Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-26407.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26408. 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) --------------------------------- ------------------ cyanuric_acid_8783 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5745 -1.1064 0. C 1.47 0.0547 0. C -0.5585 1.2442 0. N 0.7815 -1.1153 0. N -1.243 0.0734 0. N 0.7986 1.2344 0. O -1.2101 -2.183 0. O 2.7209 0.0454 0. O -1.1871 2.325 0. H -2.0903 -2.1752 0. H 3.1604 -0.7176 0. H -2.0679 2.3205 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.356 estimate D2E/DX2 ! ! R2 R(1,5) 1.356 estimate D2E/DX2 ! ! R3 R(1,7) 1.2502 estimate D2E/DX2 ! ! R4 R(2,4) 1.3575 estimate D2E/DX2 ! ! R5 R(2,6) 1.3574 estimate D2E/DX2 ! ! R6 R(2,8) 1.2509 estimate D2E/DX2 ! ! R7 R(3,5) 1.3562 estimate D2E/DX2 ! ! R8 R(3,6) 1.3571 estimate D2E/DX2 ! ! R9 R(3,9) 1.2503 estimate D2E/DX2 ! ! R10 R(7,10) 0.8802 estimate D2E/DX2 ! ! R11 R(8,11) 0.8805 estimate D2E/DX2 ! ! R12 R(9,12) 0.8808 estimate D2E/DX2 ! ! A1 A(4,1,5) 119.9129 estimate D2E/DX2 ! ! A2 A(4,1,7) 120.1806 estimate D2E/DX2 ! ! A3 A(5,1,7) 119.9065 estimate D2E/DX2 ! ! A4 A(4,2,6) 119.8794 estimate D2E/DX2 ! ! A5 A(4,2,8) 120.0492 estimate D2E/DX2 ! ! A6 A(6,2,8) 120.0714 estimate D2E/DX2 ! ! A7 A(5,3,6) 119.8986 estimate D2E/DX2 ! ! A8 A(5,3,9) 119.5051 estimate D2E/DX2 ! ! A9 A(6,3,9) 120.5963 estimate D2E/DX2 ! ! A10 A(1,4,2) 120.0991 estimate D2E/DX2 ! ! A11 A(1,5,3) 120.1508 estimate D2E/DX2 ! ! A12 A(2,6,3) 120.0591 estimate D2E/DX2 ! ! A13 A(1,7,10) 120.0489 estimate D2E/DX2 ! ! A14 A(2,8,11) 120.3686 estimate D2E/DX2 ! ! A15 A(3,9,12) 119.8898 estimate D2E/DX2 ! ! D1 D(5,1,4,2) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,4,2) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,5,3) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,5,3) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,7,10) 180.0 estimate D2E/DX2 ! ! D6 D(5,1,7,10) 0.0 estimate D2E/DX2 ! ! D7 D(6,2,4,1) 0.0 estimate D2E/DX2 ! ! D8 D(8,2,4,1) 180.0 estimate D2E/DX2 ! ! D9 D(4,2,6,3) 0.0 estimate D2E/DX2 ! ! D10 D(8,2,6,3) 180.0 estimate D2E/DX2 ! ! D11 D(4,2,8,11) 0.0 estimate D2E/DX2 ! ! D12 D(6,2,8,11) 180.0 estimate D2E/DX2 ! ! D13 D(6,3,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(9,3,5,1) 180.0 estimate D2E/DX2 ! ! D15 D(5,3,6,2) 0.0 estimate D2E/DX2 ! ! D16 D(9,3,6,2) 180.0 estimate D2E/DX2 ! ! D17 D(5,3,9,12) 0.0 estimate D2E/DX2 ! ! D18 D(6,3,9,12) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.351198 0.000000 3 C 2.350654 2.351536 0.000000 4 N 1.356029 1.357546 2.713455 0.000000 5 N 1.356031 2.713064 1.356213 2.347681 0.000000 6 N 2.713807 1.357376 1.357135 2.349762 2.348628 7 O 1.250222 3.491452 3.488593 2.259746 2.256640 8 O 3.490889 1.250935 3.491645 2.260198 3.963999 9 O 3.485654 3.494917 1.250307 3.963717 2.252294 10 H 1.854719 4.200975 3.746826 3.061147 2.402940 11 H 3.755082 1.858467 4.204626 2.411914 4.473881 12 H 3.738166 4.201260 1.853837 4.463609 2.393725 6 7 8 9 10 6 N 0.000000 7 O 3.964026 0.000000 8 O 2.260300 4.518686 0.000000 9 O 2.265483 4.508059 4.524272 0.000000 10 H 4.468905 0.880235 5.298935 4.589942 0.000000 11 H 3.064050 4.609628 0.880528 5.306427 5.449261 12 H 3.065361 4.584467 5.301762 0.880811 4.495756 11 12 11 H 0.000000 12 H 6.046914 0.000000 Framework group CS[SG(C3H3N3O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168901 0.646301 0.000000 2 6 0 0.024915 -1.379270 0.000000 3 6 0 1.181652 0.668089 0.000000 4 7 0 -1.156002 -0.709667 0.000000 5 7 0 0.000000 1.333680 0.000000 6 7 0 1.193669 -0.688993 0.000000 7 8 0 -2.255580 1.264512 0.000000 8 8 0 0.035725 -2.630158 0.000000 9 8 0 2.252208 1.313982 0.000000 10 1 0 -2.261930 2.144723 0.000000 11 1 0 -0.720112 -3.081867 0.000000 12 1 0 2.233549 2.194596 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0673336 1.9796138 1.0112615 141 basis functions, 264 primitive gaussians, 141 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 449.0830797439 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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') 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') 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) = -506.000373923 A.U. after 14 cycles Convg = 0.3453D-08 -V/T = 2.0073 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20814 -19.20650 -19.20479 -14.31919 -14.31642 Alpha occ. eigenvalues -- -14.31362 -10.32791 -10.32732 -10.32693 -1.15529 Alpha occ. eigenvalues -- -1.14945 -1.14733 -0.97616 -0.87158 -0.86738 Alpha occ. eigenvalues -- -0.73226 -0.71204 -0.68032 -0.60311 -0.57054 Alpha occ. eigenvalues -- -0.53995 -0.49307 -0.45088 -0.44959 -0.43231 Alpha occ. eigenvalues -- -0.40918 -0.38448 -0.36559 -0.32950 -0.26694 Alpha occ. eigenvalues -- -0.26389 -0.25256 -0.24114 Alpha virt. eigenvalues -- 0.00043 0.00134 0.08116 0.08630 0.09763 Alpha virt. eigenvalues -- 0.15490 0.23911 0.25489 0.25834 0.33419 Alpha virt. eigenvalues -- 0.34820 0.35645 0.38062 0.39605 0.48355 Alpha virt. eigenvalues -- 0.51943 0.55627 0.56044 0.58537 0.59128 Alpha virt. eigenvalues -- 0.59652 0.59845 0.61609 0.63007 0.64763 Alpha virt. eigenvalues -- 0.76852 0.77977 0.79479 0.80097 0.80670 Alpha virt. eigenvalues -- 0.84193 0.86582 0.88023 0.88089 0.92497 Alpha virt. eigenvalues -- 0.93813 0.96307 0.96384 0.98262 0.98412 Alpha virt. eigenvalues -- 0.99927 1.00864 1.06576 1.11989 1.20797 Alpha virt. eigenvalues -- 1.21987 1.24930 1.30218 1.33246 1.34888 Alpha virt. eigenvalues -- 1.36735 1.37231 1.37726 1.47690 1.48137 Alpha virt. eigenvalues -- 1.54787 1.58760 1.60164 1.69469 1.70412 Alpha virt. eigenvalues -- 1.70868 1.71526 1.72914 1.73547 1.78624 Alpha virt. eigenvalues -- 1.80265 1.82542 1.85906 1.88466 1.90503 Alpha virt. eigenvalues -- 2.02363 2.02475 2.02816 2.11880 2.14631 Alpha virt. eigenvalues -- 2.27651 2.33641 2.35575 2.35584 2.37539 Alpha virt. eigenvalues -- 2.51548 2.51593 2.52458 2.53254 2.57596 Alpha virt. eigenvalues -- 2.58760 2.63941 2.65309 2.67996 2.74815 Alpha virt. eigenvalues -- 2.80472 2.81835 2.84220 2.92498 2.92866 Alpha virt. eigenvalues -- 3.10180 3.12397 3.34996 3.44685 3.93587 Alpha virt. eigenvalues -- 3.95757 3.98629 4.07587 4.09409 4.22272 Alpha virt. eigenvalues -- 4.51535 4.62717 4.63814 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.617711 2 C 0.618820 3 C 0.619063 4 N -0.538421 5 N -0.570019 6 N -0.508107 7 O -0.505215 8 O -0.503569 9 O -0.503387 10 H 0.423296 11 H 0.426019 12 H 0.423808 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.617711 2 C 0.618820 3 C 0.619063 4 N -0.538421 5 N -0.570019 6 N -0.508107 7 O -0.081918 8 O -0.077551 9 O -0.079579 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1044.2741 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4125 Y= 2.3367 Z= -0.0000 Tot= 2.7304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.116512402 RMS 0.040009072 Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02256 0.02264 0.02272 0.02662 0.02671 Eigenvalues --- 0.02734 0.03664 0.03672 0.03673 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.49177 0.49212 Eigenvalues --- 0.53482 0.53603 0.53639 0.53747 0.76694 Eigenvalues --- 0.76788 0.76885 0.82892 0.83124 0.83155 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=5.743D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.082D-01. Angle between NR and scaled steps= 16.77 degrees. Angle between quadratic step and forces= 17.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03273576 RMS(Int)= 0.00112250 Iteration 2 RMS(Cart)= 0.00175909 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56252 -0.02947 0.00000 -0.03473 -0.03473 2.52780 R2 2.56253 -0.01865 0.00000 -0.02179 -0.02179 2.54074 R3 2.36258 0.07883 0.00000 0.06917 0.06917 2.43175 R4 2.56539 -0.01829 0.00000 -0.02185 -0.02184 2.54355 R5 2.56507 -0.02834 0.00000 -0.03388 -0.03387 2.53120 R6 2.36392 0.07444 0.00000 0.06547 0.06547 2.42939 R7 2.56287 -0.01521 0.00000 -0.01785 -0.01786 2.54501 R8 2.56461 -0.03161 0.00000 -0.03759 -0.03759 2.52702 R9 2.36274 0.07750 0.00000 0.06802 0.06802 2.43076 R10 1.66340 0.11651 0.00000 0.10818 0.10818 1.77158 R11 1.66396 0.11615 0.00000 0.10794 0.10794 1.77190 R12 1.66449 0.11531 0.00000 0.10726 0.10726 1.77175 A1 2.09287 0.02755 0.00000 0.04991 0.04991 2.14278 A2 2.09755 -0.01943 0.00000 -0.03509 -0.03509 2.06246 A3 2.09276 -0.00812 0.00000 -0.01482 -0.01482 2.07794 A4 2.09229 0.03590 0.00000 0.06371 0.06372 2.15601 A5 2.09525 -0.01344 0.00000 -0.02377 -0.02377 2.07148 A6 2.09564 -0.02247 0.00000 -0.03994 -0.03995 2.05569 A7 2.09263 0.03157 0.00000 0.05660 0.05659 2.14922 A8 2.08576 -0.00796 0.00000 -0.01429 -0.01429 2.07147 A9 2.10480 -0.02360 0.00000 -0.04231 -0.04231 2.06250 A10 2.09613 -0.03157 0.00000 -0.05663 -0.05662 2.03951 A11 2.09703 -0.03031 0.00000 -0.05339 -0.05341 2.04362 A12 2.09543 -0.03314 0.00000 -0.06021 -0.06020 2.03522 A13 2.09525 -0.02866 0.00000 -0.06121 -0.06121 2.03404 A14 2.10083 -0.02976 0.00000 -0.06356 -0.06356 2.03726 A15 2.09247 -0.02845 0.00000 -0.06077 -0.06077 2.03170 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.116512 0.002500 NO RMS Force 0.040009 0.001667 NO Maximum Displacement 0.086151 0.010000 NO RMS Displacement 0.033215 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286410 0.000000 3 C 2.295793 2.277483 0.000000 4 N 1.337653 1.345987 2.682925 0.000000 5 N 1.344499 2.674395 1.346763 2.354578 0.000000 6 N 2.691239 1.339453 1.337244 2.365919 2.360332 7 O 1.286825 3.460060 3.474369 2.251771 2.268083 8 O 3.461095 1.285578 3.447094 2.263987 3.959959 9 O 3.470714 3.451130 1.286301 3.969226 2.265268 10 H 1.900772 4.184696 3.716080 3.087803 2.382643 11 H 3.702565 1.901612 4.176009 2.378286 4.463810 12 H 3.706252 4.174177 1.899044 4.465961 2.374480 6 7 8 9 10 6 N 0.000000 7 O 3.978050 0.000000 8 O 2.247692 4.514192 0.000000 9 O 2.250999 4.531472 4.497402 0.000000 10 H 4.479060 0.937481 5.321993 4.578821 0.000000 11 H 3.086581 4.558932 0.937647 5.309698 5.441830 12 H 3.086280 4.573035 5.305427 0.937570 4.426855 11 12 11 H 0.000000 12 H 6.068199 0.000000 Framework group CS[SG(C3H3N3O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.305079 0.000000 2 6 0 1.156545 -0.667248 -0.000000 3 6 0 -1.120722 -0.698579 0.000000 4 7 0 1.181827 0.678502 -0.000000 5 7 0 -1.172542 0.647187 0.000000 6 7 0 0.026287 -1.386032 -0.000000 7 8 0 -0.005357 2.591893 0.000000 8 8 0 2.272534 -1.305432 -0.000000 9 8 0 -2.224550 -1.358984 0.000000 10 1 0 -0.845771 3.007315 0.000000 11 1 0 3.054334 -0.787774 -0.000000 12 1 0 -3.013521 -0.852465 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0612638 2.0106504 1.0178213 141 basis functions, 264 primitive gaussians, 141 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 448.7512268659 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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') 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') 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) = -506.053931166 A.U. after 14 cycles Convg = 0.7575D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038390227 RMS 0.016605838 Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02256 0.02264 0.02272 0.02637 0.02648 Eigenvalues --- 0.02704 0.03664 0.03672 0.03673 0.15087 Eigenvalues --- 0.16000 0.16000 0.24940 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25712 0.49084 0.49200 Eigenvalues --- 0.53483 0.53590 0.53738 0.53971 0.69819 Eigenvalues --- 0.76733 0.76844 0.82974 0.83138 0.85126 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.72796 -0.72796 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.07934251 RMS(Int)= 0.00719311 Iteration 2 RMS(Cart)= 0.00850716 RMS(Int)= 0.00004625 Iteration 3 RMS(Cart)= 0.00006674 RMS(Int)= 0.00001506 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001506 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52780 -0.01004 -0.02528 0.00493 -0.02033 2.50746 R2 2.54074 -0.00676 -0.01586 0.00174 -0.01410 2.52664 R3 2.43175 0.03839 0.05035 0.01604 0.06639 2.49813 R4 2.54355 -0.00662 -0.01590 0.00191 -0.01401 2.52954 R5 2.53120 -0.01002 -0.02466 0.00372 -0.02096 2.51024 R6 2.42939 0.03777 0.04766 0.01835 0.06600 2.49539 R7 2.54501 -0.00597 -0.01300 -0.00002 -0.01300 2.53201 R8 2.52702 -0.01061 -0.02736 0.00591 -0.02147 2.50556 R9 2.43076 0.03837 0.04952 0.01709 0.06660 2.49736 R10 1.77158 0.03388 0.07875 -0.02593 0.05282 1.82440 R11 1.77190 0.03384 0.07857 -0.02573 0.05284 1.82474 R12 1.77175 0.03366 0.07808 -0.02544 0.05263 1.82438 A1 2.14278 0.01586 0.03633 0.03285 0.06921 2.21200 A2 2.06246 -0.01118 -0.02554 -0.02320 -0.04876 2.01370 A3 2.07794 -0.00468 -0.01079 -0.00965 -0.02045 2.05749 A4 2.15601 0.01772 0.04639 0.02318 0.06953 2.22555 A5 2.07148 -0.00623 -0.01731 -0.00597 -0.02326 2.04822 A6 2.05569 -0.01148 -0.02908 -0.01720 -0.04627 2.00942 A7 2.14922 0.01691 0.04120 0.02924 0.07044 2.21966 A8 2.07147 -0.00452 -0.01040 -0.00912 -0.01953 2.05194 A9 2.06250 -0.01239 -0.03080 -0.02012 -0.05091 2.01158 A10 2.03951 -0.01672 -0.04121 -0.02785 -0.06907 1.97044 A11 2.04362 -0.01681 -0.03888 -0.03266 -0.07148 1.97214 A12 2.03522 -0.01696 -0.04383 -0.02475 -0.06863 1.96659 A13 2.03404 -0.02548 -0.04456 -0.14943 -0.19399 1.84006 A14 2.03726 -0.02647 -0.04627 -0.15533 -0.20160 1.83566 A15 2.03170 -0.02509 -0.04424 -0.14611 -0.19035 1.84136 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.038390 0.002500 NO RMS Force 0.016606 0.001667 NO Maximum Displacement 0.313692 0.010000 NO RMS Displacement 0.083345 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221391 0.000000 3 C 2.232184 2.209208 0.000000 4 N 1.326892 1.338574 2.659602 0.000000 5 N 1.337040 2.652406 1.339882 2.381325 0.000000 6 N 2.669109 1.328364 1.325885 2.392055 2.387530 7 O 1.321956 3.423650 3.451550 2.238679 2.277849 8 O 3.434594 1.320505 3.407745 2.271540 3.972787 9 O 3.448297 3.410232 1.321545 3.981037 2.276120 10 H 1.832659 4.054027 3.541773 3.024281 2.218384 11 H 3.514592 1.828583 4.037736 2.203376 4.336685 12 H 3.535669 4.042332 1.833171 4.348941 2.214681 6 7 8 9 10 6 N 0.000000 7 O 3.990888 0.000000 8 O 2.235668 4.507776 0.000000 9 O 2.235983 4.549341 4.470425 0.000000 10 H 4.359841 0.965430 5.244364 4.429023 0.000000 11 H 3.020749 4.367035 0.965609 5.212164 5.212935 12 H 3.022702 4.426899 5.214164 0.965422 4.104944 11 12 11 H 0.000000 12 H 5.870776 0.000000 Framework group CS[SG(C3H3N3O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.270448 0.000000 2 6 0 1.120385 -0.647706 -0.000000 3 6 0 -1.088612 -0.678288 0.000000 4 7 0 1.192670 0.688914 -0.000000 5 7 0 -1.188453 0.657869 0.000000 6 7 0 0.024580 -1.398548 -0.000000 7 8 0 0.014237 2.592327 0.000000 8 8 0 2.258758 -1.316915 -0.000000 9 8 0 -2.211284 -1.375488 0.000000 10 1 0 -0.913586 2.859158 0.000000 11 1 0 2.948958 -0.641619 -0.000000 12 1 0 -2.921277 -0.721309 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0664718 2.0450852 1.0278614 141 basis functions, 264 primitive gaussians, 141 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 449.5352973206 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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') 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') 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) = -506.072600077 A.U. after 13 cycles Convg = 0.2678D-08 -V/T = 2.0082 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015056355 RMS 0.005475517 Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.83D-01 RLast= 4.19D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02256 0.02264 0.02272 0.02608 0.02617 Eigenvalues --- 0.02665 0.03664 0.03672 0.03673 0.15998 Eigenvalues --- 0.16000 0.16846 0.24571 0.25000 0.25000 Eigenvalues --- 0.25000 0.25054 0.27895 0.49060 0.49208 Eigenvalues --- 0.53467 0.53594 0.53731 0.55207 0.59258 Eigenvalues --- 0.76733 0.76844 0.82974 0.83138 0.85282 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.76655 0.47115 -0.23770 Cosine: 0.994 > 0.840 Length: 0.817 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01876327 RMS(Int)= 0.00008021 Iteration 2 RMS(Cart)= 0.00008794 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.50746 0.00557 -0.00351 0.01075 0.00725 2.51471 R2 2.52664 0.00217 -0.00189 0.00435 0.00246 2.52910 R3 2.49813 0.01496 0.00094 0.01585 0.01680 2.51493 R4 2.52954 0.00281 -0.00192 0.00561 0.00369 2.53323 R5 2.51024 0.00663 -0.00316 0.01220 0.00905 2.51929 R6 2.49539 0.01496 0.00015 0.01671 0.01686 2.51226 R7 2.53201 0.00307 -0.00121 0.00508 0.00387 2.53588 R8 2.50556 0.00571 -0.00392 0.01159 0.00767 2.51323 R9 2.49736 0.01506 0.00062 0.01630 0.01692 2.51428 R10 1.82440 0.00924 0.01338 -0.00243 0.01095 1.83535 R11 1.82474 0.00955 0.01332 -0.00204 0.01128 1.83602 R12 1.82438 0.00908 0.01321 -0.00240 0.01081 1.83520 A1 2.21200 -0.00247 -0.00429 -0.00161 -0.00591 2.20609 A2 2.01370 0.00527 0.00304 0.01182 0.01486 2.02856 A3 2.05749 -0.00280 0.00125 -0.01020 -0.00895 2.04854 A4 2.22555 -0.00262 -0.00108 -0.00465 -0.00573 2.21982 A5 2.04822 -0.00298 -0.00022 -0.00968 -0.00990 2.03832 A6 2.00942 0.00559 0.00131 0.01432 0.01563 2.02505 A7 2.21966 -0.00271 -0.00299 -0.00320 -0.00619 2.21347 A8 2.05194 -0.00301 0.00116 -0.01105 -0.00989 2.04206 A9 2.01158 0.00572 0.00183 0.01425 0.01608 2.02766 A10 1.97044 0.00257 0.00267 0.00316 0.00583 1.97627 A11 1.97214 0.00345 0.00399 0.00349 0.00748 1.97962 A12 1.96659 0.00178 0.00171 0.00281 0.00452 1.97111 A13 1.84006 0.00635 0.03074 -0.00807 0.02267 1.86272 A14 1.83566 0.00657 0.03195 -0.00853 0.02342 1.85908 A15 1.84136 0.00655 0.02999 -0.00620 0.02379 1.86515 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015056 0.002500 NO RMS Force 0.005476 0.001667 NO Maximum Displacement 0.061650 0.010000 NO RMS Displacement 0.018751 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.230504 0.000000 3 C 2.240496 2.219902 0.000000 4 N 1.330726 1.340527 2.666285 0.000000 5 N 1.338343 2.658187 1.341929 2.382371 0.000000 6 N 2.676033 1.333152 1.329942 2.394705 2.389303 7 O 1.330845 3.445987 3.462966 2.259939 2.280385 8 O 3.446775 1.329428 3.432446 2.273922 3.987609 9 O 3.459139 3.435288 1.330498 3.996781 2.278641 10 H 1.859681 4.090177 3.568305 3.056796 2.240647 11 H 3.542680 1.856287 4.076168 2.225657 4.366588 12 H 3.561922 4.080823 1.860934 4.379608 2.237397 6 7 8 9 10 6 N 0.000000 7 O 4.006851 0.000000 8 O 2.258326 4.531841 0.000000 9 O 2.258350 4.556233 4.514906 0.000000 10 H 4.390554 0.971226 5.282792 4.445199 0.000000 11 H 3.055059 4.406958 0.971578 5.266826 5.265268 12 H 3.056483 4.443546 5.268602 0.971144 4.128245 11 12 11 H 0.000000 12 H 5.937062 0.000000 Framework group CS[SG(C3H3N3O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.271065 0.000000 2 6 0 1.129066 -0.652566 -0.000000 3 6 0 -1.090582 -0.686089 -0.000000 4 7 0 1.195368 0.686320 0.000000 5 7 0 -1.186761 0.652388 0.000000 6 7 0 0.028425 -1.404817 -0.000000 7 8 0 -0.003739 2.601905 0.000000 8 8 0 2.284745 -1.309671 -0.000000 9 8 0 -2.229708 -1.373560 -0.000000 10 1 0 -0.934655 2.878808 0.000000 11 1 0 2.985284 -0.636462 -0.000000 12 1 0 -2.951141 -0.723440 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0608972 2.0115272 1.0179565 141 basis functions, 264 primitive gaussians, 141 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 447.5084487091 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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') 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') 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) = -506.073758430 A.U. after 12 cycles Convg = 0.3723D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004180432 RMS 0.001262969 Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.24D-01 RLast= 6.55D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02256 0.02264 0.02272 0.02610 0.02621 Eigenvalues --- 0.02668 0.03664 0.03672 0.03673 0.15999 Eigenvalues --- 0.16000 0.17127 0.24938 0.24999 0.25000 Eigenvalues --- 0.25000 0.25472 0.29512 0.49087 0.49267 Eigenvalues --- 0.51579 0.53497 0.53700 0.53760 0.61546 Eigenvalues --- 0.76733 0.76844 0.82978 0.83145 0.85300 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.08647 -0.06569 0.00691 -0.02769 Cosine: 0.993 > 0.710 Length: 0.881 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00269432 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51471 -0.00088 -0.00076 -0.00099 -0.00175 2.51296 R2 2.52910 0.00003 -0.00068 0.00071 0.00003 2.52913 R3 2.51493 0.00418 0.00475 0.00245 0.00719 2.52212 R4 2.53323 0.00027 -0.00058 0.00105 0.00048 2.53370 R5 2.51929 -0.00086 -0.00059 -0.00121 -0.00180 2.51749 R6 2.51226 0.00371 0.00464 0.00196 0.00661 2.51886 R7 2.53588 0.00037 -0.00043 0.00112 0.00069 2.53656 R8 2.51323 -0.00111 -0.00082 -0.00145 -0.00228 2.51095 R9 2.51428 0.00389 0.00473 0.00210 0.00683 2.52110 R10 1.83535 0.00256 0.00504 -0.00060 0.00444 1.83979 R11 1.83602 0.00266 0.00506 -0.00045 0.00461 1.84062 R12 1.83520 0.00241 0.00500 -0.00075 0.00424 1.83944 A1 2.20609 -0.00051 0.00231 -0.00393 -0.00162 2.20446 A2 2.02856 -0.00016 -0.00070 -0.00016 -0.00086 2.02770 A3 2.04854 0.00066 -0.00161 0.00409 0.00248 2.05102 A4 2.21982 0.00065 0.00271 -0.00000 0.00271 2.22253 A5 2.03832 0.00019 -0.00200 0.00273 0.00073 2.03905 A6 2.02505 -0.00084 -0.00072 -0.00273 -0.00345 2.02160 A7 2.21347 0.00010 0.00249 -0.00182 0.00068 2.21414 A8 2.04206 0.00055 -0.00166 0.00374 0.00208 2.04414 A9 2.02766 -0.00066 -0.00084 -0.00192 -0.00276 2.02491 A10 1.97627 -0.00009 -0.00250 0.00194 -0.00056 1.97571 A11 1.97962 0.00026 -0.00232 0.00331 0.00099 1.98061 A12 1.97111 -0.00042 -0.00270 0.00050 -0.00220 1.96891 A13 1.86272 -0.00017 -0.00376 0.00030 -0.00346 1.85926 A14 1.85908 -0.00021 -0.00392 0.00004 -0.00388 1.85520 A15 1.86515 -0.00034 -0.00358 -0.00098 -0.00456 1.86059 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004180 0.002500 NO RMS Force 0.001263 0.001667 YES Maximum Displacement 0.010182 0.010000 NO RMS Displacement 0.002695 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.229531 0.000000 3 C 2.241545 2.216486 0.000000 4 N 1.329801 1.340779 2.665341 0.000000 5 N 1.338359 2.654890 1.342291 2.380582 0.000000 6 N 2.677678 1.332200 1.328737 2.395690 2.388955 7 O 1.334651 3.448508 3.468477 2.261783 2.285369 8 O 3.449439 1.332924 3.431344 2.277624 3.987802 9 O 3.464231 3.434664 1.334111 3.999446 2.283480 10 H 1.862378 4.091904 3.572426 3.058677 2.244288 11 H 3.542930 1.858483 4.074941 2.226769 4.365503 12 H 3.564212 4.079132 1.862658 4.380186 2.239524 6 7 8 9 10 6 N 0.000000 7 O 4.012293 0.000000 8 O 2.258046 4.537476 0.000000 9 O 2.258454 4.566077 4.514920 0.000000 10 H 4.394732 0.973578 5.288304 4.453321 0.000000 11 H 3.055383 4.409049 0.974016 5.267866 5.268137 12 H 3.056497 4.450287 5.268866 0.973390 4.132845 11 12 11 H 0.000000 12 H 5.937555 0.000000 Framework group CS[SG(C3H3N3O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.272392 0.000000 2 6 0 1.126871 -0.651399 0.000000 3 6 0 -1.089334 -0.686657 0.000000 4 7 0 1.194355 0.687681 0.000000 5 7 0 -1.185962 0.652152 0.000000 6 7 0 0.028400 -1.405135 0.000000 7 8 0 -0.002190 2.607041 0.000000 8 8 0 2.284529 -1.312092 0.000000 9 8 0 -2.229899 -1.378730 0.000000 10 1 0 -0.935993 2.882476 0.000000 11 1 0 2.985287 -0.635596 0.000000 12 1 0 -2.951587 -0.725542 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0534037 2.0131165 1.0165303 141 basis functions, 264 primitive gaussians, 141 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 447.2018398194 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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') 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') SCF Done: E(RB+HF-LYP) = -506.073833106 A.U. after 9 cycles Convg = 0.5289D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000905545 RMS 0.000312319 Step number 5 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.90D-01 RLast= 1.76D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02256 0.02264 0.02272 0.02609 0.02621 Eigenvalues --- 0.02668 0.03664 0.03672 0.03673 0.15997 Eigenvalues --- 0.16002 0.17083 0.24987 0.25000 0.25000 Eigenvalues --- 0.25319 0.25656 0.30050 0.45583 0.49082 Eigenvalues --- 0.49541 0.53501 0.53740 0.56818 0.62679 Eigenvalues --- 0.76733 0.76844 0.83002 0.83185 0.85307 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.85529 0.19978 -0.04701 -0.00206 -0.00600 Cosine: 0.998 > 0.500 Length: 0.723 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00098653 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51296 0.00009 0.00028 -0.00033 -0.00005 2.51291 R2 2.52913 -0.00035 -0.00011 -0.00050 -0.00062 2.52852 R3 2.52212 0.00076 0.00083 0.00040 0.00124 2.52336 R4 2.53370 -0.00048 -0.00011 -0.00067 -0.00078 2.53293 R5 2.51749 0.00003 0.00039 -0.00052 -0.00013 2.51736 R6 2.51886 0.00091 0.00090 0.00046 0.00136 2.52022 R7 2.53656 -0.00058 -0.00010 -0.00086 -0.00095 2.53561 R8 2.51095 0.00027 0.00035 -0.00012 0.00023 2.51118 R9 2.52110 0.00087 0.00089 0.00045 0.00133 2.52244 R10 1.83979 0.00044 0.00103 -0.00031 0.00073 1.84052 R11 1.84062 0.00048 0.00103 -0.00025 0.00078 1.84140 R12 1.83944 0.00044 0.00105 -0.00032 0.00072 1.84016 A1 2.20446 0.00037 0.00077 0.00050 0.00127 2.20574 A2 2.02770 -0.00002 0.00034 -0.00062 -0.00028 2.02742 A3 2.05102 -0.00035 -0.00111 0.00012 -0.00099 2.05003 A4 2.22253 -0.00022 0.00023 -0.00068 -0.00044 2.22209 A5 2.03905 -0.00010 -0.00098 0.00073 -0.00025 2.03880 A6 2.02160 0.00032 0.00075 -0.00005 0.00069 2.02229 A7 2.21414 0.00004 0.00047 -0.00013 0.00034 2.21448 A8 2.04414 -0.00033 -0.00109 0.00012 -0.00097 2.04317 A9 2.02491 0.00028 0.00062 0.00001 0.00063 2.02553 A10 1.97571 -0.00007 -0.00049 0.00008 -0.00042 1.97529 A11 1.98061 -0.00024 -0.00063 -0.00041 -0.00104 1.97957 A12 1.96891 0.00012 -0.00035 0.00064 0.00029 1.96921 A13 1.85926 0.00015 -0.00018 0.00011 -0.00007 1.85920 A14 1.85520 0.00026 -0.00015 0.00065 0.00050 1.85570 A15 1.86059 0.00027 0.00007 0.00044 0.00051 1.86110 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000906 0.002500 YES RMS Force 0.000312 0.001667 YES Maximum Displacement 0.002952 0.010000 YES RMS Displacement 0.000987 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3298 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3384 -DE/DX = -0.0003 ! ! R3 R(1,7) 1.3347 -DE/DX = 0.0008 ! ! R4 R(2,4) 1.3408 -DE/DX = -0.0005 ! ! R5 R(2,6) 1.3322 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3329 -DE/DX = 0.0009 ! ! R7 R(3,5) 1.3423 -DE/DX = -0.0006 ! ! R8 R(3,6) 1.3287 -DE/DX = 0.0003 ! ! R9 R(3,9) 1.3341 -DE/DX = 0.0009 ! ! R10 R(7,10) 0.9736 -DE/DX = 0.0004 ! ! R11 R(8,11) 0.974 -DE/DX = 0.0005 ! ! R12 R(9,12) 0.9734 -DE/DX = 0.0004 ! ! A1 A(4,1,5) 126.3065 -DE/DX = 0.0004 ! ! A2 A(4,1,7) 116.1786 -DE/DX = 0.0 ! ! A3 A(5,1,7) 117.5149 -DE/DX = -0.0004 ! ! A4 A(4,2,6) 127.3417 -DE/DX = -0.0002 ! ! A5 A(4,2,8) 116.8291 -DE/DX = -0.0001 ! ! A6 A(6,2,8) 115.8292 -DE/DX = 0.0003 ! ! A7 A(5,3,6) 126.861 -DE/DX = 0.0 ! ! A8 A(5,3,9) 117.1204 -DE/DX = -0.0003 ! ! A9 A(6,3,9) 116.0186 -DE/DX = 0.0003 ! ! A10 A(1,4,2) 113.1996 -DE/DX = -0.0001 ! ! A11 A(1,5,3) 113.4807 -DE/DX = -0.0002 ! ! A12 A(2,6,3) 112.8104 -DE/DX = 0.0001 ! ! A13 A(1,7,10) 106.528 -DE/DX = 0.0001 ! ! A14 A(2,8,11) 106.2952 -DE/DX = 0.0003 ! ! A15 A(3,9,12) 106.6037 -DE/DX = 0.0003 ! ! D1 D(5,1,4,2) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) 180.0 -DE/DX = 0.0 ! ! D3 D(4,1,5,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,5,3) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,7,10) 180.0 -DE/DX = 0.0 ! ! D6 D(5,1,7,10) 0.0 -DE/DX = 0.0 ! ! D7 D(6,2,4,1) 0.0 -DE/DX = 0.0 ! ! D8 D(8,2,4,1) 180.0 -DE/DX = 0.0 ! ! D9 D(4,2,6,3) 0.0 -DE/DX = 0.0 ! ! D10 D(8,2,6,3) 180.0 -DE/DX = 0.0 ! ! D11 D(4,2,8,11) 0.0 -DE/DX = 0.0 ! ! D12 D(6,2,8,11) 180.0 -DE/DX = 0.0 ! ! D13 D(6,3,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(9,3,5,1) 180.0 -DE/DX = 0.0 ! ! D15 D(5,3,6,2) 0.0 -DE/DX = 0.0 ! ! D16 D(9,3,6,2) 180.0 -DE/DX = 0.0 ! ! D17 D(5,3,9,12) 0.0 -DE/DX = 0.0 ! ! D18 D(6,3,9,12) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.229531 0.000000 3 C 2.241545 2.216486 0.000000 4 N 1.329801 1.340779 2.665341 0.000000 5 N 1.338359 2.654890 1.342291 2.380582 0.000000 6 N 2.677678 1.332200 1.328737 2.395690 2.388955 7 O 1.334651 3.448508 3.468477 2.261783 2.285369 8 O 3.449439 1.332924 3.431344 2.277624 3.987802 9 O 3.464231 3.434664 1.334111 3.999446 2.283480 10 H 1.862378 4.091904 3.572426 3.058677 2.244288 11 H 3.542930 1.858483 4.074941 2.226769 4.365503 12 H 3.564212 4.079132 1.862658 4.380186 2.239524 6 7 8 9 10 6 N 0.000000 7 O 4.012293 0.000000 8 O 2.258046 4.537476 0.000000 9 O 2.258454 4.566077 4.514920 0.000000 10 H 4.394732 0.973578 5.288304 4.453321 0.000000 11 H 3.055383 4.409049 0.974016 5.267866 5.268137 12 H 3.056497 4.450287 5.268866 0.973390 4.132845 11 12 11 H 0.000000 12 H 5.937555 0.000000 Framework group CS[SG(C3H3N3O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.272392 -0.000000 2 6 0 1.126871 -0.651399 0.000000 3 6 0 -1.089334 -0.686657 -0.000000 4 7 0 1.194355 0.687681 0.000000 5 7 0 -1.185962 0.652152 -0.000000 6 7 0 0.028400 -1.405135 0.000000 7 8 0 -0.002190 2.607041 -0.000000 8 8 0 2.284529 -1.312092 0.000000 9 8 0 -2.229899 -1.378730 -0.000000 10 1 0 -0.935993 2.882476 -0.000000 11 1 0 2.985287 -0.635596 0.000000 12 1 0 -2.951587 -0.725542 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0534037 2.0131165 1.0165303 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21265 -19.20990 -19.20672 -14.35174 -14.34627 Alpha occ. eigenvalues -- -14.34097 -10.34108 -10.33909 -10.33698 -1.12499 Alpha occ. eigenvalues -- -1.10841 -1.10637 -1.00350 -0.90959 -0.90396 Alpha occ. eigenvalues -- -0.70310 -0.68554 -0.61867 -0.60418 -0.55080 Alpha occ. eigenvalues -- -0.50832 -0.50036 -0.44620 -0.43348 -0.43122 Alpha occ. eigenvalues -- -0.41823 -0.40153 -0.39660 -0.33368 -0.29821 Alpha occ. eigenvalues -- -0.29139 -0.28967 -0.28623 Alpha virt. eigenvalues -- -0.02152 -0.01995 0.06103 0.06859 0.07966 Alpha virt. eigenvalues -- 0.13215 0.20063 0.23908 0.24649 0.28211 Alpha virt. eigenvalues -- 0.28830 0.30633 0.39991 0.40800 0.47024 Alpha virt. eigenvalues -- 0.52973 0.53689 0.56066 0.58376 0.59134 Alpha virt. eigenvalues -- 0.59269 0.59475 0.61526 0.62619 0.66901 Alpha virt. eigenvalues -- 0.73339 0.74141 0.74384 0.77740 0.77792 Alpha virt. eigenvalues -- 0.78404 0.82148 0.82862 0.87775 0.88187 Alpha virt. eigenvalues -- 0.91871 0.92889 0.93634 0.95897 0.96355 Alpha virt. eigenvalues -- 0.96730 0.98377 1.05318 1.09282 1.16795 Alpha virt. eigenvalues -- 1.18965 1.19731 1.26206 1.29807 1.30809 Alpha virt. eigenvalues -- 1.37058 1.37763 1.41477 1.43830 1.44075 Alpha virt. eigenvalues -- 1.48781 1.56277 1.57171 1.70543 1.71150 Alpha virt. eigenvalues -- 1.71468 1.72645 1.73297 1.75761 1.77180 Alpha virt. eigenvalues -- 1.79468 1.80895 1.83395 1.83790 1.85538 Alpha virt. eigenvalues -- 2.00785 2.01296 2.02184 2.15744 2.16957 Alpha virt. eigenvalues -- 2.28668 2.34314 2.34571 2.36339 2.36826 Alpha virt. eigenvalues -- 2.44398 2.46060 2.46149 2.49459 2.49526 Alpha virt. eigenvalues -- 2.53788 2.55068 2.57671 2.60396 2.67241 Alpha virt. eigenvalues -- 2.69173 2.74901 2.77434 2.85162 2.85558 Alpha virt. eigenvalues -- 3.13574 3.13760 3.21857 3.39794 3.86074 Alpha virt. eigenvalues -- 3.93360 3.97795 4.06318 4.08000 4.20696 Alpha virt. eigenvalues -- 4.49939 4.58459 4.59062 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.657419 2 C 0.651241 3 C 0.653648 4 N -0.507349 5 N -0.552418 6 N -0.459565 7 O -0.574311 8 O -0.570622 9 O -0.570465 10 H 0.423546 11 H 0.426101 12 H 0.422775 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.657419 2 C 0.651241 3 C 0.653648 4 N -0.507349 5 N -0.552418 6 N -0.459565 7 O -0.150765 8 O -0.144521 9 O -0.147690 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1043.2969 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5035 Y= 2.5409 Z= -0.0000 Tot= 2.9524 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H3N3O3\MILO\10-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\cyanuric_acid_8783\\0,1\C,-0.6177925 6,-1.1123462534,0.\C,1.3014070608,0.0223264923,0.\C,-0.6189172423,1.12 91983685,0.\N,0.710230552,-1.1810845958,0.\N,-1.3534312711,0.00570589, 0.\N,0.7070724287,1.2146031958,0.\O,-1.2677273963,-2.2780552989,0.\O,2 .6342412146,0.037830297,0.\O,-1.2799914174,2.28800502,0.\H,-2.21780737 9,-2.0654494039,0.\H,2.918391643,-0.8938168177,0.\H,-2.2280489898,2.06 73830024,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-506.0738331\RMSD= 5.289e-09\RMSF=4.066e-04\Dipole=-1.0024704,-0.5867181,0.\PG=CS [SG(C3H 3N3O3)]\\@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVEYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 27.9 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 06:53:21 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-26407.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26708. 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 ------------------------------------------------- ------------------ cyanuric_acid_8783 ------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.61779256,-1.1123462534,0. C,0,1.3014070608,0.0223264923,0. C,0,-0.6189172423,1.1291983685,0. N,0,0.710230552,-1.1810845958,0. N,0,-1.3534312711,0.00570589,0. N,0,0.7070724287,1.2146031958,0. O,0,-1.2677273963,-2.2780552989,0. O,0,2.6342412146,0.037830297,0. O,0,-1.2799914174,2.28800502,0. H,0,-2.217807379,-2.0654494039,0. H,0,2.918391643,-0.8938168177,0. H,0,-2.2280489898,2.0673830024,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.229531 0.000000 3 C 2.241545 2.216486 0.000000 4 N 1.329801 1.340779 2.665341 0.000000 5 N 1.338359 2.654890 1.342291 2.380582 0.000000 6 N 2.677678 1.332200 1.328737 2.395690 2.388955 7 O 1.334651 3.448508 3.468477 2.261783 2.285369 8 O 3.449439 1.332924 3.431344 2.277624 3.987802 9 O 3.464231 3.434664 1.334111 3.999446 2.283480 10 H 1.862378 4.091904 3.572426 3.058677 2.244288 11 H 3.542930 1.858483 4.074941 2.226769 4.365503 12 H 3.564212 4.079132 1.862658 4.380186 2.239524 6 7 8 9 10 6 N 0.000000 7 O 4.012293 0.000000 8 O 2.258046 4.537476 0.000000 9 O 2.258454 4.566077 4.514920 0.000000 10 H 4.394732 0.973578 5.288304 4.453321 0.000000 11 H 3.055383 4.409049 0.974016 5.267866 5.268137 12 H 3.056497 4.450287 5.268866 0.973390 4.132845 11 12 11 H 0.000000 12 H 5.937555 0.000000 Framework group CS[SG(C3H3N3O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.272392 -0.000000 2 6 0 1.126871 -0.651399 -0.000000 3 6 0 -1.089334 -0.686657 0.000000 4 7 0 1.194355 0.687681 -0.000000 5 7 0 -1.185962 0.652152 0.000000 6 7 0 0.028400 -1.405135 0.000000 7 8 0 -0.002190 2.607041 -0.000000 8 8 0 2.284529 -1.312092 -0.000000 9 8 0 -2.229899 -1.378730 0.000000 10 1 0 -0.935993 2.882476 -0.000000 11 1 0 2.985287 -0.635596 -0.000000 12 1 0 -2.951587 -0.725542 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0534037 2.0131165 1.0165303 96 basis functions, 153 primitive gaussians, 96 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 447.2018398194 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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') 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") SCF Done: E(RPBE+HF-PBE) = -502.745407022 A.U. after 11 cycles Convg = 0.8580D-08 -V/T = 2.0073 S**2 = 0.0000 NROrb= 96 NOA= 33 NOB= 33 NVA= 63 NVB= 63 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 = 53.9232 Anisotropy = 105.3004 XX= 36.8291 YX= -2.1477 ZX= -0.0000 XY= 3.3050 YY= 0.8172 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 124.1235 Eigenvalues: 0.8079 36.8384 124.1235 2 C Isotropic = 51.2004 Anisotropy = 103.6627 XX= 7.8062 YX= 11.5925 ZX= -0.0000 XY= 17.5935 YY= 25.4862 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 120.3089 Eigenvalues: -0.4155 33.7079 120.3089 3 C Isotropic = 52.5443 Anisotropy = 104.2396 XX= 12.1401 YX= -15.2535 ZX= -0.0000 XY= -19.1353 YY= 23.4554 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 122.0373 Eigenvalues: -0.3035 35.8990 122.0373 4 N Isotropic = 87.9203 Anisotropy = 258.2341 XX= 17.1645 YX= 26.1668 ZX= -0.0000 XY= 23.9131 YY= -13.4799 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 260.0764 Eigenvalues: -27.5136 31.1982 260.0764 5 N Isotropic = 91.5073 Anisotropy = 231.2266 XX= 22.7158 YX= -7.7478 ZX= -0.0000 XY= -10.5409 YY= 6.1477 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 245.6583 Eigenvalues: 2.0930 26.7705 245.6583 6 N Isotropic = 83.7123 Anisotropy = 289.4267 XX= -60.8429 YX= -2.2102 ZX= 0.0000 XY= -5.9260 YY= 35.3163 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 276.6634 Eigenvalues: -61.0147 35.4881 276.6634 7 O Isotropic = 197.4362 Anisotropy = 86.0499 XX= 117.7258 YX= 18.3078 ZX= 0.0000 XY= 18.7273 YY= 252.3013 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 222.2817 Eigenvalues: 115.2243 222.2817 254.8028 8 O Isotropic = 190.1445 Anisotropy = 87.9043 XX= 192.2861 YX= -71.2787 ZX= -0.0000 XY= -71.8940 YY= 157.9843 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 220.1632 Eigenvalues: 101.5229 220.1632 248.7474 9 O Isotropic = 193.9649 Anisotropy = 85.7954 XX= 192.5699 YX= 70.8887 ZX= -0.0000 XY= 69.3545 YY= 167.2418 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 222.0830 Eigenvalues: 108.6499 222.0830 251.1618 10 H Isotropic = 26.7165 Anisotropy = 11.4816 XX= 30.6235 YX= -4.8972 ZX= 0.0000 XY= -4.7275 YY= 28.1909 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.3350 Eigenvalues: 21.3350 24.4435 34.3709 11 H Isotropic = 26.2880 Anisotropy = 11.1726 XX= 32.3408 YX= 3.2109 ZX= -0.0000 XY= 3.5530 YY= 25.5412 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 20.9821 Eigenvalues: 20.9821 24.1456 33.7364 12 H Isotropic = 26.6110 Anisotropy = 11.2631 XX= 32.9871 YX= -2.9270 ZX= -0.0000 XY= -3.2690 YY= 25.6461 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.1999 Eigenvalues: 21.1999 24.5134 34.1197 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18226 -19.17930 -19.17585 -14.34704 -14.34207 Alpha occ. eigenvalues -- -14.33723 -10.33922 -10.33699 -10.33463 -1.16917 Alpha occ. eigenvalues -- -1.14691 -1.14496 -1.05697 -0.95995 -0.95303 Alpha occ. eigenvalues -- -0.73229 -0.71520 -0.64896 -0.62669 -0.57348 Alpha occ. eigenvalues -- -0.53189 -0.52987 -0.45142 -0.44897 -0.44741 Alpha occ. eigenvalues -- -0.41972 -0.40031 -0.39710 -0.33651 -0.30242 Alpha occ. eigenvalues -- -0.30061 -0.29832 -0.28826 Alpha virt. eigenvalues -- -0.01493 -0.01318 0.10003 0.10936 0.12383 Alpha virt. eigenvalues -- 0.14241 0.22629 0.25564 0.26360 0.31218 Alpha virt. eigenvalues -- 0.32975 0.33617 0.44969 0.45901 0.62565 Alpha virt. eigenvalues -- 0.63696 0.73288 0.75254 0.76477 0.77271 Alpha virt. eigenvalues -- 0.77808 0.77821 0.86114 0.86396 0.94669 Alpha virt. eigenvalues -- 0.97051 0.97474 1.00841 1.15480 1.16237 Alpha virt. eigenvalues -- 1.27421 1.28261 1.28972 1.31832 1.35703 Alpha virt. eigenvalues -- 1.36091 1.47515 1.48357 1.48647 1.51810 Alpha virt. eigenvalues -- 1.54808 1.60786 1.66530 1.69146 1.72250 Alpha virt. eigenvalues -- 1.76127 1.77930 1.88333 2.04984 2.05517 Alpha virt. eigenvalues -- 2.06151 2.18801 2.20983 2.31746 2.75990 Alpha virt. eigenvalues -- 2.77462 2.77876 2.87143 2.88914 2.90750 Alpha virt. eigenvalues -- 3.08117 3.46064 3.46360 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.789820 2 C 0.770176 3 C 0.778840 4 N -0.613430 5 N -0.653954 6 N -0.568924 7 O -0.460992 8 O -0.458201 9 O -0.457273 10 H 0.290801 11 H 0.293561 12 H 0.289575 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.789820 2 C 0.770176 3 C 0.778840 4 N -0.613430 5 N -0.653954 6 N -0.568924 7 O -0.170190 8 O -0.164640 9 O -0.167698 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1044.6934 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6428 Y= 2.7808 Z= 0.0000 Tot= 3.2298 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H3N3O3\MILO\10-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\cyanuric_acid_8783\\0 ,1\C,0,-0.61779256,-1.1123462534,0.\C,0,1.3014070608,0.0223264923,0.\C ,0,-0.6189172423,1.1291983685,0.\N,0,0.710230552,-1.1810845958,0.\N,0, -1.3534312711,0.00570589,0.\N,0,0.7070724287,1.2146031958,0.\O,0,-1.26 77273963,-2.2780552989,0.\O,0,2.6342412146,0.037830297,0.\O,0,-1.27999 14174,2.28800502,0.\H,0,-2.217807379,-2.0654494039,0.\H,0,2.918391643, -0.8938168177,0.\H,0,-2.2280489898,2.0673830024,0.\\Version=IA64L-G03R evC.02\State=1-A'\HF=-502.745407\RMSD=8.580e-09\Dipole=-1.0962193,-0.6 42611,0.\PG=CS [SG(C3H3N3O3)]\\@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 13.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 06:53:35 2007.