 A20 1.85013 -0.00018 0.00000 0.00327 0.00327 1.85341 A21 1.90950 0.00020 0.00000 0.00199 0.00199 1.91149 A22 1.94757 -0.00023 0.00000 -0.00236 -0.00236 1.94522 A23 1.91000 -0.00011 0.00000 0.00219 0.00219 1.91219 A24 1.89318 0.00008 0.00000 0.00208 0.00209 1.89527 A25 1.90641 0.00000 0.00000 -0.00148 -0.00148 1.90493 A26 1.89671 0.00007 0.00000 -0.00247 -0.00247 1.89424 D1 2.93192 -0.00017 0.00000 -0.08717 -0.08724 2.84468 D2 -0.21411 0.00004 0.00000 0.03133 0.03140 -0.18271 D3 -0.17597 -0.00019 0.00000 -0.09835 -0.09843 -0.27440 D4 2.96118 0.00002 0.00000 0.02015 0.02022 2.98140 D5 3.05147 0.00016 0.00000 -0.02660 -0.02661 3.02486 D6 -0.12822 0.00021 0.00000 -0.01405 -0.01403 -0.14225 D7 -3.12927 -0.00005 0.00000 -0.00449 -0.00452 -3.13379 D8 -0.97083 0.00009 0.00000 0.01437 0.01437 -0.95646 D9 0.04850 -0.00010 0.00000 -0.01659 -0.01659 0.03191 D10 2.20694 0.00005 0.00000 0.00227 0.00230 2.20924 D11 -2.13250 0.00038 0.00000 0.12106 0.12102 -2.01148 D12 -0.07475 0.00039 0.00000 0.12551 0.12549 0.05074 D13 2.01459 0.00042 0.00000 0.11778 0.11776 2.13235 D14 1.01355 0.00017 0.00000 0.00202 0.00203 1.01558 D15 3.07130 0.00018 0.00000 0.00646 0.00649 3.07780 D16 -1.12254 0.00021 0.00000 -0.00127 -0.00124 -1.12378 D17 0.65368 -0.00003 0.00000 -0.05638 -0.05629 0.59739 D18 -1.44147 -0.00012 0.00000 -0.05880 -0.05871 -1.50018 D19 2.74183 0.00002 0.00000 -0.05565 -0.05556 2.68627 D20 -2.49212 0.00016 0.00000 0.05592 0.05583 -2.43629 D21 1.69592 0.00008 0.00000 0.05350 0.05341 1.74933 D22 -0.40396 0.00022 0.00000 0.05664 0.05656 -0.34741 D23 -2.64548 0.00034 0.00000 -0.04001 -0.04002 -2.68550 D24 1.54460 0.00012 0.00000 -0.04682 -0.04682 1.49777 D25 -0.44444 0.00001 0.00000 -0.04099 -0.04098 -0.48542 D26 0.55178 -0.00007 0.00000 -0.04474 -0.04474 0.50704 D27 -1.54132 -0.00029 0.00000 -0.05155 -0.05155 -1.59287 D28 2.75283 -0.00040 0.00000 -0.04572 -0.04571 2.70712 D29 3.09317 0.00031 0.00000 -0.00080 -0.00080 3.09237 D30 0.00731 -0.00014 0.00000 -0.00539 -0.00539 0.00192 Item Value Threshold Converged? Maximum Force 0.003416 0.002500 NO RMS Force 0.000536 0.001667 YES Maximum Displacement 0.152545 0.010000 NO RMS Displacement 0.054367 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.384984 0.000000 3 N 1.284172 2.313340 0.000000 4 C 3.588971 2.523180 4.549719 0.000000 5 C 2.492457 1.443007 3.637046 1.530062 0.000000 6 O 4.732918 3.614319 5.738495 1.210905 2.416325 7 N 1.425687 2.354047 2.416694 3.959191 2.780906 8 O 3.567811 2.769630 4.242015 1.349788 2.405173 9 C 2.437670 1.460155 2.726877 3.091073 2.491092 10 H 1.903208 3.177958 1.020777 5.366787 4.391142 11 H 2.567538 2.074252 3.824780 2.097967 1.093807 12 H 3.246687 2.124874 4.371891 2.115354 1.098536 13 H 2.026622 3.228336 2.551591 4.902547 3.786894 14 H 2.053794 2.609994 3.129143 4.128246 2.759969 15 H 4.540072 3.726837 5.167598 1.874942 3.232170 16 H 2.566346 2.093659 2.351075 3.737308 3.308012 17 H 2.944028 2.124396 3.143718 3.921533 3.097826 18 H 3.307985 2.096308 3.710222 2.643685 2.550369 6 7 8 9 10 6 O 0.000000 7 N 4.971296 0.000000 8 O 2.257394 4.131623 0.000000 9 C 4.066922 3.697983 3.140242 0.000000 10 H 6.550635 2.499483 5.051753 3.729694 0.000000 11 H 2.849149 2.265894 2.863986 3.401895 4.373083 12 H 2.546088 3.478908 3.258475 2.845607 5.124618 13 H 5.932754 1.014030 4.930009 4.452203 2.213752 14 H 4.991710 1.017472 4.601291 3.958982 3.240137 15 H 2.293235 5.053397 0.978275 3.959825 5.966356 16 H 4.795909 3.968104 3.390211 1.089884 3.346593 17 H 4.768906 4.137658 4.176320 1.098821 4.053597 18 H 3.429490 4.440496 2.743793 1.092736 4.723998 11 12 13 14 15 11 H 0.000000 12 H 1.768239 0.000000 13 H 3.236402 4.484447 0.000000 14 H 2.177963 3.156370 1.665562 0.000000 15 H 3.648164 3.960214 5.831295 5.510927 0.000000 16 H 4.090623 3.850459 4.544431 4.445629 4.168102 17 H 3.987374 3.116398 4.845954 4.202839 4.977738 18 H 3.599076 2.788487 5.279942 4.661619 3.382389 16 17 18 16 H 0.000000 17 H 1.777318 0.000000 18 H 1.778500 1.778973 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703757 -0.181733 0.086964 2 7 0 -0.524169 0.295430 -0.459907 3 7 0 -2.557692 0.635314 0.589287 4 6 0 1.885092 -0.210542 0.093165 5 6 0 0.628704 -0.533033 -0.718364 6 8 0 3.005753 -0.462316 -0.290269 7 7 0 -1.821242 -1.602056 0.048707 8 8 0 1.612363 0.323884 1.302271 9 6 0 -0.395823 1.736749 -0.655311 10 1 0 -3.415999 0.147979 0.849670 11 1 0 0.385827 -1.568548 -0.463154 12 1 0 0.936473 -0.515753 -1.772764 13 1 0 -2.700048 -1.908558 0.451213 14 1 0 -1.708751 -1.991140 -0.884679 15 1 0 2.474898 0.445970 1.747410 16 1 0 -0.918077 2.260697 0.145049 17 1 0 -0.823336 2.051515 -1.617372 18 1 0 0.660510 2.015830 -0.636723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9459122 1.0061495 0.9094438 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.6340042450 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.535812162 A.U. after 12 cycles Convg = 0.8215D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005620890 RMS 0.000818879 Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 3.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00909 0.01407 0.01431 0.01585 Eigenvalues --- 0.02407 0.03062 0.03498 0.03794 0.04059 Eigenvalues --- 0.04993 0.05202 0.06886 0.07712 0.07877 Eigenvalues --- 0.11043 0.13997 0.15903 0.15939 0.16009 Eigenvalues --- 0.16017 0.16149 0.16588 0.17583 0.21862 Eigenvalues --- 0.23328 0.24863 0.25907 0.27487 0.29437 Eigenvalues --- 0.32586 0.34302 0.34444 0.34609 0.35105 Eigenvalues --- 0.35475 0.37145 0.41728 0.42606 0.53877 Eigenvalues --- 0.60208 0.60732 0.62001 0.72279 0.74880 Eigenvalues --- 0.83327 0.93834 1.059721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.258 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08809894 RMS(Int)= 0.00267489 Iteration 2 RMS(Cart)= 0.00437738 RMS(Int)= 0.00084368 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00084367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084367 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61724 0.00060 0.00000 -0.00025 -0.00025 2.61699 R2 2.42673 0.00103 0.00000 -0.00226 -0.00226 2.42447 R3 2.69416 -0.00562 0.00000 0.00345 0.00345 2.69761 R4 2.72689 -0.00028 0.00000 0.00077 0.00077 2.72765 R5 2.75929 0.00004 0.00000 0.00301 0.00301 2.76231 R6 1.92899 -0.00064 0.00000 -0.00079 -0.00079 1.92820 R7 2.89140 -0.00010 0.00000 0.00200 0.00200 2.89340 R8 2.28828 -0.00045 0.00000 0.00017 0.00017 2.28845 R9 2.55073 -0.00005 0.00000 0.00048 0.00048 2.55121 R10 2.06699 -0.00030 0.00000 -0.00092 -0.00092 2.06607 R11 2.07593 -0.00035 0.00000 -0.00211 -0.00211 2.07382 R12 1.91624 -0.00032 0.00000 -0.00170 -0.00170 1.91454 R13 1.92274 -0.00091 0.00000 -0.00129 -0.00129 1.92146 R14 1.84867 -0.00206 0.00000 0.00023 0.00023 1.84890 R15 2.05958 -0.00004 0.00000 0.00011 0.00011 2.05970 R16 2.07647 -0.00013 0.00000 -0.00108 -0.00108 2.07539 R17 2.06497 0.00016 0.00000 0.00064 0.00064 2.06561 A1 2.09625 0.00019 0.00000 0.00579 0.00577 2.10202 A2 1.98539 0.00071 0.00000 -0.00532 -0.00534 1.98005 A3 2.20130 -0.00090 0.00000 -0.00021 -0.00023 2.20107 A4 2.15721 -0.00090 0.00000 -0.00357 -0.00774 2.14947 A5 2.05758 0.00136 0.00000 -0.00186 -0.00606 2.05152 A6 2.06295 -0.00047 0.00000 -0.01089 -0.01493 2.04801 A7 1.93388 -0.00000 0.00000 0.00060 0.00060 1.93448 A8 2.15097 0.00090 0.00000 -0.00091 -0.00091 2.15005 A9 1.97430 -0.00012 0.00000 -0.00082 -0.00082 1.97348 A10 2.15672 -0.00077 0.00000 0.00203 0.00202 2.15874 A11 2.02643 -0.00053 0.00000 0.00896 0.00894 2.03537 A12 1.90110 0.00029 0.00000 0.00593 0.00589 1.90700 A13 1.96786 -0.00038 0.00000 -0.01176 -0.01176 1.95611 A14 1.83187 0.00017 0.00000 -0.00038 -0.00044 1.83143 A15 1.85013 0.00045 0.00000 0.00176 0.00179 1.85191 A16 1.87659 0.00009 0.00000 -0.00481 -0.00480 1.87179 A17 1.94109 0.00005 0.00000 0.00041 0.00041 1.94150 A18 1.97846 0.00040 0.00000 -0.00706 -0.00706 1.97141 A19 1.92236 -0.00063 0.00000 0.00545 0.00545 1.92781 A20 1.85341 -0.00060 0.00000 0.00325 0.00325 1.85666 A21 1.91149 0.00024 0.00000 0.00392 0.00392 1.91541 A22 1.94522 -0.00034 0.00000 -0.00400 -0.00400 1.94121 A23 1.91219 -0.00031 0.00000 0.00175 0.00174 1.91393 A24 1.89527 0.00008 0.00000 0.00301 0.00302 1.89829 A25 1.90493 0.00012 0.00000 -0.00148 -0.00148 1.90344 A26 1.89424 0.00022 0.00000 -0.00324 -0.00324 1.89100 D1 2.84468 -0.00016 0.00000 -0.12706 -0.12720 2.71747 D2 -0.18271 -0.00004 0.00000 0.04412 0.04427 -0.13844 D3 -0.27440 -0.00008 0.00000 -0.13924 -0.13939 -0.41379 D4 2.98140 0.00004 0.00000 0.03195 0.03209 3.01348 D5 3.02486 0.00046 0.00000 -0.02915 -0.02917 2.99568 D6 -0.14225 0.00040 0.00000 -0.01541 -0.01539 -0.15764 D7 -3.13379 0.00029 0.00000 -0.00253 -0.00255 -3.13634 D8 -0.95646 -0.00021 0.00000 -0.00038 -0.00039 -0.95685 D9 0.03191 0.00035 0.00000 -0.01565 -0.01563 0.01628 D10 2.20924 -0.00014 0.00000 -0.01350 -0.01348 2.19576 D11 -2.01148 0.00031 0.00000 0.18650 0.18622 -1.82526 D12 0.05074 0.00039 0.00000 0.19623 0.19599 0.24674 D13 2.13235 0.00046 0.00000 0.18680 0.18656 2.31891 D14 1.01558 0.00030 0.00000 0.01538 0.01560 1.03119 D15 3.07780 0.00038 0.00000 0.02511 0.02538 3.10318 D16 -1.12378 0.00044 0.00000 0.01568 0.01595 -1.10783 D17 0.59739 0.00002 0.00000 -0.07564 -0.07545 0.52194 D18 -1.50018 -0.00002 0.00000 -0.07944 -0.07925 -1.57942 D19 2.68627 0.00013 0.00000 -0.07398 -0.07379 2.61248 D20 -2.43629 0.00018 0.00000 0.08566 0.08547 -2.35083 D21 1.74933 0.00014 0.00000 0.08186 0.08167 1.83100 D22 -0.34741 0.00028 0.00000 0.08731 0.08712 -0.26029 D23 -2.68550 0.00033 0.00000 -0.05174 -0.05174 -2.73724 D24 1.49777 0.00016 0.00000 -0.06429 -0.06430 1.43347 D25 -0.48542 -0.00019 0.00000 -0.05947 -0.05947 -0.54489 D26 0.50704 0.00012 0.00000 -0.05819 -0.05819 0.44885 D27 -1.59287 -0.00005 0.00000 -0.07074 -0.07075 -1.66362 D28 2.70712 -0.00040 0.00000 -0.06592 -0.06592 2.64120 D29 3.09237 0.00028 0.00000 0.00151 0.00151 3.09388 D30 0.00192 0.00001 0.00000 -0.00487 -0.00487 -0.00296 Item Value Threshold Converged? Maximum Force 0.005621 0.002500 NO RMS Force 0.000819 0.001667 YES Maximum Displacement 0.218903 0.010000 NO RMS Displacement 0.088390 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.384852 0.000000 3 N 1.282974 2.316026 0.000000 4 C 3.514341 2.531434 4.437799 0.000000 5 C 2.487515 1.443412 3.618920 1.531123 0.000000 6 O 4.670952 3.628590 5.639397 1.210994 2.416777 7 N 1.427513 2.351362 2.417149 3.896706 2.792431 8 O 3.434016 2.765350 4.040619 1.350044 2.405637 9 C 2.434479 1.461751 2.722421 3.094806 2.481604 10 H 1.902233 3.177855 1.020357 5.248274 4.379546 11 H 2.578749 2.078466 3.829896 2.098200 1.093318 12 H 3.288110 2.116242 4.402112 2.116835 1.097420 13 H 2.027830 3.226014 2.552391 4.805775 3.790188 14 H 2.050306 2.600253 3.121502 4.147585 2.821642 15 H 4.399528 3.727188 4.947418 1.877450 3.234494 16 H 2.545370 2.097902 2.321124 3.685812 3.280425 17 H 2.970862 2.122538 3.179487 3.964513 3.119196 18 H 3.293907 2.099201 3.688789 2.660805 2.522944 6 7 8 9 10 6 O 0.000000 7 N 4.912300 0.000000 8 O 2.258918 4.024335 0.000000 9 C 4.090430 3.697654 3.113268 0.000000 10 H 6.441896 2.500717 4.836618 3.724071 0.000000 11 H 2.824772 2.286854 2.895955 3.399640 4.383788 12 H 2.559990 3.553881 3.247135 2.815638 5.175343 13 H 5.837302 1.013132 4.767785 4.451684 2.217593 14 H 5.030234 1.016790 4.569546 3.960177 3.228471 15 H 2.298650 4.930938 0.978398 3.944908 5.721415 16 H 4.759504 3.950960 3.292466 1.089944 3.314859 17 H 4.848093 4.165609 4.168942 1.098251 4.089177 18 H 3.459833 4.431428 2.763339 1.093074 4.702865 11 12 13 14 15 11 H 0.000000 12 H 1.763827 0.000000 13 H 3.251181 4.565244 0.000000 14 H 2.231169 3.297710 1.667431 0.000000 15 H 3.673145 3.955367 5.641156 5.476625 0.000000 16 H 4.083872 3.811811 4.521624 4.426211 4.072333 17 H 3.998300 3.135481 4.884460 4.226074 4.987667 18 H 3.583867 2.704726 5.265793 4.667651 3.419724 16 17 18 16 H 0.000000 17 H 1.778827 0.000000 18 H 1.777886 1.776707 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661415 -0.193986 0.085154 2 7 0 -0.536915 0.307261 -0.548932 3 7 0 -2.472722 0.595009 0.689545 4 6 0 1.852823 -0.208371 0.107907 5 6 0 0.647170 -0.480409 -0.795827 6 8 0 2.992159 -0.466257 -0.211332 7 7 0 -1.779876 -1.613617 -0.006547 8 8 0 1.508358 0.295217 1.312217 9 6 0 -0.410891 1.759813 -0.653457 10 1 0 -3.312957 0.096181 0.983321 11 1 0 0.414803 -1.538020 -0.644804 12 1 0 1.008179 -0.370547 -1.826328 13 1 0 -2.614726 -1.943364 0.463272 14 1 0 -1.754028 -1.952604 -0.964818 15 1 0 2.339372 0.388716 1.820091 16 1 0 -0.906030 2.234288 0.193708 17 1 0 -0.864367 2.132447 -1.581713 18 1 0 0.646091 2.038370 -0.650931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8579870 1.0336533 0.9407353 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 473.1592766705 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.535977180 A.U. after 13 cycles Convg = 0.5296D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006615785 RMS 0.001058686 Step number 15 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 4.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00100 0.00940 0.01417 0.01525 0.01587 Eigenvalues --- 0.02430 0.03070 0.03496 0.03820 0.04043 Eigenvalues --- 0.04930 0.05140 0.06874 0.07719 0.07853 Eigenvalues --- 0.11126 0.13989 0.15888 0.15965 0.16006 Eigenvalues --- 0.16016 0.16141 0.16599 0.17600 0.21788 Eigenvalues --- 0.23203 0.24689 0.25936 0.26745 0.29643 Eigenvalues --- 0.32820 0.34306 0.34445 0.34617 0.35093 Eigenvalues --- 0.35657 0.36873 0.41757 0.43070 0.53511 Eigenvalues --- 0.60101 0.60733 0.61809 0.72095 0.74397 Eigenvalues --- 0.82807 0.86789 0.992121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.773 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.06759 -0.06759 Cosine: 0.773 > 0.500 Length: 1.289 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.04681815 RMS(Int)= 0.00063801 Iteration 2 RMS(Cart)= 0.00095216 RMS(Int)= 0.00017883 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00017883 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61699 0.00218 -0.00002 0.00432 0.00430 2.62129 R2 2.42447 0.00169 -0.00015 0.00036 0.00021 2.42468 R3 2.69761 -0.00662 0.00023 -0.00657 -0.00633 2.69128 R4 2.72765 0.00065 0.00005 0.00228 0.00234 2.72999 R5 2.76231 0.00085 0.00020 0.00359 0.00379 2.76610 R6 1.92820 -0.00020 -0.00005 -0.00007 -0.00012 1.92807 R7 2.89340 -0.00008 0.00014 0.00110 0.00124 2.89464 R8 2.28845 -0.00071 0.00001 -0.00017 -0.00016 2.28829 R9 2.55121 -0.00039 0.00003 0.00060 0.00063 2.55185 R10 2.06607 -0.00009 -0.00006 -0.00057 -0.00063 2.06544 R11 2.07382 -0.00040 -0.00014 -0.00123 -0.00137 2.07245 R12 1.91454 0.00041 -0.00011 -0.00090 -0.00102 1.91353 R13 1.92146 -0.00027 -0.00009 -0.00165 -0.00174 1.91972 R14 1.84890 -0.00222 0.00002 -0.00095 -0.00094 1.84797 R15 2.05970 -0.00010 0.00001 -0.00018 -0.00017 2.05953 R16 2.07539 -0.00013 -0.00007 -0.00068 -0.00075 2.07464 R17 2.06561 0.00005 0.00004 0.00038 0.00043 2.06604 A1 2.10202 0.00072 0.00039 0.00211 0.00249 2.10451 A2 1.98005 -0.00022 -0.00036 -0.00079 -0.00116 1.97889 A3 2.20107 -0.00050 -0.00002 -0.00126 -0.00129 2.19978 A4 2.14947 -0.00259 -0.00052 -0.00712 -0.00844 2.14104 A5 2.05152 0.00216 -0.00041 0.00120 -0.00010 2.05142 A6 2.04801 0.00048 -0.00101 -0.00601 -0.00783 2.04019 A7 1.93448 -0.00006 0.00004 0.00015 0.00019 1.93467 A8 2.15005 0.00102 -0.00006 0.00128 0.00121 2.15126 A9 1.97348 0.00016 -0.00006 -0.00037 -0.00044 1.97304 A10 2.15874 -0.00118 0.00014 -0.00057 -0.00045 2.15829 A11 2.03537 -0.00045 0.00060 0.00205 0.00265 2.03802 A12 1.90700 0.00007 0.00040 0.00509 0.00548 1.91247 A13 1.95611 -0.00053 -0.00079 -0.00756 -0.00835 1.94776 A14 1.83143 0.00032 -0.00003 0.00034 0.00029 1.83172 A15 1.85191 0.00052 0.00012 0.00142 0.00154 1.85346 A16 1.87179 0.00016 -0.00032 -0.00120 -0.00152 1.87027 A17 1.94150 0.00027 0.00003 0.01072 0.01058 1.95208 A18 1.97141 0.00083 -0.00048 0.01295 0.01231 1.98371 A19 1.92781 -0.00093 0.00037 0.00949 0.00958 1.93739 A20 1.85666 -0.00091 0.00022 -0.00052 -0.00030 1.85636 A21 1.91541 0.00026 0.00027 0.00283 0.00310 1.91851 A22 1.94121 -0.00043 -0.00027 -0.00267 -0.00294 1.93827 A23 1.91393 -0.00037 0.00012 -0.00060 -0.00048 1.91344 A24 1.89829 0.00004 0.00020 0.00080 0.00100 1.89929 A25 1.90344 0.00020 -0.00010 0.00030 0.00020 1.90365 A26 1.89100 0.00032 -0.00022 -0.00065 -0.00088 1.89013 D1 2.71747 0.00030 -0.00860 -0.03302 -0.04164 2.67583 D2 -0.13844 -0.00004 0.00299 0.01660 0.01963 -0.11881 D3 -0.41379 0.00037 -0.00942 -0.03936 -0.04882 -0.46261 D4 3.01348 0.00002 0.00217 0.01026 0.01245 3.02594 D5 2.99568 0.00074 -0.00197 0.00053 -0.00145 2.99424 D6 -0.15764 0.00067 -0.00104 0.00774 0.00670 -0.15094 D7 -3.13634 0.00048 -0.00017 0.00304 0.00276 -3.13358 D8 -0.95685 0.00008 -0.00003 0.03406 0.03412 -0.92273 D9 0.01628 0.00054 -0.00106 -0.00375 -0.00490 0.01137 D10 2.19576 0.00014 -0.00091 0.02727 0.02646 2.22222 D11 -1.82526 0.00006 0.01259 0.07638 0.08884 -1.73642 D12 0.24674 0.00024 0.01325 0.08209 0.09523 0.34197 D13 2.31891 0.00016 0.01261 0.07923 0.09172 2.41063 D14 1.03119 0.00066 0.00105 0.02795 0.02911 1.06030 D15 3.10318 0.00084 0.00172 0.03366 0.03551 3.13869 D16 -1.10783 0.00076 0.00108 0.03080 0.03200 -1.07584 D17 0.52194 0.00004 -0.00510 -0.00853 -0.01366 0.50828 D18 -1.57942 0.00010 -0.00536 -0.00968 -0.01506 -1.59448 D19 2.61248 0.00022 -0.00499 -0.00678 -0.01180 2.60068 D20 -2.35083 0.00025 0.00578 0.03844 0.04424 -2.30659 D21 1.83100 0.00031 0.00552 0.03729 0.04284 1.87384 D22 -0.26029 0.00043 0.00589 0.04019 0.04610 -0.21419 D23 -2.73724 0.00027 -0.00350 -0.01533 -0.01882 -2.75606 D24 1.43347 0.00021 -0.00435 -0.02333 -0.02768 1.40579 D25 -0.54489 -0.00032 -0.00402 -0.02272 -0.02674 -0.57163 D26 0.44885 0.00025 -0.00393 -0.02350 -0.02743 0.42142 D27 -1.66362 0.00019 -0.00478 -0.03150 -0.03629 -1.69991 D28 2.64120 -0.00034 -0.00446 -0.03089 -0.03535 2.60585 D29 3.09388 0.00023 0.00010 0.00594 0.00604 3.09992 D30 -0.00296 0.00014 -0.00033 -0.00233 -0.00266 -0.00561 Item Value Threshold Converged? Maximum Force 0.006616 0.002500 NO RMS Force 0.001059 0.001667 YES Maximum Displacement 0.118325 0.010000 NO RMS Displacement 0.046905 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.387129 0.000000 3 N 1.283083 2.319770 0.000000 4 C 3.474800 2.535101 4.387682 0.000000 5 C 2.484894 1.444648 3.612541 1.531779 0.000000 6 O 4.637313 3.634835 5.592972 1.210912 2.418075 7 N 1.424162 2.349542 2.413430 3.852571 2.794161 8 O 3.365761 2.762752 3.951908 1.350379 2.406124 9 C 2.438068 1.463756 2.727203 3.106660 2.478436 10 H 1.902400 3.181085 1.020292 5.187997 4.374086 11 H 2.590420 2.083207 3.842258 2.098754 1.092984 12 H 3.304745 2.110956 4.410568 2.118057 1.096693 13 H 2.031457 3.229092 2.557713 4.748064 3.789463 14 H 2.054591 2.594604 3.131117 4.114994 2.823615 15 H 4.327296 3.725281 4.849029 1.877181 3.234642 16 H 2.548247 2.101795 2.326849 3.663640 3.267269 17 H 2.978202 2.121912 3.186679 3.998181 3.131440 18 H 3.295070 2.100773 3.692756 2.689205 2.510095 6 7 8 9 10 6 O 0.000000 7 N 4.872804 0.000000 8 O 2.258876 3.952976 0.000000 9 C 4.105768 3.698110 3.120313 0.000000 10 H 6.384340 2.496964 4.730880 3.729952 0.000000 11 H 2.815801 2.300811 2.912708 3.401330 4.396480 12 H 2.568931 3.590580 3.240877 2.789585 5.194538 13 H 5.780653 1.012594 4.676137 4.458755 2.222894 14 H 5.005574 1.015869 4.512714 3.965622 3.242175 15 H 2.298094 4.851519 0.977902 3.954782 5.599921 16 H 4.737598 3.950015 3.258245 1.089854 3.321102 17 H 4.895553 4.171576 4.185558 1.097853 4.100248 18 H 3.484440 4.428547 2.812061 1.093301 4.706805 11 12 13 14 15 11 H 0.000000 12 H 1.761987 0.000000 13 H 3.262377 4.602531 0.000000 14 H 2.217292 3.348611 1.671754 0.000000 15 H 3.686719 3.950555 5.534499 5.414387 0.000000 16 H 4.087862 3.780032 4.528898 4.432917 4.035412 17 H 4.001024 3.138084 4.898110 4.242740 5.011625 18 H 3.578021 2.642702 5.268213 4.664658 3.474457 16 17 18 16 H 0.000000 17 H 1.779069 0.000000 18 H 1.778125 1.776005 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639080 -0.206306 0.080257 2 7 0 -0.543337 0.333033 -0.577457 3 7 0 -2.440182 0.547686 0.740584 4 6 0 1.835586 -0.209132 0.110672 5 6 0 0.657193 -0.425106 -0.843839 6 8 0 2.984016 -0.452380 -0.186390 7 7 0 -1.745431 -1.619194 -0.063526 8 8 0 1.455564 0.236972 1.327264 9 6 0 -0.427354 1.791694 -0.615366 10 1 0 -3.262162 0.025572 1.045122 11 1 0 0.436649 -1.493835 -0.782235 12 1 0 1.041300 -0.231640 -1.852684 13 1 0 -2.556249 -1.987044 0.418768 14 1 0 -1.722522 -1.933542 -1.029265 15 1 0 2.270695 0.302972 1.863452 16 1 0 -0.898301 2.224734 0.266941 17 1 0 -0.909666 2.202534 -1.511953 18 1 0 0.628212 2.075924 -0.632693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8117367 1.0476863 0.9573259 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 473.8418144463 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.536137878 A.U. after 13 cycles Convg = 0.3880D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006101706 RMS 0.000886249 Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 2.18D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00107 0.00953 0.01041 0.01479 0.01734 Eigenvalues --- 0.02435 0.03061 0.03322 0.03956 0.04040 Eigenvalues --- 0.04855 0.05235 0.06864 0.07744 0.07834 Eigenvalues --- 0.11038 0.13961 0.15841 0.15934 0.16008 Eigenvalues --- 0.16031 0.16093 0.16410 0.17594 0.21768 Eigenvalues --- 0.22778 0.24375 0.24691 0.26520 0.30487 Eigenvalues --- 0.32979 0.34250 0.34489 0.34623 0.35086 Eigenvalues --- 0.35664 0.36793 0.42035 0.43160 0.51622 Eigenvalues --- 0.55973 0.60742 0.61340 0.63925 0.72512 Eigenvalues --- 0.75628 0.84590 0.973661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.551 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.02561 -1.02561 Cosine: 0.551 > 0.500 Length: 1.812 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.06970852 RMS(Int)= 0.00145831 Iteration 2 RMS(Cart)= 0.00198942 RMS(Int)= 0.00022297 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00022297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022297 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62129 0.00132 0.00441 0.00284 0.00725 2.62855 R2 2.42468 0.00116 0.00021 0.00088 0.00109 2.42577 R3 2.69128 -0.00610 -0.00650 -0.01148 -0.01797 2.67330 R4 2.72999 0.00051 0.00239 0.00337 0.00576 2.73575 R5 2.76610 0.00004 0.00389 -0.00042 0.00347 2.76957 R6 1.92807 -0.00010 -0.00012 -0.00086 -0.00098 1.92709 R7 2.89464 -0.00016 0.00127 -0.00136 -0.00009 2.89455 R8 2.28829 -0.00057 -0.00016 -0.00009 -0.00025 2.28804 R9 2.55185 -0.00068 0.00065 -0.00131 -0.00066 2.55118 R10 2.06544 -0.00010 -0.00065 -0.00098 -0.00163 2.06381 R11 2.07245 -0.00031 -0.00141 -0.00100 -0.00241 2.07004 R12 1.91353 0.00036 -0.00104 0.00013 -0.00092 1.91261 R13 1.91972 -0.00010 -0.00178 -0.00026 -0.00205 1.91767 R14 1.84797 -0.00177 -0.00096 -0.00328 -0.00424 1.84372 R15 2.05953 0.00007 -0.00017 0.00070 0.00053 2.06005 R16 2.07464 -0.00008 -0.00077 -0.00040 -0.00117 2.07347 R17 2.06604 -0.00003 0.00044 0.00021 0.00064 2.06668 A1 2.10451 -0.00030 0.00256 -0.00591 -0.00336 2.10115 A2 1.97889 0.00026 -0.00119 0.00376 0.00256 1.98145 A3 2.19978 0.00004 -0.00132 0.00214 0.00080 2.20058 A4 2.14104 -0.00153 -0.00865 -0.00192 -0.01147 2.12956 A5 2.05142 0.00092 -0.00010 0.00200 0.00077 2.05219 A6 2.04019 0.00068 -0.00803 0.00236 -0.00666 2.03353 A7 1.93467 -0.00020 0.00020 -0.00101 -0.00082 1.93386 A8 2.15126 0.00080 0.00124 0.00313 0.00434 2.15560 A9 1.97304 0.00016 -0.00045 -0.00013 -0.00061 1.97244 A10 2.15829 -0.00097 -0.00046 -0.00299 -0.00348 2.15481 A11 2.03802 -0.00064 0.00271 -0.00541 -0.00276 2.03526 A12 1.91247 0.00003 0.00562 0.00377 0.00938 1.92185 A13 1.94776 -0.00028 -0.00856 -0.00659 -0.01516 1.93260 A14 1.83172 0.00049 0.00030 0.00688 0.00713 1.83885 A15 1.85346 0.00040 0.00158 0.00047 0.00198 1.85544 A16 1.87027 0.00009 -0.00156 0.00212 0.00059 1.87086 A17 1.95208 -0.00012 0.01085 -0.00791 0.00276 1.95484 A18 1.98371 0.00015 0.01262 -0.00760 0.00485 1.98856 A19 1.93739 -0.00085 0.00983 -0.01524 -0.00570 1.93169 A20 1.85636 -0.00080 -0.00030 -0.00229 -0.00259 1.85377 A21 1.91851 0.00005 0.00317 0.00051 0.00369 1.92220 A22 1.93827 -0.00024 -0.00302 -0.00067 -0.00369 1.93458 A23 1.91344 -0.00047 -0.00050 -0.00340 -0.00391 1.90954 A24 1.89929 0.00002 0.00103 -0.00065 0.00039 1.89968 A25 1.90365 0.00031 0.00021 0.00235 0.00256 1.90621 A26 1.89013 0.00036 -0.00090 0.00196 0.00105 1.89117 D1 2.67583 0.00023 -0.04271 0.00976 -0.03296 2.64287 D2 -0.11881 -0.00016 0.02013 0.00116 0.02130 -0.09751 D3 -0.46261 0.00037 -0.05007 0.01437 -0.03570 -0.49831 D4 3.02594 -0.00002 0.01277 0.00578 0.01856 3.04450 D5 2.99424 0.00058 -0.00149 0.01713 0.01565 3.00988 D6 -0.15094 0.00042 0.00687 0.01189 0.01877 -0.13217 D7 -3.13358 0.00080 0.00283 0.02399 0.02672 -3.10686 D8 -0.92273 -0.00034 0.03500 -0.00984 0.02526 -0.89747 D9 0.01137 0.00095 -0.00503 0.02892 0.02379 0.03517 D10 2.22222 -0.00019 0.02714 -0.00490 0.02234 2.24456 D11 -1.73642 -0.00004 0.09111 0.01900 0.10991 -1.62651 D12 0.34197 0.00019 0.09767 0.02725 0.12473 0.46669 D13 2.41063 0.00016 0.09407 0.02822 0.12202 2.53264 D14 1.06030 0.00039 0.02986 0.02749 0.05759 1.11789 D15 3.13869 0.00062 0.03642 0.03573 0.07240 -3.07209 D16 -1.07584 0.00059 0.03282 0.03670 0.06969 -1.00614 D17 0.50828 0.00013 -0.01401 0.03033 0.01622 0.52450 D18 -1.59448 0.00023 -0.01544 0.03124 0.01571 -1.57878 D19 2.60068 0.00025 -0.01210 0.03142 0.01922 2.61990 D20 -2.30659 0.00022 0.04537 0.02310 0.06857 -2.23802 D21 1.87384 0.00032 0.04393 0.02401 0.06805 1.94189 D22 -0.21419 0.00034 0.04728 0.02419 0.07156 -0.14262 D23 -2.75606 0.00007 -0.01930 0.00152 -0.01776 -2.77383 D24 1.40579 0.00005 -0.02839 -0.00513 -0.03351 1.37228 D25 -0.57163 -0.00043 -0.02743 -0.01068 -0.03811 -0.60975 D26 0.42142 0.00030 -0.02813 0.00152 -0.02661 0.39481 D27 -1.69991 0.00028 -0.03722 -0.00514 -0.04236 -1.74226 D28 2.60585 -0.00020 -0.03626 -0.01068 -0.04696 2.55889 D29 3.09992 0.00006 0.00619 0.00541 0.01158 3.11150 D30 -0.00561 0.00025 -0.00273 0.00526 0.00255 -0.00306 Item Value Threshold Converged? Maximum Force 0.006102 0.002500 NO RMS Force 0.000886 0.001667 YES Maximum Displacement 0.182556 0.010000 NO RMS Displacement 0.069911 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.390967 0.000000 3 N 1.283660 2.321415 0.000000 4 C 3.419108 2.535472 4.323121 0.000000 5 C 2.483084 1.447696 3.606100 1.531730 0.000000 6 O 4.590328 3.639747 5.531788 1.210777 2.420695 7 N 1.414651 2.346718 2.405845 3.778628 2.794247 8 O 3.268796 2.753775 3.839186 1.350029 2.405319 9 C 2.443472 1.465591 2.728148 3.129985 2.477508 10 H 1.901972 3.183739 1.019773 5.102857 4.367335 11 H 2.615230 2.091884 3.870423 2.103582 1.092122 12 H 3.323006 2.102002 4.412099 2.118603 1.095420 13 H 2.024472 3.227617 2.552055 4.667820 3.790287 14 H 2.048392 2.585290 3.131455 4.056075 2.821623 15 H 4.224130 3.714438 4.722518 1.873506 3.231049 16 H 2.560795 2.106236 2.342664 3.629731 3.248428 17 H 2.973531 2.120432 3.166231 4.054951 3.155052 18 H 3.302278 2.099820 3.703652 2.748493 2.494730 6 7 8 9 10 6 O 0.000000 7 N 4.809889 0.000000 8 O 2.256350 3.829275 0.000000 9 C 4.129428 3.696377 3.148796 0.000000 10 H 6.302059 2.490097 4.582288 3.733856 0.000000 11 H 2.811752 2.329228 2.935356 3.404845 4.425448 12 H 2.583212 3.641549 3.230195 2.744083 5.212276 13 H 5.707273 1.012109 4.538823 4.457444 2.215154 14 H 4.963166 1.014787 4.409970 3.966578 3.250554 15 H 2.291217 4.716633 0.975657 3.982063 5.428861 16 H 4.697404 3.950485 3.220661 1.090132 3.337207 17 H 4.970516 4.168053 4.225354 1.097233 4.088428 18 H 3.530484 4.424349 2.921398 1.093641 4.717129 11 12 13 14 15 11 H 0.000000 12 H 1.760651 0.000000 13 H 3.296061 4.652789 0.000000 14 H 2.200801 3.420419 1.667184 0.000000 15 H 3.705499 3.938802 5.378621 5.303618 0.000000 16 H 4.096558 3.721179 4.534492 4.440698 3.987870 17 H 4.003645 3.143929 4.886408 4.251002 5.058410 18 H 3.568333 2.535823 5.268779 4.652554 3.587930 16 17 18 16 H 0.000000 17 H 1.779035 0.000000 18 H 1.780251 1.776450 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606817 -0.231465 0.064246 2 7 0 -0.550169 0.389549 -0.593497 3 7 0 -2.403058 0.452017 0.803595 4 6 0 1.811956 -0.209351 0.106721 5 6 0 0.674191 -0.313567 -0.913489 6 8 0 2.974202 -0.412399 -0.165191 7 7 0 -1.680618 -1.623842 -0.174658 8 8 0 1.380955 0.099843 1.348178 9 6 0 -0.463025 1.850136 -0.509543 10 1 0 -3.190042 -0.118407 1.112154 11 1 0 0.476909 -1.382571 -1.018562 12 1 0 1.083695 0.035430 -1.867665 13 1 0 -2.475333 -2.046407 0.288193 14 1 0 -1.663716 -1.874340 -1.157897 15 1 0 2.173922 0.112934 1.916455 16 1 0 -0.885180 2.197636 0.433546 17 1 0 -1.007822 2.321942 -1.336899 18 1 0 0.585394 2.155657 -0.568922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7576744 1.0685309 0.9806825 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 475.0203662869 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.536432859 A.U. after 13 cycles Convg = 0.5902D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000904073 RMS 0.000341922 Step number 17 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 2.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00099 0.00742 0.00976 0.01512 0.01801 Eigenvalues --- 0.02417 0.03063 0.03291 0.03869 0.04042 Eigenvalues --- 0.04976 0.05215 0.06912 0.07767 0.07854 Eigenvalues --- 0.11001 0.14059 0.15796 0.15936 0.16016 Eigenvalues --- 0.16041 0.16079 0.16414 0.17588 0.21731 Eigenvalues --- 0.22401 0.24590 0.24858 0.26812 0.31018 Eigenvalues --- 0.33023 0.34267 0.34509 0.34655 0.35132 Eigenvalues --- 0.35658 0.36945 0.41994 0.43828 0.53318 Eigenvalues --- 0.58522 0.60741 0.61248 0.62969 0.72661 Eigenvalues --- 0.75503 0.84896 0.975231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.208 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.47990 -0.40039 -0.07951 Cosine: 0.588 > 0.500 Length: 1.668 GDIIS step was calculated using 3 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.05569194 RMS(Int)= 0.00108979 Iteration 2 RMS(Cart)= 0.00136478 RMS(Int)= 0.00013194 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00013194 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62855 -0.00057 0.00382 -0.00017 0.00366 2.63220 R2 2.42577 0.00071 0.00054 0.00103 0.00157 2.42733 R3 2.67330 -0.00090 -0.00913 -0.00203 -0.01116 2.66214 R4 2.73575 -0.00040 0.00295 -0.00098 0.00197 2.73772 R5 2.76957 -0.00084 0.00197 -0.00169 0.00027 2.76984 R6 1.92709 0.00056 -0.00048 0.00120 0.00072 1.92781 R7 2.89455 0.00016 0.00005 0.00069 0.00074 2.89529 R8 2.28804 0.00000 -0.00013 0.00007 -0.00006 2.28797 R9 2.55118 -0.00024 -0.00027 -0.00012 -0.00039 2.55079 R10 2.06381 0.00011 -0.00083 0.00005 -0.00078 2.06303 R11 2.07004 -0.00001 -0.00126 -0.00030 -0.00156 2.06848 R12 1.91261 0.00077 -0.00052 0.00138 0.00086 1.91347 R13 1.91767 0.00082 -0.00112 0.00125 0.00013 1.91780 R14 1.84372 0.00031 -0.00211 0.00054 -0.00157 1.84215 R15 2.06005 0.00017 0.00024 0.00056 0.00080 2.06085 R16 2.07347 0.00003 -0.00062 -0.00015 -0.00077 2.07270 R17 2.06668 -0.00018 0.00034 -0.00050 -0.00016 2.06652 A1 2.10115 -0.00067 -0.00141 -0.00244 -0.00386 2.09730 A2 1.98145 0.00005 0.00114 0.00088 0.00201 1.98346 A3 2.20058 0.00063 0.00028 0.00156 0.00185 2.20243 A4 2.12956 -0.00002 -0.00618 -0.00115 -0.00788 2.12168 A5 2.05219 -0.00066 0.00036 -0.00421 -0.00453 2.04766 A6 2.03353 0.00071 -0.00382 0.00118 -0.00326 2.03027 A7 1.93386 -0.00003 -0.00038 0.00043 0.00005 1.93390 A8 2.15560 -0.00007 0.00218 -0.00047 0.00170 2.15730 A9 1.97244 0.00013 -0.00033 0.00054 0.00020 1.97264 A10 2.15481 -0.00006 -0.00170 -0.00013 -0.00184 2.15297 A11 2.03526 -0.00010 -0.00111 0.00070 -0.00045 2.03480 A12 1.92185 -0.00017 0.00494 -0.00004 0.00488 1.92674 A13 1.93260 0.00013 -0.00794 -0.00042 -0.00837 1.92423 A14 1.83885 0.00025 0.00345 0.00093 0.00434 1.84320 A15 1.85544 -0.00002 0.00107 0.00065 0.00167 1.85710 A16 1.87086 -0.00010 0.00016 -0.00199 -0.00182 1.86904 A17 1.95484 -0.00004 0.00217 0.00157 0.00371 1.95855 A18 1.98856 -0.00013 0.00331 0.00153 0.00482 1.99338 A19 1.93169 -0.00036 -0.00197 -0.00221 -0.00422 1.92747 A20 1.85377 -0.00030 -0.00127 -0.00165 -0.00292 1.85085 A21 1.92220 0.00001 0.00202 0.00089 0.00291 1.92510 A22 1.93458 0.00010 -0.00201 0.00015 -0.00186 1.93271 A23 1.90954 -0.00030 -0.00191 -0.00203 -0.00395 1.90558 A24 1.89968 -0.00016 0.00026 -0.00164 -0.00138 1.89830 A25 1.90621 0.00017 0.00125 0.00126 0.00251 1.90872 A26 1.89117 0.00018 0.00043 0.00142 0.00184 1.89301 D1 2.64287 0.00024 -0.01913 -0.00172 -0.02080 2.62207 D2 -0.09751 -0.00000 0.01178 0.00984 0.02158 -0.07592 D3 -0.49831 0.00035 -0.02102 -0.00059 -0.02156 -0.51987 D4 3.04450 0.00010 0.00990 0.01098 0.02083 3.06533 D5 3.00988 0.00003 0.00739 -0.00033 0.00706 3.01695 D6 -0.13217 -0.00009 0.00954 -0.00162 0.00792 -0.12426 D7 -3.10686 0.00054 0.01304 0.01610 0.02912 -3.07774 D8 -0.89747 -0.00010 0.01484 0.01568 0.03053 -0.86694 D9 0.03517 0.00066 0.01103 0.01731 0.02832 0.06349 D10 2.24456 0.00002 0.01283 0.01688 0.02972 2.27429 D11 -1.62651 0.00008 0.05981 0.02531 0.08503 -1.54149 D12 0.46669 0.00020 0.06743 0.02701 0.09435 0.56105 D13 2.53264 0.00006 0.06585 0.02425 0.08996 2.62261 D14 1.11789 0.00002 0.02995 0.01270 0.04277 1.16066 D15 -3.07209 0.00015 0.03757 0.01441 0.05210 -3.01999 D16 -1.00614 0.00001 0.03599 0.01165 0.04771 -0.95843 D17 0.52450 0.00030 0.00670 0.02515 0.03179 0.55629 D18 -1.57878 0.00041 0.00634 0.02653 0.03282 -1.54596 D19 2.61990 0.00032 0.00829 0.02597 0.03419 2.65409 D20 -2.23802 0.00022 0.03642 0.03653 0.07300 -2.16502 D21 1.94189 0.00033 0.03606 0.03791 0.07403 2.01592 D22 -0.14262 0.00024 0.03801 0.03735 0.07541 -0.06722 D23 -2.77383 -0.00028 -0.01002 -0.01568 -0.02569 -2.79951 D24 1.37228 -0.00019 -0.01828 -0.01679 -0.03507 1.33721 D25 -0.60975 -0.00019 -0.02042 -0.01523 -0.03566 -0.64540 D26 0.39481 0.00003 -0.01495 -0.01337 -0.02832 0.36650 D27 -1.74226 0.00012 -0.02321 -0.01448 -0.03770 -1.77996 D28 2.55889 0.00012 -0.02535 -0.01292 -0.03829 2.52061 D29 3.11150 -0.00014 0.00604 -0.00080 0.00523 3.11673 D30 -0.00306 0.00017 0.00101 0.00151 0.00254 -0.00052 Item Value Threshold Converged? Maximum Force 0.000904 0.002500 YES RMS Force 0.000342 0.001667 YES Maximum Displacement 0.153025 0.010000 NO RMS Displacement 0.055761 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.392902 0.000000 3 N 1.284489 2.321259 0.000000 4 C 3.374951 2.536335 4.274720 0.000000 5 C 2.480240 1.448741 3.599803 1.532122 0.000000 6 O 4.550441 3.644535 5.484688 1.210743 2.422110 7 N 1.408746 2.344921 2.402373 3.715862 2.793181 8 O 3.196311 2.748120 3.757837 1.349822 2.405648 9 C 2.441874 1.465734 2.719439 3.149728 2.476014 10 H 1.903016 3.185290 1.020153 5.039686 4.362452 11 H 2.635123 2.095938 3.892893 2.106953 1.091706 12 H 3.334150 2.096359 4.409595 2.119614 1.094593 13 H 2.022018 3.227647 2.552750 4.605631 3.791999 14 H 2.046256 2.576361 3.137950 3.993465 2.809894 15 H 4.147193 3.708940 4.632318 1.870755 3.229397 16 H 2.568112 2.108749 2.353167 3.592172 3.225274 17 H 2.955966 2.118924 3.123134 4.104579 3.180898 18 H 3.306034 2.097031 3.709593 2.807451 2.483002 6 7 8 9 10 6 O 0.000000 7 N 4.749400 0.000000 8 O 2.255021 3.732291 0.000000 9 C 4.155391 3.692241 3.167495 0.000000 10 H 6.238080 2.488774 4.475482 3.727843 0.000000 11 H 2.803795 2.354772 2.954925 3.404125 4.452123 12 H 2.595092 3.676793 3.221917 2.714425 5.222085 13 H 5.643320 1.012565 4.438939 4.453761 2.216202 14 H 4.904649 1.014854 4.320171 3.966337 3.265597 15 H 2.286203 4.608385 0.974825 4.004709 5.305521 16 H 4.659306 3.947990 3.175803 1.090553 3.347850 17 H 5.042846 4.159305 4.250363 1.096826 4.050681 18 H 3.588364 4.420514 3.014603 1.093556 4.723348 11 12 13 14 15 11 H 0.000000 12 H 1.758473 0.000000 13 H 3.326972 4.688002 0.000000 14 H 2.180244 3.463646 1.665176 0.000000 15 H 3.720500 3.930274 5.261929 5.203813 0.000000 16 H 4.094066 3.671470 4.538858 4.448069 3.939336 17 H 4.010876 3.170225 4.866058 4.259562 5.093321 18 H 3.555421 2.453672 5.270458 4.637776 3.692192 16 17 18 16 H 0.000000 17 H 1.778168 0.000000 18 H 1.782110 1.777230 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579797 -0.254151 0.048333 2 7 0 -0.557619 0.434718 -0.600347 3 7 0 -2.377321 0.368932 0.839305 4 6 0 1.794338 -0.203464 0.102517 5 6 0 0.687363 -0.214825 -0.956669 6 8 0 2.964434 -0.386363 -0.149120 7 7 0 -1.618352 -1.628483 -0.258735 8 8 0 1.327231 0.002026 1.352159 9 6 0 -0.503160 1.887799 -0.416047 10 1 0 -3.136726 -0.241043 1.142531 11 1 0 0.514332 -1.267305 -1.189411 12 1 0 1.112646 0.247149 -1.853246 13 1 0 -2.403737 -2.096209 0.176800 14 1 0 -1.590054 -1.833946 -1.252169 15 1 0 2.104468 -0.032983 1.939493 16 1 0 -0.871423 2.157636 0.574345 17 1 0 -1.113946 2.398140 -1.170712 18 1 0 0.531691 2.224929 -0.522313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7196811 1.0870838 0.9982316 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 476.0525743835 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.536547925 A.U. after 13 cycles Convg = 0.5890D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002046512 RMS 0.000433653 Step number 18 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 2.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00391 0.01030 0.01544 0.01988 Eigenvalues --- 0.02413 0.03074 0.03306 0.03721 0.04029 Eigenvalues --- 0.04947 0.05227 0.06953 0.07753 0.07874 Eigenvalues --- 0.11164 0.14056 0.15881 0.15962 0.16018 Eigenvalues --- 0.16051 0.16126 0.16657 0.17569 0.21627 Eigenvalues --- 0.22636 0.24517 0.25724 0.26876 0.30802 Eigenvalues --- 0.32911 0.34297 0.34493 0.34647 0.35120 Eigenvalues --- 0.35600 0.37280 0.42119 0.43761 0.53757 Eigenvalues --- 0.60686 0.60735 0.62322 0.70356 0.73733 Eigenvalues --- 0.75794 0.85829 0.980751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.246 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.61814 -0.61814 Cosine: 0.896 > 0.500 Length: 1.114 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.05552409 RMS(Int)= 0.00212185 Iteration 2 RMS(Cart)= 0.00223764 RMS(Int)= 0.00003893 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00003883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003883 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63220 -0.00082 0.00226 0.00205 0.00431 2.63651 R2 2.42733 -0.00020 0.00097 0.00166 0.00263 2.42996 R3 2.66214 0.00205 -0.00690 -0.00770 -0.01460 2.64754 R4 2.73772 -0.00020 0.00122 0.00141 0.00263 2.74036 R5 2.76984 -0.00043 0.00017 -0.00071 -0.00054 2.76930 R6 1.92781 0.00045 0.00044 0.00055 0.00099 1.92881 R7 2.89529 0.00019 0.00046 -0.00036 0.00010 2.89539 R8 2.28797 0.00025 -0.00004 0.00006 0.00003 2.28800 R9 2.55079 -0.00014 -0.00024 -0.00156 -0.00180 2.54899 R10 2.06303 0.00025 -0.00049 0.00040 -0.00009 2.06294 R11 2.06848 0.00019 -0.00097 -0.00011 -0.00108 2.06740 R12 1.91347 0.00037 0.00053 0.00103 0.00157 1.91504 R13 1.91780 0.00068 0.00008 0.00055 0.00063 1.91843 R14 1.84215 0.00113 -0.00097 -0.00103 -0.00200 1.84015 R15 2.06085 0.00017 0.00049 0.00081 0.00131 2.06215 R16 2.07270 0.00000 -0.00048 -0.00036 -0.00084 2.07186 R17 2.06652 -0.00018 -0.00010 -0.00063 -0.00073 2.06579 A1 2.09730 -0.00045 -0.00238 -0.00418 -0.00657 2.09073 A2 1.98346 -0.00002 0.00124 0.00379 0.00503 1.98848 A3 2.20243 0.00048 0.00114 0.00039 0.00153 2.20396 A4 2.12168 0.00052 -0.00487 -0.00074 -0.00577 2.11591 A5 2.04766 -0.00104 -0.00280 0.00111 -0.00187 2.04579 A6 2.03027 0.00056 -0.00202 0.00793 0.00572 2.03599 A7 1.93390 -0.00014 0.00003 -0.00116 -0.00113 1.93278 A8 2.15730 -0.00057 0.00105 -0.00024 0.00081 2.15811 A9 1.97264 0.00022 0.00013 0.00210 0.00222 1.97486 A10 2.15297 0.00036 -0.00114 -0.00182 -0.00296 2.15001 A11 2.03480 0.00068 -0.00028 0.00197 0.00166 2.03646 A12 1.92674 -0.00018 0.00302 0.00225 0.00524 1.93198 A13 1.92423 0.00015 -0.00517 -0.00253 -0.00770 1.91653 A14 1.84320 -0.00012 0.00269 0.00265 0.00529 1.84849 A15 1.85710 -0.00045 0.00103 -0.00198 -0.00096 1.85614 A16 1.86904 -0.00016 -0.00112 -0.00271 -0.00382 1.86522 A17 1.95855 -0.00019 0.00230 0.00076 0.00305 1.96160 A18 1.99338 -0.00051 0.00298 0.00273 0.00570 1.99908 A19 1.92747 0.00012 -0.00261 -0.00556 -0.00818 1.91929 A20 1.85085 0.00020 -0.00180 -0.00248 -0.00428 1.84657 A21 1.92510 0.00018 0.00180 0.00297 0.00477 1.92987 A22 1.93271 0.00016 -0.00115 -0.00074 -0.00189 1.93082 A23 1.90558 -0.00003 -0.00244 -0.00271 -0.00515 1.90043 A24 1.89830 -0.00027 -0.00085 -0.00362 -0.00446 1.89383 A25 1.90872 -0.00004 0.00155 0.00192 0.00348 1.91220 A26 1.89301 -0.00001 0.00114 0.00220 0.00333 1.89635 D1 2.62207 0.00025 -0.01286 0.02705 0.01423 2.63629 D2 -0.07592 0.00005 0.01334 0.00422 0.01753 -0.05839 D3 -0.51987 0.00032 -0.01333 0.03182 0.01853 -0.50134 D4 3.06533 0.00012 0.01288 0.00900 0.02184 3.08716 D5 3.01695 -0.00015 0.00436 0.01593 0.02029 3.03723 D6 -0.12426 -0.00023 0.00489 0.01051 0.01541 -0.10885 D7 -3.07774 0.00037 0.01800 0.03118 0.04917 -3.02856 D8 -0.86694 -0.00007 0.01887 0.02644 0.04531 -0.82163 D9 0.06349 0.00044 0.01750 0.03630 0.05380 0.11729 D10 2.27429 0.00001 0.01837 0.03156 0.04994 2.32423 D11 -1.54149 -0.00013 0.05256 -0.00944 0.04310 -1.49839 D12 0.56105 0.00006 0.05832 -0.00268 0.05564 0.61669 D13 2.62261 -0.00015 0.05561 -0.00619 0.04939 2.67200 D14 1.16066 -0.00031 0.02644 0.01157 0.03802 1.19868 D15 -3.01999 -0.00012 0.03221 0.01833 0.05056 -2.96943 D16 -0.95843 -0.00033 0.02949 0.01482 0.04431 -0.91412 D17 0.55629 0.00048 0.01965 0.07585 0.09549 0.65178 D18 -1.54596 0.00059 0.02029 0.07891 0.09918 -1.44678 D19 2.65409 0.00052 0.02114 0.07835 0.09946 2.75356 D20 -2.16502 0.00027 0.04513 0.05633 0.10148 -2.06354 D21 2.01592 0.00038 0.04576 0.05939 0.10517 2.12109 D22 -0.06722 0.00031 0.04661 0.05883 0.10545 0.03824 D23 -2.79951 -0.00027 -0.01588 -0.01161 -0.02748 -2.82699 D24 1.33721 -0.00039 -0.02168 -0.01789 -0.03957 1.29764 D25 -0.64540 0.00004 -0.02204 -0.01515 -0.03719 -0.68259 D26 0.36650 -0.00013 -0.01750 -0.01304 -0.03054 0.33596 D27 -1.77996 -0.00025 -0.02330 -0.01932 -0.04263 -1.82260 D28 2.52061 0.00018 -0.02367 -0.01658 -0.04025 2.48036 D29 3.11673 -0.00012 0.00323 0.00425 0.00748 3.12420 D30 -0.00052 0.00004 0.00157 0.00280 0.00437 0.00385 Item Value Threshold Converged? Maximum Force 0.002047 0.002500 YES RMS Force 0.000434 0.001667 YES Maximum Displacement 0.197941 0.010000 NO RMS Displacement 0.055548 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.395181 0.000000 3 N 1.285879 2.320055 0.000000 4 C 3.354028 2.538851 4.264919 0.000000 5 C 2.479425 1.450135 3.600839 1.532174 0.000000 6 O 4.529523 3.650340 5.474844 1.210756 2.422682 7 N 1.401019 2.344185 2.397559 3.663503 2.786746 8 O 3.167891 2.747099 3.742614 1.348867 2.406673 9 C 2.442163 1.465449 2.711623 3.178142 2.481339 10 H 1.903899 3.186540 1.020680 5.012352 4.361540 11 H 2.651128 2.100820 3.913860 2.111005 1.091659 12 H 3.338578 2.091660 4.405210 2.118516 1.094022 13 H 2.017794 3.227275 2.552468 4.571434 3.792255 14 H 2.043246 2.565223 3.148294 3.905098 2.767108 15 H 4.116083 3.707452 4.615887 1.866267 3.227169 16 H 2.598612 2.112411 2.403025 3.546369 3.197408 17 H 2.911394 2.116994 3.030573 4.165714 3.222509 18 H 3.320188 2.092767 3.732360 2.895839 2.484048 6 7 8 9 10 6 O 0.000000 7 N 4.692683 0.000000 8 O 2.252384 3.667145 0.000000 9 C 4.192815 3.688819 3.191328 0.000000 10 H 6.207864 2.485050 4.435357 3.723605 0.000000 11 H 2.794432 2.372022 2.977765 3.407389 4.474000 12 H 2.604071 3.695767 3.211606 2.696419 5.224954 13 H 5.601296 1.013394 4.398312 4.449544 2.215139 14 H 4.807080 1.015188 4.230685 3.965137 3.288194 15 H 2.278021 4.533744 0.973764 4.033101 5.259088 16 H 4.613673 3.960146 3.121699 1.091244 3.397078 17 H 5.132972 4.132426 4.274879 1.096382 3.965572 18 H 3.680798 4.422456 3.133507 1.093170 4.745933 11 12 13 14 15 11 H 0.000000 12 H 1.755492 0.000000 13 H 3.350293 4.705804 0.000000 14 H 2.122852 3.463600 1.661387 0.000000 15 H 3.737555 3.917441 5.211868 5.101690 0.000000 16 H 4.087907 3.618590 4.566980 4.469724 3.881393 17 H 4.030604 3.228766 4.812467 4.263615 5.128233 18 H 3.548107 2.381658 5.280158 4.611070 3.825203 16 17 18 16 H 0.000000 17 H 1.775520 0.000000 18 H 1.784554 1.778688 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564490 -0.279285 0.034211 2 7 0 -0.565150 0.466496 -0.591619 3 7 0 -2.383384 0.298776 0.839658 4 6 0 1.787795 -0.192055 0.098111 5 6 0 0.695748 -0.138363 -0.975251 6 8 0 2.960577 -0.367658 -0.146177 7 7 0 -1.553843 -1.639222 -0.302408 8 8 0 1.307776 -0.049688 1.350611 9 6 0 -0.553319 1.911059 -0.345375 10 1 0 -3.112468 -0.349113 1.140429 11 1 0 0.545653 -1.169323 -1.301307 12 1 0 1.124088 0.403719 -1.823518 13 1 0 -2.348827 -2.137832 0.080156 14 1 0 -1.472813 -1.826801 -1.296821 15 1 0 2.080285 -0.115831 1.939739 16 1 0 -0.830312 2.126202 0.687970 17 1 0 -1.261019 2.421810 -1.008962 18 1 0 0.450825 2.295451 -0.542752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7015879 1.0971939 1.0040774 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 476.4859446080 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.536747991 A.U. after 13 cycles Convg = 0.4614D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006455475 RMS 0.001055212 Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 3.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00017 0.00410 0.01049 0.01570 0.01998 Eigenvalues --- 0.02516 0.03078 0.03623 0.03810 0.04042 Eigenvalues --- 0.04952 0.05317 0.06940 0.07745 0.07902 Eigenvalues --- 0.11273 0.14062 0.15899 0.15966 0.16036 Eigenvalues --- 0.16066 0.16219 0.16842 0.17681 0.21950 Eigenvalues --- 0.22793 0.24488 0.26286 0.26897 0.30780 Eigenvalues --- 0.33340 0.34336 0.34502 0.34643 0.35113 Eigenvalues --- 0.36314 0.37265 0.42183 0.44029 0.53681 Eigenvalues --- 0.60571 0.60757 0.62051 0.72373 0.75026 Eigenvalues --- 0.84696 0.96141 1.411651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.708 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.32130 -0.32130 Cosine: 0.998 > 0.970 Length: 1.100 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.11624706 RMS(Int)= 0.01161598 Iteration 2 RMS(Cart)= 0.01597253 RMS(Int)= 0.00021427 Iteration 3 RMS(Cart)= 0.00023715 RMS(Int)= 0.00009401 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009401 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63651 -0.00207 0.00138 0.00518 0.00656 2.64307 R2 2.42996 -0.00138 0.00084 0.00339 0.00424 2.43420 R3 2.64754 0.00646 -0.00469 -0.01872 -0.02341 2.62413 R4 2.74036 -0.00083 0.00085 0.00244 0.00328 2.74364 R5 2.76930 -0.00090 -0.00017 -0.00168 -0.00186 2.76744 R6 1.92881 0.00024 0.00032 0.00197 0.00229 1.93109 R7 2.89539 0.00016 0.00003 0.00121 0.00124 2.89663 R8 2.28800 0.00059 0.00001 -0.00010 -0.00009 2.28791 R9 2.54899 0.00061 -0.00058 -0.00155 -0.00213 2.54686 R10 2.06294 0.00006 -0.00003 -0.00059 -0.00062 2.06231 R11 2.06740 0.00044 -0.00035 -0.00187 -0.00222 2.06519 R12 1.91504 -0.00030 0.00050 0.00261 0.00311 1.91815 R13 1.91843 0.00028 0.00020 0.00146 0.00166 1.92009 R14 1.84015 0.00221 -0.00064 -0.00194 -0.00259 1.83756 R15 2.06215 0.00037 0.00042 0.00285 0.00327 2.06542 R16 2.07186 -0.00014 -0.00027 -0.00207 -0.00234 2.06952 R17 2.06579 -0.00003 -0.00023 -0.00097 -0.00120 2.06459 A1 2.09073 -0.00121 -0.00211 -0.01184 -0.01396 2.07677 A2 1.98848 0.00084 0.00161 0.00816 0.00977 1.99825 A3 2.20396 0.00037 0.00049 0.00367 0.00416 2.20812 A4 2.11591 0.00247 -0.00185 -0.00974 -0.01192 2.10399 A5 2.04579 -0.00231 -0.00060 -0.01128 -0.01222 2.03357 A6 2.03599 -0.00024 0.00184 0.00243 0.00380 2.03979 A7 1.93278 -0.00001 -0.00036 -0.00144 -0.00181 1.93097 A8 2.15811 -0.00108 0.00026 0.00068 0.00094 2.15905 A9 1.97486 -0.00015 0.00071 0.00216 0.00287 1.97773 A10 2.15001 0.00123 -0.00095 -0.00276 -0.00372 2.14629 A11 2.03646 0.00062 0.00053 0.00333 0.00377 2.04023 A12 1.93198 0.00011 0.00168 0.00957 0.01114 1.94312 A13 1.91653 0.00040 -0.00247 -0.01280 -0.01526 1.90127 A14 1.84849 -0.00048 0.00170 0.00725 0.00882 1.85731 A15 1.85614 -0.00049 -0.00031 0.00006 -0.00026 1.85588 A16 1.86522 -0.00028 -0.00123 -0.00826 -0.00944 1.85578 A17 1.96160 -0.00045 0.00098 0.00064 0.00162 1.96321 A18 1.99908 -0.00077 0.00183 0.00314 0.00497 2.00405 A19 1.91929 0.00066 -0.00263 -0.01543 -0.01806 1.90123 A20 1.84657 0.00092 -0.00138 -0.00526 -0.00664 1.83993 A21 1.92987 0.00037 0.00153 0.01032 0.01188 1.94175 A22 1.93082 0.00006 -0.00061 -0.00515 -0.00577 1.92505 A23 1.90043 0.00016 -0.00166 -0.00873 -0.01039 1.89004 A24 1.89383 -0.00023 -0.00143 -0.00682 -0.00824 1.88560 A25 1.91220 -0.00025 0.00112 0.00538 0.00652 1.91872 A26 1.89635 -0.00012 0.00107 0.00510 0.00614 1.90248 D1 2.63629 -0.00008 0.00457 -0.00221 0.00255 2.63885 D2 -0.05839 0.00024 0.00563 0.04302 0.04848 -0.00991 D3 -0.50134 -0.00014 0.00595 0.00152 0.00764 -0.49369 D4 3.08716 0.00018 0.00702 0.04675 0.05357 3.14074 D5 3.03723 -0.00063 0.00652 0.01842 0.02492 3.06216 D6 -0.10885 -0.00056 0.00495 0.01419 0.01916 -0.08969 D7 -3.02856 -0.00001 0.01580 0.07741 0.09319 -2.93538 D8 -0.82163 -0.00014 0.01456 0.05919 0.07373 -0.74790 D9 0.11729 -0.00007 0.01729 0.08147 0.09878 0.21606 D10 2.32423 -0.00020 0.01605 0.06326 0.07932 2.40355 D11 -1.49839 0.00022 0.01385 0.11595 0.12980 -1.36859 D12 0.61669 0.00012 0.01788 0.13599 0.15394 0.77063 D13 2.67200 0.00010 0.01587 0.12375 0.13963 2.81163 D14 1.19868 -0.00061 0.01222 0.06765 0.07981 1.27849 D15 -2.96943 -0.00070 0.01624 0.08769 0.10395 -2.86548 D16 -0.91412 -0.00073 0.01424 0.07545 0.08963 -0.82449 D17 0.65178 0.00082 0.03068 0.15890 0.18955 0.84133 D18 -1.44678 0.00083 0.03187 0.16407 0.19592 -1.25086 D19 2.75356 0.00084 0.03196 0.16636 0.19826 2.95182 D20 -2.06354 0.00039 0.03260 0.20500 0.23764 -1.82590 D21 2.12109 0.00040 0.03379 0.21016 0.24401 2.36510 D22 0.03824 0.00041 0.03388 0.21246 0.24635 0.28459 D23 -2.82699 -0.00031 -0.00883 -0.05812 -0.06692 -2.89391 D24 1.29764 -0.00049 -0.01271 -0.07865 -0.09139 1.20625 D25 -0.68259 0.00025 -0.01195 -0.07256 -0.08450 -0.76709 D26 0.33596 -0.00035 -0.00981 -0.06223 -0.07202 0.26394 D27 -1.82260 -0.00053 -0.01370 -0.08276 -0.09649 -1.91908 D28 2.48036 0.00021 -0.01293 -0.07667 -0.08960 2.39076 D29 3.12420 -0.00013 0.00240 0.00995 0.01235 3.13655 D30 0.00385 -0.00014 0.00140 0.00582 0.00723 0.01108 Item Value Threshold Converged? Maximum Force 0.006455 0.002500 NO RMS Force 0.001055 0.001667 YES Maximum Displacement 0.421075 0.010000 NO RMS Displacement 0.124658 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.398654 0.000000 3 N 1.288121 2.315568 0.000000 4 C 3.288789 2.543825 4.213985 0.000000 5 C 2.475575 1.451872 3.595058 1.532830 0.000000 6 O 4.464262 3.661649 5.422934 1.210710 2.423837 7 N 1.388630 2.344107 2.390878 3.538290 2.781006 8 O 3.073891 2.743964 3.663027 1.347743 2.408587 9 C 2.435102 1.464467 2.683063 3.229017 2.484884 10 H 1.905611 3.186658 1.021891 4.926879 4.356033 11 H 2.698098 2.109913 3.964770 2.118036 1.091329 12 H 3.348523 2.081339 4.389805 2.118048 1.092850 13 H 2.009145 3.223394 2.554015 4.471258 3.793108 14 H 2.036021 2.546677 3.162255 3.732408 2.710884 15 H 4.014390 3.704983 4.528339 1.859810 3.224363 16 H 2.660875 2.121256 2.512554 3.430212 3.116975 17 H 2.812041 2.111091 2.821047 4.261241 3.298976 18 H 3.332531 2.083888 3.746093 3.105785 2.498753 6 7 8 9 10 6 O 0.000000 7 N 4.556239 0.000000 8 O 2.249080 3.501370 0.000000 9 C 4.264048 3.678722 3.230537 0.000000 10 H 6.114181 2.481450 4.303856 3.700488 0.000000 11 H 2.770213 2.441382 3.025099 3.405783 4.536982 12 H 2.627469 3.744431 3.188064 2.652264 5.227469 13 H 5.482202 1.015042 4.265270 4.433865 2.221080 14 H 4.616838 1.016068 4.038376 3.962450 3.321578 15 H 2.266605 4.342728 0.972396 4.084888 5.105523 16 H 4.493418 3.981387 3.001487 1.092973 3.499869 17 H 5.288014 4.073676 4.282820 1.095144 3.768680 18 H 3.911431 4.422810 3.392645 1.092535 4.760480 11 12 13 14 15 11 H 0.000000 12 H 1.748124 0.000000 13 H 3.421600 4.750066 0.000000 14 H 2.074343 3.502675 1.652861 0.000000 15 H 3.773040 3.892682 5.049522 4.880396 0.000000 16 H 4.058927 3.468163 4.623315 4.497659 3.754102 17 H 4.071776 3.350383 4.699138 4.276708 5.156523 18 H 3.521860 2.254020 5.281304 4.565501 4.123067 16 17 18 16 H 0.000000 17 H 1.770637 0.000000 18 H 1.789550 1.781072 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517645 -0.332461 -0.003741 2 7 0 -0.585693 0.535715 -0.581639 3 7 0 -2.371333 0.138520 0.838072 4 6 0 1.765340 -0.162973 0.093285 5 6 0 0.715098 0.047660 -1.003160 6 8 0 2.944876 -0.322770 -0.128027 7 7 0 -1.403055 -1.654724 -0.412132 8 8 0 1.244253 -0.173247 1.336174 9 6 0 -0.667370 1.942361 -0.182466 10 1 0 -3.034451 -0.585412 1.121724 11 1 0 0.629763 -0.901517 -1.534932 12 1 0 1.148235 0.758626 -1.711144 13 1 0 -2.199252 -2.218153 -0.131191 14 1 0 -1.244377 -1.781465 -1.407698 15 1 0 1.999236 -0.317075 1.931883 16 1 0 -0.733485 2.042740 0.903878 17 1 0 -1.554896 2.410764 -0.620916 18 1 0 0.224217 2.455522 -0.550394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6600274 1.1288562 1.0245222 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.1153107988 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.537207402 A.U. after 14 cycles Convg = 0.9963D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014148501 RMS 0.002025887 Step number 20 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 6.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00053 0.00288 0.01058 0.01589 0.01823 Eigenvalues --- 0.02521 0.03087 0.03532 0.03898 0.04074 Eigenvalues --- 0.04877 0.05415 0.06897 0.07708 0.07960 Eigenvalues --- 0.11272 0.14120 0.15897 0.15968 0.16012 Eigenvalues --- 0.16067 0.16335 0.16777 0.17720 0.21810 Eigenvalues --- 0.22699 0.24361 0.26076 0.26587 0.30703 Eigenvalues --- 0.33244 0.34324 0.34482 0.34683 0.35111 Eigenvalues --- 0.36385 0.37791 0.42378 0.43822 0.53424 Eigenvalues --- 0.59865 0.60753 0.61728 0.72513 0.74741 Eigenvalues --- 0.84731 0.96198 1.271321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.16521 -0.16521 Cosine: 0.990 > 0.970 Length: 1.047 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.08902594 RMS(Int)= 0.00718043 Iteration 2 RMS(Cart)= 0.00764702 RMS(Int)= 0.00004756 Iteration 3 RMS(Cart)= 0.00005213 RMS(Int)= 0.00002569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002569 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64307 -0.00292 0.00108 -0.00003 0.00105 2.64412 R2 2.43420 -0.00319 0.00070 0.00200 0.00270 2.43689 R3 2.62413 0.01415 -0.00387 -0.00125 -0.00512 2.61902 R4 2.74364 -0.00132 0.00054 -0.00249 -0.00195 2.74169 R5 2.76744 -0.00093 -0.00031 -0.00556 -0.00587 2.76157 R6 1.93109 -0.00029 0.00038 0.00209 0.00247 1.93357 R7 2.89663 -0.00006 0.00020 0.00015 0.00036 2.89699 R8 2.28791 0.00104 -0.00001 0.00003 0.00001 2.28792 R9 2.54686 0.00139 -0.00035 -0.00058 -0.00094 2.54593 R10 2.06231 0.00069 -0.00010 0.00233 0.00223 2.06454 R11 2.06519 0.00094 -0.00037 0.00086 0.00049 2.06568 R12 1.91815 -0.00143 0.00051 0.00276 0.00327 1.92142 R13 1.92009 -0.00037 0.00027 0.00258 0.00286 1.92294 R14 1.83756 0.00363 -0.00043 0.00122 0.00080 1.83836 R15 2.06542 0.00069 0.00054 0.00381 0.00435 2.06977 R16 2.06952 -0.00059 -0.00039 -0.00268 -0.00306 2.06646 R17 2.06459 0.00037 -0.00020 -0.00034 -0.00054 2.06406 A1 2.07677 -0.00026 -0.00231 -0.00795 -0.01028 2.06649 A2 1.99825 0.00034 0.00161 0.00587 0.00746 2.00571 A3 2.20812 -0.00008 0.00069 0.00199 0.00266 2.21078 A4 2.10399 0.00327 -0.00197 0.00110 -0.00093 2.10305 A5 2.03357 -0.00253 -0.00202 -0.00556 -0.00767 2.02590 A6 2.03979 -0.00088 0.00063 0.01202 0.01257 2.05236 A7 1.93097 0.00008 -0.00030 -0.00128 -0.00158 1.92939 A8 2.15905 -0.00189 0.00015 -0.00246 -0.00230 2.15674 A9 1.97773 -0.00035 0.00047 0.00199 0.00246 1.98019 A10 2.14629 0.00224 -0.00061 0.00044 -0.00017 2.14612 A11 2.04023 0.00172 0.00062 0.00555 0.00615 2.04638 A12 1.94312 -0.00028 0.00184 -0.00228 -0.00049 1.94263 A13 1.90127 0.00059 -0.00252 0.00123 -0.00129 1.89997 A14 1.85731 -0.00099 0.00146 0.00212 0.00354 1.86085 A15 1.85588 -0.00099 -0.00004 -0.00088 -0.00092 1.85496 A16 1.85578 -0.00026 -0.00156 -0.00690 -0.00845 1.84733 A17 1.96321 -0.00066 0.00027 -0.00509 -0.00486 1.95835 A18 2.00405 -0.00082 0.00082 -0.00060 0.00018 2.00423 A19 1.90123 0.00167 -0.00298 -0.01265 -0.01571 1.88552 A20 1.83993 0.00206 -0.00110 -0.00173 -0.00283 1.83710 A21 1.94175 0.00066 0.00196 0.00884 0.01081 1.95257 A22 1.92505 -0.00055 -0.00095 -0.00786 -0.00881 1.91624 A23 1.89004 0.00090 -0.00172 -0.00404 -0.00577 1.88426 A24 1.88560 -0.00005 -0.00136 -0.00624 -0.00758 1.87802 A25 1.91872 -0.00075 0.00108 0.00325 0.00433 1.92306 A26 1.90248 -0.00024 0.00101 0.00615 0.00713 1.90962 D1 2.63885 -0.00032 0.00042 0.03618 0.03662 2.67547 D2 -0.00991 0.00030 0.00801 0.01651 0.02453 0.01463 D3 -0.49369 -0.00043 0.00126 0.04662 0.04787 -0.44582 D4 3.14074 0.00019 0.00885 0.02696 0.03578 -3.10667 D5 3.06216 -0.00112 0.00412 0.00954 0.01362 3.07578 D6 -0.08969 -0.00100 0.00317 -0.00228 0.00092 -0.08877 D7 -2.93538 -0.00097 0.01540 0.04769 0.06302 -2.87235 D8 -0.74790 0.00009 0.01218 0.02531 0.03749 -0.71041 D9 0.21606 -0.00108 0.01632 0.05911 0.07544 0.29150 D10 2.40355 -0.00002 0.01311 0.03674 0.04990 2.45345 D11 -1.36859 0.00026 0.02144 0.01369 0.03511 -1.33347 D12 0.77063 0.00002 0.02543 0.01902 0.04444 0.81508 D13 2.81163 -0.00009 0.02307 0.01001 0.03307 2.84470 D14 1.27849 -0.00080 0.01319 0.02865 0.04184 1.32033 D15 -2.86548 -0.00104 0.01717 0.03398 0.05117 -2.81431 D16 -0.82449 -0.00115 0.01481 0.02497 0.03980 -0.78469 D17 0.84133 0.00105 0.03132 0.16700 0.19829 1.03962 D18 -1.25086 0.00105 0.03237 0.17428 0.20666 -1.04419 D19 2.95182 0.00112 0.03275 0.17386 0.20659 -3.12478 D20 -1.82590 0.00042 0.03926 0.15099 0.19025 -1.63565 D21 2.36510 0.00042 0.04031 0.15828 0.19862 2.56372 D22 0.28459 0.00049 0.04070 0.15785 0.19855 0.48314 D23 -2.89391 -0.00052 -0.01106 -0.04267 -0.05372 -2.94763 D24 1.20625 -0.00057 -0.01510 -0.04536 -0.06047 1.14578 D25 -0.76709 0.00060 -0.01396 -0.03809 -0.05205 -0.81914 D26 0.26394 -0.00089 -0.01190 -0.04067 -0.05255 0.21139 D27 -1.91908 -0.00094 -0.01594 -0.04335 -0.05931 -1.97840 D28 2.39076 0.00023 -0.01480 -0.03609 -0.05089 2.33987 D29 3.13655 -0.00016 0.00204 0.00019 0.00223 3.13879 D30 0.01108 -0.00048 0.00119 0.00221 0.00341 0.01449 Item Value Threshold Converged? Maximum Force 0.014149 0.002500 NO RMS Force 0.002026 0.001667 NO Maximum Displacement 0.296071 0.010000 NO RMS Displacement 0.089853 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.399211 0.000000 3 N 1.289549 2.310234 0.000000 4 C 3.276300 2.547900 4.225306 0.000000 5 C 2.474495 1.450841 3.597125 1.533019 0.000000 6 O 4.444764 3.667877 5.431646 1.210717 2.422546 7 N 1.385923 2.347907 2.391297 3.478842 2.775325 8 O 3.069199 2.747050 3.688238 1.347248 2.410282 9 C 2.427125 1.461362 2.660966 3.265967 2.490890 10 H 1.906836 3.184594 1.023199 4.923194 4.358245 11 H 2.710899 2.109574 3.980048 2.121729 1.092509 12 H 3.351172 2.079706 4.384107 2.117698 1.093109 13 H 2.004926 3.219893 2.558089 4.436694 3.788676 14 H 2.034908 2.541626 3.173682 3.617893 2.662586 15 H 4.006145 3.710153 4.556965 1.857763 3.224572 16 H 2.736969 2.127877 2.649111 3.349885 3.051987 17 H 2.706394 2.100859 2.616219 4.301609 3.346135 18 H 3.330757 2.076772 3.736188 3.284768 2.543301 6 7 8 9 10 6 O 0.000000 7 N 4.476975 0.000000 8 O 2.248540 3.445236 0.000000 9 C 4.319162 3.673370 3.254007 0.000000 10 H 6.102474 2.482741 4.311247 3.681295 0.000000 11 H 2.750965 2.465541 3.053186 3.403504 4.558191 12 H 2.639704 3.759574 3.174339 2.647092 5.227710 13 H 5.423505 1.016774 4.248923 4.421325 2.230006 14 H 4.471711 1.017579 3.941025 3.962635 3.342354 15 H 2.263386 4.269629 0.972817 4.122144 5.111030 16 H 4.412258 4.021882 2.928536 1.095276 3.631627 17 H 5.370690 4.007444 4.250887 1.093522 3.571169 18 H 4.120149 4.424213 3.581101 1.092251 4.751095 11 12 13 14 15 11 H 0.000000 12 H 1.743722 0.000000 13 H 3.438360 4.757680 0.000000 14 H 2.023049 3.495211 1.646161 0.000000 15 H 3.793662 3.880272 5.018728 4.760068 0.000000 16 H 4.023981 3.360057 4.699290 4.526454 3.682949 17 H 4.100461 3.455799 4.587409 4.278081 5.139381 18 H 3.522097 2.244642 5.268466 4.534534 4.347439 16 17 18 16 H 0.000000 17 H 1.766301 0.000000 18 H 1.793920 1.784036 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501169 -0.365518 -0.019901 2 7 0 -0.597928 0.551326 -0.568848 3 7 0 -2.395425 0.070599 0.800492 4 6 0 1.765065 -0.134791 0.092435 5 6 0 0.718959 0.120182 -0.998802 6 8 0 2.941710 -0.306686 -0.135152 7 7 0 -1.310145 -1.680556 -0.413561 8 8 0 1.245857 -0.171009 1.335088 9 6 0 -0.747836 1.938846 -0.135376 10 1 0 -3.026927 -0.685029 1.078279 11 1 0 0.662278 -0.792464 -1.596665 12 1 0 1.142826 0.882629 -1.657513 13 1 0 -2.115386 -2.265098 -0.204453 14 1 0 -1.078886 -1.802997 -1.396920 15 1 0 2.001868 -0.339696 1.923615 16 1 0 -0.632488 2.042356 0.948879 17 1 0 -1.744819 2.303214 -0.398151 18 1 0 0.005371 2.536745 -0.653265 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6586263 1.1363513 1.0242442 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4023026026 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.537643162 A.U. after 13 cycles Convg = 0.3427D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015946831 RMS 0.002330556 Step number 21 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 5.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00348 0.01057 0.01575 0.01665 Eigenvalues --- 0.02517 0.03074 0.03450 0.03972 0.04120 Eigenvalues --- 0.04779 0.05351 0.06837 0.07695 0.08013 Eigenvalues --- 0.11284 0.14090 0.15931 0.15956 0.15991 Eigenvalues --- 0.16073 0.16291 0.16681 0.17723 0.22066 Eigenvalues --- 0.23190 0.24499 0.25186 0.27344 0.31694 Eigenvalues --- 0.33362 0.34279 0.34407 0.34742 0.35247 Eigenvalues --- 0.36362 0.37363 0.42496 0.43719 0.52890 Eigenvalues --- 0.58457 0.60762 0.61519 0.72331 0.72774 Eigenvalues --- 0.82485 0.84840 0.979191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.12700 -0.12700 Cosine: 1.000 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.04206207 RMS(Int)= 0.00169087 Iteration 2 RMS(Cart)= 0.00174984 RMS(Int)= 0.00001633 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00001622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001622 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64412 -0.00205 0.00013 -0.00359 -0.00346 2.64067 R2 2.43689 -0.00424 0.00034 -0.00214 -0.00180 2.43510 R3 2.61902 0.01595 -0.00065 0.01829 0.01764 2.63666 R4 2.74169 -0.00186 -0.00025 -0.00666 -0.00691 2.73478 R5 2.76157 -0.00027 -0.00074 -0.00426 -0.00500 2.75657 R6 1.93357 -0.00109 0.00031 0.00068 0.00099 1.93456 R7 2.89699 -0.00033 0.00005 0.00013 0.00018 2.89717 R8 2.28792 0.00106 0.00000 0.00020 0.00020 2.28812 R9 2.54593 0.00153 -0.00012 0.00058 0.00046 2.54639 R10 2.06454 0.00022 0.00028 0.00264 0.00292 2.06746 R11 2.06568 0.00104 0.00006 0.00233 0.00239 2.06807 R12 1.92142 -0.00238 0.00042 0.00032 0.00074 1.92216 R13 1.92294 -0.00147 0.00036 0.00134 0.00170 1.92465 R14 1.83836 0.00331 0.00010 0.00419 0.00429 1.84265 R15 2.06977 0.00048 0.00055 0.00266 0.00321 2.07298 R16 2.06646 -0.00088 -0.00039 -0.00315 -0.00354 2.06292 R17 2.06406 0.00101 -0.00007 0.00189 0.00182 2.06588 A1 2.06649 0.00171 -0.00131 0.00788 0.00657 2.07306 A2 2.00571 0.00025 0.00095 -0.00320 -0.00226 2.00345 A3 2.21078 -0.00195 0.00034 -0.00479 -0.00446 2.20632 A4 2.10305 0.00391 -0.00012 0.00300 0.00285 2.10590 A5 2.02590 -0.00035 -0.00097 -0.00009 -0.00109 2.02482 A6 2.05236 -0.00383 0.00160 -0.00795 -0.00636 2.04600 A7 1.92939 0.00015 -0.00020 -0.00130 -0.00150 1.92789 A8 2.15674 -0.00178 -0.00029 -0.00546 -0.00575 2.15099 A9 1.98019 -0.00071 0.00031 0.00011 0.00042 1.98061 A10 2.14612 0.00250 -0.00002 0.00524 0.00521 2.15133 A11 2.04638 0.00130 0.00078 0.00878 0.00954 2.05592 A12 1.94263 0.00040 -0.00006 -0.00348 -0.00353 1.93910 A13 1.89997 0.00036 -0.00016 0.00498 0.00479 1.90477 A14 1.86085 -0.00131 0.00045 -0.00390 -0.00345 1.85740 A15 1.85496 -0.00078 -0.00012 -0.00247 -0.00264 1.85232 A16 1.84733 -0.00017 -0.00107 -0.00534 -0.00642 1.84091 A17 1.95835 -0.00069 -0.00062 -0.00668 -0.00733 1.95102 A18 2.00423 -0.00083 0.00002 -0.00745 -0.00746 1.99677 A19 1.88552 0.00236 -0.00200 0.00440 0.00234 1.88786 A20 1.83710 0.00255 -0.00036 0.00542 0.00506 1.84216 A21 1.95257 0.00029 0.00137 0.00244 0.00381 1.95638 A22 1.91624 -0.00070 -0.00112 -0.00744 -0.00855 1.90769 A23 1.88426 0.00157 -0.00073 0.00558 0.00484 1.88911 A24 1.87802 0.00042 -0.00096 0.00082 -0.00014 1.87788 A25 1.92306 -0.00117 0.00055 -0.00412 -0.00358 1.91948 A26 1.90962 -0.00045 0.00091 0.00264 0.00356 1.91318 D1 2.67547 -0.00119 0.00465 -0.01511 -0.01048 2.66499 D2 0.01463 0.00051 0.00312 -0.00178 0.00135 0.01597 D3 -0.44582 -0.00140 0.00608 -0.01000 -0.00393 -0.44975 D4 -3.10667 0.00031 0.00454 0.00333 0.00790 -3.09877 D5 3.07578 -0.00125 0.00173 -0.02153 -0.01980 3.05598 D6 -0.08877 -0.00098 0.00012 -0.02726 -0.02715 -0.11591 D7 -2.87235 -0.00167 0.00800 -0.00481 0.00318 -2.86918 D8 -0.71041 0.00031 0.00476 -0.01034 -0.00555 -0.71595 D9 0.29150 -0.00195 0.00958 0.00062 0.01016 0.30167 D10 2.45345 0.00003 0.00634 -0.00491 0.00144 2.45489 D11 -1.33347 0.00017 0.00446 0.00067 0.00515 -1.32832 D12 0.81508 -0.00025 0.00564 -0.00070 0.00494 0.82002 D13 2.84470 -0.00000 0.00420 -0.00620 -0.00202 2.84268 D14 1.32033 -0.00059 0.00531 -0.01071 -0.00537 1.31496 D15 -2.81431 -0.00101 0.00650 -0.01208 -0.00558 -2.81989 D16 -0.78469 -0.00077 0.00505 -0.01758 -0.01254 -0.79723 D17 1.03962 0.00093 0.02518 0.06898 0.09417 1.13379 D18 -1.04419 0.00069 0.02625 0.07134 0.09760 -0.94660 D19 -3.12478 0.00070 0.02624 0.06910 0.09535 -3.02943 D20 -1.63565 0.00041 0.02416 0.07887 0.10301 -1.53264 D21 2.56372 0.00016 0.02522 0.08122 0.10643 2.67016 D22 0.48314 0.00018 0.02522 0.07898 0.10419 0.58733 D23 -2.94763 -0.00017 -0.00682 -0.04383 -0.05065 -2.99827 D24 1.14578 -0.00056 -0.00768 -0.04231 -0.04997 1.09581 D25 -0.81914 0.00055 -0.00661 -0.03344 -0.04005 -0.85919 D26 0.21139 -0.00088 -0.00667 -0.03760 -0.04428 0.16711 D27 -1.97840 -0.00127 -0.00753 -0.03607 -0.04360 -2.02200 D28 2.33987 -0.00016 -0.00646 -0.02720 -0.03368 2.30619 D29 3.13879 -0.00004 0.00028 -0.01049 -0.01022 3.12856 D30 0.01449 -0.00070 0.00043 -0.00418 -0.00373 0.01076 Item Value Threshold Converged? Maximum Force 0.015947 0.002500 NO RMS Force 0.002331 0.001667 NO Maximum Displacement 0.147806 0.010000 NO RMS Displacement 0.042080 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.397381 0.000000 3 N 1.288599 2.312331 0.000000 4 C 3.281027 2.552258 4.228678 0.000000 5 C 2.471733 1.447186 3.594155 1.533114 0.000000 6 O 4.438662 3.671169 5.430357 1.210822 2.419037 7 N 1.395258 2.352524 2.396191 3.483819 2.777485 8 O 3.093508 2.753225 3.703449 1.347494 2.410893 9 C 2.422501 1.458715 2.663750 3.261511 2.480697 10 H 1.905448 3.184255 1.023723 4.932495 4.355556 11 H 2.708108 2.105088 3.976754 2.120311 1.094055 12 H 3.351425 2.080938 4.386983 2.116685 1.094374 13 H 2.008674 3.220690 2.556707 4.443130 3.790420 14 H 2.039218 2.542390 3.175657 3.624357 2.666650 15 H 4.026540 3.720848 4.571178 1.863042 3.229335 16 H 2.775021 2.129516 2.728058 3.283633 3.001231 17 H 2.653846 2.091005 2.536892 4.291982 3.352391 18 H 3.327549 2.078731 3.736260 3.348709 2.564322 6 7 8 9 10 6 O 0.000000 7 N 4.455141 0.000000 8 O 2.252016 3.486652 0.000000 9 C 4.330807 3.676520 3.229539 0.000000 10 H 6.101236 2.482990 4.346027 3.683418 0.000000 11 H 2.726819 2.463317 3.069348 3.395391 4.552586 12 H 2.644762 3.762396 3.164198 2.644739 5.228338 13 H 5.402675 1.017164 4.293792 4.420594 2.222616 14 H 4.448097 1.018480 3.981446 3.961914 3.337016 15 H 2.274164 4.298884 0.975089 4.112062 5.142970 16 H 4.356350 4.052716 2.848386 1.096973 3.716303 17 H 5.384705 3.977829 4.194666 1.091649 3.489281 18 H 4.209651 4.430216 3.626241 1.093216 4.748279 11 12 13 14 15 11 H 0.000000 12 H 1.741718 0.000000 13 H 3.438373 4.759791 0.000000 14 H 2.023967 3.496569 1.648605 0.000000 15 H 3.806335 3.878774 5.052030 4.790529 0.000000 16 H 3.988001 3.302391 4.741747 4.543599 3.613351 17 H 4.110049 3.497754 4.542506 4.267401 5.093896 18 H 3.528748 2.261730 5.265052 4.525511 4.417646 16 17 18 16 H 0.000000 17 H 1.766070 0.000000 18 H 1.793857 1.785537 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503767 -0.366221 -0.011316 2 7 0 -0.602348 0.535169 -0.583690 3 7 0 -2.397320 0.081992 0.801798 4 6 0 1.766795 -0.127439 0.096111 5 6 0 0.714956 0.100173 -0.995799 6 8 0 2.932950 -0.350165 -0.141726 7 7 0 -1.306680 -1.699471 -0.372351 8 8 0 1.262311 -0.084481 1.344866 9 6 0 -0.749112 1.929479 -0.180935 10 1 0 -3.036236 -0.667891 1.080136 11 1 0 0.660889 -0.828553 -1.571561 12 1 0 1.140696 0.842380 -1.678095 13 1 0 -2.115370 -2.274563 -0.148942 14 1 0 -1.078741 -1.840099 -1.354985 15 1 0 2.017721 -0.253248 1.937885 16 1 0 -0.536820 2.075445 0.885356 17 1 0 -1.777090 2.250425 -0.359680 18 1 0 -0.065933 2.533494 -0.783889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6507394 1.1351153 1.0234299 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.1705124541 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.538388664 A.U. after 12 cycles Convg = 0.6322D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009746663 RMS 0.001580788 Step number 22 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 2.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00072 0.00399 0.00983 0.01315 0.01602 Eigenvalues --- 0.02380 0.03036 0.03304 0.03772 0.04004 Eigenvalues --- 0.04805 0.05272 0.06894 0.07724 0.08031 Eigenvalues --- 0.11168 0.14527 0.15706 0.15965 0.16000 Eigenvalues --- 0.16073 0.16279 0.16527 0.17579 0.21816 Eigenvalues --- 0.22458 0.24496 0.24737 0.26748 0.31230 Eigenvalues --- 0.33321 0.34232 0.34527 0.34710 0.35155 Eigenvalues --- 0.36366 0.38054 0.41887 0.44558 0.52046 Eigenvalues --- 0.54595 0.60763 0.60992 0.62612 0.72705 Eigenvalues --- 0.75600 0.84809 0.975651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.494 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.41085 -2.24913 0.83828 Cosine: 0.970 > 0.840 Length: 0.947 GDIIS step was calculated using 3 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.06135574 RMS(Int)= 0.00215416 Iteration 2 RMS(Cart)= 0.00238044 RMS(Int)= 0.00025764 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00025763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025763 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64067 -0.00094 -0.00576 0.00128 -0.00448 2.63619 R2 2.43510 -0.00375 -0.00479 -0.00269 -0.00749 2.42761 R3 2.63666 0.00975 0.02918 -0.00354 0.02564 2.66229 R4 2.73478 0.00007 -0.00811 0.00700 -0.00112 2.73367 R5 2.75657 0.00144 -0.00214 0.00692 0.00478 2.76135 R6 1.93456 -0.00154 -0.00067 -0.00194 -0.00261 1.93195 R7 2.89717 -0.00046 -0.00005 0.00025 0.00021 2.89737 R8 2.28812 0.00040 0.00027 -0.00083 -0.00057 2.28756 R9 2.54639 0.00096 0.00144 -0.00096 0.00048 2.54687 R10 2.06746 -0.00077 0.00225 -0.00295 -0.00070 2.06677 R11 2.06807 0.00054 0.00296 -0.00091 0.00205 2.07011 R12 1.92216 -0.00259 -0.00170 -0.00358 -0.00528 1.91688 R13 1.92465 -0.00203 0.00001 -0.00324 -0.00323 1.92142 R14 1.84265 0.00114 0.00539 -0.00169 0.00370 1.84635 R15 2.07298 -0.00010 0.00088 -0.00003 0.00085 2.07383 R16 2.06292 -0.00024 -0.00243 0.00024 -0.00219 2.06073 R17 2.06588 0.00062 0.00302 -0.00095 0.00207 2.06795 A1 2.07306 0.00132 0.01788 -0.00058 0.01732 2.09038 A2 2.00345 0.00011 -0.00944 -0.00340 -0.01282 1.99063 A3 2.20632 -0.00142 -0.00852 0.00411 -0.00438 2.20194 A4 2.10590 0.00261 0.00481 -0.01064 -0.00710 2.09881 A5 2.02482 0.00041 0.00490 -0.00807 -0.00443 2.02038 A6 2.04600 -0.00326 -0.01952 -0.00728 -0.02769 2.01830 A7 1.92789 0.00047 -0.00079 0.00361 0.00282 1.93071 A8 2.15099 -0.00069 -0.00619 0.00117 -0.00504 2.14594 A9 1.98061 -0.00069 -0.00147 0.00062 -0.00087 1.97973 A10 2.15133 0.00140 0.00750 -0.00137 0.00610 2.15743 A11 2.05592 -0.00003 0.00831 0.00118 0.00948 2.06540 A12 1.93910 0.00137 -0.00457 0.01611 0.01163 1.95073 A13 1.90477 -0.00009 0.00784 -0.01182 -0.00399 1.90078 A14 1.85740 -0.00139 -0.00784 -0.00713 -0.01498 1.84242 A15 1.85232 0.00011 -0.00294 0.00338 0.00037 1.85269 A16 1.84091 -0.00003 -0.00198 -0.00251 -0.00451 1.83639 A17 1.95102 -0.00028 -0.00627 0.00693 0.00070 1.95171 A18 1.99677 -0.00041 -0.01067 0.00577 -0.00487 1.99190 A19 1.88786 0.00177 0.01647 0.00911 0.02563 1.91349 A20 1.84216 0.00180 0.00951 0.00229 0.01180 1.85396 A21 1.95638 0.00011 -0.00369 0.00572 0.00201 1.95839 A22 1.90769 0.00021 -0.00468 0.00467 -0.00001 1.90767 A23 1.88911 0.00074 0.01167 -0.00677 0.00493 1.89403 A24 1.87788 0.00026 0.00616 -0.00062 0.00549 1.88337 A25 1.91948 -0.00082 -0.00869 -0.00234 -0.01101 1.90847 A26 1.91318 -0.00052 -0.00096 -0.00061 -0.00153 1.91164 D1 2.66499 -0.00114 -0.04548 -0.04430 -0.09007 2.57492 D2 0.01597 0.00034 -0.01867 0.01357 -0.00483 0.01115 D3 -0.44975 -0.00141 -0.04567 -0.04896 -0.09490 -0.54465 D4 -3.09877 0.00007 -0.01885 0.00891 -0.00965 -3.10842 D5 3.05598 -0.00067 -0.03936 0.00147 -0.03788 3.01810 D6 -0.11591 -0.00033 -0.03907 0.00659 -0.03250 -0.14841 D7 -2.86918 -0.00163 -0.04835 -0.00084 -0.04915 -2.91832 D8 -0.71595 0.00021 -0.03925 0.02149 -0.01776 -0.73371 D9 0.30167 -0.00198 -0.04890 -0.00582 -0.05471 0.24695 D10 2.45489 -0.00014 -0.03980 0.01651 -0.02333 2.43156 D11 -1.32832 0.00022 -0.02217 0.07970 0.05732 -1.27100 D12 0.82002 -0.00052 -0.03029 0.08495 0.05450 0.87451 D13 2.84268 0.00018 -0.03057 0.08406 0.05326 2.89594 D14 1.31496 -0.00026 -0.04266 0.02093 -0.02154 1.29342 D15 -2.81989 -0.00100 -0.05077 0.02617 -0.02436 -2.84425 D16 -0.79723 -0.00031 -0.05105 0.02529 -0.02559 -0.82282 D17 1.13379 0.00078 -0.03337 0.08610 0.05294 1.18674 D18 -0.94660 0.00025 -0.03555 0.08020 0.04481 -0.90179 D19 -3.02943 0.00032 -0.03865 0.08222 0.04377 -2.98566 D20 -1.53264 0.00055 -0.01416 0.14289 0.12856 -1.40408 D21 2.67016 0.00001 -0.01634 0.13699 0.12042 2.79058 D22 0.58733 0.00008 -0.01944 0.13901 0.11938 0.70671 D23 -2.99827 0.00044 -0.02643 -0.04831 -0.07478 -3.07306 D24 1.09581 -0.00020 -0.01981 -0.06481 -0.08456 1.01125 D25 -0.85919 0.00038 -0.01287 -0.06037 -0.07327 -0.93246 D26 0.16711 -0.00062 -0.01842 -0.06728 -0.08573 0.08138 D27 -2.02200 -0.00127 -0.01180 -0.08378 -0.09550 -2.11750 D28 2.30619 -0.00068 -0.00486 -0.07934 -0.08422 2.22197 D29 3.12856 0.00029 -0.01630 0.00958 -0.00671 3.12185 D30 0.01076 -0.00075 -0.00812 -0.00943 -0.01756 -0.00680 Item Value Threshold Converged? Maximum Force 0.009747 0.002500 NO RMS Force 0.001581 0.001667 YES Maximum Displacement 0.196483 0.010000 NO RMS Displacement 0.061452 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.395011 0.000000 3 N 1.284636 2.318610 0.000000 4 C 3.254396 2.559116 4.165057 0.000000 5 C 2.464164 1.446595 3.575327 1.533224 0.000000 6 O 4.398139 3.676745 5.357291 1.210522 2.415639 7 N 1.408826 2.352234 2.402273 3.490593 2.783192 8 O 3.081785 2.757944 3.624157 1.347746 2.410504 9 C 2.419312 1.461244 2.675492 3.234267 2.461150 10 H 1.902777 3.185066 1.022342 4.879072 4.340126 11 H 2.727980 2.112409 3.988147 2.108721 1.093687 12 H 3.349734 2.078370 4.381001 2.117839 1.095457 13 H 2.018986 3.223808 2.557363 4.417072 3.792942 14 H 2.046874 2.540616 3.172636 3.695619 2.718520 15 H 4.002509 3.730188 4.472622 1.872662 3.236179 16 H 2.795702 2.133487 2.781205 3.172611 2.924605 17 H 2.632256 2.092324 2.517492 4.261207 3.357361 18 H 3.326202 2.085329 3.745736 3.391039 2.578277 6 7 8 9 10 6 O 0.000000 7 N 4.424405 0.000000 8 O 2.255667 3.554941 0.000000 9 C 4.325015 3.681523 3.155916 0.000000 10 H 6.028099 2.487386 4.298867 3.690883 0.000000 11 H 2.679840 2.484389 3.094453 3.390937 4.566846 12 H 2.664090 3.768455 3.138308 2.622207 5.223287 13 H 5.336701 1.014368 4.314665 4.428684 2.219132 14 H 4.490525 1.016773 4.096456 3.960154 3.323726 15 H 2.291908 4.348169 0.977047 4.054089 5.069221 16 H 4.259263 4.078657 2.693532 1.097423 3.776867 17 H 5.380417 3.970647 4.089726 1.090490 3.459571 18 H 4.286259 4.435217 3.617255 1.094314 4.750791 11 12 13 14 15 11 H 0.000000 12 H 1.739293 0.000000 13 H 3.468262 4.773274 0.000000 14 H 2.110614 3.541036 1.660094 0.000000 15 H 3.826122 3.869978 5.044630 4.899255 0.000000 16 H 3.934602 3.206849 4.768864 4.558156 3.469801 17 H 4.141819 3.523291 4.542014 4.258186 4.995173 18 H 3.536166 2.262967 5.272690 4.520934 4.436283 16 17 18 16 H 0.000000 17 H 1.769043 0.000000 18 H 1.788174 1.784523 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494877 -0.357947 0.010136 2 7 0 -0.613053 0.507304 -0.637768 3 7 0 -2.338763 0.109110 0.858667 4 6 0 1.750393 -0.133780 0.105339 5 6 0 0.711399 0.056840 -1.005935 6 8 0 2.900734 -0.440153 -0.114240 7 7 0 -1.330696 -1.712820 -0.339368 8 8 0 1.252507 0.057529 1.343050 9 6 0 -0.721913 1.917360 -0.270175 10 1 0 -2.988541 -0.620693 1.159263 11 1 0 0.681027 -0.894011 -1.545483 12 1 0 1.146957 0.773552 -1.710661 13 1 0 -2.107316 -2.281575 -0.019491 14 1 0 -1.177977 -1.870379 -1.332182 15 1 0 1.990171 -0.106475 1.962386 16 1 0 -0.401733 2.102567 0.763033 17 1 0 -1.761350 2.234344 -0.361062 18 1 0 -0.099611 2.503673 -0.953184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6045117 1.1487880 1.0392230 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.6823349712 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539199685 A.U. after 13 cycles Convg = 0.4478D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001827692 RMS 0.000462119 Step number 23 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.67D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00081 0.00423 0.00974 0.01164 0.01701 Eigenvalues --- 0.02274 0.03073 0.03231 0.03571 0.03994 Eigenvalues --- 0.04747 0.05157 0.06855 0.07684 0.08019 Eigenvalues --- 0.11326 0.14419 0.15789 0.15975 0.16034 Eigenvalues --- 0.16076 0.16470 0.16503 0.17503 0.21887 Eigenvalues --- 0.22419 0.24400 0.24658 0.26758 0.31409 Eigenvalues --- 0.33084 0.34237 0.34492 0.34722 0.35139 Eigenvalues --- 0.36352 0.37794 0.42334 0.44172 0.53187 Eigenvalues --- 0.56636 0.60586 0.60763 0.62025 0.72743 Eigenvalues --- 0.75108 0.84796 0.975991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.05901 0.26496 -0.36199 0.03801 Cosine: 0.829 > 0.500 Length: 1.110 GDIIS step was calculated using 4 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.03278394 RMS(Int)= 0.00044829 Iteration 2 RMS(Cart)= 0.00052264 RMS(Int)= 0.00006765 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006765 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63619 0.00108 -0.00142 0.00067 -0.00075 2.63544 R2 2.42761 -0.00099 -0.00113 -0.00204 -0.00316 2.42445 R3 2.66229 0.00044 0.00742 0.00359 0.01101 2.67331 R4 2.73367 0.00183 -0.00223 0.00442 0.00219 2.73585 R5 2.76135 0.00100 -0.00112 0.00281 0.00169 2.76304 R6 1.93195 -0.00060 0.00007 -0.00116 -0.00108 1.93086 R7 2.89737 -0.00018 0.00006 -0.00025 -0.00020 2.89718 R8 2.28756 0.00014 0.00003 -0.00029 -0.00026 2.28730 R9 2.54687 0.00046 0.00021 0.00129 0.00151 2.54838 R10 2.06677 -0.00038 0.00082 -0.00173 -0.00091 2.06586 R11 2.07011 0.00006 0.00088 0.00080 0.00168 2.07179 R12 1.91688 -0.00074 -0.00020 -0.00161 -0.00180 1.91508 R13 1.92142 -0.00088 0.00025 -0.00153 -0.00127 1.92015 R14 1.84635 -0.00082 0.00158 -0.00056 0.00102 1.84737 R15 2.07383 -0.00041 0.00092 -0.00146 -0.00054 2.07329 R16 2.06073 0.00000 -0.00116 0.00037 -0.00079 2.05994 R17 2.06795 0.00020 0.00073 0.00046 0.00120 2.06915 A1 2.09038 0.00001 0.00354 -0.00004 0.00350 2.09389 A2 1.99063 -0.00048 -0.00177 -0.00294 -0.00471 1.98591 A3 2.20194 0.00048 -0.00180 0.00308 0.00128 2.20322 A4 2.09881 -0.00043 0.00054 0.00644 0.00664 2.10545 A5 2.02038 0.00015 -0.00032 0.00637 0.00572 2.02610 A6 2.01830 0.00046 -0.00417 0.00670 0.00225 2.02055 A7 1.93071 0.00036 -0.00026 0.00311 0.00285 1.93355 A8 2.14594 0.00003 -0.00207 0.00079 -0.00129 2.14465 A9 1.97973 0.00023 -0.00001 0.00023 0.00021 1.97994 A10 2.15743 -0.00025 0.00206 -0.00090 0.00115 2.15858 A11 2.06540 0.00014 0.00342 -0.00331 0.00008 2.06548 A12 1.95073 -0.00023 -0.00044 -0.00223 -0.00267 1.94806 A13 1.90078 -0.00009 0.00137 0.00300 0.00435 1.90512 A14 1.84242 -0.00024 -0.00214 -0.00524 -0.00740 1.83502 A15 1.85269 0.00008 -0.00080 0.00235 0.00151 1.85420 A16 1.83639 0.00040 -0.00203 0.00678 0.00474 1.84114 A17 1.95171 0.00032 -0.00215 0.00102 -0.00112 1.95060 A18 1.99190 -0.00016 -0.00271 -0.00259 -0.00529 1.98661 A19 1.91349 0.00032 0.00287 0.00368 0.00657 1.92006 A20 1.85396 0.00002 0.00244 0.00064 0.00308 1.85704 A21 1.95839 0.00017 0.00094 0.00066 0.00161 1.95999 A22 1.90767 -0.00017 -0.00244 0.00100 -0.00143 1.90624 A23 1.89403 -0.00039 0.00208 -0.00348 -0.00140 1.89263 A24 1.88337 0.00011 0.00057 0.00148 0.00205 1.88542 A25 1.90847 0.00030 -0.00197 0.00176 -0.00021 1.90825 A26 1.91164 -0.00002 0.00079 -0.00144 -0.00065 1.91099 D1 2.57492 0.00023 -0.01010 0.02106 0.01091 2.58583 D2 0.01115 -0.00024 -0.00078 -0.01612 -0.01687 -0.00572 D3 -0.54465 0.00001 -0.00869 0.01625 0.00752 -0.53713 D4 -3.10842 -0.00046 0.00063 -0.02093 -0.02026 -3.12868 D5 3.01810 0.00007 -0.00917 0.00158 -0.00759 3.01051 D6 -0.14841 0.00030 -0.01075 0.00693 -0.00382 -0.15223 D7 -2.91832 -0.00078 -0.00427 -0.03434 -0.03860 -2.95692 D8 -0.73371 -0.00022 -0.00427 -0.03058 -0.03485 -0.76857 D9 0.24695 -0.00101 -0.00280 -0.03946 -0.04226 0.20469 D10 2.43156 -0.00044 -0.00281 -0.03570 -0.03852 2.39304 D11 -1.27100 -0.00006 0.00372 -0.03634 -0.03266 -1.30366 D12 0.87451 -0.00049 0.00313 -0.04844 -0.04533 0.82918 D13 2.89594 -0.00020 0.00123 -0.03961 -0.03842 2.85752 D14 1.29342 0.00031 -0.00460 0.00069 -0.00387 1.28955 D15 -2.84425 -0.00012 -0.00519 -0.01140 -0.01655 -2.86080 D16 -0.82282 0.00018 -0.00709 -0.00257 -0.00964 -0.83246 D17 1.18674 0.00026 0.02610 0.03930 0.06544 1.25218 D18 -0.90179 0.00013 0.02641 0.03635 0.06281 -0.83898 D19 -2.98566 0.00048 0.02562 0.03957 0.06524 -2.92041 D20 -1.40408 0.00010 0.03373 0.00394 0.03762 -1.36646 D21 2.79058 -0.00003 0.03404 0.00100 0.03498 2.82557 D22 0.70671 0.00032 0.03325 0.00421 0.03742 0.74413 D23 -3.07306 -0.00002 -0.01878 -0.00033 -0.01911 -3.09217 D24 1.01125 0.00040 -0.01888 0.00968 -0.00920 1.00205 D25 -0.93246 0.00002 -0.01532 0.00331 -0.01202 -0.94448 D26 0.08138 -0.00053 -0.01741 -0.01076 -0.02817 0.05320 D27 -2.11750 -0.00011 -0.01751 -0.00076 -0.01826 -2.13576 D28 2.22197 -0.00049 -0.01395 -0.00713 -0.02108 2.20090 D29 3.12185 0.00025 -0.00379 0.00362 -0.00017 3.12168 D30 -0.00680 -0.00027 -0.00237 -0.00691 -0.00929 -0.01609 Item Value Threshold Converged? Maximum Force 0.001828 0.002500 YES RMS Force 0.000462 0.001667 YES Maximum Displacement 0.094909 0.010000 NO RMS Displacement 0.032754 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.394613 0.000000 3 N 1.282962 2.319180 0.000000 4 C 3.276598 2.560070 4.189169 0.000000 5 C 2.469515 1.447752 3.581898 1.533120 0.000000 6 O 4.413045 3.677543 5.377060 1.210386 2.414598 7 N 1.414654 2.353193 2.406836 3.521378 2.786001 8 O 3.127654 2.757993 3.670565 1.348543 2.411229 9 C 2.424077 1.462140 2.686083 3.235958 2.464628 10 H 1.902722 3.185364 1.021769 4.912634 4.347777 11 H 2.717422 2.111192 3.976860 2.102611 1.093206 12 H 3.352509 2.083173 4.389834 2.119540 1.096344 13 H 2.022683 3.226693 2.558397 4.437278 3.793621 14 H 2.048160 2.547031 3.165218 3.744352 2.737977 15 H 4.045971 3.731198 4.519194 1.875820 3.238601 16 H 2.830423 2.135172 2.839826 3.154053 2.912465 17 H 2.613595 2.091764 2.490237 4.257630 3.363749 18 H 3.324358 2.085560 3.748895 3.418407 2.594120 6 7 8 9 10 6 O 0.000000 7 N 4.440925 0.000000 8 O 2.256954 3.627701 0.000000 9 C 4.333234 3.688081 3.139746 0.000000 10 H 6.055250 2.493742 4.367300 3.699554 0.000000 11 H 2.668438 2.462950 3.096591 3.393989 4.553596 12 H 2.668482 3.760525 3.133638 2.634334 5.228907 13 H 5.342124 1.013414 4.377029 4.437153 2.221913 14 H 4.528311 1.016098 4.176279 3.961606 3.312175 15 H 2.296852 4.419996 0.977586 4.042598 5.140667 16 H 4.244620 4.113125 2.658870 1.097139 3.838755 17 H 5.385059 3.959139 4.061591 1.090073 3.428817 18 H 4.325372 4.432686 3.623145 1.094946 4.749129 11 12 13 14 15 11 H 0.000000 12 H 1.742766 0.000000 13 H 3.447387 4.766821 0.000000 14 H 2.122842 3.538938 1.662592 0.000000 15 H 3.827358 3.869387 5.105901 4.981568 0.000000 16 H 3.923083 3.196828 4.806828 4.582844 3.439001 17 H 4.149108 3.546641 4.532536 4.244650 4.969002 18 H 3.550058 2.287407 5.271097 4.508542 4.451338 16 17 18 16 H 0.000000 17 H 1.769795 0.000000 18 H 1.788323 1.784291 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508841 -0.351140 0.030416 2 7 0 -0.610035 0.478591 -0.639391 3 7 0 -2.350894 0.151529 0.857618 4 6 0 1.760014 -0.139025 0.105846 5 6 0 0.707657 -0.000316 -1.000392 6 8 0 2.899955 -0.483276 -0.111088 7 7 0 -1.361030 -1.722808 -0.282509 8 8 0 1.288535 0.154607 1.334689 9 6 0 -0.707493 1.906450 -0.340101 10 1 0 -3.017416 -0.556385 1.171653 11 1 0 0.662418 -0.983455 -1.476302 12 1 0 1.140246 0.669563 -1.752788 13 1 0 -2.128803 -2.275820 0.080411 14 1 0 -1.238472 -1.906642 -1.274296 15 1 0 2.030803 0.015856 1.955545 16 1 0 -0.339665 2.147153 0.665125 17 1 0 -1.751162 2.215299 -0.400337 18 1 0 -0.120186 2.456796 -1.082459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6044087 1.1389163 1.0289068 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.7793879660 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539344636 A.U. after 13 cycles Convg = 0.3380D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002781788 RMS 0.000453063 Step number 24 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00467 0.00856 0.01065 0.01685 Eigenvalues --- 0.02147 0.03075 0.03154 0.03497 0.03999 Eigenvalues --- 0.04803 0.05285 0.06784 0.07698 0.08010 Eigenvalues --- 0.11490 0.14396 0.15878 0.15983 0.16046 Eigenvalues --- 0.16083 0.16498 0.16624 0.17581 0.22316 Eigenvalues --- 0.22545 0.24493 0.24989 0.26919 0.31453 Eigenvalues --- 0.33133 0.34341 0.34457 0.34726 0.35137 Eigenvalues --- 0.36336 0.37976 0.42492 0.44825 0.53707 Eigenvalues --- 0.58608 0.60762 0.61585 0.66002 0.72945 Eigenvalues --- 0.75469 0.84748 0.976471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.25438 -0.02082 -0.59312 0.60756 -0.24799 Cosine: 0.951 > 0.670 Length: 1.112 GDIIS step was calculated using 5 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.03947009 RMS(Int)= 0.00126473 Iteration 2 RMS(Cart)= 0.00133415 RMS(Int)= 0.00001963 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00001960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001960 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63544 0.00034 0.00027 0.00159 0.00186 2.63729 R2 2.42445 0.00050 -0.00124 0.00037 -0.00087 2.42358 R3 2.67331 -0.00278 0.00118 -0.00247 -0.00130 2.67201 R4 2.73585 0.00030 0.00230 0.00027 0.00256 2.73842 R5 2.76304 -0.00005 0.00189 -0.00105 0.00084 2.76388 R6 1.93086 -0.00031 -0.00063 -0.00019 -0.00082 1.93004 R7 2.89718 -0.00010 0.00002 0.00022 0.00024 2.89742 R8 2.28730 0.00010 -0.00026 0.00054 0.00027 2.28757 R9 2.54838 -0.00011 0.00010 0.00059 0.00068 2.54906 R10 2.06586 -0.00037 -0.00089 -0.00053 -0.00142 2.06444 R11 2.07179 -0.00044 0.00017 -0.00119 -0.00102 2.07077 R12 1.91508 0.00002 -0.00115 0.00037 -0.00077 1.91430 R13 1.92015 -0.00032 -0.00098 -0.00009 -0.00107 1.91908 R14 1.84737 -0.00137 -0.00022 -0.00119 -0.00142 1.84595 R15 2.07329 -0.00025 -0.00001 -0.00010 -0.00011 2.07318 R16 2.05994 0.00007 -0.00020 -0.00105 -0.00125 2.05869 R17 2.06915 0.00003 -0.00000 0.00105 0.00105 2.07020 A1 2.09389 -0.00025 0.00003 -0.00017 -0.00015 2.09373 A2 1.98591 0.00002 -0.00153 -0.00058 -0.00213 1.98379 A3 2.20322 0.00024 0.00156 0.00080 0.00235 2.20557 A4 2.10545 -0.00078 -0.00123 -0.00325 -0.00447 2.10098 A5 2.02610 0.00038 -0.00109 0.00145 0.00034 2.02644 A6 2.02055 0.00045 -0.00049 -0.00154 -0.00208 2.01848 A7 1.93355 -0.00001 0.00153 -0.00087 0.00066 1.93421 A8 2.14465 0.00028 -0.00001 -0.00022 -0.00026 2.14439 A9 1.97994 0.00031 0.00031 0.00118 0.00146 1.98140 A10 2.15858 -0.00060 -0.00020 -0.00096 -0.00119 2.15739 A11 2.06548 -0.00019 0.00033 0.00133 0.00166 2.06714 A12 1.94806 -0.00013 0.00318 -0.00263 0.00054 1.94859 A13 1.90512 -0.00037 -0.00187 -0.00507 -0.00693 1.89820 A14 1.83502 0.00020 -0.00326 0.00365 0.00038 1.83540 A15 1.85420 0.00028 0.00119 -0.00001 0.00121 1.85541 A16 1.84114 0.00030 0.00037 0.00337 0.00374 1.84488 A17 1.95060 0.00021 0.00131 0.00072 0.00200 1.95260 A18 1.98661 0.00026 0.00024 -0.00059 -0.00037 1.98624 A19 1.92006 -0.00017 0.00292 -0.00046 0.00241 1.92246 A20 1.85704 -0.00057 0.00102 -0.00209 -0.00108 1.85597 A21 1.95999 -0.00006 0.00219 0.00131 0.00350 1.96350 A22 1.90624 -0.00031 0.00052 -0.00616 -0.00565 1.90060 A23 1.89263 -0.00012 -0.00238 0.00076 -0.00163 1.89100 A24 1.88542 0.00016 -0.00002 0.00085 0.00083 1.88625 A25 1.90825 0.00023 -0.00026 0.00270 0.00244 1.91069 A26 1.91099 0.00011 -0.00003 0.00051 0.00045 1.91144 D1 2.58583 0.00000 -0.00541 -0.00766 -0.01303 2.57280 D2 -0.00572 -0.00024 0.00018 -0.00086 -0.00072 -0.00645 D3 -0.53713 -0.00007 -0.00697 -0.01062 -0.01755 -0.55467 D4 -3.12868 -0.00031 -0.00138 -0.00382 -0.00523 -3.13391 D5 3.01051 0.00014 -0.00028 -0.00191 -0.00220 3.00831 D6 -0.15223 0.00022 0.00143 0.00143 0.00288 -0.14935 D7 -2.95692 -0.00047 -0.00681 -0.01427 -0.02111 -2.97803 D8 -0.76857 -0.00032 -0.00172 -0.01477 -0.01648 -0.78505 D9 0.20469 -0.00054 -0.00848 -0.01744 -0.02593 0.17876 D10 2.39304 -0.00039 -0.00339 -0.01794 -0.02130 2.37174 D11 -1.30366 -0.00004 0.01194 0.02575 0.03768 -1.26598 D12 0.82918 -0.00004 0.01044 0.02959 0.04003 0.86921 D13 2.85752 0.00003 0.01159 0.02908 0.04068 2.89820 D14 1.28955 0.00018 0.00629 0.01986 0.02615 1.31569 D15 -2.86080 0.00019 0.00480 0.02370 0.02850 -2.83230 D16 -0.83246 0.00025 0.00595 0.02319 0.02915 -0.80331 D17 1.25218 -0.00007 0.04433 0.02831 0.07261 1.32479 D18 -0.83898 -0.00002 0.04260 0.03055 0.07314 -0.76584 D19 -2.92041 0.00010 0.04377 0.03305 0.07679 -2.84363 D20 -1.36646 0.00009 0.04974 0.03539 0.08515 -1.28131 D21 2.82557 0.00015 0.04801 0.03763 0.08568 2.91125 D22 0.74413 0.00027 0.04918 0.04013 0.08932 0.83346 D23 -3.09217 0.00006 -0.01744 -0.01702 -0.03446 -3.12663 D24 1.00205 0.00020 -0.01912 -0.01757 -0.03670 0.96536 D25 -0.94448 -0.00034 -0.01868 -0.02286 -0.04154 -0.98601 D26 0.05320 0.00006 -0.02430 -0.01780 -0.04210 0.01111 D27 -2.13576 0.00020 -0.02598 -0.01835 -0.04433 -2.18009 D28 2.20090 -0.00033 -0.02554 -0.02364 -0.04917 2.15172 D29 3.12168 0.00006 0.00262 0.00151 0.00414 3.12582 D30 -0.01609 0.00007 -0.00428 0.00072 -0.00356 -0.01966 Item Value Threshold Converged? Maximum Force 0.002782 0.002500 NO RMS Force 0.000453 0.001667 YES Maximum Displacement 0.144893 0.010000 NO RMS Displacement 0.039398 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.395596 0.000000 3 N 1.282501 2.319546 0.000000 4 C 3.258253 2.562597 4.168604 0.000000 5 C 2.468397 1.449109 3.578413 1.533248 0.000000 6 O 4.389121 3.680256 5.351843 1.210530 2.414664 7 N 1.413967 2.351804 2.407240 3.495473 2.784838 8 O 3.115428 2.762053 3.650418 1.348904 2.412776 9 C 2.425541 1.462583 2.687342 3.250904 2.464543 10 H 1.902408 3.185704 1.021334 4.886388 4.344945 11 H 2.728553 2.112179 3.986676 2.102480 1.092456 12 H 3.352217 2.078944 4.382427 2.120177 1.095802 13 H 2.023081 3.227782 2.559654 4.397993 3.790517 14 H 2.046871 2.549562 3.160140 3.742658 2.754947 15 H 4.027515 3.734341 4.492993 1.874864 3.238621 16 H 2.865642 2.137949 2.899994 3.126990 2.876883 17 H 2.583281 2.087584 2.436370 4.253082 3.370037 18 H 3.317673 2.085171 3.737860 3.503135 2.624672 6 7 8 9 10 6 O 0.000000 7 N 4.400710 0.000000 8 O 2.256684 3.618270 0.000000 9 C 4.355784 3.687651 3.147412 0.000000 10 H 6.019996 2.495678 4.343854 3.700220 0.000000 11 H 2.656157 2.478641 3.113098 3.390593 4.566977 12 H 2.683004 3.768121 3.118466 2.615832 5.225499 13 H 5.284574 1.013005 4.349976 4.439393 2.224883 14 H 4.515037 1.015532 4.186012 3.961957 3.305558 15 H 2.294941 4.399400 0.976836 4.055748 5.107067 16 H 4.217205 4.138091 2.643237 1.097081 3.899998 17 H 5.393963 3.935662 4.026648 1.089412 3.376472 18 H 4.427411 4.425261 3.699254 1.095503 4.734342 11 12 13 14 15 11 H 0.000000 12 H 1.744215 0.000000 13 H 3.463000 4.775674 0.000000 14 H 2.153619 3.570793 1.663192 0.000000 15 H 3.839178 3.856593 5.062616 4.982720 0.000000 16 H 3.899967 3.116772 4.841080 4.600186 3.428099 17 H 4.154628 3.561898 4.508036 4.234816 4.936273 18 H 3.554482 2.298933 5.262705 4.494990 4.542904 16 17 18 16 H 0.000000 17 H 1.769750 0.000000 18 H 1.790272 1.784491 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495593 -0.365156 0.029646 2 7 0 -0.618233 0.488689 -0.640336 3 7 0 -2.336607 0.112832 0.871688 4 6 0 1.753499 -0.132893 0.104933 5 6 0 0.709278 0.036265 -1.004948 6 8 0 2.889465 -0.491159 -0.110961 7 7 0 -1.329219 -1.728224 -0.307502 8 8 0 1.283969 0.159872 1.335125 9 6 0 -0.737431 1.911597 -0.323672 10 1 0 -2.988602 -0.608971 1.183178 11 1 0 0.679648 -0.927429 -1.518636 12 1 0 1.137112 0.743053 -1.724804 13 1 0 -2.070975 -2.304222 0.072239 14 1 0 -1.232453 -1.894963 -1.304568 15 1 0 2.022388 0.004101 1.955351 16 1 0 -0.298005 2.163370 0.649519 17 1 0 -1.792936 2.180011 -0.297538 18 1 0 -0.233749 2.483388 -1.110747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5829692 1.1466473 1.0346015 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.9883657409 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539404793 A.U. after 12 cycles Convg = 0.5014D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002627118 RMS 0.000502555 Step number 25 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.78D-01 RLast= 2.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00154 0.00313 0.00649 0.01043 0.01704 Eigenvalues --- 0.02070 0.03072 0.03105 0.03442 0.03989 Eigenvalues --- 0.04814 0.05322 0.06702 0.07677 0.08164 Eigenvalues --- 0.11411 0.14475 0.15881 0.15951 0.16074 Eigenvalues --- 0.16301 0.16563 0.16572 0.17641 0.22064 Eigenvalues --- 0.22592 0.24517 0.24807 0.27040 0.31779 Eigenvalues --- 0.33364 0.34327 0.34426 0.34725 0.35137 Eigenvalues --- 0.36566 0.39129 0.42635 0.44566 0.53572 Eigenvalues --- 0.57770 0.60760 0.61503 0.67697 0.72691 Eigenvalues --- 0.77213 0.84578 0.978141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.495 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.04755 0.20929 -0.54506 0.34005 -0.48385 DIIS coeff's: 0.43203 Cosine: 0.796 > 0.620 Length: 1.673 GDIIS step was calculated using 6 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.03676246 RMS(Int)= 0.00116034 Iteration 2 RMS(Cart)= 0.00122490 RMS(Int)= 0.00001965 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00001963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001963 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63729 0.00044 0.00055 -0.00095 -0.00039 2.63690 R2 2.42358 0.00106 0.00005 0.00098 0.00102 2.42460 R3 2.67201 -0.00263 -0.00150 -0.00156 -0.00306 2.66895 R4 2.73842 -0.00014 0.00149 -0.00105 0.00044 2.73886 R5 2.76388 -0.00025 0.00137 -0.00120 0.00018 2.76406 R6 1.93004 0.00008 -0.00058 0.00003 -0.00055 1.92949 R7 2.89742 -0.00034 -0.00024 -0.00093 -0.00118 2.89624 R8 2.28757 -0.00019 0.00011 0.00004 0.00016 2.28773 R9 2.54906 -0.00032 0.00071 -0.00017 0.00054 2.54960 R10 2.06444 0.00013 -0.00091 0.00002 -0.00089 2.06355 R11 2.07077 -0.00004 -0.00030 -0.00015 -0.00045 2.07032 R12 1.91430 0.00030 -0.00035 0.00020 -0.00016 1.91415 R13 1.91908 0.00017 -0.00059 0.00035 -0.00024 1.91883 R14 1.84595 -0.00068 -0.00099 -0.00034 -0.00133 1.84462 R15 2.07318 -0.00008 -0.00210 0.00029 -0.00181 2.07137 R16 2.05869 0.00011 0.00151 0.00043 0.00194 2.06063 R17 2.07020 -0.00007 0.00009 -0.00051 -0.00042 2.06978 A1 2.09373 0.00127 0.00068 0.00193 0.00262 2.09635 A2 1.98379 -0.00104 -0.00096 -0.00199 -0.00294 1.98085 A3 2.20557 -0.00023 0.00032 0.00001 0.00034 2.20591 A4 2.10098 -0.00135 0.00409 -0.00199 0.00202 2.10300 A5 2.02644 0.00133 0.00602 0.00238 0.00836 2.03480 A6 2.01848 0.00013 0.00270 0.00104 0.00369 2.02217 A7 1.93421 -0.00014 0.00056 -0.00064 -0.00009 1.93412 A8 2.14439 0.00020 0.00181 -0.00006 0.00176 2.14615 A9 1.98140 0.00019 -0.00066 0.00025 -0.00040 1.98100 A10 2.15739 -0.00039 -0.00118 -0.00018 -0.00135 2.15604 A11 2.06714 -0.00046 -0.00480 -0.00236 -0.00716 2.05998 A12 1.94859 -0.00013 -0.00398 0.00155 -0.00245 1.94614 A13 1.89820 0.00008 0.00274 -0.00037 0.00238 1.90058 A14 1.83540 0.00037 0.00073 0.00101 0.00174 1.83714 A15 1.85541 0.00013 0.00060 0.00021 0.00082 1.85623 A16 1.84488 0.00007 0.00602 0.00018 0.00620 1.85108 A17 1.95260 0.00016 0.00133 0.00014 0.00150 1.95409 A18 1.98624 0.00031 -0.00044 0.00185 0.00144 1.98768 A19 1.92246 -0.00014 0.00132 -0.00019 0.00119 1.92365 A20 1.85597 -0.00044 -0.00118 -0.00075 -0.00193 1.85404 A21 1.96350 -0.00057 -0.00448 -0.00302 -0.00750 1.95600 A22 1.90060 0.00011 0.00273 0.00190 0.00462 1.90522 A23 1.89100 0.00036 0.00089 0.00250 0.00340 1.89440 A24 1.88625 0.00012 0.00225 -0.00070 0.00153 1.88778 A25 1.91069 0.00000 0.00118 -0.00153 -0.00034 1.91035 A26 1.91144 -0.00001 -0.00260 0.00092 -0.00167 1.90977 D1 2.57280 0.00010 0.01178 0.00058 0.01235 2.58515 D2 -0.00645 -0.00019 -0.01351 -0.00249 -0.01598 -0.02242 D3 -0.55467 0.00019 0.00756 0.00350 0.01105 -0.54362 D4 -3.13391 -0.00010 -0.01772 0.00044 -0.01728 3.13199 D5 3.00831 0.00010 0.00195 -0.00191 0.00002 3.00833 D6 -0.14935 -0.00000 0.00672 -0.00525 0.00148 -0.14787 D7 -2.97803 -0.00036 -0.02381 -0.01237 -0.03617 -3.01420 D8 -0.78505 -0.00017 -0.02110 -0.01101 -0.03214 -0.81718 D9 0.17876 -0.00028 -0.02838 -0.00924 -0.03759 0.14117 D10 2.37174 -0.00009 -0.02567 -0.00788 -0.03355 2.33819 D11 -1.26598 -0.00029 -0.03802 -0.00231 -0.04031 -1.30629 D12 0.86921 -0.00027 -0.04439 -0.00143 -0.04582 0.82340 D13 2.89820 -0.00020 -0.03768 -0.00055 -0.03821 2.85999 D14 1.31569 0.00036 -0.01190 0.00116 -0.01075 1.30495 D15 -2.83230 0.00039 -0.01827 0.00204 -0.01625 -2.84855 D16 -0.80331 0.00045 -0.01156 0.00292 -0.00865 -0.81196 D17 1.32479 -0.00024 -0.07579 0.01185 -0.06389 1.26089 D18 -0.76584 -0.00009 -0.07753 0.01335 -0.06417 -0.83000 D19 -2.84363 -0.00035 -0.07652 0.00972 -0.06678 -2.91041 D20 -1.28131 -0.00000 -0.10020 0.00995 -0.09026 -1.37157 D21 2.91125 0.00014 -0.10195 0.01145 -0.09053 2.82072 D22 0.83346 -0.00011 -0.10093 0.00782 -0.09314 0.74031 D23 -3.12663 -0.00016 0.03559 -0.00742 0.02819 -3.09844 D24 0.96536 0.00002 0.04380 -0.00868 0.03511 1.00047 D25 -0.98601 -0.00027 0.03647 -0.00939 0.02709 -0.95892 D26 0.01111 0.00005 0.03588 -0.00407 0.03182 0.04293 D27 -2.18009 0.00024 0.04409 -0.00533 0.03874 -2.14135 D28 2.15172 -0.00005 0.03676 -0.00604 0.03072 2.18244 D29 3.12582 -0.00004 0.00059 -0.00074 -0.00017 3.12565 D30 -0.01966 0.00018 0.00084 0.00263 0.00349 -0.01616 Item Value Threshold Converged? Maximum Force 0.002627 0.002500 NO RMS Force 0.000503 0.001667 YES Maximum Displacement 0.133244 0.010000 NO RMS Displacement 0.036797 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.395388 0.000000 3 N 1.283043 2.321574 0.000000 4 C 3.272009 2.556783 4.183855 0.000000 5 C 2.469849 1.449343 3.583794 1.532624 0.000000 6 O 4.407644 3.676364 5.370417 1.210614 2.415305 7 N 1.412350 2.348011 2.406462 3.517895 2.779472 8 O 3.125927 2.752581 3.665001 1.349192 2.412158 9 C 2.431740 1.462676 2.701087 3.241810 2.467680 10 H 1.902591 3.186693 1.021041 4.907230 4.348189 11 H 2.712778 2.110313 3.972704 2.102943 1.091986 12 H 3.350479 2.080692 4.389428 2.120090 1.095566 13 H 2.022568 3.227313 2.557839 4.410298 3.783196 14 H 2.046254 2.556751 3.152923 3.784415 2.767778 15 H 4.042357 3.724183 4.511717 1.873303 3.236529 16 H 2.839184 2.132076 2.854985 3.159900 2.914131 17 H 2.619463 2.091766 2.507420 4.261638 3.365653 18 H 3.330090 2.087560 3.763100 3.429552 2.597816 6 7 8 9 10 6 O 0.000000 7 N 4.434513 0.000000 8 O 2.256200 3.636570 0.000000 9 C 4.340759 3.688476 3.143857 0.000000 10 H 6.047070 2.495256 4.365503 3.712623 0.000000 11 H 2.670273 2.450092 3.099869 3.393151 4.547293 12 H 2.675692 3.751842 3.128903 2.625531 5.227210 13 H 5.309039 1.012923 4.354978 4.444976 2.223260 14 H 4.571813 1.015403 4.218322 3.963885 3.292254 15 H 2.291919 4.428189 0.976130 4.046068 5.137239 16 H 4.251206 4.121329 2.664169 1.096121 3.855567 17 H 5.391073 3.955948 4.064204 1.090437 3.442764 18 H 4.339685 4.427582 3.632060 1.095279 4.760501 11 12 13 14 15 11 H 0.000000 12 H 1.747737 0.000000 13 H 3.432581 4.760936 0.000000 14 H 2.157227 3.563149 1.663707 0.000000 15 H 3.828218 3.862710 5.077887 5.025632 0.000000 16 H 3.923158 3.184233 4.812148 4.596150 3.444539 17 H 4.145753 3.539289 4.545494 4.229964 4.971556 18 H 3.548388 2.278861 5.276199 4.508061 4.460073 16 17 18 16 H 0.000000 17 H 1.770781 0.000000 18 H 1.789091 1.784087 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506246 -0.353159 0.035639 2 7 0 -0.609438 0.481473 -0.632366 3 7 0 -2.345090 0.140899 0.871371 4 6 0 1.758191 -0.141665 0.104635 5 6 0 0.707097 0.000873 -1.001629 6 8 0 2.896788 -0.492669 -0.109796 7 7 0 -1.360973 -1.717774 -0.298207 8 8 0 1.290618 0.161501 1.333367 9 6 0 -0.709106 1.912332 -0.345780 10 1 0 -3.010575 -0.569197 1.180269 11 1 0 0.656000 -0.980534 -1.477719 12 1 0 1.135394 0.678184 -1.748674 13 1 0 -2.095268 -2.286793 0.105576 14 1 0 -1.290902 -1.891707 -1.296145 15 1 0 2.034113 0.021941 1.950268 16 1 0 -0.336976 2.158758 0.655357 17 1 0 -1.754437 2.217126 -0.404390 18 1 0 -0.127708 2.459096 -1.095886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5946109 1.1398901 1.0299291 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.7168966799 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539421835 A.U. after 12 cycles Convg = 0.5704D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001314326 RMS 0.000381808 Step number 26 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.14D+00 RLast= 2.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00150 0.00462 0.00664 0.01002 0.01598 Eigenvalues --- 0.02033 0.02976 0.03115 0.03415 0.03968 Eigenvalues --- 0.04855 0.05374 0.06839 0.07670 0.08146 Eigenvalues --- 0.11183 0.14370 0.15754 0.16048 0.16077 Eigenvalues --- 0.16231 0.16526 0.16761 0.17577 0.21433 Eigenvalues --- 0.22401 0.24515 0.24753 0.27466 0.31874 Eigenvalues --- 0.33826 0.34273 0.34669 0.34813 0.35519 Eigenvalues --- 0.36006 0.39517 0.43325 0.46276 0.50454 Eigenvalues --- 0.54869 0.60774 0.61420 0.64921 0.72747 Eigenvalues --- 0.75859 0.84850 0.975901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.051 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.90157 0.62850 -0.63953 0.09822 0.05299 DIIS coeff's: 0.06247 -0.10421 Cosine: 0.902 > 0.500 Length: 1.338 GDIIS step was calculated using 7 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.03462956 RMS(Int)= 0.00096964 Iteration 2 RMS(Cart)= 0.00102511 RMS(Int)= 0.00001940 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001939 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63690 -0.00112 0.00112 -0.00081 0.00032 2.63722 R2 2.42460 0.00031 0.00007 0.00050 0.00058 2.42517 R3 2.66895 -0.00092 -0.00168 -0.00194 -0.00362 2.66533 R4 2.73886 -0.00014 0.00060 -0.00019 0.00040 2.73927 R5 2.76406 -0.00085 -0.00063 -0.00122 -0.00186 2.76220 R6 1.92949 0.00023 0.00006 0.00017 0.00024 1.92973 R7 2.89624 0.00002 0.00031 -0.00069 -0.00039 2.89585 R8 2.28773 -0.00011 0.00017 -0.00019 -0.00002 2.28771 R9 2.54960 -0.00032 0.00006 -0.00040 -0.00034 2.54927 R10 2.06355 0.00011 -0.00020 0.00049 0.00029 2.06384 R11 2.07032 -0.00003 -0.00055 0.00056 0.00001 2.07033 R12 1.91415 0.00032 0.00023 -0.00002 0.00021 1.91436 R13 1.91883 0.00029 0.00000 -0.00003 -0.00003 1.91880 R14 1.84462 -0.00002 -0.00051 -0.00006 -0.00057 1.84405 R15 2.07137 0.00042 0.00076 0.00094 0.00170 2.07307 R16 2.06063 -0.00003 -0.00121 -0.00004 -0.00125 2.05938 R17 2.06978 -0.00026 0.00047 -0.00045 0.00001 2.06979 A1 2.09635 -0.00131 -0.00172 0.00005 -0.00166 2.09469 A2 1.98085 0.00079 0.00051 0.00004 0.00054 1.98139 A3 2.20591 0.00053 0.00121 -0.00012 0.00110 2.20701 A4 2.10300 0.00028 -0.00319 -0.00030 -0.00341 2.09959 A5 2.03480 -0.00129 -0.00206 -0.00037 -0.00234 2.03246 A6 2.02217 0.00098 -0.00035 0.00137 0.00109 2.02326 A7 1.93412 -0.00022 -0.00021 -0.00097 -0.00118 1.93294 A8 2.14615 0.00011 -0.00060 0.00035 -0.00024 2.14590 A9 1.98100 0.00011 0.00107 0.00014 0.00121 1.98221 A10 2.15604 -0.00023 -0.00049 -0.00048 -0.00097 2.15507 A11 2.05998 0.00030 0.00251 -0.00012 0.00238 2.06236 A12 1.94614 -0.00017 0.00049 0.00023 0.00073 1.94688 A13 1.90058 -0.00001 -0.00427 0.00141 -0.00287 1.89771 A14 1.83714 0.00004 0.00123 -0.00020 0.00103 1.83817 A15 1.85623 -0.00014 0.00018 -0.00059 -0.00043 1.85580 A16 1.85108 -0.00004 -0.00024 -0.00091 -0.00116 1.84993 A17 1.95409 0.00001 0.00022 0.00248 0.00268 1.95677 A18 1.98768 0.00022 0.00000 0.00401 0.00400 1.99168 A19 1.92365 -0.00012 -0.00139 0.00321 0.00180 1.92545 A20 1.85404 -0.00021 -0.00093 -0.00011 -0.00105 1.85299 A21 1.95600 0.00068 0.00368 0.00136 0.00504 1.96104 A22 1.90522 -0.00027 -0.00457 0.00037 -0.00419 1.90103 A23 1.89440 -0.00042 -0.00150 -0.00049 -0.00199 1.89241 A24 1.88778 -0.00020 -0.00079 -0.00062 -0.00140 1.88638 A25 1.91035 -0.00003 0.00177 -0.00138 0.00039 1.91074 A26 1.90977 0.00022 0.00138 0.00077 0.00216 1.91193 D1 2.58515 0.00007 -0.00493 -0.00110 -0.00602 2.57913 D2 -0.02242 -0.00015 0.00570 -0.00290 0.00279 -0.01964 D3 -0.54362 0.00011 -0.00532 0.00095 -0.00436 -0.54798 D4 3.13199 -0.00011 0.00531 -0.00086 0.00445 3.13644 D5 3.00833 -0.00003 0.00068 -0.00101 -0.00032 3.00801 D6 -0.14787 -0.00007 0.00113 -0.00334 -0.00222 -0.15009 D7 -3.01420 -0.00010 0.00385 -0.00842 -0.00457 -3.01877 D8 -0.81718 -0.00008 0.00212 0.00133 0.00347 -0.81372 D9 0.14117 -0.00005 0.00348 -0.00622 -0.00275 0.13842 D10 2.33819 -0.00003 0.00175 0.00353 0.00528 2.34347 D11 -1.30629 0.00021 0.03075 0.00087 0.03163 -1.27466 D12 0.82340 0.00035 0.03492 0.00069 0.03562 0.85901 D13 2.85999 0.00019 0.03229 0.00058 0.03287 2.89286 D14 1.30495 -0.00023 0.01972 0.00216 0.02187 1.32682 D15 -2.84855 -0.00009 0.02389 0.00198 0.02586 -2.82269 D16 -0.81196 -0.00025 0.02127 0.00187 0.02312 -0.78885 D17 1.26089 0.00011 0.06162 0.00351 0.06511 1.32600 D18 -0.83000 0.00010 0.06332 0.00317 0.06648 -0.76352 D19 -2.91041 0.00022 0.06515 0.00231 0.06745 -2.84295 D20 -1.37157 0.00008 0.07258 0.00227 0.07487 -1.29671 D21 2.82072 0.00007 0.07429 0.00194 0.07624 2.89695 D22 0.74031 0.00020 0.07612 0.00108 0.07721 0.81752 D23 -3.09844 -0.00013 -0.02582 -0.00769 -0.03352 -3.13195 D24 1.00047 -0.00014 -0.02934 -0.00774 -0.03707 0.96340 D25 -0.95892 -0.00005 -0.02964 -0.00639 -0.03604 -0.99496 D26 0.04293 0.00003 -0.02872 -0.00618 -0.03491 0.00802 D27 -2.14135 0.00001 -0.03224 -0.00623 -0.03846 -2.17981 D28 2.18244 0.00010 -0.03254 -0.00488 -0.03743 2.14501 D29 3.12565 -0.00004 0.00211 0.00022 0.00232 3.12798 D30 -0.01616 0.00012 -0.00082 0.00174 0.00092 -0.01524 Item Value Threshold Converged? Maximum Force 0.001314 0.002500 YES RMS Force 0.000382 0.001667 YES Maximum Displacement 0.125648 0.010000 NO RMS Displacement 0.034597 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.395555 0.000000 3 N 1.283347 2.320871 0.000000 4 C 3.256315 2.558612 4.169240 0.000000 5 C 2.467773 1.449557 3.580611 1.532419 0.000000 6 O 4.385745 3.677977 5.350911 1.210605 2.414954 7 N 1.410434 2.346960 2.405666 3.489319 2.776840 8 O 3.116242 2.756432 3.653013 1.349013 2.412791 9 C 2.429277 1.461693 2.695988 3.256086 2.467872 10 H 1.902191 3.185941 1.021167 4.886361 4.344924 11 H 2.722382 2.111129 3.982277 2.103667 1.092138 12 H 3.350959 2.078805 4.384351 2.119590 1.095571 13 H 2.022710 3.227815 2.559651 4.376956 3.780253 14 H 2.047088 2.557877 3.155430 3.758603 2.767102 15 H 4.027605 3.727534 4.495526 1.872224 3.236127 16 H 2.868666 2.135416 2.904427 3.140231 2.885616 17 H 2.588507 2.087390 2.450373 4.258633 3.371471 18 H 3.320447 2.085266 3.746941 3.503557 2.624441 6 7 8 9 10 6 O 0.000000 7 N 4.391397 0.000000 8 O 2.255447 3.619003 0.000000 9 C 4.362997 3.685085 3.152530 0.000000 10 H 6.017077 2.494507 4.348638 3.707776 0.000000 11 H 2.658516 2.464773 3.114495 3.390400 4.559120 12 H 2.686791 3.759332 3.116168 2.614951 5.225091 13 H 5.257330 1.013035 4.331808 4.443120 2.225069 14 H 4.530022 1.015385 4.204094 3.965030 3.294411 15 H 2.289706 4.399990 0.975828 4.060348 5.112546 16 H 4.233028 4.139069 2.654969 1.097021 3.905801 17 H 5.400791 3.933456 4.035416 1.089775 3.388657 18 H 4.431057 4.419516 3.698897 1.095285 4.741850 11 12 13 14 15 11 H 0.000000 12 H 1.747102 0.000000 13 H 3.447164 4.768678 0.000000 14 H 2.162936 3.580411 1.664827 0.000000 15 H 3.838736 3.851821 5.040741 5.000802 0.000000 16 H 3.906050 3.121314 4.840312 4.609158 3.440206 17 H 4.150581 3.558523 4.518327 4.229939 4.945530 18 H 3.552196 2.294824 5.265849 4.496718 4.541300 16 17 18 16 H 0.000000 17 H 1.770076 0.000000 18 H 1.790076 1.784913 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493924 -0.368339 0.030946 2 7 0 -0.617228 0.491273 -0.632413 3 7 0 -2.337451 0.101903 0.876117 4 6 0 1.752930 -0.131126 0.103432 5 6 0 0.708546 0.038836 -1.005027 6 8 0 2.887714 -0.494184 -0.111092 7 7 0 -1.322782 -1.724658 -0.316088 8 8 0 1.286189 0.163946 1.334254 9 6 0 -0.743757 1.914642 -0.324910 10 1 0 -2.987653 -0.624278 1.180552 11 1 0 0.674011 -0.924156 -1.519052 12 1 0 1.133848 0.748997 -1.722707 13 1 0 -2.040213 -2.315057 0.087596 14 1 0 -1.249887 -1.891262 -1.315056 15 1 0 2.026867 0.008404 1.950243 16 1 0 -0.311656 2.170927 0.650314 17 1 0 -1.800663 2.179650 -0.306740 18 1 0 -0.236427 2.484978 -1.110391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5806084 1.1473992 1.0349056 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.0426663311 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539465025 A.U. after 12 cycles Convg = 0.4783D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000324884 RMS 0.000112886 Step number 27 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 2.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00145 0.00460 0.00667 0.00991 0.01555 Eigenvalues --- 0.02124 0.03001 0.03113 0.03500 0.03954 Eigenvalues --- 0.04846 0.05302 0.06946 0.07630 0.08170 Eigenvalues --- 0.11203 0.14364 0.15640 0.16007 0.16063 Eigenvalues --- 0.16242 0.16412 0.16872 0.17500 0.21012 Eigenvalues --- 0.22380 0.24556 0.24722 0.27373 0.32054 Eigenvalues --- 0.33794 0.34325 0.34683 0.34773 0.35307 Eigenvalues --- 0.36035 0.39498 0.43506 0.45393 0.49980 Eigenvalues --- 0.54764 0.60801 0.61146 0.62614 0.72833 Eigenvalues --- 0.75504 0.85039 0.974731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.04384 0.08597 -0.11422 -0.12372 0.08818 DIIS coeff's: 0.08775 -0.10786 0.04006 Cosine: 0.951 > 0.500 Length: 1.321 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00583132 RMS(Int)= 0.00003298 Iteration 2 RMS(Cart)= 0.00003402 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63722 -0.00009 -0.00011 -0.00019 -0.00030 2.63691 R2 2.42517 0.00032 0.00041 0.00015 0.00056 2.42574 R3 2.66533 -0.00031 -0.00088 -0.00031 -0.00119 2.66414 R4 2.73927 -0.00027 -0.00049 0.00010 -0.00039 2.73888 R5 2.76220 -0.00023 -0.00043 -0.00012 -0.00055 2.76165 R6 1.92973 0.00023 0.00006 0.00030 0.00036 1.93009 R7 2.89585 -0.00003 -0.00015 0.00000 -0.00015 2.89571 R8 2.28771 -0.00006 0.00008 -0.00011 -0.00004 2.28768 R9 2.54927 -0.00016 -0.00004 -0.00006 -0.00010 2.54917 R10 2.06384 0.00006 0.00010 -0.00004 0.00006 2.06390 R11 2.07033 0.00010 -0.00015 0.00033 0.00018 2.07050 R12 1.91436 0.00011 0.00020 0.00003 0.00023 1.91459 R13 1.91880 0.00018 0.00015 0.00016 0.00032 1.91912 R14 1.84405 0.00027 -0.00014 0.00033 0.00019 1.84423 R15 2.07307 0.00005 -0.00008 0.00014 0.00007 2.07313 R16 2.05938 0.00000 0.00019 0.00006 0.00025 2.05963 R17 2.06979 0.00002 -0.00006 -0.00004 -0.00010 2.06969 A1 2.09469 0.00023 0.00040 -0.00022 0.00018 2.09486 A2 1.98139 -0.00004 -0.00008 0.00026 0.00019 1.98157 A3 2.20701 -0.00018 -0.00033 -0.00004 -0.00036 2.20665 A4 2.09959 -0.00013 -0.00030 0.00008 -0.00022 2.09937 A5 2.03246 0.00023 0.00069 -0.00001 0.00067 2.03313 A6 2.02326 -0.00009 -0.00013 0.00029 0.00017 2.02344 A7 1.93294 -0.00010 -0.00046 -0.00026 -0.00071 1.93222 A8 2.14590 0.00002 0.00016 0.00026 0.00042 2.14633 A9 1.98221 -0.00005 -0.00005 -0.00031 -0.00035 1.98186 A10 2.15507 0.00003 -0.00012 0.00004 -0.00007 2.15500 A11 2.06236 0.00001 -0.00060 0.00037 -0.00023 2.06213 A12 1.94688 0.00001 -0.00044 0.00064 0.00021 1.94708 A13 1.89771 0.00001 0.00006 0.00007 0.00013 1.89784 A14 1.83817 0.00002 0.00100 -0.00044 0.00056 1.83874 A15 1.85580 0.00001 -0.00021 0.00039 0.00017 1.85598 A16 1.84993 -0.00009 0.00029 -0.00123 -0.00094 1.84898 A17 1.95677 -0.00002 0.00015 -0.00019 -0.00004 1.95674 A18 1.99168 0.00003 0.00051 -0.00032 0.00020 1.99188 A19 1.92545 -0.00004 -0.00016 -0.00049 -0.00065 1.92480 A20 1.85299 -0.00005 -0.00043 -0.00002 -0.00044 1.85255 A21 1.96104 -0.00012 -0.00109 0.00019 -0.00090 1.96014 A22 1.90103 0.00002 0.00026 0.00043 0.00069 1.90172 A23 1.89241 0.00023 0.00094 0.00041 0.00135 1.89376 A24 1.88638 -0.00001 0.00011 -0.00050 -0.00039 1.88599 A25 1.91074 -0.00010 -0.00016 -0.00064 -0.00080 1.90994 A26 1.91193 -0.00002 -0.00006 0.00012 0.00006 1.91199 D1 2.57913 0.00003 -0.00042 0.00159 0.00115 2.58028 D2 -0.01964 0.00001 -0.00093 0.00080 -0.00012 -0.01976 D3 -0.54798 0.00004 -0.00013 0.00137 0.00122 -0.54676 D4 3.13644 0.00003 -0.00064 0.00058 -0.00005 3.13639 D5 3.00801 -0.00007 -0.00036 -0.00184 -0.00219 3.00582 D6 -0.15009 -0.00009 -0.00068 -0.00159 -0.00226 -0.15236 D7 -3.01877 0.00000 -0.00238 -0.00121 -0.00359 -3.02236 D8 -0.81372 -0.00004 -0.00203 -0.00231 -0.00434 -0.81806 D9 0.13842 0.00001 -0.00208 -0.00145 -0.00352 0.13490 D10 2.34347 -0.00003 -0.00173 -0.00255 -0.00428 2.33919 D11 -1.27466 -0.00002 -0.00193 0.00361 0.00167 -1.27299 D12 0.85901 0.00003 -0.00139 0.00385 0.00246 0.86147 D13 2.89286 -0.00006 -0.00125 0.00276 0.00150 2.89436 D14 1.32682 0.00009 -0.00122 0.00430 0.00309 1.32991 D15 -2.82269 0.00014 -0.00069 0.00455 0.00387 -2.81882 D16 -0.78885 0.00005 -0.00055 0.00346 0.00292 -0.78593 D17 1.32600 -0.00007 -0.01400 0.00046 -0.01354 1.31247 D18 -0.76352 0.00000 -0.01362 0.00068 -0.01294 -0.77646 D19 -2.84295 -0.00012 -0.01425 0.00005 -0.01420 -2.85715 D20 -1.29671 -0.00006 -0.01438 -0.00024 -0.01462 -1.31133 D21 2.89695 0.00001 -0.01400 -0.00002 -0.01402 2.88293 D22 0.81752 -0.00011 -0.01463 -0.00064 -0.01528 0.80224 D23 -3.13195 -0.00006 0.00393 -0.00351 0.00042 -3.13154 D24 0.96340 -0.00010 0.00408 -0.00426 -0.00017 0.96323 D25 -0.99496 -0.00002 0.00342 -0.00285 0.00057 -0.99439 D26 0.00802 -0.00000 0.00580 -0.00453 0.00128 0.00930 D27 -2.17981 -0.00004 0.00595 -0.00527 0.00069 -2.17912 D28 2.14501 0.00004 0.00529 -0.00386 0.00143 2.14644 D29 3.12798 -0.00002 -0.00049 0.00088 0.00040 3.12838 D30 -0.01524 0.00004 0.00140 -0.00014 0.00126 -0.01398 Item Value Threshold Converged? Maximum Force 0.000325 0.002500 YES RMS Force 0.000113 0.001667 YES Maximum Displacement 0.021876 0.010000 NO RMS Displacement 0.005832 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.395395 0.000000 3 N 1.283644 2.321102 0.000000 4 C 3.254751 2.558194 4.168831 0.000000 5 C 2.467298 1.449351 3.580775 1.532341 0.000000 6 O 4.384519 3.677739 5.350636 1.210586 2.415141 7 N 1.409803 2.346440 2.405138 3.486012 2.775877 8 O 3.112921 2.755510 3.651179 1.348960 2.412404 9 C 2.429399 1.461404 2.696861 3.257247 2.467585 10 H 1.902137 3.185818 1.021360 4.885891 4.344796 11 H 2.722905 2.111116 3.983280 2.104055 1.092170 12 H 3.350845 2.078790 4.384556 2.119720 1.095664 13 H 2.022220 3.227567 2.558670 4.372311 3.779150 14 H 2.046783 2.559092 3.154337 3.758563 2.769001 15 H 4.024601 3.726704 4.493905 1.871948 3.235722 16 H 2.862405 2.134563 2.894231 3.148828 2.891146 17 H 2.594029 2.087737 2.460880 4.262200 3.370233 18 H 3.322677 2.085957 3.750494 3.495612 2.619777 6 7 8 9 10 6 O 0.000000 7 N 4.388687 0.000000 8 O 2.255340 3.612938 0.000000 9 C 4.363835 3.684522 3.155169 0.000000 10 H 6.016775 2.493512 4.346737 3.708555 0.000000 11 H 2.659270 2.465533 3.114320 3.389719 4.559737 12 H 2.687070 3.759252 3.116520 2.613846 5.225037 13 H 5.253054 1.013155 4.323476 4.442881 2.223389 14 H 4.530762 1.015552 4.201291 3.965585 3.291444 15 H 2.289168 4.394055 0.975926 4.062880 5.110983 16 H 4.242672 4.134069 2.662585 1.097056 3.896012 17 H 5.403165 3.936623 4.044113 1.089907 3.398313 18 H 4.422016 4.420852 3.692160 1.095231 4.745744 11 12 13 14 15 11 H 0.000000 12 H 1.746580 0.000000 13 H 3.447996 4.768763 0.000000 14 H 2.165797 3.583506 1.664687 0.000000 15 H 3.838741 3.851922 5.031970 4.998088 0.000000 16 H 3.910395 3.128780 4.832918 4.607441 3.448206 17 H 4.148174 3.553384 4.523546 4.230040 4.954760 18 H 3.548909 2.288822 5.268510 4.501118 4.533260 16 17 18 16 H 0.000000 17 H 1.769958 0.000000 18 H 1.789554 1.785017 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492600 -0.369362 0.029270 2 7 0 -0.617290 0.494263 -0.630360 3 7 0 -2.337780 0.096050 0.875911 4 6 0 1.752532 -0.130468 0.103134 5 6 0 0.708801 0.045071 -1.004965 6 8 0 2.887947 -0.490958 -0.112271 7 7 0 -1.318861 -1.723539 -0.322249 8 8 0 1.283895 0.155716 1.335275 9 6 0 -0.746082 1.916188 -0.318516 10 1 0 -2.987743 -0.632724 1.175268 11 1 0 0.675374 -0.914574 -1.525350 12 1 0 1.133970 0.759621 -1.718497 13 1 0 -2.033632 -2.317157 0.081735 14 1 0 -1.249040 -1.887196 -1.322092 15 1 0 2.024578 -0.002344 1.950771 16 1 0 -0.326823 2.166711 0.663823 17 1 0 -1.802757 2.183218 -0.312956 18 1 0 -0.227047 2.490393 -1.093385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5806705 1.1480036 1.0354289 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.0937408653 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539470801 A.U. after 10 cycles Convg = 0.6348D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000211466 RMS 0.000059910 Step number 28 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.81D+00 RLast= 3.65D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00148 0.00383 0.00636 0.00974 0.01274 Eigenvalues --- 0.02085 0.03000 0.03082 0.03492 0.03971 Eigenvalues --- 0.04840 0.05313 0.06660 0.07640 0.08021 Eigenvalues --- 0.11260 0.14375 0.15646 0.15908 0.16085 Eigenvalues --- 0.16281 0.16423 0.16876 0.17474 0.20956 Eigenvalues --- 0.22395 0.24643 0.24852 0.27434 0.32382 Eigenvalues --- 0.33951 0.34320 0.34577 0.34770 0.35239 Eigenvalues --- 0.36248 0.39084 0.43050 0.44318 0.52396 Eigenvalues --- 0.57993 0.60163 0.60891 0.61721 0.72638 Eigenvalues --- 0.74475 0.84405 0.974681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.41119 -0.22879 -0.18415 -0.07447 0.08215 DIIS coeff's: -0.00885 0.01021 -0.02076 0.01347 Cosine: 0.965 > 0.500 Length: 1.143 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00556615 RMS(Int)= 0.00001198 Iteration 2 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63691 -0.00021 -0.00024 -0.00008 -0.00032 2.63660 R2 2.42574 0.00005 0.00035 0.00005 0.00041 2.42614 R3 2.66414 0.00019 -0.00086 0.00005 -0.00081 2.66334 R4 2.73888 -0.00010 -0.00029 -0.00011 -0.00040 2.73848 R5 2.76165 -0.00011 -0.00059 -0.00003 -0.00062 2.76103 R6 1.93009 0.00008 0.00023 0.00011 0.00034 1.93043 R7 2.89571 -0.00002 -0.00015 -0.00003 -0.00018 2.89552 R8 2.28768 -0.00001 -0.00004 -0.00001 -0.00005 2.28763 R9 2.54917 -0.00009 -0.00013 -0.00006 -0.00020 2.54897 R10 2.06390 0.00007 0.00017 0.00006 0.00023 2.06414 R11 2.07050 0.00003 0.00017 -0.00003 0.00014 2.07064 R12 1.91459 0.00002 0.00016 -0.00005 0.00011 1.91470 R13 1.91912 0.00007 0.00018 0.00001 0.00019 1.91931 R14 1.84423 0.00019 0.00010 0.00019 0.00028 1.84452 R15 2.07313 0.00005 0.00031 -0.00001 0.00030 2.07343 R16 2.05963 0.00000 -0.00002 0.00001 -0.00000 2.05962 R17 2.06969 -0.00001 -0.00010 0.00004 -0.00006 2.06962 A1 2.09486 -0.00009 -0.00007 -0.00009 -0.00016 2.09470 A2 1.98157 0.00001 0.00023 -0.00008 0.00016 1.98173 A3 2.20665 0.00008 -0.00018 0.00017 -0.00001 2.20663 A4 2.09937 0.00001 -0.00028 -0.00022 -0.00051 2.09885 A5 2.03313 -0.00013 -0.00005 -0.00006 -0.00012 2.03301 A6 2.02344 0.00013 0.00030 0.00033 0.00062 2.02405 A7 1.93222 -0.00002 -0.00054 -0.00003 -0.00057 1.93165 A8 2.14633 -0.00003 0.00014 -0.00005 0.00010 2.14643 A9 1.98186 -0.00003 -0.00006 -0.00012 -0.00018 1.98168 A10 2.15500 0.00006 -0.00008 0.00017 0.00008 2.15508 A11 2.06213 0.00003 0.00019 0.00007 0.00026 2.06239 A12 1.94708 0.00000 0.00011 0.00047 0.00058 1.94766 A13 1.89784 0.00002 0.00014 -0.00036 -0.00022 1.89762 A14 1.83874 -0.00001 0.00032 -0.00003 0.00028 1.83902 A15 1.85598 -0.00001 -0.00010 0.00027 0.00017 1.85615 A16 1.84898 -0.00004 -0.00079 -0.00048 -0.00127 1.84771 A17 1.95674 -0.00003 0.00032 -0.00009 0.00023 1.95697 A18 1.99188 0.00003 0.00076 0.00017 0.00094 1.99281 A19 1.92480 0.00001 0.00007 0.00002 0.00008 1.92488 A20 1.85255 0.00003 -0.00023 0.00016 -0.00007 1.85248 A21 1.96014 0.00004 0.00018 -0.00006 0.00012 1.96026 A22 1.90172 0.00002 -0.00001 0.00016 0.00014 1.90186 A23 1.89376 -0.00002 0.00040 -0.00002 0.00038 1.89414 A24 1.88599 -0.00003 -0.00039 -0.00011 -0.00049 1.88549 A25 1.90994 -0.00001 -0.00050 0.00005 -0.00045 1.90949 A26 1.91199 0.00001 0.00032 -0.00001 0.00031 1.91230 D1 2.58028 0.00006 0.00011 0.00123 0.00134 2.58162 D2 -0.01976 -0.00000 0.00014 0.00104 0.00117 -0.01858 D3 -0.54676 0.00008 0.00067 0.00177 0.00244 -0.54432 D4 3.13639 0.00002 0.00070 0.00158 0.00228 3.13867 D5 3.00582 0.00001 -0.00105 0.00070 -0.00035 3.00547 D6 -0.15236 -0.00002 -0.00170 0.00008 -0.00161 -0.15397 D7 -3.02236 -0.00001 -0.00155 -0.00043 -0.00197 -3.02433 D8 -0.81806 0.00000 -0.00054 -0.00034 -0.00088 -0.81894 D9 0.13490 0.00002 -0.00094 0.00016 -0.00078 0.13411 D10 2.33919 0.00003 0.00006 0.00025 0.00031 2.33950 D11 -1.27299 0.00003 0.00286 0.00418 0.00704 -1.26595 D12 0.86147 0.00004 0.00354 0.00461 0.00815 0.86962 D13 2.89436 0.00000 0.00274 0.00407 0.00680 2.90116 D14 1.32991 0.00001 0.00272 0.00426 0.00698 1.33689 D15 -2.81882 0.00002 0.00341 0.00469 0.00810 -2.81072 D16 -0.78593 -0.00001 0.00260 0.00415 0.00675 -0.77918 D17 1.31247 -0.00000 -0.00086 0.00039 -0.00047 1.31200 D18 -0.77646 -0.00000 -0.00049 0.00046 -0.00002 -0.77648 D19 -2.85715 -0.00001 -0.00110 0.00040 -0.00070 -2.85785 D20 -1.31133 -0.00003 -0.00065 0.00037 -0.00028 -1.31161 D21 2.88293 -0.00002 -0.00028 0.00044 0.00017 2.88310 D22 0.80224 -0.00003 -0.00089 0.00038 -0.00051 0.80173 D23 -3.13154 -0.00005 -0.00291 -0.00524 -0.00814 -3.13968 D24 0.96323 -0.00007 -0.00345 -0.00590 -0.00935 0.95388 D25 -0.99439 -0.00002 -0.00267 -0.00545 -0.00812 -1.00251 D26 0.00930 -0.00005 -0.00222 -0.00593 -0.00815 0.00115 D27 -2.17912 -0.00006 -0.00277 -0.00659 -0.00936 -2.18848 D28 2.14644 -0.00001 -0.00198 -0.00614 -0.00813 2.13832 D29 3.12838 -0.00000 0.00019 0.00036 0.00055 3.12893 D30 -0.01398 0.00000 0.00088 -0.00033 0.00054 -0.01344 Item Value Threshold Converged? Maximum Force 0.000211 0.002500 YES RMS Force 0.000060 0.001667 YES Maximum Displacement 0.018395 0.010000 NO RMS Displacement 0.005567 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.395228 0.000000 3 N 1.283859 2.321032 0.000000 4 C 3.250819 2.558129 4.166836 0.000000 5 C 2.466607 1.449142 3.580583 1.532245 0.000000 6 O 4.379027 3.677649 5.347371 1.210561 2.415095 7 N 1.409376 2.346063 2.404936 3.476732 2.774253 8 O 3.109886 2.755348 3.649901 1.348856 2.412095 9 C 2.428886 1.461076 2.696271 3.261302 2.467606 10 H 1.902095 3.185632 1.021540 4.882065 4.344256 11 H 2.725467 2.111433 3.986248 2.104278 1.092294 12 H 3.350860 2.078503 4.383864 2.119818 1.095736 13 H 2.022039 3.227427 2.558569 4.362100 3.777544 14 H 2.047080 2.559896 3.154840 3.749591 2.767703 15 H 4.020495 3.726668 4.491746 1.871918 3.235568 16 H 2.861877 2.134479 2.893744 3.154276 2.891575 17 H 2.593637 2.087553 2.459865 4.265187 3.370206 18 H 3.322468 2.085923 3.750010 3.501511 2.620166 6 7 8 9 10 6 O 0.000000 7 N 4.375770 0.000000 8 O 2.255276 3.605280 0.000000 9 C 4.369656 3.683724 3.158078 0.000000 10 H 6.010631 2.493039 4.344063 3.708130 0.000000 11 H 2.656484 2.468903 3.117520 3.388958 4.562841 12 H 2.689944 3.760413 3.113554 2.611452 5.224714 13 H 5.238200 1.013213 4.314587 4.442361 2.222899 14 H 4.517472 1.015655 4.194533 3.966480 3.291151 15 H 2.289099 4.383739 0.976076 4.067259 5.106597 16 H 4.250318 4.132598 2.667021 1.097213 3.895685 17 H 5.407686 3.936415 4.046309 1.089904 3.397650 18 H 4.431075 4.420688 3.695806 1.095198 4.745434 11 12 13 14 15 11 H 0.000000 12 H 1.745899 0.000000 13 H 3.451423 4.769978 0.000000 14 H 2.166008 3.587033 1.664868 0.000000 15 H 3.841380 3.849794 5.019434 4.988592 0.000000 16 H 3.911729 3.124937 4.831362 4.607595 3.454611 17 H 4.147157 3.552192 4.523806 4.231759 4.958243 18 H 3.546536 2.286714 5.268694 4.502839 4.539093 16 17 18 16 H 0.000000 17 H 1.769767 0.000000 18 H 1.789370 1.785185 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489332 -0.373592 0.027092 2 7 0 -0.619024 0.497633 -0.628799 3 7 0 -2.337976 0.083871 0.874929 4 6 0 1.751256 -0.127269 0.102839 5 6 0 0.709121 0.056802 -1.005243 6 8 0 2.885906 -0.489670 -0.113247 7 7 0 -1.306319 -1.725214 -0.327824 8 8 0 1.282034 0.153821 1.335816 9 6 0 -0.755837 1.917107 -0.310805 10 1 0 -2.983772 -0.650262 1.170800 11 1 0 0.680453 -0.896888 -1.536995 12 1 0 1.133217 0.780340 -1.710419 13 1 0 -2.016599 -2.325088 0.074986 14 1 0 -1.234805 -1.886688 -1.328007 15 1 0 2.021909 -0.008924 1.951303 16 1 0 -0.338330 2.165785 0.672925 17 1 0 -1.813970 2.178257 -0.304011 18 1 0 -0.239636 2.497940 -1.082574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5781341 1.1500525 1.0365569 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.1879578180 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) SCF Done: E(RB+HF-LYP) = -472.539474710 A.U. after 9 cycles Convg = 0.9925D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000412744 RMS 0.000061442 Step number 29 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.36D+00 RLast= 2.82D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00249 0.00611 0.00896 0.01082 Eigenvalues --- 0.01976 0.03028 0.03124 0.03533 0.03992 Eigenvalues --- 0.04871 0.05416 0.06989 0.07665 0.08419 Eigenvalues --- 0.11211 0.14458 0.15837 0.16030 0.16161 Eigenvalues --- 0.16243 0.16644 0.16937 0.17768 0.21493 Eigenvalues --- 0.22568 0.24390 0.24711 0.27514 0.32439 Eigenvalues --- 0.33829 0.34323 0.34705 0.34816 0.35517 Eigenvalues --- 0.36138 0.39415 0.42673 0.46864 0.51965 Eigenvalues --- 0.56550 0.60823 0.61474 0.68699 0.73405 Eigenvalues --- 0.81310 0.86748 0.981501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.22655 0.61248 -0.53946 -0.32512 -0.11461 DIIS coeff's: 0.16356 -0.03457 0.02717 -0.05006 0.03405 Cosine: 0.788 > 0.500 Length: 0.852 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01214068 RMS(Int)= 0.00005756 Iteration 2 RMS(Cart)= 0.00008705 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63660 -0.00007 -0.00054 -0.00019 -0.00073 2.63587 R2 2.42614 -0.00011 0.00072 0.00011 0.00083 2.42698 R3 2.66334 0.00041 -0.00158 0.00008 -0.00150 2.66183 R4 2.73848 0.00002 -0.00065 -0.00020 -0.00085 2.73763 R5 2.76103 0.00007 -0.00117 -0.00005 -0.00122 2.75981 R6 1.93043 -0.00005 0.00052 0.00018 0.00070 1.93113 R7 2.89552 -0.00001 -0.00030 -0.00009 -0.00039 2.89513 R8 2.28763 0.00003 -0.00008 -0.00001 -0.00010 2.28753 R9 2.54897 -0.00001 -0.00027 -0.00018 -0.00045 2.54852 R10 2.06414 0.00002 0.00037 0.00012 0.00049 2.06462 R11 2.07064 0.00000 0.00037 -0.00006 0.00032 2.07096 R12 1.91470 -0.00004 0.00031 -0.00009 0.00022 1.91491 R13 1.91931 -0.00003 0.00039 0.00001 0.00040 1.91971 R14 1.84452 0.00005 0.00031 0.00032 0.00062 1.84514 R15 2.07343 -0.00001 0.00058 0.00000 0.00058 2.07401 R16 2.05962 0.00000 0.00001 0.00002 0.00004 2.05966 R17 2.06962 -0.00000 -0.00018 0.00004 -0.00014 2.06948 A1 2.09470 -0.00006 -0.00009 -0.00017 -0.00026 2.09445 A2 1.98173 -0.00000 0.00047 -0.00010 0.00037 1.98209 A3 2.20663 0.00006 -0.00040 0.00026 -0.00014 2.20649 A4 2.09885 0.00003 -0.00044 -0.00052 -0.00098 2.09787 A5 2.03301 -0.00010 0.00000 -0.00014 -0.00017 2.03284 A6 2.02405 0.00008 0.00064 0.00076 0.00138 2.02544 A7 1.93165 0.00004 -0.00111 -0.00004 -0.00114 1.93051 A8 2.14643 -0.00003 0.00031 -0.00007 0.00024 2.14667 A9 1.98168 -0.00002 -0.00023 -0.00024 -0.00047 1.98121 A10 2.15508 0.00005 -0.00008 0.00031 0.00023 2.15531 A11 2.06239 -0.00001 0.00037 0.00011 0.00048 2.06287 A12 1.94766 0.00002 0.00028 0.00107 0.00135 1.94901 A13 1.89762 0.00001 0.00038 -0.00085 -0.00047 1.89715 A14 1.83902 -0.00001 0.00057 0.00004 0.00060 1.83962 A15 1.85615 0.00000 -0.00011 0.00052 0.00041 1.85656 A16 1.84771 -0.00001 -0.00176 -0.00103 -0.00279 1.84492 A17 1.95697 -0.00002 0.00052 -0.00018 0.00034 1.95730 A18 1.99281 -0.00001 0.00140 0.00038 0.00178 1.99459 A19 1.92488 0.00002 0.00009 -0.00002 0.00007 1.92495 A20 1.85248 0.00005 -0.00039 0.00026 -0.00013 1.85235 A21 1.96026 0.00003 0.00019 -0.00010 0.00010 1.96036 A22 1.90186 0.00001 0.00016 0.00024 0.00040 1.90226 A23 1.89414 -0.00005 0.00095 0.00004 0.00099 1.89513 A24 1.88549 -0.00000 -0.00078 -0.00021 -0.00099 1.88451 A25 1.90949 0.00002 -0.00108 0.00005 -0.00103 1.90846 A26 1.91230 -0.00001 0.00057 -0.00003 0.00054 1.91284 D1 2.58162 0.00007 0.00082 0.00307 0.00389 2.58550 D2 -0.01858 0.00002 0.00035 0.00264 0.00300 -0.01558 D3 -0.54432 0.00007 0.00199 0.00400 0.00599 -0.53833 D4 3.13867 0.00002 0.00152 0.00358 0.00510 -3.13941 D5 3.00547 0.00002 -0.00224 0.00122 -0.00102 3.00444 D6 -0.15397 0.00002 -0.00356 0.00015 -0.00341 -0.15738 D7 -3.02433 0.00002 -0.00339 -0.00058 -0.00398 -3.02831 D8 -0.81894 0.00003 -0.00166 -0.00045 -0.00210 -0.82104 D9 0.13411 0.00003 -0.00215 0.00043 -0.00172 0.13240 D10 2.33950 0.00003 -0.00041 0.00057 0.00016 2.33966 D11 -1.26595 0.00001 0.00571 0.00923 0.01493 -1.25102 D12 0.86962 0.00000 0.00703 0.01032 0.01735 0.88697 D13 2.90116 0.00001 0.00527 0.00916 0.01443 2.91559 D14 1.33689 0.00001 0.00598 0.00938 0.01536 1.35225 D15 -2.81072 -0.00000 0.00730 0.01047 0.01778 -2.79294 D16 -0.77918 0.00000 0.00554 0.00931 0.01486 -0.76432 D17 1.31200 0.00001 -0.00481 0.00089 -0.00391 1.30809 D18 -0.77648 -0.00001 -0.00407 0.00105 -0.00301 -0.77949 D19 -2.85785 0.00002 -0.00539 0.00092 -0.00446 -2.86231 D20 -1.31161 -0.00003 -0.00492 0.00088 -0.00404 -1.31565 D21 2.88310 -0.00005 -0.00417 0.00104 -0.00314 2.87996 D22 0.80173 -0.00001 -0.00550 0.00091 -0.00459 0.79714 D23 -3.13968 -0.00003 -0.00602 -0.01236 -0.01838 3.12513 D24 0.95388 -0.00004 -0.00713 -0.01391 -0.02105 0.93283 D25 -1.00251 -0.00002 -0.00536 -0.01299 -0.01834 -1.02085 D26 0.00115 -0.00007 -0.00477 -0.01394 -0.01871 -0.01756 D27 -2.18848 -0.00008 -0.00588 -0.01549 -0.02138 -2.20986 D28 2.13832 -0.00007 -0.00411 -0.01457 -0.01867 2.11965 D29 3.12893 0.00001 0.00041 0.00086 0.00126 3.13019 D30 -0.01344 -0.00003 0.00167 -0.00074 0.00093 -0.01251 Item Value Threshold Converged? Maximum Force 0.000413 0.002500 YES RMS Force 0.000061 0.001667 YES Maximum Displacement 0.041937 0.010000 NO RMS Displacement 0.012145 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.394842 0.000000 3 N 1.284301 2.320897 0.000000 4 C 3.242487 2.557934 4.163260 0.000000 5 C 2.465186 1.448693 3.580442 1.532038 0.000000 6 O 4.367028 3.677344 5.340801 1.210509 2.415020 7 N 1.408581 2.345355 2.404521 3.456487 2.770759 8 O 3.104109 2.754941 3.648666 1.348620 2.411358 9 C 2.427882 1.460430 2.695214 3.270208 2.467743 10 H 1.902024 3.185233 1.021908 4.874521 4.343322 11 H 2.731161 2.112177 3.992832 2.104745 1.092552 12 H 3.350865 2.077899 4.382483 2.120071 1.095904 13 H 2.021642 3.227110 2.558181 4.340085 3.774128 14 H 2.047670 2.561620 3.155699 3.729624 2.764631 15 H 4.012228 3.726506 4.488533 1.871865 3.235205 16 H 2.859466 2.134214 2.890739 3.167995 2.893974 17 H 2.594058 2.087294 2.459909 4.272388 3.369927 18 H 3.322492 2.086028 3.749660 3.512113 2.619996 6 7 8 9 10 6 O 0.000000 7 N 4.347122 0.000000 8 O 2.255156 3.589438 0.000000 9 C 4.382500 3.682211 3.164085 0.000000 10 H 5.997732 2.492029 4.340067 3.707409 0.000000 11 H 2.650266 2.476490 3.124667 3.387316 4.569714 12 H 2.696534 3.762860 3.106665 2.606338 5.224062 13 H 5.205567 1.013329 4.296504 4.441316 2.221670 14 H 4.487548 1.015867 4.180227 3.968483 3.290249 15 H 2.289012 4.361877 0.976405 4.076532 5.098855 16 H 4.269349 4.128620 2.677159 1.097518 3.892968 17 H 5.417995 3.937001 4.052577 1.089924 3.398333 18 H 4.448589 4.420854 3.700747 1.095122 4.745561 11 12 13 14 15 11 H 0.000000 12 H 1.744396 0.000000 13 H 3.459174 4.772495 0.000000 14 H 2.166571 3.594360 1.665177 0.000000 15 H 3.847295 3.844874 4.993238 4.968111 0.000000 16 H 3.915630 3.118788 4.826699 4.607380 3.469288 17 H 4.144489 3.548544 4.525510 4.235617 4.967430 18 H 3.540840 2.281071 5.269631 4.507284 4.548629 16 17 18 16 H 0.000000 17 H 1.769396 0.000000 18 H 1.788906 1.785476 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482263 -0.382850 0.022598 2 7 0 -0.622822 0.504392 -0.625280 3 7 0 -2.339043 0.057643 0.871905 4 6 0 1.748588 -0.120217 0.102252 5 6 0 0.709652 0.081665 -1.005446 6 8 0 2.881331 -0.487458 -0.115373 7 7 0 -1.278731 -1.729048 -0.338547 8 8 0 1.278667 0.151671 1.336768 9 6 0 -0.777216 1.918590 -0.295035 10 1 0 -2.975764 -0.687860 1.160191 11 1 0 0.691365 -0.858883 -1.561059 12 1 0 1.131077 0.824046 -1.692671 13 1 0 -1.979455 -2.342013 0.061572 14 1 0 -1.203199 -1.886255 -1.339330 15 1 0 2.016859 -0.020872 1.952128 16 1 0 -0.366466 2.163175 0.692897 17 1 0 -1.838280 2.167674 -0.289195 18 1 0 -0.264513 2.513243 -1.058458 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5729096 1.1544232 1.0387738 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.3801741656 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539480001 A.U. after 11 cycles Convg = 0.7085D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000851280 RMS 0.000157475 Step number 30 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 6.34D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00057 0.00238 0.00619 0.00861 0.01037 Eigenvalues --- 0.01921 0.03013 0.03140 0.03566 0.03976 Eigenvalues --- 0.04877 0.05358 0.07208 0.07664 0.08594 Eigenvalues --- 0.11148 0.14441 0.15728 0.16018 0.16150 Eigenvalues --- 0.16295 0.16674 0.16970 0.17720 0.21213 Eigenvalues --- 0.22720 0.24333 0.24712 0.27501 0.32436 Eigenvalues --- 0.33813 0.34339 0.34749 0.34913 0.35661 Eigenvalues --- 0.36017 0.39486 0.42414 0.47948 0.49995 Eigenvalues --- 0.55344 0.60817 0.61455 0.67302 0.73621 Eigenvalues --- 0.80542 0.90020 0.982461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: -0.90738 4.79354 -2.24995 -0.57138 -0.15730 DIIS coeff's: -0.01529 0.10776 Cosine: 0.742 > 0.500 Length: 0.456 GDIIS step was calculated using 7 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00401767 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63587 0.00018 0.00014 -0.00043 -0.00028 2.63558 R2 2.42698 -0.00045 -0.00002 0.00007 0.00005 2.42703 R3 2.66183 0.00085 -0.00003 0.00044 0.00041 2.66224 R4 2.73763 0.00028 -0.00006 -0.00031 -0.00037 2.73726 R5 2.75981 0.00043 -0.00004 -0.00022 -0.00026 2.75955 R6 1.93113 -0.00031 0.00004 0.00018 0.00022 1.93135 R7 2.89513 0.00002 0.00018 -0.00020 -0.00001 2.89512 R8 2.28753 0.00013 -0.00002 -0.00003 -0.00005 2.28748 R9 2.54852 0.00017 0.00007 -0.00027 -0.00020 2.54832 R10 2.06462 -0.00007 0.00004 0.00022 0.00026 2.06488 R11 2.07096 -0.00007 0.00005 0.00012 0.00017 2.07113 R12 1.91491 -0.00016 0.00016 -0.00014 0.00002 1.91493 R13 1.91971 -0.00023 0.00013 -0.00001 0.00012 1.91983 R14 1.84514 -0.00026 -0.00001 0.00042 0.00041 1.84555 R15 2.07401 -0.00013 0.00009 0.00017 0.00026 2.07427 R16 2.05966 0.00001 -0.00005 -0.00005 -0.00010 2.05956 R17 2.06948 0.00002 -0.00004 0.00003 -0.00001 2.06947 A1 2.09445 -0.00005 -0.00019 -0.00002 -0.00021 2.09423 A2 1.98209 -0.00003 0.00041 -0.00007 0.00033 1.98242 A3 2.20649 0.00008 -0.00021 0.00008 -0.00013 2.20636 A4 2.09787 0.00009 0.00032 -0.00030 0.00002 2.09789 A5 2.03284 -0.00010 -0.00057 -0.00007 -0.00064 2.03221 A6 2.02544 0.00002 -0.00079 0.00108 0.00028 2.02572 A7 1.93051 0.00017 -0.00006 -0.00012 -0.00018 1.93033 A8 2.14667 -0.00003 -0.00006 -0.00011 -0.00017 2.14649 A9 1.98121 -0.00001 0.00010 -0.00029 -0.00018 1.98103 A10 2.15531 0.00004 -0.00004 0.00040 0.00036 2.15566 A11 2.06287 -0.00008 0.00033 0.00032 0.00064 2.06351 A12 1.94901 0.00003 -0.00054 0.00113 0.00058 1.94959 A13 1.89715 -0.00002 0.00069 -0.00066 0.00003 1.89717 A14 1.83962 -0.00001 -0.00010 -0.00010 -0.00021 1.83942 A15 1.85656 0.00002 -0.00041 0.00048 0.00007 1.85663 A16 1.84492 0.00008 0.00001 -0.00139 -0.00138 1.84353 A17 1.95730 -0.00001 -0.00017 -0.00010 -0.00027 1.95704 A18 1.99459 -0.00008 -0.00039 0.00050 0.00011 1.99470 A19 1.92495 0.00005 -0.00056 0.00048 -0.00007 1.92488 A20 1.85235 0.00009 -0.00002 0.00035 0.00033 1.85268 A21 1.96036 0.00001 0.00023 0.00029 0.00053 1.96088 A22 1.90226 -0.00001 0.00000 -0.00003 -0.00002 1.90224 A23 1.89513 -0.00014 -0.00021 0.00020 -0.00002 1.89512 A24 1.88451 0.00005 -0.00012 -0.00023 -0.00034 1.88417 A25 1.90846 0.00011 -0.00006 -0.00022 -0.00028 1.90817 A26 1.91284 -0.00003 0.00016 -0.00002 0.00014 1.91298 D1 2.58550 0.00008 -0.00295 0.00461 0.00166 2.58717 D2 -0.01558 0.00006 -0.00067 0.00290 0.00223 -0.01336 D3 -0.53833 0.00006 -0.00302 0.00528 0.00227 -0.53606 D4 -3.13941 0.00003 -0.00074 0.00357 0.00283 -3.13658 D5 3.00444 0.00008 -0.00025 0.00006 -0.00019 3.00425 D6 -0.15738 0.00011 -0.00017 -0.00070 -0.00087 -0.15825 D7 -3.02831 0.00007 0.00493 -0.00228 0.00265 -3.02566 D8 -0.82104 0.00007 0.00369 -0.00128 0.00241 -0.81864 D9 0.13240 0.00004 0.00486 -0.00156 0.00330 0.13570 D10 2.33966 0.00004 0.00362 -0.00056 0.00306 2.34272 D11 -1.25102 -0.00001 -0.00539 0.01032 0.00493 -1.24609 D12 0.88697 -0.00006 -0.00577 0.01145 0.00568 0.89265 D13 2.91559 0.00004 -0.00565 0.00999 0.00434 2.91994 D14 1.35225 -0.00002 -0.00759 0.01169 0.00410 1.35635 D15 -2.79294 -0.00007 -0.00797 0.01281 0.00485 -2.78809 D16 -0.76432 0.00003 -0.00785 0.01136 0.00351 -0.76081 D17 1.30809 0.00003 -0.00019 0.00197 0.00177 1.30986 D18 -0.77949 -0.00004 -0.00020 0.00208 0.00188 -0.77761 D19 -2.86231 0.00008 -0.00027 0.00201 0.00174 -2.86057 D20 -1.31565 -0.00002 0.00163 0.00074 0.00238 -1.31327 D21 2.87996 -0.00009 0.00162 0.00086 0.00249 2.88245 D22 0.79714 0.00003 0.00156 0.00079 0.00235 0.79948 D23 3.12513 0.00001 0.01075 -0.01741 -0.00665 3.11847 D24 0.93283 0.00004 0.01135 -0.01907 -0.00773 0.92510 D25 -1.02085 -0.00005 0.01155 -0.01767 -0.00612 -1.02697 D26 -0.01756 -0.00013 0.01230 -0.01940 -0.00710 -0.02466 D27 -2.20986 -0.00010 0.01290 -0.02107 -0.00817 -2.21803 D28 2.11965 -0.00019 0.01310 -0.01966 -0.00656 2.11309 D29 3.13019 0.00004 -0.00085 0.00100 0.00015 3.13034 D30 -0.01251 -0.00010 0.00071 -0.00101 -0.00030 -0.01280 Item Value Threshold Converged? Maximum Force 0.000851 0.002500 YES RMS Force 0.000157 0.001667 YES Maximum Displacement 0.014531 0.010000 NO RMS Displacement 0.004018 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.394691 0.000000 3 N 1.284330 2.320647 0.000000 4 C 3.240514 2.558252 4.163041 0.000000 5 C 2.464902 1.448497 3.580426 1.532031 0.000000 6 O 4.363582 3.677389 5.339485 1.210484 2.414880 7 N 1.408797 2.345664 2.404663 3.450699 2.770358 8 O 3.103711 2.755469 3.650176 1.348515 2.411122 9 C 2.427161 1.460293 2.693944 3.272967 2.467679 10 H 1.902027 3.185037 1.022027 4.873098 4.343246 11 H 2.733472 2.112518 3.995286 2.104678 1.092690 12 H 3.351039 2.077816 4.382021 2.120187 1.095996 13 H 2.021666 3.227094 2.558202 4.335455 3.774055 14 H 2.047980 2.561382 3.156622 3.720915 2.761806 15 H 4.010915 3.727220 4.489406 1.872153 3.235370 16 H 2.859934 2.134566 2.891881 3.170754 2.893411 17 H 2.592475 2.087118 2.456284 4.274047 3.369985 18 H 3.321737 2.085893 3.747985 3.517472 2.620903 6 7 8 9 10 6 O 0.000000 7 N 4.338113 0.000000 8 O 2.255256 3.585813 0.000000 9 C 4.386648 3.682045 3.165402 0.000000 10 H 5.994439 2.491984 4.340779 3.706356 0.000000 11 H 2.647459 2.479988 3.127157 3.386944 4.572563 12 H 2.698544 3.764350 3.104222 2.605167 5.224002 13 H 5.197242 1.013339 4.294534 4.440708 2.221433 14 H 4.474714 1.015930 4.174565 3.968855 3.291363 15 H 2.289612 4.356031 0.976621 4.079176 5.098312 16 H 4.273778 4.128464 2.678675 1.097655 3.894080 17 H 5.420915 3.936699 4.052702 1.089870 3.395226 18 H 4.456511 4.421112 3.703670 1.095115 4.744062 11 12 13 14 15 11 H 0.000000 12 H 1.743664 0.000000 13 H 3.462896 4.773890 0.000000 14 H 2.164895 3.595008 1.665196 0.000000 15 H 3.849473 3.843471 4.988792 4.960131 0.000000 16 H 3.915995 3.115393 4.826963 4.607176 3.472453 17 H 4.144311 3.548761 4.524054 4.237388 4.968541 18 H 3.539684 2.280906 5.269154 4.507738 4.553668 16 17 18 16 H 0.000000 17 H 1.769244 0.000000 18 H 1.788832 1.785512 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480366 -0.385722 0.021461 2 7 0 -0.624174 0.505584 -0.624814 3 7 0 -2.340129 0.050775 0.869859 4 6 0 1.748047 -0.117844 0.102205 5 6 0 0.709767 0.088465 -1.005284 6 8 0 2.879861 -0.487458 -0.116096 7 7 0 -1.270134 -1.731230 -0.339262 8 8 0 1.278587 0.153616 1.336875 9 6 0 -0.784071 1.918278 -0.291369 10 1 0 -2.974079 -0.697733 1.156879 11 1 0 0.695257 -0.848448 -1.567382 12 1 0 1.130330 0.835762 -1.687838 13 1 0 -1.970287 -2.346789 0.057888 14 1 0 -1.190033 -1.888000 -1.339822 15 1 0 2.016164 -0.021606 1.952559 16 1 0 -0.372717 2.163162 0.696389 17 1 0 -1.846147 2.162694 -0.283012 18 1 0 -0.275284 2.516713 -1.054448 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5716112 1.1555647 1.0391306 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4171376293 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) SCF Done: E(RB+HF-LYP) = -472.539482333 A.U. after 9 cycles Convg = 0.5820D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000663116 RMS 0.000171938 Step number 31 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.27D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00041 0.00238 0.00616 0.00839 0.01001 Eigenvalues --- 0.01889 0.03009 0.03136 0.03625 0.03956 Eigenvalues --- 0.04899 0.05264 0.07415 0.07680 0.08625 Eigenvalues --- 0.11200 0.14399 0.15582 0.15993 0.16132 Eigenvalues --- 0.16339 0.16810 0.16973 0.17588 0.21023 Eigenvalues --- 0.22886 0.24578 0.24964 0.27617 0.32426 Eigenvalues --- 0.33898 0.34359 0.34762 0.35078 0.35775 Eigenvalues --- 0.36363 0.39509 0.42088 0.47348 0.50145 Eigenvalues --- 0.54690 0.60789 0.61473 0.66765 0.73942 Eigenvalues --- 0.80437 0.93675 0.986461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 1.75700 -0.44931 -1.34503 1.03734 Cosine: 0.999 > 0.500 Length: 1.090 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01273550 RMS(Int)= 0.00009016 Iteration 2 RMS(Cart)= 0.00013647 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63558 0.00034 -0.00011 -0.00040 -0.00051 2.63508 R2 2.42703 -0.00044 -0.00012 0.00016 0.00004 2.42707 R3 2.66224 0.00066 0.00068 0.00015 0.00084 2.66308 R4 2.73726 0.00034 -0.00013 -0.00026 -0.00039 2.73687 R5 2.75955 0.00054 0.00007 -0.00023 -0.00016 2.75940 R6 1.93135 -0.00040 0.00003 0.00021 0.00024 1.93159 R7 2.89512 0.00001 0.00006 -0.00023 -0.00017 2.89494 R8 2.28748 0.00015 -0.00002 -0.00004 -0.00005 2.28743 R9 2.54832 0.00022 -0.00008 -0.00029 -0.00037 2.54795 R10 2.06488 -0.00012 0.00010 0.00028 0.00039 2.06527 R11 2.07113 -0.00011 0.00009 0.00020 0.00029 2.07142 R12 1.91493 -0.00016 -0.00003 -0.00005 -0.00009 1.91485 R13 1.91983 -0.00028 0.00001 0.00002 0.00003 1.91986 R14 1.84555 -0.00046 0.00021 0.00038 0.00059 1.84613 R15 2.07427 -0.00020 0.00006 0.00018 0.00024 2.07451 R16 2.05956 0.00002 -0.00006 -0.00003 -0.00010 2.05946 R17 2.06947 0.00003 0.00001 -0.00001 -0.00000 2.06946 A1 2.09423 0.00009 -0.00007 0.00010 0.00003 2.09426 A2 1.98242 -0.00013 0.00020 -0.00006 0.00014 1.98256 A3 2.20636 0.00004 -0.00013 -0.00007 -0.00020 2.20617 A4 2.09789 -0.00002 0.00025 -0.00066 -0.00041 2.09748 A5 2.03221 0.00008 -0.00041 -0.00010 -0.00051 2.03170 A6 2.02572 -0.00004 -0.00000 0.00122 0.00122 2.02694 A7 1.93033 0.00020 0.00011 -0.00013 -0.00002 1.93031 A8 2.14649 0.00001 -0.00016 0.00008 -0.00008 2.14642 A9 1.98103 0.00001 -0.00009 -0.00036 -0.00045 1.98057 A10 2.15566 -0.00002 0.00025 0.00027 0.00052 2.15619 A11 2.06351 -0.00017 0.00037 0.00017 0.00054 2.06405 A12 1.94959 0.00003 0.00025 0.00125 0.00151 1.95110 A13 1.89717 -0.00003 0.00010 -0.00070 -0.00060 1.89657 A14 1.83942 0.00003 -0.00027 0.00015 -0.00011 1.83930 A15 1.85663 0.00006 0.00001 0.00044 0.00045 1.85708 A16 1.84353 0.00012 -0.00059 -0.00155 -0.00214 1.84140 A17 1.95704 0.00001 -0.00034 0.00000 -0.00034 1.95670 A18 1.99470 -0.00007 -0.00034 0.00090 0.00056 1.99526 A19 1.92488 0.00004 -0.00012 0.00048 0.00037 1.92525 A20 1.85268 0.00005 0.00028 0.00034 0.00062 1.85330 A21 1.96088 -0.00008 0.00031 -0.00003 0.00028 1.96116 A22 1.90224 -0.00001 -0.00004 0.00004 -0.00001 1.90223 A23 1.89512 -0.00011 -0.00010 0.00036 0.00027 1.89538 A24 1.88417 0.00010 -0.00005 -0.00021 -0.00026 1.88390 A25 1.90817 0.00014 -0.00006 -0.00028 -0.00035 1.90783 A26 1.91298 -0.00004 -0.00006 0.00013 0.00007 1.91305 D1 2.58717 0.00007 0.00107 0.00505 0.00612 2.59329 D2 -0.01336 0.00005 0.00139 0.00377 0.00516 -0.00819 D3 -0.53606 0.00005 0.00103 0.00679 0.00782 -0.52824 D4 -3.13658 0.00003 0.00135 0.00552 0.00687 -3.12972 D5 3.00425 0.00011 -0.00009 0.00096 0.00087 3.00512 D6 -0.15825 0.00014 -0.00004 -0.00103 -0.00107 -0.15932 D7 -3.02566 0.00005 0.00283 -0.00186 0.00097 -3.02469 D8 -0.81864 0.00006 0.00209 -0.00044 0.00165 -0.81699 D9 0.13570 0.00003 0.00278 0.00002 0.00280 0.13850 D10 2.34272 0.00003 0.00204 0.00144 0.00348 2.34620 D11 -1.24609 -0.00004 0.00103 0.01349 0.01452 -1.23157 D12 0.89265 -0.00011 0.00118 0.01496 0.01614 0.90879 D13 2.91994 0.00003 0.00067 0.01336 0.01403 2.93397 D14 1.35635 0.00001 0.00059 0.01438 0.01496 1.37131 D15 -2.78809 -0.00005 0.00074 0.01584 0.01659 -2.77151 D16 -0.76081 0.00009 0.00023 0.01425 0.01448 -0.74633 D17 1.30986 0.00001 0.00062 0.00062 0.00125 1.31110 D18 -0.77761 -0.00006 0.00052 0.00088 0.00140 -0.77620 D19 -2.86057 0.00006 0.00067 0.00050 0.00117 -2.85941 D20 -1.31327 -0.00001 0.00084 -0.00003 0.00081 -1.31246 D21 2.88245 -0.00008 0.00074 0.00023 0.00097 2.88342 D22 0.79948 0.00003 0.00089 -0.00016 0.00074 0.80022 D23 3.11847 0.00003 -0.00224 -0.02229 -0.02453 3.09394 D24 0.92510 0.00008 -0.00262 -0.02423 -0.02685 0.89825 D25 -1.02697 -0.00008 -0.00185 -0.02274 -0.02459 -1.05156 D26 -0.02466 -0.00013 -0.00267 -0.02475 -0.02742 -0.05208 D27 -2.21803 -0.00007 -0.00305 -0.02669 -0.02974 -2.24777 D28 2.11309 -0.00024 -0.00228 -0.02520 -0.02748 2.08561 D29 3.13034 0.00005 -0.00007 0.00135 0.00128 3.13161 D30 -0.01280 -0.00010 -0.00050 -0.00113 -0.00163 -0.01444 Item Value Threshold Converged? Maximum Force 0.000663 0.002500 YES RMS Force 0.000172 0.001667 YES Maximum Displacement 0.053144 0.010000 NO RMS Displacement 0.012742 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.394422 0.000000 3 N 1.284350 2.320446 0.000000 4 C 3.233348 2.558406 4.161702 0.000000 5 C 2.464198 1.448291 3.581092 1.531939 0.000000 6 O 4.350790 3.677070 5.333646 1.210456 2.414722 7 N 1.409240 2.345917 2.404961 3.430625 2.767554 8 O 3.103781 2.755917 3.655915 1.348319 2.410527 9 C 2.426478 1.460209 2.693002 3.282198 2.468373 10 H 1.902127 3.184952 1.022154 4.867194 4.343231 11 H 2.739813 2.113542 4.002167 2.104658 1.092894 12 H 3.351372 2.077317 4.380900 2.120555 1.096147 13 H 2.021801 3.227018 2.558265 4.315909 3.771649 14 H 2.048743 2.561702 3.157986 3.696307 2.755151 15 H 4.007042 3.727777 4.492144 1.872628 3.235471 16 H 2.860046 2.134781 2.893947 3.182411 2.894219 17 H 2.591187 2.087003 2.452453 4.280685 3.370409 18 H 3.321183 2.086011 3.746513 3.531451 2.622534 6 7 8 9 10 6 O 0.000000 7 N 4.305748 0.000000 8 O 2.255372 3.577526 0.000000 9 C 4.401256 3.681993 3.167840 0.000000 10 H 5.980915 2.492169 4.344317 3.705872 0.000000 11 H 2.638673 2.488267 3.136487 3.385967 4.580206 12 H 2.707224 3.767354 3.094137 2.600548 5.223838 13 H 5.163020 1.013294 4.288023 4.440386 2.221366 14 H 4.435762 1.015947 4.162954 3.970698 3.292929 15 H 2.290593 4.339629 0.976932 4.085820 5.096690 16 H 4.292289 4.126862 2.682196 1.097781 3.895747 17 H 5.431890 3.937722 4.054615 1.089819 3.392838 18 H 4.480057 4.421944 3.706711 1.095113 4.743141 11 12 13 14 15 11 H 0.000000 12 H 1.742534 0.000000 13 H 3.471333 4.776688 0.000000 14 H 2.161909 3.599004 1.665385 0.000000 15 H 3.857203 3.836658 4.972646 4.940542 0.000000 16 H 3.918560 3.106483 4.825804 4.606688 3.481736 17 H 4.142811 3.546772 4.524316 4.242286 4.973629 18 H 3.535107 2.277344 5.269455 4.510269 4.563143 16 17 18 16 H 0.000000 17 H 1.769136 0.000000 18 H 1.788713 1.785514 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474077 -0.395430 0.019199 2 7 0 -0.628556 0.508493 -0.623008 3 7 0 -2.343188 0.027880 0.864782 4 6 0 1.745639 -0.110575 0.101832 5 6 0 0.709727 0.108070 -1.005379 6 8 0 2.873516 -0.491646 -0.116988 7 7 0 -1.241813 -1.738121 -0.340229 8 8 0 1.279531 0.167530 1.336079 9 6 0 -0.806035 1.917553 -0.283503 10 1 0 -2.966911 -0.730236 1.149439 11 1 0 0.705852 -0.817965 -1.585778 12 1 0 1.126750 0.870710 -1.673220 13 1 0 -1.935165 -2.363659 0.053130 14 1 0 -1.152973 -1.894208 -1.340176 15 1 0 2.015060 -0.015203 1.952522 16 1 0 -0.397070 2.163774 0.705055 17 1 0 -1.871069 2.148419 -0.273174 18 1 0 -0.305475 2.525825 -1.044237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5655047 1.1597059 1.0403875 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.5247835765 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539492612 A.U. after 11 cycles Convg = 0.7970D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000763641 RMS 0.000203126 Step number 32 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 7.69D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00227 0.00618 0.00771 0.00967 Eigenvalues --- 0.01868 0.02975 0.03139 0.03621 0.03931 Eigenvalues --- 0.04863 0.05115 0.07555 0.07637 0.07922 Eigenvalues --- 0.11780 0.14324 0.15414 0.15980 0.16114 Eigenvalues --- 0.16382 0.16850 0.16975 0.17643 0.20921 Eigenvalues --- 0.22788 0.24688 0.26755 0.27784 0.32391 Eigenvalues --- 0.33939 0.34370 0.34760 0.35031 0.35283 Eigenvalues --- 0.37585 0.39083 0.42625 0.43598 0.54221 Eigenvalues --- 0.56603 0.60663 0.61621 0.68846 0.74081 Eigenvalues --- 0.80069 0.97393 3.591731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.47783 1.44529 -2.35027 1.42716 Cosine: 0.514 > 0.500 Length: 0.729 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00703995 RMS(Int)= 0.00002272 Iteration 2 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63508 0.00049 0.00104 -0.00133 -0.00029 2.63479 R2 2.42707 -0.00044 -0.00116 0.00021 -0.00095 2.42612 R3 2.66308 0.00033 0.00208 0.00141 0.00350 2.66657 R4 2.73687 0.00039 0.00107 -0.00087 0.00021 2.73708 R5 2.75940 0.00062 0.00159 -0.00038 0.00121 2.76060 R6 1.93159 -0.00052 -0.00091 0.00034 -0.00058 1.93101 R7 2.89494 0.00001 0.00064 -0.00044 0.00019 2.89514 R8 2.28743 0.00015 0.00012 -0.00005 0.00007 2.28750 R9 2.54795 0.00035 0.00065 -0.00068 -0.00004 2.54792 R10 2.06527 -0.00018 -0.00066 0.00062 -0.00004 2.06523 R11 2.07142 -0.00017 -0.00044 0.00043 -0.00001 2.07141 R12 1.91485 -0.00012 -0.00025 -0.00012 -0.00037 1.91448 R13 1.91986 -0.00033 -0.00048 0.00008 -0.00040 1.91946 R14 1.84613 -0.00076 -0.00082 0.00090 0.00008 1.84622 R15 2.07451 -0.00026 -0.00071 0.00017 -0.00054 2.07397 R16 2.05946 0.00003 -0.00010 0.00014 0.00004 2.05950 R17 2.06946 0.00003 0.00020 -0.00010 0.00010 2.06956 A1 2.09426 0.00017 0.00016 -0.00018 -0.00002 2.09424 A2 1.98256 -0.00016 -0.00029 0.00031 0.00002 1.98259 A3 2.20617 -0.00001 0.00019 -0.00020 -0.00001 2.20616 A4 2.09748 -0.00012 0.00164 -0.00003 0.00161 2.09909 A5 2.03170 0.00023 -0.00008 -0.00023 -0.00031 2.03138 A6 2.02694 -0.00009 -0.00235 0.00341 0.00106 2.02800 A7 1.93031 0.00020 0.00148 -0.00002 0.00146 1.93177 A8 2.14642 0.00007 -0.00047 0.00018 -0.00029 2.14613 A9 1.98057 0.00003 0.00074 -0.00094 -0.00021 1.98036 A10 2.15619 -0.00010 -0.00027 0.00075 0.00048 2.15667 A11 2.06405 -0.00026 -0.00037 0.00000 -0.00036 2.06368 A12 1.95110 0.00004 -0.00217 0.00231 0.00015 1.95124 A13 1.89657 -0.00006 0.00101 -0.00075 0.00026 1.89683 A14 1.83930 0.00008 -0.00099 0.00016 -0.00082 1.83848 A15 1.85708 0.00010 -0.00075 0.00094 0.00019 1.85726 A16 1.84140 0.00017 0.00382 -0.00312 0.00071 1.84210 A17 1.95670 0.00003 -0.00055 -0.00085 -0.00140 1.95529 A18 1.99526 -0.00004 -0.00273 0.00105 -0.00167 1.99358 A19 1.92525 -0.00000 -0.00036 0.00041 0.00005 1.92530 A20 1.85330 -0.00003 0.00016 0.00087 0.00103 1.85434 A21 1.96116 -0.00015 0.00021 -0.00032 -0.00011 1.96105 A22 1.90223 -0.00003 -0.00059 0.00049 -0.00010 1.90213 A23 1.89538 -0.00012 -0.00157 0.00076 -0.00081 1.89457 A24 1.88390 0.00015 0.00123 -0.00025 0.00098 1.88489 A25 1.90783 0.00018 0.00138 -0.00056 0.00083 1.90865 A26 1.91305 -0.00003 -0.00068 -0.00013 -0.00081 1.91224 D1 2.59329 0.00006 -0.00721 0.01466 0.00745 2.60074 D2 -0.00819 0.00005 -0.00492 0.00746 0.00254 -0.00566 D3 -0.52824 0.00003 -0.01054 0.01814 0.00760 -0.52064 D4 -3.12972 0.00002 -0.00826 0.01094 0.00268 -3.12704 D5 3.00512 0.00014 0.00083 0.00262 0.00345 3.00858 D6 -0.15932 0.00017 0.00462 -0.00133 0.00329 -0.15603 D7 -3.02469 0.00007 0.00762 -0.00229 0.00533 -3.01936 D8 -0.81699 0.00005 0.00437 -0.00157 0.00279 -0.81420 D9 0.13850 0.00003 0.00403 0.00145 0.00548 0.14398 D10 2.34620 0.00002 0.00078 0.00217 0.00295 2.34915 D11 -1.23157 -0.00007 -0.02434 0.01767 -0.00667 -1.23824 D12 0.90879 -0.00014 -0.02794 0.01997 -0.00798 0.90081 D13 2.93397 0.00005 -0.02391 0.01703 -0.00688 2.92709 D14 1.37131 0.00003 -0.02595 0.02378 -0.00217 1.36914 D15 -2.77151 -0.00004 -0.02956 0.02608 -0.00348 -2.77499 D16 -0.74633 0.00015 -0.02552 0.02314 -0.00238 -0.74871 D17 1.31110 -0.00001 0.00657 -0.00928 -0.00272 1.30839 D18 -0.77620 -0.00008 0.00529 -0.00910 -0.00381 -0.78001 D19 -2.85941 0.00004 0.00737 -0.00967 -0.00230 -2.86171 D20 -1.31246 -0.00000 0.00754 -0.01517 -0.00762 -1.32008 D21 2.88342 -0.00007 0.00626 -0.01498 -0.00872 2.87470 D22 0.80022 0.00005 0.00834 -0.01555 -0.00721 0.79301 D23 3.09394 0.00004 0.03290 -0.03884 -0.00594 3.08800 D24 0.89825 0.00011 0.03693 -0.04210 -0.00517 0.89308 D25 -1.05156 -0.00015 0.03337 -0.03906 -0.00569 -1.05725 D26 -0.05208 -0.00011 0.03447 -0.04366 -0.00919 -0.06127 D27 -2.24777 -0.00004 0.03850 -0.04692 -0.00842 -2.25619 D28 2.08561 -0.00030 0.03494 -0.04388 -0.00894 2.07667 D29 3.13161 0.00005 -0.00234 0.00225 -0.00008 3.13153 D30 -0.01444 -0.00010 -0.00075 -0.00260 -0.00336 -0.01779 Item Value Threshold Converged? Maximum Force 0.000764 0.002500 YES RMS Force 0.000203 0.001667 YES Maximum Displacement 0.020722 0.010000 NO RMS Displacement 0.007042 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.394269 0.000000 3 N 1.283848 2.319872 0.000000 4 C 3.237684 2.558313 4.168842 0.000000 5 C 2.465303 1.448400 3.582943 1.532042 0.000000 6 O 4.352940 3.676864 5.339282 1.210494 2.414661 7 N 1.411090 2.347360 2.406184 3.433361 2.768020 8 O 3.114634 2.755646 3.670590 1.348299 2.410434 9 C 2.426661 1.460847 2.692532 3.282285 2.469822 10 H 1.902403 3.184999 1.021849 4.874050 4.345055 11 H 2.738712 2.113724 4.001102 2.104103 1.092874 12 H 3.351606 2.077594 4.381896 2.120784 1.096141 13 H 2.022374 3.227233 2.558683 4.322420 3.772620 14 H 2.049161 2.560906 3.158597 3.691734 2.749509 15 H 4.016587 3.727528 4.506386 1.873341 3.235947 16 H 2.858814 2.135046 2.892233 3.186494 2.898921 17 H 2.592604 2.087500 2.453821 4.282336 3.370584 18 H 3.321222 2.086015 3.746126 3.525798 2.620926 6 7 8 9 10 6 O 0.000000 7 N 4.304224 0.000000 8 O 2.255677 3.589970 0.000000 9 C 4.403302 3.684061 3.161876 0.000000 10 H 5.985608 2.493982 4.360432 3.705648 0.000000 11 H 2.636122 2.485732 3.138611 3.387750 4.579159 12 H 2.709227 3.766957 3.090901 2.603289 5.224691 13 H 5.165404 1.013100 4.306853 4.441102 2.222702 14 H 4.426198 1.015733 4.168011 3.971335 3.295874 15 H 2.292082 4.350305 0.976975 4.080916 5.112402 16 H 4.299593 4.127050 2.676297 1.097496 3.892846 17 H 5.434380 3.941134 4.054438 1.089840 3.394999 18 H 4.477248 4.423772 3.692665 1.095165 4.743407 11 12 13 14 15 11 H 0.000000 12 H 1.742979 0.000000 13 H 3.468796 4.775909 0.000000 14 H 2.153163 3.592195 1.665079 0.000000 15 H 3.859163 3.835029 4.990935 4.944064 0.000000 16 H 3.922044 3.114882 4.825436 4.605471 3.477436 17 H 4.142735 3.545921 4.525883 4.244401 4.974151 18 H 3.536081 2.276984 5.269891 4.510629 4.550163 16 17 18 16 H 0.000000 17 H 1.769555 0.000000 18 H 1.789046 1.785064 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476985 -0.395011 0.022854 2 7 0 -0.628065 0.501986 -0.624230 3 7 0 -2.349436 0.036935 0.859824 4 6 0 1.747247 -0.110951 0.101830 5 6 0 0.709039 0.096279 -1.005569 6 8 0 2.872483 -0.501043 -0.114893 7 7 0 -1.243405 -1.743101 -0.322500 8 8 0 1.287288 0.191939 1.332522 9 6 0 -0.804547 1.914636 -0.296588 10 1 0 -2.973434 -0.717540 1.152346 11 1 0 0.703250 -0.836721 -1.574647 12 1 0 1.125141 0.850956 -1.682950 13 1 0 -1.942274 -2.362562 0.070211 14 1 0 -1.147609 -1.907117 -1.320316 15 1 0 2.022910 0.014665 1.950515 16 1 0 -0.400739 2.167534 0.692087 17 1 0 -1.869120 2.147950 -0.295231 18 1 0 -0.298482 2.515205 -1.059871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5666448 1.1583008 1.0379348 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.3638840576 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539495781 A.U. after 11 cycles Convg = 0.7921D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000820582 RMS 0.000187978 Step number 33 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.06D-01 RLast= 3.14D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00241 0.00756 0.00882 0.00974 Eigenvalues --- 0.01838 0.03017 0.03142 0.03612 0.03938 Eigenvalues --- 0.04877 0.05188 0.07543 0.07731 0.08092 Eigenvalues --- 0.11515 0.14350 0.15494 0.15980 0.16125 Eigenvalues --- 0.16386 0.16674 0.16956 0.17566 0.21008 Eigenvalues --- 0.22783 0.24703 0.26081 0.27758 0.32517 Eigenvalues --- 0.33934 0.34398 0.34754 0.35168 0.35565 Eigenvalues --- 0.37087 0.39365 0.43062 0.44036 0.54078 Eigenvalues --- 0.54787 0.60761 0.61613 0.67016 0.74089 Eigenvalues --- 0.78984 0.97397 1.449291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.81466 0.18534 Cosine: 1.000 > 0.500 Length: 0.987 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.02201318 RMS(Int)= 0.00026048 Iteration 2 RMS(Cart)= 0.00039467 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63479 0.00042 0.00005 -0.00092 -0.00086 2.63392 R2 2.42612 -0.00001 0.00018 0.00024 0.00042 2.42654 R3 2.66657 -0.00074 -0.00065 0.00047 -0.00018 2.66640 R4 2.73708 0.00017 -0.00004 -0.00039 -0.00043 2.73665 R5 2.76060 0.00028 -0.00022 -0.00037 -0.00060 2.76001 R6 1.93101 -0.00034 0.00011 0.00020 0.00031 1.93132 R7 2.89514 0.00001 -0.00004 -0.00051 -0.00055 2.89459 R8 2.28750 0.00004 -0.00001 -0.00002 -0.00004 2.28746 R9 2.54792 0.00033 0.00001 -0.00049 -0.00048 2.54743 R10 2.06523 -0.00022 0.00001 0.00035 0.00036 2.06559 R11 2.07141 -0.00016 0.00000 0.00030 0.00030 2.07171 R12 1.91448 0.00008 0.00007 -0.00013 -0.00007 1.91442 R13 1.91946 -0.00016 0.00007 -0.00005 0.00003 1.91949 R14 1.84622 -0.00082 -0.00002 0.00048 0.00046 1.84668 R15 2.07397 -0.00017 0.00010 0.00018 0.00028 2.07425 R16 2.05950 0.00003 -0.00001 0.00000 -0.00000 2.05949 R17 2.06956 -0.00001 -0.00002 -0.00004 -0.00005 2.06951 A1 2.09424 0.00021 0.00000 -0.00011 -0.00010 2.09414 A2 1.98259 -0.00005 -0.00000 0.00002 0.00002 1.98260 A3 2.20616 -0.00016 0.00000 0.00003 0.00004 2.20619 A4 2.09909 -0.00022 -0.00030 -0.00073 -0.00103 2.09806 A5 2.03138 0.00034 0.00006 0.00027 0.00032 2.03171 A6 2.02800 -0.00013 -0.00020 0.00332 0.00312 2.03112 A7 1.93177 0.00003 -0.00027 -0.00014 -0.00042 1.93136 A8 2.14613 0.00015 0.00005 0.00029 0.00034 2.14646 A9 1.98036 0.00006 0.00004 -0.00069 -0.00066 1.97970 A10 2.15667 -0.00021 -0.00009 0.00037 0.00028 2.15695 A11 2.06368 -0.00025 0.00007 -0.00017 -0.00011 2.06358 A12 1.95124 0.00004 -0.00003 0.00222 0.00219 1.95344 A13 1.89683 -0.00009 -0.00005 -0.00161 -0.00166 1.89517 A14 1.83848 0.00011 0.00015 0.00045 0.00060 1.83908 A15 1.85726 0.00011 -0.00004 0.00104 0.00101 1.85827 A16 1.84210 0.00013 -0.00013 -0.00220 -0.00233 1.83978 A17 1.95529 0.00005 0.00026 -0.00023 0.00003 1.95532 A18 1.99358 0.00006 0.00031 0.00145 0.00176 1.99535 A19 1.92530 -0.00011 -0.00001 0.00064 0.00063 1.92592 A20 1.85434 -0.00019 -0.00019 0.00033 0.00014 1.85447 A21 1.96105 -0.00016 0.00002 0.00004 0.00006 1.96112 A22 1.90213 -0.00003 0.00002 -0.00023 -0.00021 1.90192 A23 1.89457 -0.00004 0.00015 0.00060 0.00075 1.89533 A24 1.88489 0.00012 -0.00018 -0.00017 -0.00036 1.88453 A25 1.90865 0.00011 -0.00015 -0.00024 -0.00039 1.90826 A26 1.91224 0.00000 0.00015 -0.00001 0.00014 1.91238 D1 2.60074 -0.00002 -0.00138 0.01348 0.01210 2.61284 D2 -0.00566 0.00003 -0.00047 0.00683 0.00636 0.00071 D3 -0.52064 -0.00003 -0.00141 0.01591 0.01450 -0.50614 D4 -3.12704 0.00001 -0.00050 0.00926 0.00877 -3.11827 D5 3.00858 0.00007 -0.00064 0.00174 0.00110 3.00968 D6 -0.15603 0.00009 -0.00061 -0.00102 -0.00163 -0.15766 D7 -3.01936 0.00004 -0.00099 -0.00601 -0.00700 -3.02636 D8 -0.81420 -0.00002 -0.00052 -0.00412 -0.00464 -0.81883 D9 0.14398 0.00002 -0.00102 -0.00340 -0.00442 0.13957 D10 2.34915 -0.00004 -0.00055 -0.00151 -0.00205 2.34710 D11 -1.23824 -0.00003 0.00124 0.02192 0.02316 -1.21508 D12 0.90081 -0.00005 0.00148 0.02439 0.02587 0.92668 D13 2.92709 0.00008 0.00127 0.02199 0.02327 2.95036 D14 1.36914 0.00007 0.00040 0.02767 0.02807 1.39722 D15 -2.77499 0.00004 0.00064 0.03014 0.03078 -2.74421 D16 -0.74871 0.00017 0.00044 0.02774 0.02818 -0.72053 D17 1.30839 -0.00004 0.00050 0.00080 0.00131 1.30969 D18 -0.78001 -0.00007 0.00071 0.00114 0.00185 -0.77816 D19 -2.86171 -0.00003 0.00043 0.00094 0.00137 -2.86034 D20 -1.32008 0.00003 0.00141 -0.00436 -0.00295 -1.32304 D21 2.87470 0.00001 0.00162 -0.00402 -0.00241 2.87230 D22 0.79301 0.00005 0.00134 -0.00422 -0.00289 0.79012 D23 3.08800 0.00001 0.00110 -0.04243 -0.04133 3.04667 D24 0.89308 0.00005 0.00096 -0.04568 -0.04472 0.84836 D25 -1.05725 -0.00020 0.00105 -0.04384 -0.04278 -1.10003 D26 -0.06127 -0.00001 0.00170 -0.04769 -0.04599 -0.10726 D27 -2.25619 0.00003 0.00156 -0.05094 -0.04938 -2.30557 D28 2.07667 -0.00021 0.00166 -0.04909 -0.04743 2.02923 D29 3.13153 0.00002 0.00002 0.00288 0.00290 3.13443 D30 -0.01779 0.00001 0.00062 -0.00241 -0.00179 -0.01958 Item Value Threshold Converged? Maximum Force 0.000821 0.002500 YES RMS Force 0.000188 0.001667 YES Maximum Displacement 0.091967 0.010000 NO RMS Displacement 0.022045 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.393812 0.000000 3 N 1.284070 2.319592 0.000000 4 C 3.224980 2.557786 4.166692 0.000000 5 C 2.463982 1.448174 3.584399 1.531751 0.000000 6 O 4.330120 3.675396 5.328669 1.210474 2.414596 7 N 1.410996 2.346913 2.406316 3.397943 2.762048 8 O 3.115555 2.756409 3.682246 1.348044 2.409460 9 C 2.426248 1.460532 2.692291 3.299243 2.471755 10 H 1.902453 3.184691 1.022011 4.864029 4.344971 11 H 2.748385 2.115194 4.011759 2.104444 1.093064 12 H 3.351546 2.076319 4.379778 2.121411 1.096302 13 H 2.022284 3.227043 2.558543 4.284637 3.766737 14 H 2.050213 2.563634 3.159262 3.654120 2.742218 15 H 4.010563 3.727821 4.512913 1.873390 3.235440 16 H 2.859196 2.134929 2.895544 3.210095 2.902713 17 H 2.591528 2.087072 2.450101 4.294923 3.371371 18 H 3.320948 2.086268 3.745198 3.549335 2.623495 6 7 8 9 10 6 O 0.000000 7 N 4.247460 0.000000 8 O 2.255599 3.575695 0.000000 9 C 4.428681 3.683434 3.169526 0.000000 10 H 5.961718 2.493932 4.368431 3.705908 0.000000 11 H 2.622849 2.498319 3.153808 3.385691 4.590658 12 H 2.725014 3.770340 3.073074 2.594870 5.223792 13 H 5.101614 1.013066 4.291329 4.441011 2.222368 14 H 4.364212 1.015748 4.152426 3.975267 3.295199 15 H 2.292295 4.322325 0.977220 4.094932 5.111950 16 H 4.334321 4.124314 2.688234 1.097645 3.895700 17 H 5.453313 3.942149 4.062372 1.089838 3.393159 18 H 4.516289 4.424172 3.699533 1.095136 4.743078 11 12 13 14 15 11 H 0.000000 12 H 1.741715 0.000000 13 H 3.481294 4.779185 0.000000 14 H 2.153085 3.602294 1.665426 0.000000 15 H 3.871424 3.822067 4.958431 4.914948 0.000000 16 H 3.927765 3.100912 4.822546 4.606686 3.498597 17 H 4.138542 3.541109 4.527981 4.250954 4.987055 18 H 3.527262 2.269593 5.270967 4.515891 4.566971 16 17 18 16 H 0.000000 17 H 1.769444 0.000000 18 H 1.788896 1.785126 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465606 -0.412231 0.019079 2 7 0 -0.635495 0.507933 -0.618828 3 7 0 -2.354325 -0.005291 0.851794 4 6 0 1.743022 -0.098264 0.100512 5 6 0 0.708369 0.131365 -1.005393 6 8 0 2.861313 -0.506904 -0.117856 7 7 0 -1.193903 -1.752839 -0.327126 8 8 0 1.290016 0.213149 1.331377 9 6 0 -0.843745 1.913630 -0.281484 10 1 0 -2.960365 -0.776836 1.138045 11 1 0 0.719446 -0.781437 -1.606607 12 1 0 1.116998 0.913586 -1.655802 13 1 0 -1.875770 -2.391977 0.063851 14 1 0 -1.089524 -1.914489 -1.324481 15 1 0 2.023116 0.022851 1.948881 16 1 0 -0.446823 2.168508 0.709634 17 1 0 -1.913316 2.122817 -0.279428 18 1 0 -0.350581 2.531405 -1.039420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5565057 1.1653181 1.0399913 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.5490187113 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539514102 A.U. after 12 cycles Convg = 0.4860D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001063597 RMS 0.000236399 Step number 34 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.57D-01 RLast= 1.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00068 0.00380 0.00779 0.00908 Eigenvalues --- 0.01727 0.02981 0.03071 0.03606 0.03907 Eigenvalues --- 0.04801 0.05098 0.07483 0.07820 0.08289 Eigenvalues --- 0.10997 0.14002 0.14849 0.15966 0.16120 Eigenvalues --- 0.16138 0.16486 0.16895 0.17404 0.20099 Eigenvalues --- 0.22979 0.24814 0.26012 0.28143 0.32452 Eigenvalues --- 0.33492 0.34418 0.34686 0.34929 0.35221 Eigenvalues --- 0.36823 0.39152 0.42751 0.43643 0.49864 Eigenvalues --- 0.54150 0.60500 0.61519 0.65642 0.73573 Eigenvalues --- 0.77494 0.97315 1.253371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.61854 -2.79550 0.17695 Cosine: 0.804 > 0.500 Length: 2.254 GDIIS step was calculated using 3 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.07893282 RMS(Int)= 0.00328849 Iteration 2 RMS(Cart)= 0.00492136 RMS(Int)= 0.00003952 Iteration 3 RMS(Cart)= 0.00002109 RMS(Int)= 0.00003736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003736 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63392 0.00054 -0.00221 -0.00018 -0.00239 2.63153 R2 2.42654 -0.00012 0.00127 0.00050 0.00177 2.42831 R3 2.66640 -0.00071 -0.00108 -0.00236 -0.00344 2.66295 R4 2.73665 0.00025 -0.00116 0.00084 -0.00032 2.73633 R5 2.76001 0.00042 -0.00177 0.00046 -0.00131 2.75869 R6 1.93132 -0.00048 0.00091 -0.00072 0.00018 1.93151 R7 2.89459 0.00001 -0.00147 -0.00096 -0.00244 2.89215 R8 2.28746 0.00005 -0.00011 0.00012 0.00001 2.28747 R9 2.54743 0.00056 -0.00125 0.00041 -0.00084 2.54659 R10 2.06559 -0.00027 0.00095 -0.00045 0.00050 2.06609 R11 2.07171 -0.00020 0.00080 -0.00043 0.00037 2.07208 R12 1.91442 0.00010 -0.00011 0.00022 0.00012 1.91453 R13 1.91949 -0.00021 0.00014 -0.00038 -0.00024 1.91925 R14 1.84668 -0.00106 0.00120 -0.00151 -0.00031 1.84636 R15 2.07425 -0.00021 0.00083 -0.00079 0.00005 2.07430 R16 2.05949 0.00003 -0.00002 0.00058 0.00056 2.06005 R17 2.06951 -0.00002 -0.00016 -0.00035 -0.00051 2.06899 A1 2.09414 0.00026 -0.00027 -0.00033 -0.00061 2.09353 A2 1.98260 -0.00006 0.00004 0.00005 0.00008 1.98268 A3 2.20619 -0.00020 0.00009 0.00025 0.00033 2.20652 A4 2.09806 -0.00018 -0.00298 -0.00133 -0.00448 2.09359 A5 2.03171 0.00039 0.00090 0.00225 0.00304 2.03475 A6 2.03112 -0.00023 0.00798 0.00536 0.01326 2.04438 A7 1.93136 0.00008 -0.00135 0.00022 -0.00112 1.93023 A8 2.14646 0.00024 0.00093 0.00232 0.00320 2.14966 A9 1.97970 0.00000 -0.00169 -0.00116 -0.00290 1.97681 A10 2.15695 -0.00025 0.00064 -0.00121 -0.00062 2.15633 A11 2.06358 -0.00038 -0.00022 -0.00456 -0.00479 2.05879 A12 1.95344 0.00006 0.00571 0.00115 0.00687 1.96031 A13 1.89517 -0.00008 -0.00438 -0.00272 -0.00711 1.88807 A14 1.83908 0.00015 0.00171 0.00268 0.00438 1.84346 A15 1.85827 0.00013 0.00260 0.00121 0.00378 1.86205 A16 1.83978 0.00018 -0.00622 0.00319 -0.00302 1.83675 A17 1.95532 0.00005 0.00033 0.00076 0.00107 1.95639 A18 1.99535 0.00006 0.00492 0.00326 0.00816 2.00350 A19 1.92592 -0.00013 0.00163 -0.00044 0.00116 1.92708 A20 1.85447 -0.00020 0.00017 -0.00175 -0.00158 1.85290 A21 1.96112 -0.00020 0.00019 -0.00216 -0.00197 1.95915 A22 1.90192 -0.00003 -0.00053 -0.00015 -0.00068 1.90124 A23 1.89533 -0.00007 0.00212 0.00048 0.00259 1.89792 A24 1.88453 0.00015 -0.00111 0.00105 -0.00006 1.88447 A25 1.90826 0.00015 -0.00118 0.00135 0.00017 1.90843 A26 1.91238 0.00001 0.00051 -0.00058 -0.00007 1.91231 D1 2.61284 -0.00006 0.03036 0.01988 0.05018 2.66301 D2 0.00071 0.00005 0.01622 0.00571 0.02200 0.02270 D3 -0.50614 -0.00007 0.03662 0.02153 0.05809 -0.44805 D4 -3.11827 0.00004 0.02248 0.00737 0.02991 -3.08836 D5 3.00968 0.00010 0.00228 0.00619 0.00847 3.01815 D6 -0.15766 0.00012 -0.00485 0.00430 -0.00054 -0.15820 D7 -3.02636 0.00011 -0.01928 -0.00976 -0.02905 -3.05542 D8 -0.81883 0.00002 -0.01264 -0.00698 -0.01960 -0.83844 D9 0.13957 0.00009 -0.01253 -0.00797 -0.02052 0.11905 D10 2.34710 0.00000 -0.00590 -0.00519 -0.01107 2.33602 D11 -1.21508 -0.00002 0.06182 0.01405 0.07588 -1.13920 D12 0.92668 -0.00007 0.06915 0.01509 0.08425 1.01093 D13 2.95036 0.00014 0.06214 0.01798 0.08010 3.03046 D14 1.39722 0.00004 0.07390 0.02730 0.10121 1.49843 D15 -2.74421 -0.00000 0.08122 0.02835 0.10958 -2.63463 D16 -0.72053 0.00021 0.07422 0.03123 0.10543 -0.61510 D17 1.30969 -0.00005 0.00390 -0.01742 -0.01346 1.29624 D18 -0.77816 -0.00009 0.00553 -0.01729 -0.01170 -0.78986 D19 -2.86034 -0.00004 0.00399 -0.01678 -0.01273 -2.87307 D20 -1.32304 0.00006 -0.00638 -0.02901 -0.03546 -1.35849 D21 2.87230 0.00001 -0.00476 -0.02888 -0.03370 2.83860 D22 0.79012 0.00006 -0.00629 -0.02837 -0.03473 0.75539 D23 3.04667 0.00001 -0.10718 -0.03806 -0.14524 2.90143 D24 0.84836 0.00008 -0.11619 -0.03861 -0.15479 0.69357 D25 -1.10003 -0.00024 -0.11102 -0.04383 -0.15485 -1.25488 D26 -0.10726 -0.00001 -0.11879 -0.04316 -0.16195 -0.26921 D27 -2.30557 0.00006 -0.12780 -0.04370 -0.17151 -2.47707 D28 2.02923 -0.00027 -0.12263 -0.04893 -0.17157 1.85766 D29 3.13443 0.00002 0.00760 0.00378 0.01136 -3.13739 D30 -0.01958 -0.00001 -0.00409 -0.00132 -0.00539 -0.02497 Item Value Threshold Converged? Maximum Force 0.001064 0.002500 YES RMS Force 0.000236 0.001667 YES Maximum Displacement 0.343211 0.010000 NO RMS Displacement 0.079473 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.392545 0.000000 3 N 1.285007 2.318870 0.000000 4 C 3.178535 2.552857 4.160224 0.000000 5 C 2.459569 1.448003 3.590957 1.530461 0.000000 6 O 4.242613 3.664157 5.285369 1.210479 2.415488 7 N 1.409173 2.344386 2.405694 3.267450 2.738950 8 O 3.127538 2.762616 3.738405 1.347598 2.405710 9 C 2.426869 1.459838 2.694337 3.358259 2.481130 10 H 1.902612 3.183877 1.022109 4.827480 4.344903 11 H 2.779992 2.120007 4.045083 2.106871 1.093326 12 H 3.349108 2.071156 4.372033 2.123298 1.096498 13 H 2.021414 3.226186 2.557666 4.145311 3.744158 14 H 2.053665 2.574761 3.160661 3.513065 2.714646 15 H 3.994905 3.728856 4.548411 1.871820 3.231542 16 H 2.853088 2.132971 2.894819 3.304974 2.927750 17 H 2.596862 2.086201 2.453421 4.341318 3.373543 18 H 3.323226 2.087345 3.747554 3.616298 2.627019 6 7 8 9 10 6 O 0.000000 7 N 4.036317 0.000000 8 O 2.254832 3.527449 0.000000 9 C 4.512128 3.681119 3.205412 0.000000 10 H 5.868457 2.492992 4.408808 3.709447 0.000000 11 H 2.584626 2.543433 3.201536 3.376990 4.626878 12 H 2.785028 3.775960 3.004088 2.567829 5.218864 13 H 4.863166 1.013127 4.238945 4.441533 2.221231 14 H 4.129919 1.015623 4.096769 3.990595 3.292013 15 H 2.289758 4.223497 0.977054 4.148891 5.120478 16 H 4.465334 4.107934 2.748074 1.097671 3.891815 17 H 5.513639 3.950306 4.110970 1.090132 3.403028 18 H 4.632144 4.425674 3.713972 1.094864 4.748216 11 12 13 14 15 11 H 0.000000 12 H 1.740072 0.000000 13 H 3.525793 4.784469 0.000000 14 H 2.158666 3.632993 1.666043 0.000000 15 H 3.909109 3.769722 4.843599 4.808051 0.000000 16 H 3.952364 3.067124 4.803084 4.608199 3.587506 17 H 4.117132 3.519430 4.543501 4.275007 5.049543 18 H 3.491286 2.239649 5.276984 4.538155 4.611003 16 17 18 16 H 0.000000 17 H 1.769665 0.000000 18 H 1.788806 1.785099 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422854 -0.474076 0.006449 2 7 0 -0.663073 0.525444 -0.595942 3 7 0 -2.369326 -0.159989 0.816872 4 6 0 1.726186 -0.051051 0.094109 5 6 0 0.700315 0.252667 -1.000266 6 8 0 2.817160 -0.523485 -0.133583 7 7 0 -1.013824 -1.778065 -0.337169 8 8 0 1.306238 0.292913 1.327540 9 6 0 -0.986730 1.901428 -0.231192 10 1 0 -2.904992 -0.988936 1.082608 11 1 0 0.765590 -0.581021 -1.704583 12 1 0 1.075012 1.124321 -1.549931 13 1 0 -1.629397 -2.484477 0.048161 14 1 0 -0.875420 -1.932911 -1.331330 15 1 0 2.033452 0.060243 1.937180 16 1 0 -0.635538 2.157842 0.776676 17 1 0 -2.069319 2.027676 -0.252423 18 1 0 -0.524520 2.576307 -0.958947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5269134 1.1903864 1.0464569 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2354736695 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539546745 A.U. after 13 cycles Convg = 0.4204D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001312567 RMS 0.000298699 Step number 35 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.74D-01 RLast= 4.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00108 0.00549 0.00769 0.00955 Eigenvalues --- 0.01713 0.02982 0.03062 0.03602 0.03926 Eigenvalues --- 0.04796 0.05113 0.07462 0.07809 0.08410 Eigenvalues --- 0.10898 0.14036 0.15154 0.15963 0.16094 Eigenvalues --- 0.16134 0.16490 0.16914 0.17403 0.20559 Eigenvalues --- 0.23135 0.25000 0.25975 0.28259 0.32446 Eigenvalues --- 0.33510 0.34414 0.34649 0.34899 0.35250 Eigenvalues --- 0.36787 0.39366 0.42865 0.43842 0.49641 Eigenvalues --- 0.54188 0.60497 0.61514 0.65301 0.73578 Eigenvalues --- 0.77306 0.97304 1.162421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.359 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08401138 RMS(Int)= 0.00381829 Iteration 2 RMS(Cart)= 0.00573478 RMS(Int)= 0.00003799 Iteration 3 RMS(Cart)= 0.00002795 RMS(Int)= 0.00003414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003414 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63153 0.00032 0.00000 -0.00471 -0.00471 2.62682 R2 2.42831 -0.00057 0.00000 -0.00151 -0.00151 2.42680 R3 2.66295 0.00047 0.00000 0.01502 0.01502 2.67797 R4 2.73633 0.00041 0.00000 -0.00470 -0.00470 2.73163 R5 2.75869 0.00043 0.00000 -0.00161 -0.00161 2.75709 R6 1.93151 -0.00062 0.00000 0.00302 0.00302 1.93453 R7 2.89215 0.00004 0.00000 0.00028 0.00028 2.89243 R8 2.28747 0.00002 0.00000 -0.00067 -0.00067 2.28680 R9 2.54659 0.00131 0.00000 -0.00375 -0.00375 2.54284 R10 2.06609 -0.00013 0.00000 0.00453 0.00453 2.07061 R11 2.07208 -0.00023 0.00000 0.00309 0.00309 2.07517 R12 1.91453 0.00001 0.00000 -0.00157 -0.00157 1.91296 R13 1.91925 -0.00024 0.00000 0.00057 0.00057 1.91982 R14 1.84636 -0.00097 0.00000 0.00816 0.00816 1.85452 R15 2.07430 -0.00011 0.00000 0.00348 0.00348 2.07778 R16 2.06005 -0.00004 0.00000 -0.00228 -0.00228 2.05777 R17 2.06899 -0.00004 0.00000 0.00089 0.00089 2.06988 A1 2.09353 0.00011 0.00000 0.00038 0.00036 2.09388 A2 1.98268 -0.00004 0.00000 0.00069 0.00067 1.98335 A3 2.20652 -0.00008 0.00000 -0.00146 -0.00149 2.20503 A4 2.09359 0.00042 0.00000 -0.00047 -0.00054 2.09305 A5 2.03475 -0.00002 0.00000 -0.01016 -0.01020 2.02455 A6 2.04438 -0.00049 0.00000 0.00163 0.00155 2.04593 A7 1.93023 0.00021 0.00000 0.00092 0.00092 1.93116 A8 2.14966 0.00052 0.00000 -0.00434 -0.00440 2.14526 A9 1.97681 -0.00043 0.00000 -0.00328 -0.00334 1.97347 A10 2.15633 -0.00009 0.00000 0.00710 0.00703 2.16336 A11 2.05879 -0.00042 0.00000 0.01296 0.01288 2.07166 A12 1.96031 0.00000 0.00000 0.01097 0.01093 1.97124 A13 1.88807 0.00010 0.00000 -0.00077 -0.00079 1.88727 A14 1.84346 0.00018 0.00000 -0.00652 -0.00664 1.83682 A15 1.86205 -0.00006 0.00000 0.00176 0.00171 1.86376 A16 1.83675 0.00028 0.00000 -0.02307 -0.02307 1.81369 A17 1.95639 0.00007 0.00000 -0.00468 -0.00468 1.95171 A18 2.00350 -0.00013 0.00000 -0.00201 -0.00201 2.00149 A19 1.92708 -0.00003 0.00000 0.00537 0.00536 1.93244 A20 1.85290 0.00007 0.00000 0.00998 0.00998 1.86288 A21 1.95915 -0.00005 0.00000 0.00767 0.00767 1.96682 A22 1.90124 0.00007 0.00000 -0.00102 -0.00102 1.90023 A23 1.89792 -0.00027 0.00000 0.00016 0.00016 1.89808 A24 1.88447 0.00008 0.00000 -0.00375 -0.00375 1.88072 A25 1.90843 0.00016 0.00000 -0.00457 -0.00458 1.90386 A26 1.91231 0.00002 0.00000 0.00146 0.00146 1.91376 D1 2.66301 -0.00024 0.00000 0.01886 0.01888 2.68190 D2 0.02270 0.00011 0.00000 0.03741 0.03737 0.06008 D3 -0.44805 -0.00022 0.00000 0.03166 0.03169 -0.41636 D4 -3.08836 0.00012 0.00000 0.05021 0.05018 -3.03818 D5 3.01815 0.00012 0.00000 0.00005 0.00005 3.01820 D6 -0.15820 0.00010 0.00000 -0.01448 -0.01447 -0.17268 D7 -3.05542 0.00033 0.00000 0.02985 0.02985 -3.02556 D8 -0.83844 0.00024 0.00000 0.03147 0.03148 -0.80696 D9 0.11905 0.00034 0.00000 0.04359 0.04359 0.16264 D10 2.33602 0.00025 0.00000 0.04522 0.04521 2.38124 D11 -1.13920 0.00004 0.00000 0.10611 0.10610 -1.03310 D12 1.01093 -0.00006 0.00000 0.11769 0.11778 1.12871 D13 3.03046 0.00034 0.00000 0.09528 0.09528 3.12574 D14 1.49843 -0.00017 0.00000 0.08418 0.08411 1.58254 D15 -2.63463 -0.00028 0.00000 0.09576 0.09580 -2.53883 D16 -0.61510 0.00013 0.00000 0.07335 0.07330 -0.54180 D17 1.29624 0.00005 0.00000 0.05407 0.05409 1.35033 D18 -0.78986 -0.00006 0.00000 0.05463 0.05465 -0.73521 D19 -2.87307 0.00003 0.00000 0.05337 0.05338 -2.81968 D20 -1.35849 0.00012 0.00000 0.07257 0.07256 -1.28594 D21 2.83860 0.00000 0.00000 0.07313 0.07311 2.91171 D22 0.75539 0.00010 0.00000 0.07187 0.07185 0.82724 D23 2.90143 -0.00003 0.00000 -0.16186 -0.16191 2.73953 D24 0.69357 0.00013 0.00000 -0.18065 -0.18064 0.51293 D25 -1.25488 -0.00023 0.00000 -0.15260 -0.15262 -1.40751 D26 -0.26921 -0.00007 0.00000 -0.18134 -0.18135 -0.45055 D27 -2.47707 0.00009 0.00000 -0.20012 -0.20007 -2.67715 D28 1.85766 -0.00027 0.00000 -0.17208 -0.17206 1.68560 D29 -3.13739 -0.00004 0.00000 0.00398 0.00404 -3.13336 D30 -0.02497 -0.00007 0.00000 -0.01580 -0.01586 -0.04083 Item Value Threshold Converged? Maximum Force 0.001313 0.002500 YES RMS Force 0.000299 0.001667 YES Maximum Displacement 0.370495 0.010000 NO RMS Displacement 0.084526 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.390051 0.000000 3 N 1.284208 2.316238 0.000000 4 C 3.139496 2.560686 4.151385 0.000000 5 C 2.454872 1.445515 3.589209 1.530607 0.000000 6 O 4.148729 3.649389 5.227248 1.210124 2.412487 7 N 1.417121 2.349491 2.411265 3.148310 2.731057 8 O 3.172886 2.808543 3.821685 1.345614 2.401596 9 C 2.416372 1.458988 2.679492 3.411352 2.479459 10 H 1.903756 3.182912 1.023707 4.793886 4.343147 11 H 2.830914 2.127206 4.090394 2.103615 1.095720 12 H 3.347916 2.069651 4.360359 2.125899 1.098133 13 H 2.024747 3.226183 2.561197 4.038352 3.738374 14 H 2.059729 2.569221 3.174570 3.341186 2.672000 15 H 4.009903 3.769220 4.606463 1.879962 3.236817 16 H 2.871923 2.138971 2.939570 3.350610 2.902127 17 H 2.563634 2.083825 2.385440 4.366939 3.377347 18 H 3.309648 2.087073 3.720007 3.730179 2.652492 6 7 8 9 10 6 O 0.000000 7 N 3.819997 0.000000 8 O 2.256973 3.505501 0.000000 9 C 4.577084 3.679694 3.260814 0.000000 10 H 5.765983 2.498198 4.478689 3.697688 0.000000 11 H 2.531772 2.629664 3.239471 3.363062 4.685663 12 H 2.840175 3.791773 2.928651 2.545152 5.214130 13 H 4.644485 1.012295 4.241122 4.434812 2.224597 14 H 3.839751 1.015924 4.029050 3.994029 3.311939 15 H 2.305270 4.147889 0.981371 4.221868 5.153517 16 H 4.535311 4.111482 2.796113 1.099513 3.934801 17 H 5.542267 3.941636 4.143060 1.088926 3.344474 18 H 4.782115 4.430225 3.800636 1.095334 4.723078 11 12 13 14 15 11 H 0.000000 12 H 1.727797 0.000000 13 H 3.609874 4.798143 0.000000 14 H 2.183437 3.644344 1.668706 0.000000 15 H 3.945635 3.723262 4.785333 4.686212 0.000000 16 H 3.935937 2.975221 4.817417 4.603046 3.663773 17 H 4.118000 3.530490 4.518318 4.300126 5.088561 18 H 3.461715 2.256805 5.270228 4.541206 4.734425 16 17 18 16 H 0.000000 17 H 1.767770 0.000000 18 H 1.787783 1.785416 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383722 -0.529527 -0.004336 2 7 0 -0.700836 0.529902 -0.590440 3 7 0 -2.372655 -0.298908 0.781803 4 6 0 1.709838 -0.002699 0.089338 5 6 0 0.681348 0.368624 -0.981683 6 8 0 2.761747 -0.542631 -0.168265 7 7 0 -0.842126 -1.799934 -0.322097 8 8 0 1.347604 0.386109 1.325579 9 6 0 -1.130148 1.866163 -0.192014 10 1 0 -2.841388 -1.172192 1.038007 11 1 0 0.816085 -0.370709 -1.779076 12 1 0 1.020507 1.309937 -1.434229 13 1 0 -1.420170 -2.553690 0.027842 14 1 0 -0.630244 -1.936581 -1.306240 15 1 0 2.069248 0.111067 1.931114 16 1 0 -0.753529 2.154492 0.799930 17 1 0 -2.218149 1.889887 -0.153946 18 1 0 -0.771753 2.587180 -0.934607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5026771 1.2115922 1.0501129 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5851034796 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539233214 A.U. after 13 cycles Convg = 0.6818D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005253832 RMS 0.001440362 Step number 36 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.72D+00 RLast= 5.28D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00007 0.00138 0.00610 0.00869 0.00953 Eigenvalues --- 0.01883 0.02995 0.03092 0.03592 0.03886 Eigenvalues --- 0.04750 0.05037 0.07391 0.07600 0.07851 Eigenvalues --- 0.11341 0.14439 0.14737 0.15940 0.16132 Eigenvalues --- 0.16176 0.16449 0.16875 0.17439 0.20141 Eigenvalues --- 0.22818 0.24650 0.25828 0.28053 0.32429 Eigenvalues --- 0.33866 0.34408 0.34715 0.35125 0.35809 Eigenvalues --- 0.37179 0.39427 0.42760 0.43173 0.51836 Eigenvalues --- 0.54189 0.60510 0.61558 0.66041 0.73823 Eigenvalues --- 0.77608 0.97325 1.095391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.921 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.04851375 RMS(Int)= 0.00107617 Iteration 2 RMS(Cart)= 0.00162236 RMS(Int)= 0.00003523 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00003521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003521 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62682 0.00303 0.00000 0.00349 0.00349 2.63030 R2 2.42680 0.00043 0.00000 0.00137 0.00137 2.42817 R3 2.67797 -0.00525 0.00000 -0.01248 -0.01248 2.66549 R4 2.73163 0.00127 0.00000 0.00455 0.00455 2.73618 R5 2.75709 0.00147 0.00000 0.00117 0.00117 2.75826 R6 1.93453 -0.00199 0.00000 -0.00288 -0.00288 1.93164 R7 2.89243 -0.00063 0.00000 -0.00115 -0.00115 2.89128 R8 2.28680 0.00020 0.00000 0.00057 0.00057 2.28737 R9 2.54284 0.00254 0.00000 0.00358 0.00358 2.54642 R10 2.07061 -0.00043 0.00000 -0.00310 -0.00310 2.06751 R11 2.07517 -0.00091 0.00000 -0.00267 -0.00267 2.07250 R12 1.91296 0.00075 0.00000 0.00097 0.00097 1.91393 R13 1.91982 -0.00059 0.00000 -0.00101 -0.00101 1.91881 R14 1.85452 -0.00504 0.00000 -0.00712 -0.00712 1.84740 R15 2.07778 -0.00097 0.00000 -0.00299 -0.00299 2.07478 R16 2.05777 0.00019 0.00000 0.00175 0.00175 2.05952 R17 2.06988 -0.00010 0.00000 -0.00076 -0.00076 2.06912 A1 2.09388 0.00286 0.00000 0.00066 0.00065 2.09453 A2 1.98335 -0.00202 0.00000 -0.00184 -0.00185 1.98150 A3 2.20503 -0.00083 0.00000 0.00160 0.00159 2.20662 A4 2.09305 -0.00198 0.00000 -0.00014 -0.00027 2.09278 A5 2.02455 0.00349 0.00000 0.00995 0.00988 2.03443 A6 2.04593 -0.00146 0.00000 0.00200 0.00190 2.04783 A7 1.93116 0.00017 0.00000 -0.00006 -0.00006 1.93110 A8 2.14526 0.00231 0.00000 0.00652 0.00650 2.15176 A9 1.97347 -0.00103 0.00000 0.00003 0.00001 1.97348 A10 2.16336 -0.00127 0.00000 -0.00603 -0.00606 2.15731 A11 2.07166 -0.00290 0.00000 -0.01373 -0.01381 2.05785 A12 1.97124 -0.00032 0.00000 -0.00864 -0.00866 1.96258 A13 1.88727 0.00021 0.00000 -0.00090 -0.00095 1.88633 A14 1.83682 0.00176 0.00000 0.00720 0.00710 1.84393 A15 1.86376 0.00051 0.00000 -0.00131 -0.00138 1.86238 A16 1.81369 0.00131 0.00000 0.02267 0.02266 1.83635 A17 1.95171 0.00063 0.00000 0.00642 0.00639 1.95810 A18 2.00149 0.00031 0.00000 0.00491 0.00489 2.00638 A19 1.93244 -0.00061 0.00000 -0.00145 -0.00149 1.93095 A20 1.86288 -0.00127 0.00000 -0.00821 -0.00821 1.85467 A21 1.96682 -0.00165 0.00000 -0.00720 -0.00720 1.95962 A22 1.90023 0.00006 0.00000 0.00048 0.00048 1.90070 A23 1.89808 0.00013 0.00000 -0.00011 -0.00011 1.89797 A24 1.88072 0.00080 0.00000 0.00349 0.00348 1.88421 A25 1.90386 0.00072 0.00000 0.00462 0.00462 1.90848 A26 1.91376 -0.00004 0.00000 -0.00122 -0.00122 1.91254 D1 2.68190 -0.00020 0.00000 -0.00187 -0.00186 2.68004 D2 0.06008 0.00007 0.00000 -0.02621 -0.02623 0.03385 D3 -0.41636 -0.00036 0.00000 -0.01197 -0.01195 -0.42831 D4 -3.03818 -0.00009 0.00000 -0.03631 -0.03632 -3.07451 D5 3.01820 0.00041 0.00000 0.00318 0.00317 3.02138 D6 -0.17268 0.00057 0.00000 0.01458 0.01458 -0.15809 D7 -3.02556 0.00038 0.00000 -0.02740 -0.02741 -3.05297 D8 -0.80696 0.00035 0.00000 -0.01960 -0.01959 -0.82655 D9 0.16264 0.00011 0.00000 -0.03823 -0.03824 0.12440 D10 2.38124 0.00008 0.00000 -0.03043 -0.03042 2.35082 D11 -1.03310 -0.00101 0.00000 -0.06943 -0.06943 -1.10253 D12 1.12871 -0.00132 0.00000 -0.07926 -0.07918 1.04952 D13 3.12574 0.00023 0.00000 -0.05697 -0.05697 3.06877 D14 1.58254 0.00014 0.00000 -0.04252 -0.04258 1.53997 D15 -2.53883 -0.00018 0.00000 -0.05236 -0.05233 -2.59117 D16 -0.54180 0.00137 0.00000 -0.03006 -0.03012 -0.57192 D17 1.35033 -0.00038 0.00000 -0.03484 -0.03480 1.31552 D18 -0.73521 -0.00039 0.00000 -0.03500 -0.03496 -0.77017 D19 -2.81968 -0.00045 0.00000 -0.03374 -0.03371 -2.85339 D20 -1.28594 0.00010 0.00000 -0.05775 -0.05778 -1.34372 D21 2.91171 0.00009 0.00000 -0.05791 -0.05794 2.85377 D22 0.82724 0.00002 0.00000 -0.05665 -0.05669 0.77055 D23 2.73953 0.00010 0.00000 0.08068 0.08064 2.82016 D24 0.51293 0.00118 0.00000 0.09656 0.09658 0.60951 D25 -1.40751 -0.00123 0.00000 0.06870 0.06868 -1.33882 D26 -0.45055 0.00035 0.00000 0.09191 0.09190 -0.35866 D27 -2.67715 0.00143 0.00000 0.10780 0.10784 -2.56931 D28 1.68560 -0.00098 0.00000 0.07993 0.07994 1.76554 D29 -3.13336 -0.00024 0.00000 -0.00246 -0.00242 -3.13578 D30 -0.04083 0.00013 0.00000 0.00932 0.00928 -0.03155 Item Value Threshold Converged? Maximum Force 0.005254 0.002500 NO RMS Force 0.001440 0.001667 YES Maximum Displacement 0.192168 0.010000 NO RMS Displacement 0.048428 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391896 0.000000 3 N 1.284930 2.318906 0.000000 4 C 3.159024 2.551672 4.156251 0.000000 5 C 2.458365 1.447924 3.593356 1.529999 0.000000 6 O 4.195861 3.655971 5.255921 1.210425 2.416370 7 N 1.410517 2.344061 2.406899 3.212924 2.731463 8 O 3.148384 2.772667 3.777216 1.347509 2.402616 9 C 2.425880 1.459607 2.694461 3.381406 2.483476 10 H 1.903161 3.184224 1.022181 4.811339 4.345566 11 H 2.795547 2.122092 4.059716 2.107368 1.094081 12 H 3.348650 2.069985 4.369051 2.123303 1.096721 13 H 2.023482 3.226272 2.560819 4.092127 3.737574 14 H 2.056503 2.572700 3.166279 3.437553 2.692027 15 H 3.998231 3.734940 4.571981 1.873337 3.230557 16 H 2.860902 2.133292 2.914648 3.329705 2.924574 17 H 2.588452 2.085400 2.436167 4.354076 3.376229 18 H 3.320276 2.087232 3.743127 3.660095 2.635849 6 7 8 9 10 6 O 0.000000 7 N 3.932640 0.000000 8 O 2.255295 3.527132 0.000000 9 C 4.545375 3.680541 3.218401 0.000000 10 H 5.815817 2.494753 4.444351 3.710261 0.000000 11 H 2.565735 2.567229 3.221850 3.371853 4.644561 12 H 2.817188 3.779061 2.962610 2.557089 5.217634 13 H 4.751115 1.012810 4.246983 4.442369 2.225316 14 H 3.998385 1.015392 4.076540 3.992234 3.300422 15 H 2.292497 4.195692 0.977601 4.169848 5.135230 16 H 4.504739 4.108988 2.759596 1.097929 3.910384 17 H 5.531245 3.948081 4.120158 1.089850 3.389532 18 H 4.700068 4.424983 3.731902 1.094932 4.744232 11 12 13 14 15 11 H 0.000000 12 H 1.740581 0.000000 13 H 3.548167 4.787178 0.000000 14 H 2.154254 3.634610 1.667833 0.000000 15 H 3.926603 3.740949 4.819798 4.761119 0.000000 16 H 3.950979 3.033265 4.809800 4.606712 3.611689 17 H 4.113213 3.520483 4.540450 4.285039 5.061906 18 H 3.477913 2.239821 5.275940 4.536786 4.645952 16 17 18 16 H 0.000000 17 H 1.769476 0.000000 18 H 1.789098 1.785074 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404538 -0.500469 0.006965 2 7 0 -0.677548 0.524805 -0.591092 3 7 0 -2.371636 -0.221277 0.805602 4 6 0 1.718114 -0.029796 0.090270 5 6 0 0.693039 0.295739 -0.997914 6 8 0 2.788544 -0.546447 -0.138598 7 7 0 -0.937817 -1.789502 -0.324883 8 8 0 1.325227 0.359073 1.319172 9 6 0 -1.048967 1.887997 -0.224751 10 1 0 -2.875880 -1.069764 1.071426 11 1 0 0.781121 -0.507058 -1.736001 12 1 0 1.051519 1.197362 -1.509152 13 1 0 -1.529214 -2.519575 0.053306 14 1 0 -0.768957 -1.942436 -1.314387 15 1 0 2.047731 0.110552 1.929032 16 1 0 -0.693086 2.161335 0.777289 17 1 0 -2.135618 1.971290 -0.229701 18 1 0 -0.624672 2.578280 -0.961202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5116836 1.2021289 1.0484513 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4573886905 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539559916 A.U. after 12 cycles Convg = 0.5182D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001604704 RMS 0.000401027 Step number 37 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.77D-01 RLast= 2.96D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00009 0.00146 0.00434 0.00860 0.00995 Eigenvalues --- 0.01902 0.02971 0.03156 0.03581 0.03858 Eigenvalues --- 0.04808 0.05092 0.06173 0.07599 0.07860 Eigenvalues --- 0.11027 0.14317 0.14667 0.15881 0.16132 Eigenvalues --- 0.16197 0.16432 0.16881 0.17435 0.19773 Eigenvalues --- 0.22250 0.23904 0.25384 0.27759 0.32477 Eigenvalues --- 0.33835 0.34351 0.34678 0.35029 0.35863 Eigenvalues --- 0.36286 0.39540 0.42824 0.43622 0.50826 Eigenvalues --- 0.54207 0.60509 0.61501 0.64661 0.73976 Eigenvalues --- 0.77273 0.86890 0.973841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.404 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.90350 -0.01595 0.11245 Cosine: 0.997 > 0.500 Length: 1.012 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.04470134 RMS(Int)= 0.00076073 Iteration 2 RMS(Cart)= 0.00108448 RMS(Int)= 0.00002563 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00002563 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63030 0.00075 0.00019 0.00079 0.00098 2.63128 R2 2.42817 -0.00046 0.00004 -0.00238 -0.00235 2.42582 R3 2.66549 -0.00078 -0.00048 0.00691 0.00643 2.67192 R4 2.73618 0.00050 0.00009 0.00133 0.00142 2.73760 R5 2.75826 0.00056 0.00007 0.00172 0.00178 2.76004 R6 1.93164 -0.00076 -0.00006 -0.00069 -0.00075 1.93089 R7 2.89128 0.00011 0.00008 0.00187 0.00195 2.89323 R8 2.28737 -0.00013 0.00002 -0.00048 -0.00046 2.28691 R9 2.54642 0.00160 0.00008 0.00252 0.00260 2.54902 R10 2.06751 -0.00037 -0.00021 0.00195 0.00174 2.06926 R11 2.07250 -0.00029 -0.00009 -0.00044 -0.00053 2.07197 R12 1.91393 0.00017 0.00008 -0.00065 -0.00057 1.91337 R13 1.91881 -0.00026 0.00003 -0.00051 -0.00048 1.91833 R14 1.84740 -0.00153 -0.00023 0.00087 0.00064 1.84804 R15 2.07478 -0.00021 -0.00010 0.00006 -0.00004 2.07474 R16 2.05952 0.00003 0.00009 -0.00080 -0.00071 2.05881 R17 2.06912 -0.00005 -0.00003 0.00004 0.00002 2.06914 A1 2.09453 0.00032 -0.00010 0.00099 0.00089 2.09542 A2 1.98150 0.00008 0.00010 0.00008 0.00018 1.98168 A3 2.20662 -0.00040 0.00001 -0.00100 -0.00099 2.20562 A4 2.09278 0.00025 0.00009 0.00583 0.00579 2.09857 A5 2.03443 0.00046 0.00019 -0.00616 -0.00602 2.02840 A6 2.04783 -0.00079 -0.00036 -0.00914 -0.00955 2.03828 A7 1.93110 0.00007 -0.00010 0.00292 0.00282 1.93392 A8 2.15176 0.00068 -0.00013 0.00407 0.00393 2.15569 A9 1.97348 -0.00035 0.00037 -0.00524 -0.00488 1.96860 A10 2.15731 -0.00033 -0.00021 0.00142 0.00121 2.15851 A11 2.05785 -0.00071 -0.00012 0.00032 0.00019 2.05804 A12 1.96258 0.00011 -0.00039 -0.00497 -0.00537 1.95721 A13 1.88633 -0.00003 0.00018 0.00505 0.00523 1.89156 A14 1.84393 0.00030 0.00006 -0.00196 -0.00191 1.84202 A15 1.86238 0.00015 -0.00006 -0.00464 -0.00470 1.85767 A16 1.83635 0.00030 0.00041 0.00699 0.00740 1.84375 A17 1.95810 0.00005 -0.00009 0.00225 0.00216 1.96026 A18 2.00638 -0.00005 -0.00025 -0.00359 -0.00384 2.00254 A19 1.93095 -0.00019 -0.00046 0.00306 0.00261 1.93356 A20 1.85467 -0.00014 -0.00033 0.00456 0.00423 1.85890 A21 1.95962 -0.00021 -0.00017 0.00224 0.00207 1.96169 A22 1.90070 0.00002 0.00007 0.00166 0.00173 1.90243 A23 1.89797 -0.00012 -0.00001 -0.00431 -0.00432 1.89365 A24 1.88421 0.00018 0.00009 0.00024 0.00032 1.88453 A25 1.90848 0.00014 0.00007 0.00089 0.00096 1.90944 A26 1.91254 0.00001 -0.00005 -0.00072 -0.00077 1.91178 D1 2.68004 -0.00031 -0.00194 -0.02531 -0.02729 2.65276 D2 0.03385 0.00010 -0.00167 -0.00244 -0.00408 0.02977 D3 -0.42831 -0.00025 -0.00241 -0.02721 -0.02965 -0.45796 D4 -3.07451 0.00015 -0.00214 -0.00434 -0.00644 -3.08095 D5 3.02138 0.00014 -0.00031 0.00356 0.00324 3.02462 D6 -0.15809 0.00009 0.00022 0.00575 0.00597 -0.15212 D7 -3.05297 0.00040 -0.00071 0.06438 0.06367 -2.98930 D8 -0.82655 0.00014 -0.00165 0.06758 0.06593 -0.76062 D9 0.12440 0.00044 -0.00121 0.06229 0.06108 0.18548 D10 2.35082 0.00018 -0.00215 0.06549 0.06334 2.41416 D11 -1.10253 -0.00004 -0.00523 -0.03277 -0.03798 -1.14051 D12 1.04952 -0.00013 -0.00560 -0.03976 -0.04534 1.00418 D13 3.06877 0.00028 -0.00522 -0.03093 -0.03613 3.03265 D14 1.53997 -0.00010 -0.00535 -0.05494 -0.06032 1.47965 D15 -2.59117 -0.00019 -0.00572 -0.06194 -0.06767 -2.65884 D16 -0.57192 0.00022 -0.00534 -0.05310 -0.05846 -0.63038 D17 1.31552 -0.00002 -0.00272 -0.00210 -0.00477 1.31075 D18 -0.77017 -0.00012 -0.00277 -0.00491 -0.00763 -0.77780 D19 -2.85339 -0.00006 -0.00275 -0.00249 -0.00519 -2.85858 D20 -1.34372 0.00009 -0.00258 0.01583 0.01319 -1.33053 D21 2.85377 -0.00001 -0.00263 0.01302 0.01033 2.86410 D22 0.77055 0.00004 -0.00261 0.01544 0.01277 0.78332 D23 2.82016 0.00009 0.01043 0.03782 0.04825 2.86841 D24 0.60951 0.00022 0.01099 0.04602 0.05701 0.66652 D25 -1.33882 -0.00031 0.01054 0.04095 0.05148 -1.28734 D26 -0.35866 0.00010 0.01152 0.04517 0.05670 -0.30196 D27 -2.56931 0.00023 0.01209 0.05337 0.06546 -2.50385 D28 1.76554 -0.00030 0.01163 0.04830 0.05994 1.82548 D29 -3.13578 -0.00005 -0.00022 -0.01248 -0.01270 3.13471 D30 -0.03155 -0.00002 0.00089 -0.00505 -0.00416 -0.03571 Item Value Threshold Converged? Maximum Force 0.001605 0.002500 YES RMS Force 0.000401 0.001667 YES Maximum Displacement 0.158076 0.010000 NO RMS Displacement 0.044462 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.392415 0.000000 3 N 1.283689 2.318892 0.000000 4 C 3.183987 2.553351 4.158909 0.000000 5 C 2.463573 1.448674 3.591823 1.531033 0.000000 6 O 4.237168 3.663862 5.273413 1.210180 2.419613 7 N 1.413919 2.347488 2.408276 3.284644 2.748604 8 O 3.144151 2.758325 3.744734 1.348884 2.400757 9 C 2.422601 1.460550 2.688298 3.343993 2.477669 10 H 1.903598 3.185251 1.021785 4.828603 4.348355 11 H 2.780788 2.119751 4.044442 2.107462 1.095004 12 H 3.353556 2.074233 4.374174 2.120433 1.096438 13 H 2.027681 3.227130 2.567948 4.187347 3.757293 14 H 2.056920 2.551430 3.178334 3.470420 2.671733 15 H 4.001012 3.723728 4.540895 1.877622 3.232036 16 H 2.856389 2.135545 2.903221 3.273654 2.913349 17 H 2.587472 2.087184 2.435775 4.326710 3.374545 18 H 3.316785 2.084920 3.738133 3.611866 2.627372 6 7 8 9 10 6 O 0.000000 7 N 4.034393 0.000000 8 O 2.257039 3.569664 0.000000 9 C 4.505915 3.682435 3.163885 0.000000 10 H 5.854769 2.496914 4.423652 3.704080 0.000000 11 H 2.582743 2.544491 3.205566 3.379258 4.628908 12 H 2.797812 3.784844 2.983118 2.570184 5.223256 13 H 4.884920 1.012511 4.321899 4.442380 2.234091 14 H 4.067101 1.015138 4.084163 3.975625 3.327116 15 H 2.299061 4.255382 0.977938 4.109703 5.118699 16 H 4.439472 4.112169 2.685487 1.097905 3.897871 17 H 5.505522 3.949150 4.067033 1.089475 3.387769 18 H 4.643353 4.425855 3.677304 1.094942 4.739684 11 12 13 14 15 11 H 0.000000 12 H 1.746001 0.000000 13 H 3.521994 4.792277 0.000000 14 H 2.104736 3.592388 1.668879 0.000000 15 H 3.916479 3.760448 4.921711 4.788209 0.000000 16 H 3.942173 3.055240 4.822576 4.587592 3.525025 17 H 4.126868 3.528255 4.532848 4.279793 5.002350 18 H 3.497666 2.246485 5.270939 4.514661 4.582767 16 17 18 16 H 0.000000 17 H 1.769361 0.000000 18 H 1.789695 1.784293 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429058 -0.468726 0.019815 2 7 0 -0.661602 0.504775 -0.614319 3 7 0 -2.366059 -0.124087 0.826729 4 6 0 1.727069 -0.054912 0.093217 5 6 0 0.701390 0.215487 -1.010834 6 8 0 2.805065 -0.567081 -0.107140 7 7 0 -1.034965 -1.790316 -0.292048 8 8 0 1.314899 0.370711 1.305013 9 6 0 -0.967409 1.891448 -0.272517 10 1 0 -2.906703 -0.938513 1.124148 11 1 0 0.761275 -0.645883 -1.684250 12 1 0 1.082275 1.067556 -1.586231 13 1 0 -1.686750 -2.479523 0.061997 14 1 0 -0.835951 -1.953729 -1.273982 15 1 0 2.029011 0.148696 1.935183 16 1 0 -0.590558 2.170460 0.720222 17 1 0 -2.048479 2.026512 -0.271938 18 1 0 -0.517403 2.542998 -1.028741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5207786 1.1929853 1.0458441 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1965817629 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539534171 A.U. after 12 cycles Convg = 0.6436D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003553988 RMS 0.000667049 Step number 38 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.41D-01 RLast= 2.34D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00003 0.00143 0.00670 0.00858 0.00982 Eigenvalues --- 0.01902 0.02926 0.03156 0.03548 0.03920 Eigenvalues --- 0.04798 0.05096 0.05661 0.07608 0.07874 Eigenvalues --- 0.11051 0.14316 0.15469 0.15840 0.16134 Eigenvalues --- 0.16300 0.16436 0.16881 0.17460 0.20558 Eigenvalues --- 0.21846 0.23732 0.25709 0.27679 0.32468 Eigenvalues --- 0.33823 0.34283 0.34660 0.34959 0.35735 Eigenvalues --- 0.36137 0.39519 0.42550 0.44429 0.52919 Eigenvalues --- 0.55357 0.60541 0.61479 0.65202 0.73986 Eigenvalues --- 0.77316 0.82127 0.975631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.941 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.05886408 RMS(Int)= 0.00177947 Iteration 2 RMS(Cart)= 0.00263107 RMS(Int)= 0.00002821 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00002798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002798 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63128 0.00144 0.00000 -0.00006 -0.00006 2.63122 R2 2.42582 0.00019 0.00000 0.00171 0.00171 2.42753 R3 2.67192 -0.00355 0.00000 -0.00804 -0.00804 2.66388 R4 2.73760 -0.00003 0.00000 0.00207 0.00207 2.73967 R5 2.76004 0.00073 0.00000 -0.00040 -0.00040 2.75964 R6 1.93089 -0.00046 0.00000 -0.00078 -0.00078 1.93012 R7 2.89323 0.00047 0.00000 -0.00179 -0.00179 2.89144 R8 2.28691 -0.00033 0.00000 -0.00012 -0.00012 2.28678 R9 2.54902 0.00051 0.00000 0.00136 0.00136 2.55038 R10 2.06926 -0.00125 0.00000 -0.00088 -0.00088 2.06838 R11 2.07197 -0.00020 0.00000 -0.00067 -0.00067 2.07130 R12 1.91337 0.00035 0.00000 0.00048 0.00048 1.91384 R13 1.91833 -0.00036 0.00000 -0.00057 -0.00057 1.91776 R14 1.84804 -0.00186 0.00000 -0.00280 -0.00280 1.84523 R15 2.07474 -0.00045 0.00000 -0.00081 -0.00081 2.07393 R16 2.05881 0.00019 0.00000 0.00091 0.00091 2.05972 R17 2.06914 0.00007 0.00000 -0.00057 -0.00057 2.06857 A1 2.09542 0.00014 0.00000 -0.00049 -0.00050 2.09492 A2 1.98168 0.00089 0.00000 0.00016 0.00016 1.98183 A3 2.20562 -0.00104 0.00000 0.00016 0.00015 2.20578 A4 2.09857 -0.00089 0.00000 -0.00517 -0.00529 2.09328 A5 2.02840 0.00115 0.00000 0.00521 0.00515 2.03355 A6 2.03828 -0.00029 0.00000 0.00991 0.00986 2.04814 A7 1.93392 -0.00023 0.00000 -0.00135 -0.00135 1.93257 A8 2.15569 -0.00057 0.00000 0.00520 0.00518 2.16087 A9 1.96860 0.00132 0.00000 -0.00258 -0.00260 1.96600 A10 2.15851 -0.00076 0.00000 -0.00295 -0.00297 2.15554 A11 2.05804 -0.00013 0.00000 -0.00775 -0.00777 2.05027 A12 1.95721 0.00040 0.00000 0.00335 0.00337 1.96058 A13 1.89156 -0.00069 0.00000 -0.00812 -0.00813 1.88343 A14 1.84202 -0.00011 0.00000 0.00657 0.00657 1.84859 A15 1.85767 0.00072 0.00000 0.00359 0.00353 1.86120 A16 1.84375 -0.00015 0.00000 0.00377 0.00376 1.84751 A17 1.96026 -0.00015 0.00000 0.00298 0.00296 1.96322 A18 2.00254 0.00030 0.00000 0.00796 0.00794 2.01048 A19 1.93356 -0.00048 0.00000 -0.00046 -0.00050 1.93306 A20 1.85890 -0.00075 0.00000 -0.00391 -0.00391 1.85499 A21 1.96169 -0.00044 0.00000 -0.00349 -0.00349 1.95820 A22 1.90243 -0.00026 0.00000 -0.00085 -0.00085 1.90158 A23 1.89365 0.00037 0.00000 0.00240 0.00240 1.89605 A24 1.88453 0.00033 0.00000 0.00092 0.00091 1.88544 A25 1.90944 0.00002 0.00000 0.00140 0.00140 1.91084 A26 1.91178 -0.00001 0.00000 -0.00037 -0.00037 1.91141 D1 2.65276 -0.00015 0.00000 0.03484 0.03481 2.68756 D2 0.02977 -0.00002 0.00000 0.01161 0.01165 0.04142 D3 -0.45796 -0.00010 0.00000 0.04042 0.04038 -0.41758 D4 -3.08095 0.00003 0.00000 0.01719 0.01723 -3.06372 D5 3.02462 0.00006 0.00000 0.00932 0.00932 3.03394 D6 -0.15212 0.00004 0.00000 0.00297 0.00297 -0.14916 D7 -2.98930 0.00006 0.00000 -0.02241 -0.02242 -3.01172 D8 -0.76062 -0.00049 0.00000 -0.01341 -0.01340 -0.77402 D9 0.18548 0.00008 0.00000 -0.01640 -0.01641 0.16907 D10 2.41416 -0.00047 0.00000 -0.00740 -0.00739 2.40676 D11 -1.14051 0.00010 0.00000 0.05505 0.05508 -1.08543 D12 1.00418 0.00019 0.00000 0.06084 0.06086 1.06504 D13 3.03265 -0.00020 0.00000 0.06235 0.06233 3.09498 D14 1.47965 0.00038 0.00000 0.07703 0.07704 1.55669 D15 -2.65884 0.00046 0.00000 0.08282 0.08281 -2.57603 D16 -0.63038 0.00008 0.00000 0.08433 0.08429 -0.54609 D17 1.31075 -0.00022 0.00000 -0.01638 -0.01633 1.29442 D18 -0.77780 -0.00018 0.00000 -0.01476 -0.01471 -0.79251 D19 -2.85858 -0.00022 0.00000 -0.01522 -0.01517 -2.87374 D20 -1.33053 0.00011 0.00000 -0.03425 -0.03430 -1.36483 D21 2.86410 0.00015 0.00000 -0.03263 -0.03268 2.83142 D22 0.78332 0.00011 0.00000 -0.03309 -0.03314 0.75018 D23 2.86841 0.00031 0.00000 -0.10487 -0.10487 2.76354 D24 0.66652 -0.00003 0.00000 -0.10936 -0.10934 0.55718 D25 -1.28734 -0.00011 0.00000 -0.11793 -0.11794 -1.40528 D26 -0.30196 0.00019 0.00000 -0.11715 -0.11716 -0.41911 D27 -2.50385 -0.00015 0.00000 -0.12164 -0.12163 -2.62547 D28 1.82548 -0.00023 0.00000 -0.13020 -0.13023 1.69525 D29 3.13471 0.00021 0.00000 0.00946 0.00944 -3.13904 D30 -0.03571 0.00010 0.00000 -0.00268 -0.00265 -0.03836 Item Value Threshold Converged? Maximum Force 0.003554 0.002500 NO RMS Force 0.000667 0.001667 YES Maximum Displacement 0.260493 0.010000 NO RMS Displacement 0.059294 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.392383 0.000000 3 N 1.284592 2.319304 0.000000 4 C 3.145733 2.547478 4.148254 0.000000 5 C 2.460752 1.449770 3.596853 1.530085 0.000000 6 O 4.162890 3.649551 5.227396 1.210114 2.421994 7 N 1.409664 2.344012 2.405323 3.184915 2.730925 8 O 3.158696 2.769314 3.792047 1.349603 2.398461 9 C 2.426263 1.460338 2.694676 3.386000 2.485911 10 H 1.903188 3.185070 1.021373 4.794007 4.347521 11 H 2.802424 2.122686 4.065682 2.111333 1.094538 12 H 3.349152 2.068988 4.366703 2.122030 1.096083 13 H 2.026027 3.226721 2.566218 4.080267 3.740265 14 H 2.057890 2.558594 3.178194 3.361832 2.651533 15 H 3.991572 3.726399 4.568911 1.874536 3.227196 16 H 2.850724 2.132597 2.900099 3.344799 2.934661 17 H 2.597174 2.086748 2.449637 4.359666 3.376608 18 H 3.321745 2.086252 3.745875 3.656025 2.628938 6 7 8 9 10 6 O 0.000000 7 N 3.870808 0.000000 8 O 2.255834 3.536304 0.000000 9 C 4.558562 3.680197 3.203221 0.000000 10 H 5.769491 2.493571 4.456341 3.710756 0.000000 11 H 2.567159 2.579373 3.234451 3.370353 4.652462 12 H 2.846507 3.783272 2.926665 2.549283 5.216379 13 H 4.697894 1.012763 4.285464 4.444741 2.231458 14 H 3.885572 1.014836 4.043091 3.985218 3.323668 15 H 2.292780 4.183345 0.976456 4.156410 5.124383 16 H 4.529611 4.097690 2.746717 1.097476 3.891609 17 H 5.539646 3.955652 4.119175 1.089957 3.405760 18 H 4.716019 4.425653 3.694565 1.094638 4.748895 11 12 13 14 15 11 H 0.000000 12 H 1.747833 0.000000 13 H 3.555191 4.791586 0.000000 14 H 2.118247 3.610899 1.668550 0.000000 15 H 3.938385 3.715307 4.837675 4.707464 0.000000 16 H 3.958382 3.030878 4.807147 4.586214 3.601631 17 H 4.106907 3.510086 4.548350 4.294790 5.059361 18 H 3.467513 2.223289 5.276991 4.528785 4.616041 16 17 18 16 H 0.000000 17 H 1.769989 0.000000 18 H 1.789986 1.784203 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394344 -0.514365 0.010878 2 7 0 -0.683523 0.518649 -0.594390 3 7 0 -2.367729 -0.245821 0.804971 4 6 0 1.711500 -0.020647 0.085805 5 6 0 0.690549 0.307364 -1.005629 6 8 0 2.765914 -0.576304 -0.123559 7 7 0 -0.902826 -1.797129 -0.305472 8 8 0 1.331642 0.422416 1.302699 9 6 0 -1.073802 1.878355 -0.231806 10 1 0 -2.850819 -1.100512 1.086628 11 1 0 0.783666 -0.487423 -1.752393 12 1 0 1.039825 1.222613 -1.497283 13 1 0 -1.499843 -2.537392 0.042767 14 1 0 -0.680281 -1.945122 -1.284484 15 1 0 2.043378 0.168312 1.921026 16 1 0 -0.736341 2.151743 0.776079 17 1 0 -2.160961 1.952772 -0.255293 18 1 0 -0.643944 2.571980 -0.961422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4997526 1.2128875 1.0513684 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.7632702092 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539594614 A.U. after 12 cycles Convg = 0.7586D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000974004 RMS 0.000280342 Step number 39 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.12D-01 RLast= 3.49D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00068 0.00091 0.00561 0.00741 0.00942 Eigenvalues --- 0.01919 0.02801 0.03123 0.03586 0.03935 Eigenvalues --- 0.04754 0.05175 0.05847 0.07628 0.07878 Eigenvalues --- 0.10773 0.14368 0.15483 0.15714 0.16128 Eigenvalues --- 0.16136 0.16480 0.16887 0.17440 0.20789 Eigenvalues --- 0.21844 0.23499 0.25204 0.27647 0.32488 Eigenvalues --- 0.33765 0.33907 0.34494 0.34861 0.35446 Eigenvalues --- 0.35951 0.39582 0.41023 0.44136 0.49669 Eigenvalues --- 0.54424 0.59432 0.60657 0.61603 0.71670 Eigenvalues --- 0.74118 0.78665 0.974611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.96271 0.07668 -0.62802 0.09609 0.49255 Cosine: 0.946 > 0.500 Length: 1.196 GDIIS step was calculated using 5 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.04323772 RMS(Int)= 0.00099762 Iteration 2 RMS(Cart)= 0.00112787 RMS(Int)= 0.00005230 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00005230 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63122 0.00047 0.00031 0.00469 0.00500 2.63623 R2 2.42753 -0.00019 -0.00022 -0.00153 -0.00174 2.42578 R3 2.66388 -0.00097 0.00050 -0.00403 -0.00353 2.66035 R4 2.73967 -0.00008 -0.00038 0.00474 0.00435 2.74402 R5 2.75964 0.00034 0.00019 0.00263 0.00282 2.76245 R6 1.93012 -0.00015 0.00021 -0.00149 -0.00128 1.92883 R7 2.89144 0.00030 0.00068 0.00168 0.00237 2.89381 R8 2.28678 -0.00025 -0.00002 -0.00044 -0.00046 2.28632 R9 2.55038 0.00061 -0.00021 0.00332 0.00311 2.55349 R10 2.06838 -0.00063 -0.00030 -0.00296 -0.00327 2.06511 R11 2.07130 -0.00005 0.00005 -0.00136 -0.00131 2.06999 R12 1.91384 0.00005 0.00016 -0.00048 -0.00032 1.91353 R13 1.91776 -0.00018 0.00031 -0.00119 -0.00088 1.91688 R14 1.84523 -0.00055 0.00031 -0.00317 -0.00286 1.84237 R15 2.07393 -0.00008 0.00008 -0.00076 -0.00069 2.07324 R16 2.05972 0.00004 0.00003 -0.00075 -0.00072 2.05900 R17 2.06857 0.00003 0.00003 0.00099 0.00102 2.06959 A1 2.09492 -0.00035 -0.00050 0.00196 0.00145 2.09637 A2 1.98183 0.00087 0.00076 -0.00172 -0.00096 1.98088 A3 2.20578 -0.00053 -0.00024 -0.00009 -0.00034 2.20544 A4 2.09328 0.00033 0.00085 -0.00690 -0.00626 2.08702 A5 2.03355 -0.00001 -0.00122 0.00185 0.00035 2.03390 A6 2.04814 -0.00040 -0.00263 -0.00901 -0.01182 2.03632 A7 1.93257 -0.00002 -0.00026 0.00107 0.00081 1.93338 A8 2.16087 -0.00052 -0.00170 -0.00124 -0.00293 2.15794 A9 1.96600 0.00059 0.00154 0.00365 0.00520 1.97120 A10 2.15554 -0.00007 0.00026 -0.00251 -0.00224 2.15330 A11 2.05027 0.00005 0.00209 0.00192 0.00402 2.05430 A12 1.96058 0.00035 -0.00062 -0.00229 -0.00292 1.95766 A13 1.88343 -0.00024 0.00146 -0.00575 -0.00428 1.87914 A14 1.84859 -0.00024 -0.00123 0.00024 -0.00097 1.84762 A15 1.86120 0.00027 -0.00034 0.00224 0.00193 1.86313 A16 1.84751 -0.00023 -0.00183 0.00432 0.00249 1.85000 A17 1.96322 -0.00021 -0.00148 0.00172 0.00026 1.96348 A18 2.01048 0.00006 -0.00233 -0.00333 -0.00565 2.00484 A19 1.93306 -0.00018 -0.00164 -0.00064 -0.00225 1.93081 A20 1.85499 -0.00019 0.00023 -0.00213 -0.00190 1.85308 A21 1.95820 0.00003 0.00067 0.00069 0.00136 1.95956 A22 1.90158 -0.00011 0.00032 -0.00352 -0.00320 1.89838 A23 1.89605 0.00009 -0.00027 -0.00018 -0.00046 1.89559 A24 1.88544 0.00009 -0.00023 0.00169 0.00147 1.88691 A25 1.91084 -0.00010 -0.00048 0.00122 0.00074 1.91158 A26 1.91141 0.00000 -0.00002 0.00007 0.00005 1.91146 D1 2.68756 -0.00022 -0.01058 -0.04241 -0.05304 2.63453 D2 0.04142 0.00008 -0.00356 -0.01006 -0.01358 0.02785 D3 -0.41758 -0.00022 -0.01125 -0.04645 -0.05775 -0.47533 D4 -3.06372 0.00009 -0.00423 -0.01410 -0.01829 -3.08201 D5 3.03394 -0.00009 -0.00211 -0.00362 -0.00573 3.02821 D6 -0.14916 -0.00007 -0.00133 0.00095 -0.00038 -0.14953 D7 -3.01172 0.00020 0.00477 0.00490 0.00968 -3.00204 D8 -0.77402 -0.00019 -0.00088 0.00260 0.00171 -0.77232 D9 0.16907 0.00020 0.00406 0.00051 0.00458 0.17365 D10 2.40676 -0.00020 -0.00159 -0.00179 -0.00339 2.40337 D11 -1.08543 0.00021 -0.01494 0.01954 0.00452 -1.08091 D12 1.06504 0.00023 -0.01546 0.01943 0.00389 1.06893 D13 3.09498 0.00000 -0.01714 0.01985 0.00265 3.09763 D14 1.55669 0.00001 -0.02162 -0.01008 -0.03163 1.52505 D15 -2.57603 0.00003 -0.02213 -0.01019 -0.03226 -2.60829 D16 -0.54609 -0.00019 -0.02382 -0.00977 -0.03350 -0.57959 D17 1.29442 0.00001 -0.00573 0.05518 0.04944 1.34386 D18 -0.79251 -0.00004 -0.00609 0.05498 0.04889 -0.74362 D19 -2.87374 -0.00003 -0.00609 0.05703 0.05093 -2.82281 D20 -1.36483 0.00010 0.00007 0.08617 0.08624 -1.27859 D21 2.83142 0.00005 -0.00028 0.08596 0.08569 2.91711 D22 0.75018 0.00006 -0.00028 0.08802 0.08774 0.83792 D23 2.76354 0.00015 0.03809 0.00997 0.04806 2.81161 D24 0.55718 -0.00016 0.03844 0.01144 0.04987 0.60705 D25 -1.40528 0.00009 0.04117 0.00548 0.04666 -1.35862 D26 -0.41911 0.00015 0.04183 0.00699 0.04882 -0.37029 D27 -2.62547 -0.00016 0.04218 0.00845 0.05063 -2.57484 D28 1.69525 0.00009 0.04491 0.00250 0.04742 1.74267 D29 -3.13904 0.00006 -0.00142 0.00143 0.00003 -3.13901 D30 -0.03836 0.00005 0.00228 -0.00151 0.00076 -0.03760 Item Value Threshold Converged? Maximum Force 0.000974 0.002500 YES RMS Force 0.000280 0.001667 YES Maximum Displacement 0.144409 0.010000 NO RMS Displacement 0.043198 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.395032 0.000000 3 N 1.283669 2.321812 0.000000 4 C 3.146309 2.553615 4.120669 0.000000 5 C 2.460568 1.452075 3.588036 1.531337 0.000000 6 O 4.182260 3.659583 5.217410 1.209870 2.421062 7 N 1.407795 2.343922 2.402617 3.223854 2.739971 8 O 3.131361 2.772777 3.724289 1.351247 2.404990 9 C 2.430036 1.461828 2.699542 3.366885 2.480154 10 H 1.902388 3.187060 1.020694 4.774491 4.341686 11 H 2.798654 2.121351 4.060587 2.110437 1.092810 12 H 3.347788 2.067327 4.360993 2.124075 1.095390 13 H 2.024410 3.226735 2.563919 4.113367 3.747865 14 H 2.052297 2.551815 3.171637 3.432709 2.678786 15 H 3.973114 3.731294 4.505962 1.873581 3.230098 16 H 2.876228 2.134574 2.939369 3.276644 2.890294 17 H 2.580466 2.085444 2.423935 4.331045 3.380882 18 H 3.319967 2.087616 3.742295 3.682792 2.650660 6 7 8 9 10 6 O 0.000000 7 N 3.941725 0.000000 8 O 2.255736 3.544971 0.000000 9 C 4.534037 3.681991 3.190818 0.000000 10 H 5.773687 2.491693 4.390533 3.714226 0.000000 11 H 2.575182 2.572014 3.227178 3.370568 4.648549 12 H 2.829565 3.785046 2.954602 2.543878 5.211996 13 H 4.769477 1.012594 4.281745 4.446356 2.229960 14 H 3.998367 1.014371 4.078359 3.976825 3.318517 15 H 2.289877 4.207755 0.974942 4.139799 5.064221 16 H 4.448060 4.119915 2.699386 1.097113 3.933460 17 H 5.514284 3.938804 4.066960 1.089576 3.377527 18 H 4.729331 4.422706 3.746059 1.095178 4.741618 11 12 13 14 15 11 H 0.000000 12 H 1.747543 0.000000 13 H 3.550349 4.793095 0.000000 14 H 2.141473 3.621374 1.666732 0.000000 15 H 3.929567 3.734201 4.851625 4.760993 0.000000 16 H 3.921574 2.976153 4.837576 4.592870 3.548698 17 H 4.127176 3.525835 4.526230 4.276434 5.001976 18 H 3.485268 2.250803 5.270129 4.510912 4.661881 16 17 18 16 H 0.000000 17 H 1.770328 0.000000 18 H 1.790599 1.784368 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400839 -0.497393 0.012401 2 7 0 -0.680131 0.520912 -0.611897 3 7 0 -2.337408 -0.208589 0.841399 4 6 0 1.710661 -0.037268 0.090598 5 6 0 0.696064 0.284550 -1.010320 6 8 0 2.778873 -0.566353 -0.116223 7 7 0 -0.961976 -1.789366 -0.334142 8 8 0 1.310290 0.376325 1.313100 9 6 0 -1.029606 1.890804 -0.240140 10 1 0 -2.838009 -1.050110 1.129597 11 1 0 0.780844 -0.524249 -1.740313 12 1 0 1.055254 1.187057 -1.516625 13 1 0 -1.572391 -2.514497 0.022121 14 1 0 -0.781713 -1.927795 -1.322722 15 1 0 2.022000 0.126594 1.930849 16 1 0 -0.619251 2.174047 0.737120 17 1 0 -2.114780 1.974160 -0.188894 18 1 0 -0.646331 2.570151 -1.008908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4889510 1.2099696 1.0570162 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.7143353600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539595060 A.U. after 12 cycles Convg = 0.7932D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000878684 RMS 0.000260017 Step number 40 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D-02 RLast= 2.34D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00054 0.00199 0.00531 0.00757 0.00947 Eigenvalues --- 0.01911 0.02902 0.03129 0.03628 0.03928 Eigenvalues --- 0.04875 0.05196 0.06092 0.07625 0.07901 Eigenvalues --- 0.11350 0.14343 0.15303 0.15668 0.16066 Eigenvalues --- 0.16166 0.16455 0.16870 0.17423 0.20375 Eigenvalues --- 0.21726 0.23860 0.24906 0.27596 0.32523 Eigenvalues --- 0.33575 0.34066 0.34448 0.34819 0.35352 Eigenvalues --- 0.36031 0.39260 0.41494 0.43660 0.48834 Eigenvalues --- 0.54296 0.59402 0.60616 0.61672 0.72041 Eigenvalues --- 0.74195 0.78761 0.974571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.47086 0.45805 -0.01074 0.04014 0.04168 Cosine: 0.796 > 0.500 Length: 1.282 GDIIS step was calculated using 5 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.02517741 RMS(Int)= 0.00040280 Iteration 2 RMS(Cart)= 0.00043089 RMS(Int)= 0.00002160 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63623 -0.00024 -0.00287 0.00036 -0.00251 2.63372 R2 2.42578 0.00053 0.00094 0.00040 0.00134 2.42712 R3 2.66035 0.00026 0.00243 -0.00145 0.00099 2.66134 R4 2.74402 -0.00057 -0.00276 -0.00041 -0.00317 2.74086 R5 2.76245 -0.00027 -0.00166 0.00024 -0.00142 2.76104 R6 1.92883 0.00050 0.00092 0.00023 0.00114 1.92997 R7 2.89381 -0.00054 -0.00124 -0.00017 -0.00140 2.89240 R8 2.28632 0.00008 0.00027 -0.00016 0.00011 2.28643 R9 2.55349 -0.00077 -0.00210 0.00019 -0.00191 2.55157 R10 2.06511 0.00024 0.00178 -0.00023 0.00155 2.06666 R11 2.06999 0.00040 0.00090 0.00020 0.00110 2.07109 R12 1.91353 0.00027 0.00014 0.00051 0.00065 1.91418 R13 1.91688 0.00046 0.00059 0.00042 0.00101 1.91789 R14 1.84237 0.00088 0.00196 -0.00014 0.00182 1.84419 R15 2.07324 0.00016 0.00055 0.00005 0.00060 2.07384 R16 2.05900 -0.00002 0.00030 0.00023 0.00053 2.05953 R17 2.06959 -0.00004 -0.00047 -0.00023 -0.00070 2.06888 A1 2.09637 0.00024 -0.00083 -0.00021 -0.00104 2.09533 A2 1.98088 -0.00012 0.00056 0.00114 0.00170 1.98258 A3 2.20544 -0.00011 0.00018 -0.00094 -0.00076 2.20468 A4 2.08702 0.00020 0.00323 -0.00079 0.00253 2.08955 A5 2.03390 -0.00005 -0.00047 -0.00111 -0.00147 2.03244 A6 2.03632 -0.00015 0.00626 -0.00160 0.00474 2.04106 A7 1.93338 -0.00006 -0.00056 -0.00026 -0.00082 1.93256 A8 2.15794 -0.00042 0.00059 -0.00084 -0.00025 2.15769 A9 1.97120 -0.00001 -0.00217 0.00059 -0.00158 1.96962 A10 2.15330 0.00044 0.00155 0.00034 0.00190 2.15519 A11 2.05430 -0.00013 -0.00102 -0.00003 -0.00104 2.05326 A12 1.95766 0.00041 0.00211 0.00170 0.00381 1.96146 A13 1.87914 0.00032 0.00246 0.00063 0.00309 1.88224 A14 1.84762 -0.00022 -0.00009 -0.00021 -0.00030 1.84732 A15 1.86313 -0.00009 -0.00083 0.00030 -0.00052 1.86261 A16 1.85000 -0.00034 -0.00313 -0.00281 -0.00594 1.84406 A17 1.96348 -0.00019 -0.00079 -0.00157 -0.00236 1.96112 A18 2.00484 0.00024 0.00253 -0.00007 0.00247 2.00731 A19 1.93081 -0.00007 0.00107 -0.00292 -0.00183 1.92898 A20 1.85308 -0.00002 0.00128 -0.00082 0.00046 1.85354 A21 1.95956 -0.00008 -0.00034 -0.00049 -0.00083 1.95873 A22 1.89838 0.00005 0.00159 0.00069 0.00228 1.90066 A23 1.89559 0.00004 0.00043 0.00012 0.00055 1.89614 A24 1.88691 0.00003 -0.00101 0.00019 -0.00082 1.88609 A25 1.91158 -0.00008 -0.00076 -0.00057 -0.00133 1.91025 A26 1.91146 0.00005 0.00011 0.00008 0.00019 1.91165 D1 2.63453 0.00015 0.02790 -0.00222 0.02570 2.66023 D2 0.02785 0.00019 0.00778 0.00509 0.01286 0.04070 D3 -0.47533 0.00013 0.03061 -0.00195 0.02867 -0.44665 D4 -3.08201 0.00017 0.01049 0.00536 0.01583 -3.06617 D5 3.02821 -0.00017 0.00197 -0.00105 0.00092 3.02912 D6 -0.14953 -0.00014 -0.00111 -0.00131 -0.00242 -0.15195 D7 -3.00204 0.00001 -0.00760 0.00995 0.00236 -2.99968 D8 -0.77232 -0.00004 -0.00453 0.00434 -0.00019 -0.77251 D9 0.17365 -0.00001 -0.00466 0.01021 0.00555 0.17920 D10 2.40337 -0.00007 -0.00159 0.00460 0.00300 2.40637 D11 -1.08091 0.00006 -0.00031 0.00347 0.00319 -1.07772 D12 1.06893 0.00000 0.00062 0.00467 0.00531 1.07425 D13 3.09763 0.00001 -0.00050 0.00259 0.00211 3.09974 D14 1.52505 0.00004 0.01797 -0.00370 0.01424 1.53930 D15 -2.60829 -0.00001 0.01890 -0.00251 0.01637 -2.59192 D16 -0.57959 -0.00000 0.01777 -0.00459 0.01317 -0.56642 D17 1.34386 -0.00001 -0.02316 -0.01747 -0.04063 1.30324 D18 -0.74362 -0.00003 -0.02274 -0.01785 -0.04060 -0.78422 D19 -2.82281 -0.00014 -0.02404 -0.01841 -0.04246 -2.86527 D20 -1.27859 -0.00008 -0.04187 -0.01062 -0.05248 -1.33107 D21 2.91711 -0.00010 -0.04145 -0.01101 -0.05246 2.86465 D22 0.83792 -0.00020 -0.04275 -0.01157 -0.05432 0.78361 D23 2.81161 -0.00009 -0.02529 0.00794 -0.01734 2.79427 D24 0.60705 -0.00035 -0.02731 0.00585 -0.02145 0.58560 D25 -1.35862 0.00017 -0.02338 0.00899 -0.01439 -1.37301 D26 -0.37029 0.00009 -0.02598 0.01062 -0.01536 -0.38565 D27 -2.57484 -0.00017 -0.02800 0.00853 -0.01947 -2.59431 D28 1.74267 0.00035 -0.02407 0.01166 -0.01241 1.73026 D29 -3.13901 -0.00002 0.00046 0.00003 0.00048 -3.13853 D30 -0.03760 0.00014 -0.00026 0.00266 0.00240 -0.03519 Item Value Threshold Converged? Maximum Force 0.000879 0.002500 YES RMS Force 0.000260 0.001667 YES Maximum Displacement 0.088063 0.010000 NO RMS Displacement 0.025203 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.393704 0.000000 3 N 1.284378 2.320559 0.000000 4 C 3.143412 2.550754 4.132787 0.000000 5 C 2.459780 1.450399 3.591728 1.530594 0.000000 6 O 4.172976 3.654779 5.223913 1.209927 2.420277 7 N 1.408318 2.344558 2.403254 3.199658 2.735594 8 O 3.135309 2.770875 3.749462 1.350235 2.402285 9 C 2.427174 1.461078 2.695342 3.374994 2.481703 10 H 1.902939 3.186083 1.021298 4.782133 4.344051 11 H 2.804282 2.123145 4.066956 2.110152 1.093628 12 H 3.348607 2.068577 4.363843 2.123460 1.095973 13 H 2.023603 3.226040 2.562387 4.095028 3.744720 14 H 2.054742 2.555723 3.174733 3.392097 2.665188 15 H 3.974926 3.729501 4.531198 1.873709 3.228921 16 H 2.855475 2.133582 2.907428 3.313007 2.915165 17 H 2.593675 2.086654 2.443768 4.347098 3.377422 18 H 3.322275 2.087085 3.745285 3.660030 2.634337 6 7 8 9 10 6 O 0.000000 7 N 3.906230 0.000000 8 O 2.256027 3.524755 0.000000 9 C 4.543636 3.680534 3.198631 0.000000 10 H 5.773713 2.491460 4.411931 3.711079 0.000000 11 H 2.569285 2.582402 3.229528 3.370540 4.655044 12 H 2.833912 3.785466 2.946652 2.546701 5.214401 13 H 4.738057 1.012940 4.269214 4.443291 2.227120 14 H 3.939966 1.014906 4.047117 3.982351 3.320156 15 H 2.291407 4.180974 0.975903 4.149651 5.085118 16 H 4.490757 4.101251 2.727177 1.097430 3.899965 17 H 5.527631 3.951556 4.099105 1.089857 3.398750 18 H 4.710091 4.426398 3.715681 1.094806 4.747420 11 12 13 14 15 11 H 0.000000 12 H 1.744738 0.000000 13 H 3.559814 4.793594 0.000000 14 H 2.135200 3.618063 1.666397 0.000000 15 H 3.932392 3.728989 4.832114 4.720866 0.000000 16 H 3.942939 3.011290 4.812372 4.585785 3.579215 17 H 4.116815 3.515200 4.539833 4.289295 5.037756 18 H 3.473678 2.231089 5.274793 4.525532 4.632529 16 17 18 16 H 0.000000 17 H 1.770284 0.000000 18 H 1.789712 1.784412 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395588 -0.506527 0.006568 2 7 0 -0.682180 0.523500 -0.603764 3 7 0 -2.352975 -0.233034 0.817888 4 6 0 1.709941 -0.027135 0.089707 5 6 0 0.694096 0.304965 -1.005961 6 8 0 2.775020 -0.560183 -0.123342 7 7 0 -0.926367 -1.791816 -0.326934 8 8 0 1.312545 0.380299 1.314129 9 6 0 -1.053115 1.885135 -0.225468 10 1 0 -2.843733 -1.083834 1.097792 11 1 0 0.788927 -0.489305 -1.751725 12 1 0 1.048864 1.217323 -1.498810 13 1 0 -1.533967 -2.525362 0.017712 14 1 0 -0.722184 -1.932050 -1.311148 15 1 0 2.024880 0.125166 1.930468 16 1 0 -0.689992 2.151461 0.775314 17 1 0 -2.139862 1.967379 -0.223634 18 1 0 -0.634807 2.579122 -0.961675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4971226 1.2122086 1.0557307 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.8765432687 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -472.539624878 A.U. after 11 cycles Convg = 0.8831D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000165220 RMS 0.000050470 Step number 41 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 1.35D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00069 0.00203 0.00621 0.00733 0.01000 Eigenvalues --- 0.01802 0.02898 0.03153 0.03627 0.03910 Eigenvalues --- 0.04867 0.05286 0.06091 0.07613 0.07903 Eigenvalues --- 0.11124 0.14228 0.15264 0.15774 0.16005 Eigenvalues --- 0.16147 0.16471 0.16870 0.17437 0.20702 Eigenvalues --- 0.22041 0.23932 0.24278 0.27688 0.32680 Eigenvalues --- 0.33901 0.34099 0.34383 0.34829 0.35371 Eigenvalues --- 0.36112 0.38770 0.41664 0.43711 0.49361 Eigenvalues --- 0.54241 0.59690 0.60613 0.61675 0.72332 Eigenvalues --- 0.74247 0.78825 0.975401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.333 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.11645 -0.04268 -0.19860 0.03583 0.21217 DIIS coeff's: -0.02726 -0.09590 Cosine: 0.933 > 0.500 Length: 1.120 GDIIS step was calculated using 7 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00276027 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63372 0.00006 -0.00003 0.00008 0.00005 2.63377 R2 2.42712 -0.00007 0.00005 -0.00025 -0.00020 2.42692 R3 2.66134 0.00006 0.00019 0.00038 0.00057 2.66190 R4 2.74086 -0.00006 -0.00032 0.00007 -0.00025 2.74061 R5 2.76104 0.00014 -0.00008 0.00053 0.00045 2.76149 R6 1.92997 -0.00002 0.00014 -0.00021 -0.00008 1.92990 R7 2.89240 -0.00006 -0.00005 -0.00012 -0.00017 2.89223 R8 2.28643 0.00010 0.00004 0.00010 0.00014 2.28657 R9 2.55157 -0.00005 -0.00031 0.00004 -0.00028 2.55130 R10 2.06666 -0.00002 -0.00005 -0.00008 -0.00014 2.06652 R11 2.07109 0.00004 0.00013 0.00003 0.00016 2.07125 R12 1.91418 0.00004 0.00001 0.00005 0.00006 1.91424 R13 1.91789 0.00001 0.00010 -0.00002 0.00008 1.91797 R14 1.84419 -0.00001 0.00020 -0.00019 0.00001 1.84420 R15 2.07384 -0.00003 0.00009 -0.00024 -0.00015 2.07369 R16 2.05953 -0.00001 -0.00005 0.00001 -0.00004 2.05949 R17 2.06888 0.00000 0.00005 -0.00002 0.00004 2.06892 A1 2.09533 -0.00008 0.00008 -0.00002 0.00007 2.09540 A2 1.98258 0.00004 -0.00007 -0.00020 -0.00027 1.98231 A3 2.20468 0.00003 0.00001 0.00022 0.00023 2.20491 A4 2.08955 0.00006 -0.00011 -0.00019 -0.00030 2.08925 A5 2.03244 -0.00007 -0.00001 -0.00035 -0.00037 2.03207 A6 2.04106 -0.00001 -0.00032 -0.00031 -0.00064 2.04042 A7 1.93256 0.00002 -0.00004 0.00016 0.00012 1.93268 A8 2.15769 -0.00017 -0.00086 -0.00026 -0.00112 2.15657 A9 1.96962 0.00015 0.00064 0.00048 0.00112 1.97074 A10 2.15519 0.00001 0.00025 -0.00024 0.00001 2.15520 A11 2.05326 0.00008 0.00066 0.00026 0.00092 2.05418 A12 1.96146 0.00006 0.00027 0.00010 0.00037 1.96183 A13 1.88224 0.00001 0.00040 0.00016 0.00056 1.88279 A14 1.84732 -0.00011 -0.00052 -0.00071 -0.00123 1.84609 A15 1.86261 -0.00003 0.00005 -0.00007 -0.00002 1.86260 A16 1.84406 -0.00003 -0.00106 0.00026 -0.00080 1.84326 A17 1.96112 -0.00003 -0.00048 -0.00025 -0.00073 1.96039 A18 2.00731 0.00003 -0.00037 -0.00033 -0.00071 2.00660 A19 1.92898 -0.00001 -0.00022 -0.00021 -0.00044 1.92854 A20 1.85354 -0.00001 -0.00003 0.00002 -0.00001 1.85353 A21 1.95873 -0.00002 0.00010 -0.00022 -0.00011 1.95861 A22 1.90066 -0.00004 -0.00006 -0.00028 -0.00034 1.90032 A23 1.89614 -0.00004 0.00012 -0.00037 -0.00026 1.89589 A24 1.88609 0.00005 -0.00006 0.00068 0.00061 1.88670 A25 1.91025 0.00003 -0.00023 0.00033 0.00010 1.91035 A26 1.91165 0.00002 0.00013 -0.00014 -0.00001 1.91164 D1 2.66023 0.00001 -0.00125 -0.00045 -0.00170 2.65853 D2 0.04070 0.00005 -0.00024 0.00135 0.00111 0.04181 D3 -0.44665 -0.00001 -0.00176 -0.00061 -0.00237 -0.44902 D4 -3.06617 0.00003 -0.00074 0.00118 0.00043 -3.06574 D5 3.02912 -0.00001 -0.00137 0.00052 -0.00085 3.02828 D6 -0.15195 0.00001 -0.00080 0.00071 -0.00010 -0.15205 D7 -2.99968 -0.00001 -0.00239 -0.00037 -0.00277 -3.00245 D8 -0.77251 -0.00003 -0.00349 -0.00119 -0.00467 -0.77718 D9 0.17920 -0.00003 -0.00293 -0.00055 -0.00348 0.17572 D10 2.40637 -0.00004 -0.00403 -0.00136 -0.00538 2.40099 D11 -1.07772 0.00004 -0.00117 -0.00007 -0.00124 -1.07896 D12 1.07425 0.00000 -0.00111 -0.00076 -0.00187 1.07238 D13 3.09974 0.00000 -0.00200 -0.00029 -0.00229 3.09745 D14 1.53930 -0.00001 -0.00210 -0.00188 -0.00398 1.53532 D15 -2.59192 -0.00005 -0.00205 -0.00257 -0.00461 -2.59653 D16 -0.56642 -0.00005 -0.00294 -0.00210 -0.00503 -0.57146 D17 1.30324 0.00001 0.00228 -0.00336 -0.00108 1.30215 D18 -0.78422 -0.00002 0.00233 -0.00388 -0.00155 -0.78578 D19 -2.86527 0.00000 0.00214 -0.00334 -0.00120 -2.86647 D20 -1.33107 0.00002 0.00320 -0.00166 0.00154 -1.32953 D21 2.86465 -0.00001 0.00325 -0.00218 0.00107 2.86572 D22 0.78361 0.00001 0.00306 -0.00163 0.00142 0.78503 D23 2.79427 0.00000 0.00473 -0.00002 0.00471 2.79898 D24 0.58560 -0.00004 0.00433 0.00027 0.00460 0.59019 D25 -1.37301 0.00005 0.00573 0.00032 0.00605 -1.36697 D26 -0.38565 -0.00001 0.00532 -0.00054 0.00477 -0.38087 D27 -2.59431 -0.00006 0.00492 -0.00026 0.00466 -2.58965 D28 1.73026 0.00004 0.00632 -0.00021 0.00611 1.73637 D29 -3.13853 0.00002 0.00010 0.00037 0.00047 -3.13806 D30 -0.03519 0.00000 0.00066 -0.00016 0.00050 -0.03469 Item Value Threshold Converged? Maximum Force 0.000165 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.010761 0.010000 NO RMS Displacement 0.002760 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.393732 0.000000 3 N 1.284272 2.320536 0.000000 4 C 3.144494 2.551273 4.132847 0.000000 5 C 2.459472 1.450267 3.591095 1.530502 0.000000 6 O 4.175624 3.655340 5.225669 1.210003 2.419543 7 N 1.408619 2.344626 2.403568 3.202677 2.735598 8 O 3.135279 2.772125 3.748297 1.350089 2.402973 9 C 2.427126 1.461317 2.695083 3.373158 2.481309 10 H 1.902895 3.186045 1.021258 4.783016 4.343607 11 H 2.803460 2.123225 4.066109 2.109079 1.093555 12 H 3.348745 2.068933 4.364200 2.123430 1.096058 13 H 2.023419 3.226004 2.561933 4.096787 3.744505 14 H 2.054599 2.556645 3.173558 3.400077 2.669052 15 H 3.976329 3.731062 4.531614 1.873578 3.229332 16 H 2.854783 2.133653 2.906601 3.309595 2.913905 17 H 2.593746 2.086601 2.443853 4.345746 3.377075 18 H 3.322304 2.087121 3.745146 3.657613 2.634070 6 7 8 9 10 6 O 0.000000 7 N 3.911869 0.000000 8 O 2.255968 3.525767 0.000000 9 C 4.541191 3.680732 3.198196 0.000000 10 H 5.777005 2.491907 4.410962 3.710784 0.000000 11 H 2.567974 2.580518 3.228202 3.371362 4.654051 12 H 2.830913 3.785017 2.950018 2.548016 5.214644 13 H 4.743181 1.012974 4.267863 4.443141 2.226780 14 H 3.951081 1.014948 4.052228 3.983127 3.318343 15 H 2.291295 4.183914 0.975909 4.148937 5.086167 16 H 4.486667 4.100828 2.725341 1.097352 3.899106 17 H 5.526062 3.951808 4.098563 1.089836 3.398665 18 H 4.706088 4.426588 3.715401 1.094824 4.747258 11 12 13 14 15 11 H 0.000000 12 H 1.744220 0.000000 13 H 3.558497 4.793187 0.000000 14 H 2.138316 3.620033 1.666206 0.000000 15 H 3.930767 3.731189 4.832787 4.727894 0.000000 16 H 3.942088 3.012975 4.810880 4.586546 3.577034 17 H 4.117931 3.515968 4.540087 4.288729 5.037292 18 H 3.475410 2.232144 5.275000 4.526683 4.631290 16 17 18 16 H 0.000000 17 H 1.770599 0.000000 18 H 1.789729 1.784406 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396937 -0.504717 0.006832 2 7 0 -0.681787 0.523242 -0.605009 3 7 0 -2.353059 -0.228539 0.818565 4 6 0 1.710162 -0.028442 0.090128 5 6 0 0.694239 0.301689 -1.005934 6 8 0 2.776287 -0.559208 -0.123821 7 7 0 -0.930881 -1.791454 -0.326793 8 8 0 1.312520 0.377186 1.314909 9 6 0 -1.049004 1.886008 -0.226233 10 1 0 -2.845937 -1.077879 1.099029 11 1 0 0.788786 -0.495313 -1.748706 12 1 0 1.050629 1.211479 -1.502533 13 1 0 -1.538777 -2.523106 0.021438 14 1 0 -0.732478 -1.933178 -1.312019 15 1 0 2.025855 0.123418 1.930663 16 1 0 -0.684607 2.151091 0.774330 17 1 0 -2.135529 1.970875 -0.224353 18 1 0 -0.629066 2.578818 -0.962649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4977215 1.2113985 1.0555833 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.8490391090 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) SCF Done: E(RB+HF-LYP) = -472.539626165 A.U. after 9 cycles Convg = 0.3681D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000088298 RMS 0.000020997 Step number 42 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.83D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00070 0.00202 0.00625 0.00756 0.00997 Eigenvalues --- 0.01595 0.02824 0.03133 0.03641 0.03908 Eigenvalues --- 0.04871 0.05286 0.06341 0.07621 0.07893 Eigenvalues --- 0.11179 0.14282 0.15085 0.15688 0.16008 Eigenvalues --- 0.16148 0.16555 0.16868 0.17451 0.20678 Eigenvalues --- 0.21921 0.23926 0.24101 0.27692 0.32669 Eigenvalues --- 0.33644 0.34060 0.34473 0.34836 0.35432 Eigenvalues --- 0.36148 0.37331 0.41950 0.43870 0.49372 Eigenvalues --- 0.54275 0.59604 0.60561 0.61676 0.72263 Eigenvalues --- 0.74267 0.78554 0.972901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.20137 -0.18200 -0.00995 -0.01882 0.01479 DIIS coeff's: 0.00046 -0.00885 0.00210 0.00090 Cosine: 0.966 > 0.500 Length: 1.180 GDIIS step was calculated using 9 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00186958 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63377 0.00009 0.00005 0.00018 0.00023 2.63401 R2 2.42692 -0.00000 -0.00005 0.00002 -0.00003 2.42690 R3 2.66190 -0.00004 0.00010 -0.00017 -0.00007 2.66183 R4 2.74061 -0.00001 -0.00004 -0.00005 -0.00009 2.74051 R5 2.76149 0.00007 0.00012 0.00018 0.00029 2.76178 R6 1.92990 0.00001 -0.00003 0.00003 0.00000 1.92990 R7 2.89223 -0.00003 -0.00002 -0.00003 -0.00005 2.89218 R8 2.28657 0.00005 0.00003 0.00004 0.00007 2.28664 R9 2.55130 0.00000 -0.00003 0.00002 -0.00001 2.55129 R10 2.06652 0.00001 -0.00004 0.00002 -0.00002 2.06650 R11 2.07125 -0.00000 0.00002 -0.00001 0.00001 2.07126 R12 1.91424 0.00004 0.00003 0.00005 0.00008 1.91432 R13 1.91797 0.00002 0.00002 0.00002 0.00005 1.91802 R14 1.84420 -0.00001 -0.00003 -0.00000 -0.00003 1.84417 R15 2.07369 -0.00001 -0.00005 -0.00002 -0.00007 2.07362 R16 2.05949 -0.00001 -0.00000 -0.00002 -0.00002 2.05947 R17 2.06892 -0.00001 0.00000 -0.00002 -0.00002 2.06890 A1 2.09540 -0.00004 0.00002 -0.00019 -0.00017 2.09523 A2 1.98231 0.00004 -0.00004 0.00019 0.00015 1.98246 A3 2.20491 0.00001 0.00003 -0.00001 0.00003 2.20493 A4 2.08925 0.00004 0.00001 0.00011 0.00012 2.08937 A5 2.03207 -0.00005 -0.00009 -0.00020 -0.00030 2.03177 A6 2.04042 0.00000 -0.00030 0.00002 -0.00028 2.04014 A7 1.93268 0.00001 0.00004 -0.00001 0.00004 1.93272 A8 2.15657 -0.00001 -0.00024 0.00000 -0.00023 2.15634 A9 1.97074 -0.00000 0.00025 0.00000 0.00026 1.97099 A10 2.15520 0.00001 -0.00000 -0.00000 -0.00001 2.15519 A11 2.05418 -0.00000 0.00016 0.00002 0.00018 2.05437 A12 1.96183 -0.00000 -0.00003 -0.00003 -0.00006 1.96177 A13 1.88279 0.00001 0.00024 -0.00005 0.00019 1.88298 A14 1.84609 0.00000 -0.00028 0.00010 -0.00018 1.84591 A15 1.86260 -0.00001 -0.00007 -0.00006 -0.00013 1.86247 A16 1.84326 0.00001 -0.00004 0.00001 -0.00004 1.84322 A17 1.96039 0.00001 -0.00016 0.00015 -0.00001 1.96038 A18 2.00660 0.00001 -0.00022 0.00022 0.00000 2.00660 A19 1.92854 -0.00001 -0.00015 0.00005 -0.00010 1.92843 A20 1.85353 -0.00001 -0.00003 -0.00008 -0.00011 1.85342 A21 1.95861 -0.00001 -0.00005 -0.00005 -0.00009 1.95852 A22 1.90032 0.00001 -0.00003 0.00008 0.00005 1.90038 A23 1.89589 -0.00002 -0.00009 -0.00010 -0.00020 1.89569 A24 1.88670 -0.00000 0.00015 -0.00006 0.00008 1.88678 A25 1.91035 0.00002 0.00003 0.00011 0.00015 1.91050 A26 1.91164 0.00000 -0.00001 0.00002 0.00001 1.91165 D1 2.65853 0.00001 -0.00093 0.00056 -0.00037 2.65815 D2 0.04181 0.00002 -0.00007 0.00069 0.00062 0.04243 D3 -0.44902 0.00000 -0.00122 0.00057 -0.00066 -0.44968 D4 -3.06574 0.00001 -0.00036 0.00070 0.00033 -3.06541 D5 3.02828 0.00000 -0.00027 0.00022 -0.00005 3.02823 D6 -0.15205 0.00001 0.00006 0.00021 0.00028 -0.15177 D7 -3.00245 -0.00001 -0.00009 -0.00017 -0.00026 -3.00271 D8 -0.77718 0.00000 -0.00064 0.00023 -0.00041 -0.77759 D9 0.17572 -0.00001 -0.00040 -0.00015 -0.00056 0.17516 D10 2.40099 -0.00000 -0.00095 0.00024 -0.00071 2.40028 D11 -1.07896 -0.00000 -0.00166 -0.00027 -0.00193 -1.08089 D12 1.07238 -0.00000 -0.00195 -0.00014 -0.00208 1.07029 D13 3.09745 0.00001 -0.00187 -0.00017 -0.00204 3.09540 D14 1.53532 -0.00002 -0.00246 -0.00047 -0.00293 1.53239 D15 -2.59653 -0.00002 -0.00275 -0.00033 -0.00308 -2.59961 D16 -0.57146 -0.00001 -0.00267 -0.00037 -0.00304 -0.57450 D17 1.30215 0.00000 -0.00077 -0.00007 -0.00083 1.30132 D18 -0.78578 0.00000 -0.00090 -0.00001 -0.00091 -0.78669 D19 -2.86647 0.00000 -0.00082 -0.00003 -0.00084 -2.86731 D20 -1.32953 -0.00000 -0.00002 0.00003 0.00000 -1.32953 D21 2.86572 -0.00000 -0.00016 0.00008 -0.00007 2.86565 D22 0.78503 -0.00000 -0.00007 0.00007 -0.00001 0.78502 D23 2.79898 -0.00000 0.00340 -0.00004 0.00336 2.80233 D24 0.59019 -0.00000 0.00356 -0.00011 0.00345 0.59365 D25 -1.36697 -0.00000 0.00376 -0.00014 0.00363 -1.36334 D26 -0.38087 0.00000 0.00376 -0.00001 0.00375 -0.37713 D27 -2.58965 0.00000 0.00392 -0.00008 0.00384 -2.58581 D28 1.73637 0.00000 0.00412 -0.00011 0.00402 1.74039 D29 -3.13806 0.00000 -0.00009 0.00010 0.00001 -3.13805 D30 -0.03469 0.00000 0.00026 0.00013 0.00040 -0.03429 Item Value Threshold Converged? Maximum Force 0.000088 0.002500 YES RMS Force 0.000021 0.001667 YES Maximum Displacement 0.008046 0.010000 YES RMS Displacement 0.001869 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.2843 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4086 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4503 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4613 -DE/DX = 0.0001 ! ! R6 R(3,10) 1.0213 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5305 -DE/DX = 0.0 ! ! R8 R(4,6) 1.21 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.3501 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0961 -DE/DX = 0.0 ! ! R12 R(7,13) 1.013 -DE/DX = 0.0 ! ! R13 R(7,14) 1.0149 -DE/DX = 0.0 ! ! R14 R(8,15) 0.9759 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0974 -DE/DX = 0.0 ! ! R16 R(9,17) 1.0898 -DE/DX = 0.0 ! ! R17 R(9,18) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0576 -DE/DX = 0.0 ! ! A2 A(2,1,7) 113.578 -DE/DX = 0.0 ! ! A3 A(3,1,7) 126.3318 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.7051 -DE/DX = 0.0 ! ! A5 A(1,2,9) 116.4289 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.9073 -DE/DX = 0.0 ! ! A7 A(1,3,10) 110.7344 -DE/DX = 0.0 ! ! A8 A(5,4,6) 123.5624 -DE/DX = 0.0 ! ! A9 A(5,4,8) 112.915 -DE/DX = 0.0 ! ! A10 A(6,4,8) 123.484 -DE/DX = 0.0 ! ! A11 A(2,5,4) 117.6959 -DE/DX = 0.0 ! ! A12 A(2,5,11) 112.4045 -DE/DX = 0.0 ! ! A13 A(2,5,12) 107.876 -DE/DX = 0.0 ! ! A14 A(4,5,11) 105.7731 -DE/DX = 0.0 ! ! A15 A(4,5,12) 106.7191 -DE/DX = 0.0 ! ! A16 A(11,5,12) 105.611 -DE/DX = 0.0 ! ! A17 A(1,7,13) 112.322 -DE/DX = 0.0 ! ! A18 A(1,7,14) 114.9698 -DE/DX = 0.0 ! ! A19 A(13,7,14) 110.4969 -DE/DX = 0.0 ! ! A20 A(4,8,15) 106.1995 -DE/DX = 0.0 ! ! A21 A(2,9,16) 112.2203 -DE/DX = 0.0 ! ! A22 A(2,9,17) 108.8805 -DE/DX = 0.0 ! ! A23 A(2,9,18) 108.6263 -DE/DX = 0.0 ! ! A24 A(16,9,17) 108.1 -DE/DX = 0.0 ! ! A25 A(16,9,18) 109.4553 -DE/DX = 0.0 ! ! A26 A(17,9,18) 109.529 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 152.3223 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 2.3955 -DE/DX = 0.0 ! ! D3 D(7,1,2,5) -25.7272 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -175.654 -DE/DX = 0.0 ! ! D5 D(2,1,3,10) 173.5074 -DE/DX = 0.0 ! ! D6 D(7,1,3,10) -8.7117 -DE/DX = 0.0 ! ! D7 D(2,1,7,13) -172.0278 -DE/DX = 0.0 ! ! D8 D(2,1,7,14) -44.5291 -DE/DX = 0.0 ! ! D9 D(3,1,7,13) 10.0679 -DE/DX = 0.0 ! ! D10 D(3,1,7,14) 137.5666 -DE/DX = 0.0 ! ! D11 D(1,2,5,4) -61.8198 -DE/DX = 0.0 ! ! D12 D(1,2,5,11) 61.4426 -DE/DX = 0.0 ! ! D13 D(1,2,5,12) 177.4705 -DE/DX = 0.0 ! ! D14 D(9,2,5,4) 87.9675 -DE/DX = 0.0 ! ! D15 D(9,2,5,11) -148.7701 -DE/DX = 0.0 ! ! D16 D(9,2,5,12) -32.7422 -DE/DX = 0.0 ! ! D17 D(1,2,9,16) 74.6079 -DE/DX = 0.0 ! ! D18 D(1,2,9,17) -45.0216 -DE/DX = 0.0 ! ! D19 D(1,2,9,18) -164.2366 -DE/DX = 0.0 ! ! D20 D(5,2,9,16) -76.1766 -DE/DX = 0.0 ! ! D21 D(5,2,9,17) 164.1939 -DE/DX = 0.0 ! ! D22 D(5,2,9,18) 44.9789 -DE/DX = 0.0 ! ! D23 D(6,4,5,2) 160.3695 -DE/DX = 0.0 ! ! D24 D(6,4,5,11) 33.8157 -DE/DX = 0.0 ! ! D25 D(6,4,5,12) -78.3214 -DE/DX = 0.0 ! ! D26 D(8,4,5,2) -21.8224 -DE/DX = 0.0 ! ! D27 D(8,4,5,11) -148.3763 -DE/DX = 0.0 ! ! D28 D(8,4,5,12) 99.4867 -DE/DX = 0.0 ! ! D29 D(5,4,8,15) -179.7976 -DE/DX = 0.0 ! ! D30 D(6,4,8,15) -1.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.393732 0.000000 3 N 1.284272 2.320536 0.000000 4 C 3.144494 2.551273 4.132847 0.000000 5 C 2.459472 1.450267 3.591095 1.530502 0.000000 6 O 4.175624 3.655340 5.225669 1.210003 2.419543 7 N 1.408619 2.344626 2.403568 3.202677 2.735598 8 O 3.135279 2.772125 3.748297 1.350089 2.402973 9 C 2.427126 1.461317 2.695083 3.373158 2.481309 10 H 1.902895 3.186045 1.021258 4.783016 4.343607 11 H 2.803460 2.123225 4.066109 2.109079 1.093555 12 H 3.348745 2.068933 4.364200 2.123430 1.096058 13 H 2.023419 3.226004 2.561933 4.096787 3.744505 14 H 2.054599 2.556645 3.173558 3.400077 2.669052 15 H 3.976329 3.731062 4.531614 1.873578 3.229332 16 H 2.854783 2.133653 2.906601 3.309595 2.913905 17 H 2.593746 2.086601 2.443853 4.345746 3.377075 18 H 3.322304 2.087121 3.745146 3.657613 2.634070 6 7 8 9 10 6 O 0.000000 7 N 3.911869 0.000000 8 O 2.255968 3.525767 0.000000 9 C 4.541191 3.680732 3.198196 0.000000 10 H 5.777005 2.491907 4.410962 3.710784 0.000000 11 H 2.567974 2.580518 3.228202 3.371362 4.654051 12 H 2.830913 3.785017 2.950018 2.548016 5.214644 13 H 4.743181 1.012974 4.267863 4.443141 2.226780 14 H 3.951081 1.014948 4.052228 3.983127 3.318343 15 H 2.291295 4.183914 0.975909 4.148937 5.086167 16 H 4.486667 4.100828 2.725341 1.097352 3.899106 17 H 5.526062 3.951808 4.098563 1.089836 3.398665 18 H 4.706088 4.426588 3.715401 1.094824 4.747258 11 12 13 14 15 11 H 0.000000 12 H 1.744220 0.000000 13 H 3.558497 4.793187 0.000000 14 H 2.138316 3.620033 1.666206 0.000000 15 H 3.930767 3.731189 4.832787 4.727894 0.000000 16 H 3.942088 3.012975 4.810880 4.586546 3.577034 17 H 4.117931 3.515968 4.540087 4.288729 5.037292 18 H 3.475410 2.232144 5.275000 4.526683 4.631290 16 17 18 16 H 0.000000 17 H 1.770599 0.000000 18 H 1.789729 1.784406 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396937 -0.504717 0.006832 2 7 0 -0.681787 0.523242 -0.605009 3 7 0 -2.353059 -0.228539 0.818565 4 6 0 1.710162 -0.028442 0.090128 5 6 0 0.694239 0.301689 -1.005934 6 8 0 2.776287 -0.559208 -0.123821 7 7 0 -0.930881 -1.791454 -0.326793 8 8 0 1.312520 0.377186 1.314909 9 6 0 -1.049004 1.886008 -0.226233 10 1 0 -2.845937 -1.077879 1.099029 11 1 0 0.788786 -0.495313 -1.748706 12 1 0 1.050629 1.211479 -1.502533 13 1 0 -1.538777 -2.523106 0.021438 14 1 0 -0.732478 -1.933178 -1.312019 15 1 0 2.025855 0.123418 1.930663 16 1 0 -0.684607 2.151091 0.774330 17 1 0 -2.135529 1.970875 -0.224353 18 1 0 -0.629066 2.578818 -0.962649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4977215 1.2113985 1.0555833 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20021 -19.14002 -14.35421 -14.35038 -14.28097 Alpha occ. eigenvalues -- -10.32273 -10.27763 -10.24047 -10.20163 -1.10809 Alpha occ. eigenvalues -- -1.01721 -0.98024 -0.89803 -0.84284 -0.74588 Alpha occ. eigenvalues -- -0.68853 -0.62680 -0.56769 -0.53619 -0.52025 Alpha occ. eigenvalues -- -0.48827 -0.48085 -0.46738 -0.44750 -0.43524 Alpha occ. eigenvalues -- -0.41221 -0.39928 -0.39069 -0.37944 -0.36752 Alpha occ. eigenvalues -- -0.31888 -0.28591 -0.26301 -0.24840 -0.21678 Alpha virt. eigenvalues -- 0.00758 0.05031 0.06409 0.07774 0.10130 Alpha virt. eigenvalues -- 0.11354 0.14156 0.15897 0.17607 0.17936 Alpha virt. eigenvalues -- 0.19189 0.20350 0.23251 0.24545 0.28793 Alpha virt. eigenvalues -- 0.30278 0.34234 0.39242 0.43304 0.49312 Alpha virt. eigenvalues -- 0.50180 0.53911 0.56741 0.57320 0.58809 Alpha virt. eigenvalues -- 0.60485 0.61720 0.64850 0.65874 0.70027 Alpha virt. eigenvalues -- 0.71031 0.72605 0.75201 0.75772 0.78335 Alpha virt. eigenvalues -- 0.79126 0.81141 0.82253 0.83090 0.85907 Alpha virt. eigenvalues -- 0.87070 0.88210 0.90328 0.90717 0.92807 Alpha virt. eigenvalues -- 0.94002 0.95365 0.95927 0.97202 0.98927 Alpha virt. eigenvalues -- 1.02814 1.05583 1.07757 1.09409 1.14489 Alpha virt. eigenvalues -- 1.15382 1.26686 1.28330 1.33168 1.33846 Alpha virt. eigenvalues -- 1.38411 1.40504 1.43541 1.46383 1.51120 Alpha virt. eigenvalues -- 1.55969 1.61025 1.65237 1.70894 1.73834 Alpha virt. eigenvalues -- 1.75738 1.76481 1.78805 1.80155 1.81891 Alpha virt. eigenvalues -- 1.82883 1.90423 1.91127 1.94043 1.96352 Alpha virt. eigenvalues -- 1.97864 2.01088 2.03095 2.06443 2.08215 Alpha virt. eigenvalues -- 2.10373 2.15778 2.24779 2.27134 2.30002 Alpha virt. eigenvalues -- 2.35157 2.37047 2.41643 2.41922 2.45165 Alpha virt. eigenvalues -- 2.48913 2.56769 2.58745 2.62522 2.63890 Alpha virt. eigenvalues -- 2.64765 2.68202 2.72521 2.76404 2.84412 Alpha virt. eigenvalues -- 2.97451 3.01434 3.09211 3.12121 3.78415 Alpha virt. eigenvalues -- 3.86467 3.92686 4.06958 4.14412 4.23216 Alpha virt. eigenvalues -- 4.27964 4.39503 4.55575 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.593737 2 N -0.408907 3 N -0.651484 4 C 0.591890 5 C -0.238738 6 O -0.462041 7 N -0.755298 8 O -0.548560 9 C -0.296548 10 H 0.263633 11 H 0.175267 12 H 0.186179 13 H 0.321562 14 H 0.325136 15 H 0.411718 16 H 0.168115 17 H 0.189580 18 H 0.134757 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.593737 2 N -0.408907 3 N -0.387851 4 C 0.591890 5 C 0.122708 6 O -0.462041 7 N -0.108600 8 O -0.136842 9 C 0.195905 10 H 0.000000 11 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1210.4407 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3716 Y= -0.9597 Z= -1.1464 Tot= 1.5406 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H9N3O2\MILO\10-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\creatine_3594\\0,1\C,0.942704656,-1. 1478333556,0.002435717\N,0.2307136102,-0.4045894441,0.942194717\N,2.22 68888518,-1.1401307065,0.0152907072\C,-1.2232378244,1.0624476412,-0.55 54098246\C,-1.0945371011,0.0859215045,0.6160294466\O,-2.2618130921,1.2 73621777,-1.1392546018\N,0.1213991147,-1.8209365333,-0.9230890891\O,-0 .0667403206,1.6987983602,-0.8388049604\C,1.0225004116,0.3977314876,1.8 721424721\H,2.5992477262,-1.8107247534,-0.6589649572\H,-1.798887927,-0 .7239646129,0.4066561536\H,-1.4900500683,0.5997026202,1.4997384814\H,0 .6464806948,-2.4545570597,-1.5137928897\H,-0.6807641968,-2.293882213,- 0.5193854017\H,-0.2592458476,2.2919964395,-1.5894419976\H,1.440053969, 1.2937366693,1.3956922256\H,1.8508170245,-0.2062129495,2.2421236426\H, 0.3831840368,0.694537882,2.7098900278\\Version=IA64L-G03RevC.02\State= 1-A\HF=-472.5396262\RMSD=3.681e-09\RMSF=3.468e-05\Dipole=-0.2542628,-0 .5500876,0.0117974\PG=C01 [X(C4H9N3O2)]\\@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 32 minutes 15.6 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 04:48:35 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16484.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19074. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------- creatine_3594 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.942704656,-1.1478333556,0.002435717 N,0,0.2307136102,-0.4045894441,0.942194717 N,0,2.2268888518,-1.1401307065,0.0152907072 C,0,-1.2232378244,1.0624476412,-0.5554098246 C,0,-1.0945371011,0.0859215045,0.6160294466 O,0,-2.2618130921,1.273621777,-1.1392546018 N,0,0.1213991147,-1.8209365333,-0.9230890891 O,0,-0.0667403206,1.6987983602,-0.8388049604 C,0,1.0225004116,0.3977314876,1.8721424721 H,0,2.5992477262,-1.8107247534,-0.6589649572 H,0,-1.798887927,-0.7239646129,0.4066561536 H,0,-1.4900500683,0.5997026202,1.4997384814 H,0,0.6464806948,-2.4545570597,-1.5137928897 H,0,-0.6807641968,-2.293882213,-0.5193854017 H,0,-0.2592458476,2.2919964395,-1.5894419976 H,0,1.440053969,1.2937366693,1.3956922256 H,0,1.8508170245,-0.2062129495,2.2421236426 H,0,0.3831840368,0.694537882,2.7098900278 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.393732 0.000000 3 N 1.284272 2.320536 0.000000 4 C 3.144494 2.551273 4.132847 0.000000 5 C 2.459472 1.450267 3.591095 1.530502 0.000000 6 O 4.175624 3.655340 5.225669 1.210003 2.419543 7 N 1.408619 2.344626 2.403568 3.202677 2.735598 8 O 3.135279 2.772125 3.748297 1.350089 2.402973 9 C 2.427126 1.461317 2.695083 3.373158 2.481309 10 H 1.902895 3.186045 1.021258 4.783016 4.343607 11 H 2.803460 2.123225 4.066109 2.109079 1.093555 12 H 3.348745 2.068933 4.364200 2.123430 1.096058 13 H 2.023419 3.226004 2.561933 4.096787 3.744505 14 H 2.054599 2.556645 3.173558 3.400077 2.669052 15 H 3.976329 3.731062 4.531614 1.873578 3.229332 16 H 2.854783 2.133653 2.906601 3.309595 2.913905 17 H 2.593746 2.086601 2.443853 4.345746 3.377075 18 H 3.322304 2.087121 3.745146 3.657613 2.634070 6 7 8 9 10 6 O 0.000000 7 N 3.911869 0.000000 8 O 2.255968 3.525767 0.000000 9 C 4.541191 3.680732 3.198196 0.000000 10 H 5.777005 2.491907 4.410962 3.710784 0.000000 11 H 2.567974 2.580518 3.228202 3.371362 4.654051 12 H 2.830913 3.785017 2.950018 2.548016 5.214644 13 H 4.743181 1.012974 4.267863 4.443141 2.226780 14 H 3.951081 1.014948 4.052228 3.983127 3.318343 15 H 2.291295 4.183914 0.975909 4.148937 5.086167 16 H 4.486667 4.100828 2.725341 1.097352 3.899106 17 H 5.526062 3.951808 4.098563 1.089836 3.398665 18 H 4.706088 4.426588 3.715401 1.094824 4.747258 11 12 13 14 15 11 H 0.000000 12 H 1.744220 0.000000 13 H 3.558497 4.793187 0.000000 14 H 2.138316 3.620033 1.666206 0.000000 15 H 3.930767 3.731189 4.832787 4.727894 0.000000 16 H 3.942088 3.012975 4.810880 4.586546 3.577034 17 H 4.117931 3.515968 4.540087 4.288729 5.037292 18 H 3.475410 2.232144 5.275000 4.526683 4.631290 16 17 18 16 H 0.000000 17 H 1.770599 0.000000 18 H 1.789729 1.784406 0.000000 Framework group C1[X(C4H9N3O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396937 -0.504717 0.006832 2 7 0 -0.681787 0.523242 -0.605009 3 7 0 -2.353059 -0.228539 0.818565 4 6 0 1.710162 -0.028442 0.090128 5 6 0 0.694239 0.301689 -1.005934 6 8 0 2.776287 -0.559208 -0.123821 7 7 0 -0.930881 -1.791454 -0.326793 8 8 0 1.312520 0.377186 1.314909 9 6 0 -1.049004 1.886008 -0.226233 10 1 0 -2.845937 -1.077879 1.099029 11 1 0 0.788786 -0.495313 -1.748706 12 1 0 1.050629 1.211479 -1.502533 13 1 0 -1.538777 -2.523106 0.021438 14 1 0 -0.732478 -1.933178 -1.312019 15 1 0 2.025855 0.123418 1.930663 16 1 0 -0.684607 2.151091 0.774330 17 1 0 -2.135529 1.970875 -0.224353 18 1 0 -0.629066 2.578818 -0.962649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4977215 1.2113985 1.0555833 126 basis functions, 189 primitive gaussians, 126 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.8490391090 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) SCF Done: E(RPBE+HF-PBE) = -469.457986758 A.U. after 12 cycles Convg = 0.6447D-08 -V/T = 2.0083 S**2 = 0.0000 NROrb= 126 NOA= 35 NOB= 35 NVA= 91 NVB= 91 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 = 70.0841 Anisotropy = 95.6885 XX= 112.2688 YX= -26.5208 ZX= 17.6154 XY= -2.1670 YY= -13.6686 ZY= -3.6140 XZ= 26.0172 YZ= 22.1431 ZZ= 111.6520 Eigenvalues: -16.3686 92.7445 133.8764 2 N Isotropic = 213.6912 Anisotropy = 80.5186 XX= 211.3244 YX= 40.9432 ZX= -0.6044 XY= 34.9712 YY= 232.0716 ZY= -15.8371 XZ= 10.2294 YZ= -42.2385 ZZ= 197.6775 Eigenvalues: 165.7339 207.9694 267.3703 3 N Isotropic = 93.6700 Anisotropy = 205.5277 XX= 108.9642 YX= -57.1046 ZX= 90.8618 XY= -75.3082 YY= 21.7956 ZY= 35.9888 XZ= 106.6948 YZ= 57.5369 ZZ= 150.2501 Eigenvalues: -55.7543 106.0757 230.6884 4 C Isotropic = 51.2917 Anisotropy = 86.2322 XX= 87.3564 YX= 11.2845 ZX= -4.4520 XY= 8.5773 YY= 99.1619 ZY= -25.7400 XZ= -33.1146 YZ= -6.9088 ZZ= -32.6431 Eigenvalues: -37.1004 82.1958 108.7799 5 C Isotropic = 156.0915 Anisotropy = 38.1374 XX= 179.1988 YX= -9.4235 ZX= -3.7177 XY= -9.7883 YY= 140.0651 ZY= 1.0700 XZ= 0.7306 YZ= 0.9272 ZZ= 149.0106 Eigenvalues: 137.7982 148.9598 181.5164 6 O Isotropic = -58.1639 Anisotropy = 535.0689 XX= -149.3867 YX= 204.5603 ZX= 16.8954 XY= 229.9304 YY= 177.4446 ZY= -98.7338 XZ= -7.9172 YZ= -83.2436 ZZ= -202.5496 Eigenvalues: -285.5283 -187.5122 298.5487 7 N Isotropic = 206.1546 Anisotropy = 79.9960 XX= 189.9873 YX= -17.9522 ZX= 6.3583 XY= -11.4947 YY= 248.8608 ZY= 24.7028 XZ= 4.9930 YZ= 26.5269 ZZ= 179.6158 Eigenvalues: 166.5763 192.4023 259.4853 8 O Isotropic = 157.7901 Anisotropy = 165.7342 XX= 51.2796 YX= 53.8876 ZX= -122.8761 XY= 64.1923 YY= 180.8406 ZY= 69.5064 XZ= -6.9061 YZ= 12.4609 ZZ= 241.2500 Eigenvalues: 4.3569 200.7338 268.2796 9 C Isotropic = 169.2083 Anisotropy = 48.9194 XX= 155.1342 YX= -11.8400 ZX= -2.4540 XY= -15.4262 YY= 196.8893 ZY= 6.4460 XZ= -7.9815 YZ= 3.6820 ZZ= 155.6013 Eigenvalues: 148.9319 156.8718 201.8213 10 H Isotropic = 26.2488 Anisotropy = 4.5406 XX= 29.0817 YX= -0.4215 ZX= -1.8828 XY= 0.9311 YY= 23.7371 ZY= -0.9141 XZ= 0.2944 YZ= 1.5508 ZZ= 25.9277 Eigenvalues: 23.6661 25.8045 29.2759 11 H Isotropic = 28.3075 Anisotropy = 8.1334 XX= 29.1246 YX= -1.3364 ZX= -2.3965 XY= -0.3318 YY= 26.8359 ZY= 4.0920 XZ= -2.8071 YZ= 4.3965 ZZ= 28.9621 Eigenvalues: 23.3471 27.8457 33.7298 12 H Isotropic = 28.5339 Anisotropy = 7.4453 XX= 29.4775 YX= 1.5772 ZX= -3.4437 XY= 0.3437 YY= 28.4194 ZY= -3.2853 XZ= -2.6641 YZ= -3.4618 ZZ= 27.7049 Eigenvalues: 24.0652 28.0391 33.4974 13 H Isotropic = 30.1835 Anisotropy = 14.0191 XX= 27.3186 YX= 4.8430 ZX= -1.5271 XY= 5.9890 YY= 36.4747 ZY= -3.5907 XZ= -1.5485 YZ= -0.7754 ZZ= 26.7571 Eigenvalues: 24.6644 26.3565 39.5295 14 H Isotropic = 29.3130 Anisotropy = 12.4204 XX= 24.6421 YX= 0.0943 ZX= -2.5178 XY= 1.0498 YY= 30.2372 ZY= 6.0665 XZ= -4.9688 YZ= 4.3247 ZZ= 33.0597 Eigenvalues: 22.2978 28.0480 37.5933 15 H Isotropic = 26.6251 Anisotropy = 13.3343 XX= 24.0540 YX= 1.5431 ZX= 4.5984 XY= 1.7977 YY= 23.7549 ZY= -0.8290 XZ= 7.9332 YZ= -2.0183 ZZ= 32.0664 Eigenvalues: 19.5276 24.8331 35.5147 16 H Isotropic = 28.6952 Anisotropy = 10.0529 XX= 25.0916 YX= -0.9237 ZX= 1.3914 XY= -1.1442 YY= 30.4537 ZY= 5.3408 XZ= 1.8222 YZ= 4.4246 ZZ= 30.5404 Eigenvalues: 23.4610 27.2276 35.3972 17 H Isotropic = 28.1494 Anisotropy = 11.0450 XX= 32.3749 YX= -3.9392 ZX= -0.8281 XY= -4.8138 YY= 29.3503 ZY= -0.3601 XZ= -1.1893 YZ= -0.7460 ZZ= 22.7232 Eigenvalues: 22.4224 26.5132 35.5128 18 H Isotropic = 29.9517 Anisotropy = 10.4664 XX= 25.9132 YX= -0.8487 ZX= -1.1585 XY= 0.1866 YY= 35.3350 ZY= -4.1446 XZ= -1.4602 YZ= -3.1283 ZZ= 28.6068 Eigenvalues: 25.0201 27.9056 36.9293 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16358 -19.10730 -14.34074 -14.32798 -14.25916 Alpha occ. eigenvalues -- -10.30832 -10.26440 -10.22850 -10.18787 -1.14669 Alpha occ. eigenvalues -- -1.05544 -1.01117 -0.92480 -0.87327 -0.76868 Alpha occ. eigenvalues -- -0.70729 -0.64038 -0.58292 -0.55185 -0.53165 Alpha occ. eigenvalues -- -0.50023 -0.48522 -0.47802 -0.45719 -0.44639 Alpha occ. eigenvalues -- -0.41992 -0.40040 -0.39462 -0.38248 -0.37555 Alpha occ. eigenvalues -- -0.31763 -0.28855 -0.26087 -0.24388 -0.21506 Alpha virt. eigenvalues -- 0.02412 0.07601 0.09606 0.12205 0.14065 Alpha virt. eigenvalues -- 0.14693 0.17718 0.19621 0.21131 0.21784 Alpha virt. eigenvalues -- 0.22693 0.24086 0.26075 0.27964 0.32764 Alpha virt. eigenvalues -- 0.34787 0.39229 0.45807 0.52323 0.66480 Alpha virt. eigenvalues -- 0.68978 0.71277 0.73154 0.74956 0.77066 Alpha virt. eigenvalues -- 0.79784 0.82027 0.84697 0.85929 0.90346 Alpha virt. eigenvalues -- 0.95503 0.98467 0.99304 1.01385 1.02506 Alpha virt. eigenvalues -- 1.04416 1.06086 1.08248 1.10772 1.12344 Alpha virt. eigenvalues -- 1.16688 1.19524 1.22806 1.25465 1.31022 Alpha virt. eigenvalues -- 1.34847 1.39007 1.40963 1.46698 1.47296 Alpha virt. eigenvalues -- 1.54812 1.57888 1.60400 1.65204 1.67708 Alpha virt. eigenvalues -- 1.74367 1.75306 1.81408 1.95444 1.99983 Alpha virt. eigenvalues -- 2.02053 2.04892 2.06367 2.07089 2.09664 Alpha virt. eigenvalues -- 2.10811 2.15817 2.20464 2.23287 2.25169 Alpha virt. eigenvalues -- 2.28738 2.32327 2.35318 2.37543 2.39705 Alpha virt. eigenvalues -- 2.50210 2.54104 2.57820 2.69323 2.72237 Alpha virt. eigenvalues -- 2.73504 2.74538 2.77229 2.78152 2.84065 Alpha virt. eigenvalues -- 2.89860 2.96293 3.05245 3.10689 3.17472 Alpha virt. eigenvalues -- 3.43665 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.742155 2 N -0.714600 3 N -0.552764 4 C 0.643121 5 C -0.148057 6 O -0.501551 7 N -0.563628 8 O -0.459811 9 C -0.187929 10 H 0.154096 11 H 0.192414 12 H 0.206471 13 H 0.211584 14 H 0.218510 15 H 0.283835 16 H 0.164638 17 H 0.184709 18 H 0.126805 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.742155 2 N -0.714600 3 N -0.398668 4 C 0.643121 5 C 0.250829 6 O -0.501551 7 N -0.133533 8 O -0.175976 9 C 0.288223 10 H 0.000000 11 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1209.2203 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3025 Y= -1.1426 Z= -1.0551 Tot= 1.5844 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H9N3O2\MILO\10-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\creatine_3594\\0,1\C, 0,0.942704656,-1.1478333556,0.002435717\N,0,0.2307136102,-0.4045894441 ,0.942194717\N,0,2.2268888518,-1.1401307065,0.0152907072\C,0,-1.223237 8244,1.0624476412,-0.5554098246\C,0,-1.0945371011,0.0859215045,0.61602 94466\O,0,-2.2618130921,1.273621777,-1.1392546018\N,0,0.1213991147,-1. 8209365333,-0.9230890891\O,0,-0.0667403206,1.6987983602,-0.8388049604\ C,0,1.0225004116,0.3977314876,1.8721424721\H,0,2.5992477262,-1.8107247 534,-0.6589649572\H,0,-1.798887927,-0.7239646129,0.4066561536\H,0,-1.4 900500683,0.5997026202,1.4997384814\H,0,0.6464806948,-2.4545570597,-1. 5137928897\H,0,-0.6807641968,-2.293882213,-0.5193854017\H,0,-0.2592458 476,2.2919964395,-1.5894419976\H,0,1.440053969,1.2937366693,1.39569222 56\H,0,1.8508170245,-0.2062129495,2.2421236426\H,0,0.3831840368,0.6945 37882,2.7098900278\\Version=IA64L-G03RevC.02\State=1-A\HF=-469.4579868 \RMSD=6.447e-09\Dipole=-0.2663736,-0.5589784,-0.0717706\PG=C01 [X(C4H9 N3O2)]\\@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 36.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 04:49:12 2007.