Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29995.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29996. 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 23-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------- xanthine_149179 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.0733 2.4816 0. C -0.602 0.433 0. C 0.7943 0.4685 0. C -1.2087 -0.819 0. C 0.8803 -1.8275 0. N -1.023 1.7041 0. N 1.497 -0.6659 0. N -0.44 -1.8924 0. N 1.2002 1.7455 0. O -2.4244 -0.9278 0. O 1.549 -2.8482 0. H 0.0609 3.5021 0. H -1.9437 2.0103 0. H 2.4314 -0.6277 0. H -0.8445 -2.7365 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.344 estimate D2E/DX2 ! ! R2 R(1,9) 1.346 estimate D2E/DX2 ! ! R3 R(1,12) 1.0206 estimate D2E/DX2 ! ! R4 R(2,3) 1.3968 estimate D2E/DX2 ! ! R5 R(2,4) 1.3913 estimate D2E/DX2 ! ! R6 R(2,6) 1.339 estimate D2E/DX2 ! ! R7 R(3,7) 1.3344 estimate D2E/DX2 ! ! R8 R(3,9) 1.34 estimate D2E/DX2 ! ! R9 R(4,8) 1.3203 estimate D2E/DX2 ! ! R10 R(4,10) 1.2206 estimate D2E/DX2 ! ! R11 R(5,7) 1.3152 estimate D2E/DX2 ! ! R12 R(5,8) 1.3219 estimate D2E/DX2 ! ! R13 R(5,11) 1.2202 estimate D2E/DX2 ! ! R14 R(6,13) 0.9703 estimate D2E/DX2 ! ! R15 R(7,14) 0.9352 estimate D2E/DX2 ! ! R16 R(8,15) 0.936 estimate D2E/DX2 ! ! A1 A(6,1,9) 111.5027 estimate D2E/DX2 ! ! A2 A(6,1,12) 124.6482 estimate D2E/DX2 ! ! A3 A(9,1,12) 123.849 estimate D2E/DX2 ! ! A4 A(3,2,4) 117.3105 estimate D2E/DX2 ! ! A5 A(3,2,6) 106.869 estimate D2E/DX2 ! ! A6 A(4,2,6) 135.8205 estimate D2E/DX2 ! ! A7 A(2,3,7) 120.3196 estimate D2E/DX2 ! ! A8 A(2,3,9) 109.0895 estimate D2E/DX2 ! ! A9 A(7,3,9) 130.5909 estimate D2E/DX2 ! ! A10 A(2,4,8) 118.5381 estimate D2E/DX2 ! ! A11 A(2,4,10) 120.9682 estimate D2E/DX2 ! ! A12 A(8,4,10) 120.4937 estimate D2E/DX2 ! ! A13 A(7,5,8) 120.7782 estimate D2E/DX2 ! ! A14 A(7,5,11) 118.8056 estimate D2E/DX2 ! ! A15 A(8,5,11) 120.4162 estimate D2E/DX2 ! ! A16 A(1,6,2) 107.0191 estimate D2E/DX2 ! ! A17 A(1,6,13) 126.2599 estimate D2E/DX2 ! ! A18 A(2,6,13) 126.7211 estimate D2E/DX2 ! ! A19 A(3,7,5) 120.2599 estimate D2E/DX2 ! ! A20 A(3,7,14) 119.4349 estimate D2E/DX2 ! ! A21 A(5,7,14) 120.3051 estimate D2E/DX2 ! ! A22 A(4,8,5) 122.7937 estimate D2E/DX2 ! ! A23 A(4,8,15) 118.7881 estimate D2E/DX2 ! ! A24 A(5,8,15) 118.4183 estimate D2E/DX2 ! ! A25 A(1,9,3) 105.5198 estimate D2E/DX2 ! ! D1 D(9,1,6,2) 0.0 estimate D2E/DX2 ! ! D2 D(9,1,6,13) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,6,2) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,6,13) 0.0 estimate D2E/DX2 ! ! D5 D(6,1,9,3) 0.0 estimate D2E/DX2 ! ! D6 D(12,1,9,3) 180.0 estimate D2E/DX2 ! ! D7 D(4,2,3,7) 0.0 estimate D2E/DX2 ! ! D8 D(4,2,3,9) 180.0 estimate D2E/DX2 ! ! D9 D(6,2,3,7) 180.0 estimate D2E/DX2 ! ! D10 D(6,2,3,9) 0.0 estimate D2E/DX2 ! ! D11 D(3,2,4,8) 0.0 estimate D2E/DX2 ! ! D12 D(3,2,4,10) 180.0 estimate D2E/DX2 ! ! D13 D(6,2,4,8) 180.0 estimate D2E/DX2 ! ! D14 D(6,2,4,10) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,6,1) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,6,13) 180.0 estimate D2E/DX2 ! ! D17 D(4,2,6,1) 180.0 estimate D2E/DX2 ! ! D18 D(4,2,6,13) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,7,5) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,7,14) 180.0 estimate D2E/DX2 ! ! D21 D(9,3,7,5) 180.0 estimate D2E/DX2 ! ! D22 D(9,3,7,14) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,9,1) 0.0 estimate D2E/DX2 ! ! D24 D(7,3,9,1) 180.0 estimate D2E/DX2 ! ! D25 D(2,4,8,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,4,8,15) 180.0 estimate D2E/DX2 ! ! D27 D(10,4,8,5) 180.0 estimate D2E/DX2 ! ! D28 D(10,4,8,15) 0.0 estimate D2E/DX2 ! ! D29 D(8,5,7,3) 0.0 estimate D2E/DX2 ! ! D30 D(8,5,7,14) 180.0 estimate D2E/DX2 ! ! D31 D(11,5,7,3) 180.0 estimate D2E/DX2 ! ! D32 D(11,5,7,14) 0.0 estimate D2E/DX2 ! ! D33 D(7,5,8,4) 0.0 estimate D2E/DX2 ! ! D34 D(7,5,8,15) 180.0 estimate D2E/DX2 ! ! D35 D(11,5,8,4) 180.0 estimate D2E/DX2 ! ! D36 D(11,5,8,15) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 87 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.157033 0.000000 3 C 2.138320 1.396751 0.000000 4 C 3.540831 1.391254 2.381106 0.000000 5 C 4.384015 2.703160 2.297610 2.319697 0.000000 6 N 1.344016 1.339006 2.197564 2.529925 4.011826 7 N 3.454516 2.369258 1.334410 2.710028 1.315155 8 N 4.404016 2.331036 2.664084 1.320260 1.321894 9 N 1.346011 2.229480 1.339957 3.518446 3.587292 10 O 4.226407 2.274405 3.508516 1.220559 3.424982 11 O 5.530322 3.923401 3.401481 3.423823 1.220241 12 H 1.020575 3.139874 3.120994 4.503753 5.392221 13 H 2.071331 2.070757 3.142259 2.923211 4.764838 14 H 3.902356 3.213503 1.970216 3.645123 1.960977 15 H 5.298200 3.178763 3.599679 1.951781 1.949671 6 7 8 9 10 6 N 0.000000 7 N 3.459379 0.000000 8 N 3.643446 2.292656 0.000000 9 N 2.223585 2.429597 3.990560 0.000000 10 O 2.981748 3.930136 2.206422 4.503805 0.000000 11 O 5.228635 2.182919 2.206734 4.606923 4.413144 12 H 2.099439 4.408470 5.417705 2.093716 5.079442 13 H 0.970282 4.358952 4.182365 3.155032 2.977164 14 H 4.167754 0.935181 3.137579 2.673562 4.865065 15 H 4.444186 3.125701 0.936016 4.926370 2.401558 11 12 13 14 15 11 O 0.000000 12 H 6.522327 0.000000 13 H 5.983642 2.498777 0.000000 14 H 2.389404 4.761777 5.108869 0.000000 15 H 2.396105 6.303957 4.872407 3.895967 0.000000 Framework group CS[SG(C5H4N4O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893164 1.932615 0.000000 2 6 0 -0.000000 0.898824 0.000000 3 6 0 1.043485 -0.029644 0.000000 4 6 0 -1.298608 0.399618 0.000000 5 6 0 -0.463072 -1.764377 0.000000 6 7 0 0.561500 2.114412 0.000000 7 7 0 0.781046 -1.337993 0.000000 8 7 0 -1.471177 -0.909316 0.000000 9 7 0 2.212608 0.625059 0.000000 10 8 0 -2.260366 1.151140 0.000000 11 8 0 -0.672614 -2.966492 0.000000 12 1 0 2.581631 2.685998 0.000000 13 1 0 0.098730 2.967226 0.000000 14 1 0 1.489216 -1.948778 0.000000 15 1 0 -2.343387 -1.248983 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0833624 1.1657145 0.7474756 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 612.4494228631 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -562.388719811 A.U. after 15 cycles Convg = 0.7815D-08 -V/T = 2.0062 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11175 -19.10694 -14.42775 -14.39670 -14.39037 Alpha occ. eigenvalues -- -14.34481 -10.32649 -10.29840 -10.27513 -10.27294 Alpha occ. eigenvalues -- -10.23233 -1.10610 -1.06316 -1.04731 -0.98942 Alpha occ. eigenvalues -- -0.96255 -0.91013 -0.79857 -0.71788 -0.69229 Alpha occ. eigenvalues -- -0.66331 -0.65374 -0.61000 -0.57365 -0.52892 Alpha occ. eigenvalues -- -0.51650 -0.49108 -0.47724 -0.46180 -0.42367 Alpha occ. eigenvalues -- -0.42146 -0.40866 -0.35469 -0.30660 -0.30393 Alpha occ. eigenvalues -- -0.27886 -0.27610 -0.25174 -0.23003 Alpha virt. eigenvalues -- -0.03775 0.02431 0.03713 0.07308 0.09542 Alpha virt. eigenvalues -- 0.11837 0.13412 0.15828 0.17484 0.20127 Alpha virt. eigenvalues -- 0.25338 0.26228 0.27058 0.28411 0.31408 Alpha virt. eigenvalues -- 0.33704 0.37529 0.38445 0.44224 0.46681 Alpha virt. eigenvalues -- 0.51129 0.52160 0.53255 0.55833 0.56239 Alpha virt. eigenvalues -- 0.57651 0.57667 0.60924 0.60952 0.61651 Alpha virt. eigenvalues -- 0.64757 0.67034 0.68312 0.69270 0.74144 Alpha virt. eigenvalues -- 0.75270 0.75885 0.76937 0.81524 0.81704 Alpha virt. eigenvalues -- 0.82380 0.84375 0.85587 0.87849 0.88861 Alpha virt. eigenvalues -- 0.89238 0.92838 0.93405 0.99130 1.01268 Alpha virt. eigenvalues -- 1.01362 1.03162 1.05181 1.09146 1.11807 Alpha virt. eigenvalues -- 1.13828 1.15972 1.22058 1.24725 1.26798 Alpha virt. eigenvalues -- 1.29202 1.30203 1.36944 1.37837 1.37838 Alpha virt. eigenvalues -- 1.40839 1.42666 1.44623 1.45755 1.47128 Alpha virt. eigenvalues -- 1.52222 1.53626 1.54778 1.64352 1.72899 Alpha virt. eigenvalues -- 1.75967 1.76640 1.79241 1.81707 1.84768 Alpha virt. eigenvalues -- 1.86276 1.88755 1.91765 1.92533 1.95465 Alpha virt. eigenvalues -- 1.95929 1.99909 2.01117 2.05218 2.08959 Alpha virt. eigenvalues -- 2.09309 2.16885 2.18057 2.19822 2.20320 Alpha virt. eigenvalues -- 2.25090 2.25892 2.32908 2.35694 2.39035 Alpha virt. eigenvalues -- 2.42355 2.44196 2.44792 2.49720 2.53739 Alpha virt. eigenvalues -- 2.56939 2.61405 2.62868 2.64519 2.71960 Alpha virt. eigenvalues -- 2.73192 2.73454 2.77199 2.77504 2.90351 Alpha virt. eigenvalues -- 2.93195 2.96804 3.01641 3.04761 3.11064 Alpha virt. eigenvalues -- 3.23234 3.37703 3.64126 3.94323 4.00367 Alpha virt. eigenvalues -- 4.08367 4.11377 4.18428 4.19722 4.29831 Alpha virt. eigenvalues -- 4.45811 4.58934 4.64943 4.82663 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.227288 2 C 0.243311 3 C 0.503312 4 C 0.611846 5 C 0.728796 6 N -0.644383 7 N -0.680705 8 N -0.634478 9 N -0.503464 10 O -0.543670 11 O -0.537241 12 H 0.177486 13 H 0.352881 14 H 0.346813 15 H 0.352208 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.404774 2 C 0.243311 3 C 0.503312 4 C 0.611846 5 C 0.728796 6 N -0.291502 7 N -0.333892 8 N -0.282270 9 N -0.503464 10 O -0.543670 11 O -0.537241 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1408.5232 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2085 Y= 3.5996 Z= 0.0000 Tot= 4.2231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.086519275 RMS 0.025603053 Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02274 0.02335 0.02417 0.02424 0.02450 Eigenvalues --- 0.02468 0.02479 0.02587 0.02677 0.02736 Eigenvalues --- 0.02743 0.02774 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22713 0.23463 0.23523 0.24758 Eigenvalues --- 0.25000 0.25000 0.25000 0.39769 0.44246 Eigenvalues --- 0.45243 0.50152 0.52366 0.53319 0.54773 Eigenvalues --- 0.56463 0.57200 0.58896 0.60497 0.60969 Eigenvalues --- 0.61174 0.62304 0.95136 0.952771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=4.722D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.325D-01. Angle between NR and scaled steps= 9.66 degrees. Angle between quadratic step and forces= 12.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04591923 RMS(Int)= 0.00059491 Iteration 2 RMS(Cart)= 0.00076105 RMS(Int)= 0.00012465 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00012465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53982 0.01722 0.00000 0.02241 0.02239 2.56222 R2 2.54359 -0.01299 0.00000 -0.01668 -0.01670 2.52690 R3 1.92861 0.05087 0.00000 0.07536 0.07536 2.00397 R4 2.63948 0.00230 0.00000 -0.00187 -0.00208 2.63740 R5 2.62909 0.04361 0.00000 0.05936 0.05937 2.68846 R6 2.53035 0.02666 0.00000 0.03382 0.03382 2.56418 R7 2.52167 0.04962 0.00000 0.05900 0.05876 2.58043 R8 2.53215 0.01852 0.00000 0.02205 0.02206 2.55421 R9 2.49493 0.08024 0.00000 0.09614 0.09639 2.59132 R10 2.30652 0.03639 0.00000 0.03074 0.03074 2.33726 R11 2.48528 0.07349 0.00000 0.08730 0.08729 2.57257 R12 2.49802 0.07346 0.00000 0.09067 0.09090 2.58892 R13 2.30592 0.02634 0.00000 0.02222 0.02222 2.32814 R14 1.83357 0.04176 0.00000 0.05453 0.05453 1.88810 R15 1.76724 0.08652 0.00000 0.10248 0.10248 1.86971 R16 1.76881 0.08617 0.00000 0.10232 0.10232 1.87113 A1 1.94609 0.00590 0.00000 0.01157 0.01148 1.95757 A2 2.17552 -0.00520 0.00000 -0.01152 -0.01148 2.16405 A3 2.16157 -0.00070 0.00000 -0.00005 -0.00001 2.16157 A4 2.04745 0.03120 0.00000 0.05327 0.05306 2.10052 A5 1.86522 -0.01625 0.00000 -0.02897 -0.02890 1.83632 A6 2.37052 -0.01495 0.00000 -0.02430 -0.02417 2.34635 A7 2.09997 0.00374 0.00000 -0.00107 -0.00152 2.09845 A8 1.90397 0.01461 0.00000 0.03170 0.03190 1.93587 A9 2.27924 -0.01835 0.00000 -0.03063 -0.03038 2.24886 A10 2.06888 -0.03083 0.00000 -0.06572 -0.06546 2.00342 A11 2.11129 0.02054 0.00000 0.04348 0.04335 2.15464 A12 2.10301 0.01029 0.00000 0.02224 0.02211 2.12512 A13 2.10798 -0.03265 0.00000 -0.05835 -0.05814 2.04984 A14 2.07355 0.02083 0.00000 0.03852 0.03841 2.11196 A15 2.10166 0.01182 0.00000 0.01983 0.01973 2.12139 A16 1.86783 0.00164 0.00000 0.00392 0.00384 1.87168 A17 2.20365 0.00244 0.00000 0.00634 0.00638 2.21003 A18 2.21170 -0.00408 0.00000 -0.01026 -0.01022 2.20148 A19 2.09893 0.00856 0.00000 0.01878 0.01852 2.11745 A20 2.08453 0.00329 0.00000 0.00990 0.01002 2.09456 A21 2.09972 -0.01185 0.00000 -0.02867 -0.02854 2.07118 A22 2.14315 0.01998 0.00000 0.05309 0.05354 2.19669 A23 2.07324 -0.00894 0.00000 -0.02387 -0.02409 2.04915 A24 2.06679 -0.01104 0.00000 -0.02922 -0.02944 2.03735 A25 1.84167 -0.00590 0.00000 -0.01822 -0.01833 1.82334 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.086519 0.002500 NO RMS Force 0.025603 0.001667 NO Maximum Displacement 0.158486 0.010000 NO RMS Displacement 0.045581 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.184042 0.000000 3 C 2.125596 1.395650 0.000000 4 C 3.595614 1.422671 2.445076 0.000000 5 C 4.460795 2.776232 2.377086 2.440973 0.000000 6 N 1.355867 1.356904 2.186989 2.562852 4.098100 7 N 3.467633 2.394074 1.365507 2.802468 1.361346 8 N 4.448933 2.353760 2.703100 1.371265 1.369997 9 N 1.337175 2.263118 1.351631 3.598070 3.666240 10 O 4.314766 2.343851 3.591008 1.236826 3.557213 11 O 5.620702 4.008190 3.501552 3.551271 1.232000 12 H 1.060454 3.202813 3.150661 4.589143 5.508544 13 H 2.110220 2.106752 3.159929 2.949527 4.874999 14 H 3.942262 3.289933 2.048160 3.791813 2.030909 15 H 5.397632 3.253461 3.692917 2.027509 2.019318 6 7 8 9 10 6 N 0.000000 7 N 3.485083 0.000000 8 N 3.686337 2.334405 0.000000 9 N 2.234765 2.450927 4.044648 0.000000 10 O 3.055090 4.038705 2.279378 4.606944 0.000000 11 O 5.327001 2.258103 2.271749 4.703882 4.550998 12 H 2.137898 4.460399 5.501426 2.119498 5.192415 13 H 0.999139 4.412848 4.241046 3.193145 3.034408 14 H 4.234663 0.989409 3.229727 2.715287 5.027875 15 H 4.538822 3.216502 0.990159 5.034661 2.484082 11 12 13 14 15 11 O 0.000000 12 H 6.652180 0.000000 13 H 6.105243 2.545968 0.000000 14 H 2.477800 4.831936 5.206130 0.000000 15 H 2.465517 6.441391 4.976316 4.030638 0.000000 Framework group CS[SG(C5H4N4O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925932 1.937066 0.000000 2 6 0 0.000000 0.907102 0.000000 3 6 0 1.057905 -0.003214 0.000000 4 6 0 -1.345666 0.445392 0.000000 5 6 0 -0.462722 -1.830297 0.000000 6 7 0 0.584128 2.131840 0.000000 7 7 0 0.809545 -1.345945 0.000000 8 7 0 -1.485435 -0.918731 0.000000 9 7 0 2.247188 0.639055 0.000000 10 8 0 -2.325451 1.200216 0.000000 11 8 0 -0.680143 -3.042960 0.000000 12 1 0 2.638947 2.722033 0.000000 13 1 0 0.109432 3.011011 0.000000 14 1 0 1.562026 -1.988365 0.000000 15 1 0 -2.406332 -1.282549 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9752446 1.1267442 0.7174737 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 600.3896979137 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -562.430684575 A.U. after 13 cycles Convg = 0.5123D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025723898 RMS 0.008123768 Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.68D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02272 0.02326 0.02412 0.02424 0.02449 Eigenvalues --- 0.02468 0.02475 0.02592 0.02675 0.02736 Eigenvalues --- 0.02741 0.02775 0.15977 0.16000 0.16000 Eigenvalues --- 0.16012 0.22634 0.23172 0.23657 0.24848 Eigenvalues --- 0.24930 0.25000 0.25119 0.39488 0.44469 Eigenvalues --- 0.45453 0.49976 0.51654 0.53498 0.54726 Eigenvalues --- 0.56152 0.56633 0.58424 0.60400 0.61049 Eigenvalues --- 0.62120 0.62339 0.95183 1.004641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.43985 -0.43985 Cosine: 0.993 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.02043332 RMS(Int)= 0.00041604 Iteration 2 RMS(Cart)= 0.00061874 RMS(Int)= 0.00013312 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56222 0.00325 0.00985 -0.00371 0.00614 2.56835 R2 2.52690 -0.00590 -0.00734 -0.00577 -0.01310 2.51379 R3 2.00397 0.01520 0.03315 0.00126 0.03440 2.03837 R4 2.63740 -0.00591 -0.00092 -0.02140 -0.02252 2.61488 R5 2.68846 0.01186 0.02611 -0.00270 0.02349 2.71195 R6 2.56418 0.01412 0.01488 0.01681 0.03167 2.59585 R7 2.58043 0.01281 0.02585 -0.00416 0.02140 2.60184 R8 2.55421 0.00579 0.00970 0.00011 0.00982 2.56403 R9 2.59132 0.02572 0.04240 0.00608 0.04876 2.64007 R10 2.33726 -0.00657 0.01352 -0.02581 -0.01229 2.32497 R11 2.57257 0.02132 0.03839 0.00022 0.03852 2.61109 R12 2.58892 0.02352 0.03998 0.00567 0.04586 2.63478 R13 2.32814 -0.01030 0.00977 -0.02702 -0.01725 2.31089 R14 1.88810 0.01110 0.02399 -0.00275 0.02124 1.90933 R15 1.86971 0.02062 0.04507 -0.01047 0.03461 1.90432 R16 1.87113 0.02119 0.04500 -0.00891 0.03609 1.90722 A1 1.95757 0.00299 0.00505 0.00904 0.01405 1.97162 A2 2.16405 -0.00389 -0.00505 -0.02004 -0.02507 2.13898 A3 2.16157 0.00090 -0.00000 0.01100 0.01102 2.17259 A4 2.10052 0.01351 0.02334 0.02238 0.04564 2.14616 A5 1.83632 -0.00489 -0.01271 0.00143 -0.01130 1.82502 A6 2.34635 -0.00862 -0.01063 -0.02381 -0.03434 2.31201 A7 2.09845 0.00218 -0.00067 0.00511 0.00398 2.10243 A8 1.93587 0.00585 0.01403 0.00751 0.02173 1.95760 A9 2.24886 -0.00802 -0.01336 -0.01263 -0.02572 2.22315 A10 2.00342 -0.01618 -0.02879 -0.04143 -0.06983 1.93359 A11 2.15464 0.01277 0.01907 0.03897 0.05785 2.21249 A12 2.12512 0.00341 0.00972 0.00246 0.01199 2.13711 A13 2.04984 -0.01390 -0.02557 -0.02447 -0.04996 1.99988 A14 2.11196 0.00903 0.01690 0.01660 0.03345 2.14541 A15 2.12139 0.00487 0.00868 0.00788 0.01651 2.13790 A16 1.87168 -0.00178 0.00169 -0.01137 -0.00975 1.86192 A17 2.21003 0.00292 0.00281 0.01524 0.01808 2.22812 A18 2.20148 -0.00114 -0.00450 -0.00387 -0.00833 2.19315 A19 2.11745 0.00266 0.00815 -0.00052 0.00725 2.12470 A20 2.09456 0.00294 0.00441 0.01851 0.02311 2.11767 A21 2.07118 -0.00560 -0.01256 -0.01799 -0.03036 2.04082 A22 2.19669 0.01174 0.02355 0.03893 0.06292 2.25961 A23 2.04915 -0.00503 -0.01060 -0.01467 -0.02549 2.02366 A24 2.03735 -0.00671 -0.01295 -0.02426 -0.03743 1.99991 A25 1.82334 -0.00217 -0.00806 -0.00661 -0.01472 1.80862 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 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D35 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025724 0.002500 NO RMS Force 0.008124 0.001667 NO Maximum Displacement 0.091708 0.010000 NO RMS Displacement 0.020271 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.192234 0.000000 3 C 2.112095 1.383734 0.000000 4 C 3.611076 1.435100 2.476961 0.000000 5 C 4.486664 2.805168 2.409611 2.524285 0.000000 6 N 1.359114 1.373662 2.181221 2.570699 4.141807 7 N 3.460858 2.396251 1.376833 2.862659 1.381730 8 N 4.432863 2.331171 2.687771 1.397067 1.394266 9 N 1.330242 2.274248 1.356828 3.635680 3.694145 10 O 4.359328 2.384713 3.627681 1.230323 3.624250 11 O 5.643378 4.027729 3.536242 3.618126 1.222871 12 H 1.078660 3.224524 3.159816 4.611597 5.553979 13 H 2.132161 2.127433 3.163161 2.941231 4.924951 14 H 3.954946 3.314975 2.086669 3.870214 2.045957 15 H 5.402694 3.251441 3.696553 2.050433 2.033109 6 7 8 9 10 6 N 0.000000 7 N 3.496142 0.000000 8 N 3.681030 2.335838 0.000000 9 N 2.242224 2.450464 4.036445 0.000000 10 O 3.099109 4.091417 2.304320 4.658812 0.000000 11 O 5.362624 2.289390 2.295913 4.734360 4.598716 12 H 2.142063 4.475074 5.501503 2.134872 5.240901 13 H 1.010376 4.432818 4.238995 3.213508 3.064575 14 H 4.266971 1.007724 3.246632 2.733204 5.098514 15 H 4.553680 3.230285 1.009258 5.045670 2.502177 11 12 13 14 15 11 O 0.000000 12 H 6.695924 0.000000 13 H 6.145032 2.559215 0.000000 14 H 2.506051 4.865575 5.248312 0.000000 15 H 2.473711 6.461731 4.991664 4.054693 0.000000 Framework group CS[SG(C5H4N4O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936018 1.929248 0.000000 2 6 0 0.000000 0.900790 0.000000 3 6 0 -1.057598 0.008486 0.000000 4 6 0 1.373273 0.484095 0.000000 5 6 0 0.454981 -1.867235 0.000000 6 7 0 -0.593300 2.139718 0.000000 7 7 0 -0.825756 -1.348687 0.000000 8 7 0 1.468466 -0.909725 0.000000 9 7 0 -2.259112 0.638839 0.000000 10 8 0 2.364134 1.213401 0.000000 11 8 0 0.685816 -3.068122 0.000000 12 1 0 -2.650239 2.737576 0.000000 13 1 0 -0.107274 3.025516 0.000000 14 1 0 -1.585977 -2.010178 0.000000 15 1 0 2.403968 -1.288459 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9270189 1.1173990 0.7072777 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 596.5183829532 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -562.438245175 A.U. after 16 cycles Convg = 0.4969D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008358266 RMS 0.002119351 Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 1.98D-01 DXMaxT set to 5.95D-01 Eigenvalues --- 0.02271 0.02318 0.02408 0.02423 0.02448 Eigenvalues --- 0.02464 0.02469 0.02597 0.02671 0.02736 Eigenvalues --- 0.02739 0.02775 0.15877 0.16000 0.16002 Eigenvalues --- 0.16053 0.21686 0.22755 0.23724 0.24607 Eigenvalues --- 0.24966 0.25002 0.25418 0.38316 0.43721 Eigenvalues --- 0.45055 0.47944 0.50544 0.53594 0.53776 Eigenvalues --- 0.55324 0.56630 0.58297 0.60440 0.61025 Eigenvalues --- 0.61662 0.62544 0.95252 1.032051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.23298 -0.23501 0.00204 Cosine: 0.991 > 0.840 Length: 1.013 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00573101 RMS(Int)= 0.00003221 Iteration 2 RMS(Cart)= 0.00003748 RMS(Int)= 0.00002241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56835 -0.00060 0.00138 -0.00226 -0.00088 2.56747 R2 2.51379 -0.00064 -0.00302 0.00051 -0.00250 2.51129 R3 2.03837 0.00179 0.00786 -0.00133 0.00653 2.04491 R4 2.61488 -0.00135 -0.00524 -0.00127 -0.00654 2.60834 R5 2.71195 0.00280 0.00535 0.00269 0.00806 2.72001 R6 2.59585 0.00559 0.00731 0.00720 0.01451 2.61035 R7 2.60184 0.00076 0.00487 -0.00270 0.00212 2.60396 R8 2.56403 0.00250 0.00224 0.00345 0.00570 2.56973 R9 2.64007 0.00788 0.01116 0.00845 0.01966 2.65973 R10 2.32497 -0.00836 -0.00293 -0.00883 -0.01176 2.31322 R11 2.61109 0.00546 0.00880 0.00457 0.01334 2.62443 R12 2.63478 0.00545 0.01050 0.00435 0.01487 2.64966 R13 2.31089 -0.00652 -0.00406 -0.00572 -0.00979 2.30111 R14 1.90933 0.00028 0.00484 -0.00305 0.00179 1.91112 R15 1.90432 0.00309 0.00785 0.00041 0.00827 1.91259 R16 1.90722 0.00389 0.00820 0.00180 0.01000 1.91723 A1 1.97162 -0.00038 0.00325 -0.00536 -0.00211 1.96951 A2 2.13898 -0.00028 -0.00582 0.00221 -0.00361 2.13537 A3 2.17259 0.00066 0.00257 0.00315 0.00572 2.17831 A4 2.14616 0.00230 0.01053 -0.00051 0.01003 2.15619 A5 1.82502 -0.00056 -0.00257 0.00168 -0.00090 1.82411 A6 2.31201 -0.00174 -0.00795 -0.00118 -0.00913 2.30288 A7 2.10243 0.00170 0.00093 0.00466 0.00552 2.10795 A8 1.95760 -0.00053 0.00500 -0.00630 -0.00127 1.95633 A9 2.22315 -0.00116 -0.00593 0.00164 -0.00425 2.21890 A10 1.93359 -0.00264 -0.01614 0.00119 -0.01487 1.91872 A11 2.21249 0.00267 0.01339 0.00212 0.01547 2.22796 A12 2.13711 -0.00003 0.00275 -0.00332 -0.00061 2.13650 A13 1.99988 -0.00167 -0.01152 0.00421 -0.00732 1.99255 A14 2.14541 0.00133 0.00771 -0.00130 0.00642 2.15183 A15 2.13790 0.00034 0.00381 -0.00290 0.00091 2.13880 A16 1.86192 0.00003 -0.00228 0.00205 -0.00024 1.86168 A17 2.22812 0.00044 0.00420 -0.00014 0.00406 2.23218 A18 2.19315 -0.00047 -0.00192 -0.00191 -0.00382 2.18933 A19 2.12470 -0.00008 0.00165 -0.00349 -0.00192 2.12278 A20 2.11767 0.00003 0.00536 -0.00372 0.00168 2.11935 A21 2.04082 0.00004 -0.00701 0.00721 0.00023 2.04105 A22 2.25961 0.00038 0.01455 -0.00606 0.00856 2.26817 A23 2.02366 0.00010 -0.00589 0.00419 -0.00173 2.02193 A24 1.99991 -0.00049 -0.00866 0.00187 -0.00682 1.99309 A25 1.80862 0.00144 -0.00339 0.00792 0.00453 1.81314 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008358 0.002500 NO RMS Force 0.002119 0.001667 NO Maximum Displacement 0.024579 0.010000 NO RMS Displacement 0.005715 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.197848 0.000000 3 C 2.117203 1.380274 0.000000 4 C 3.618971 1.439367 2.484425 0.000000 5 C 4.499096 2.812488 2.415471 2.545917 0.000000 6 N 1.358648 1.381339 2.183784 2.576405 4.156283 7 N 3.465352 2.397990 1.377956 2.880699 1.388790 8 N 4.439384 2.331133 2.687437 1.407469 1.402137 9 N 1.328919 2.272886 1.359843 3.642791 3.702114 10 O 4.370277 2.392244 3.632343 1.224101 3.637319 11 O 5.652069 4.029792 3.539516 3.633254 1.217693 12 H 1.082118 3.233124 3.169266 4.620657 5.570071 13 H 2.134615 2.133288 3.165345 2.940209 4.938234 14 H 3.959328 3.320080 2.092264 3.892691 2.055937 15 H 5.415189 3.257869 3.701432 2.062866 2.039943 6 7 8 9 10 6 N 0.000000 7 N 3.502661 0.000000 8 N 3.688529 2.342865 0.000000 9 N 2.239168 2.451587 4.038988 0.000000 10 O 3.111002 4.102913 2.307891 4.664913 0.000000 11 O 5.372086 2.295206 2.299074 4.740714 4.605306 12 H 2.142476 4.483410 5.511084 2.139801 5.253247 13 H 1.011323 4.439195 4.244037 3.212517 3.072790 14 H 4.274665 1.012099 3.259145 2.735523 5.114467 15 H 4.567613 3.240740 1.014552 5.053523 2.508818 11 12 13 14 15 11 O 0.000000 12 H 6.708617 0.000000 13 H 6.152931 2.561437 0.000000 14 H 2.518418 4.873287 5.256510 0.000000 15 H 2.475081 6.477184 5.003019 4.070249 0.000000 Framework group CS[SG(C5H4N4O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938797 1.933498 -0.000000 2 6 0 -0.000000 0.898316 -0.000000 3 6 0 -1.055780 0.009225 -0.000000 4 6 0 1.381102 0.492935 0.000000 5 6 0 0.452393 -1.877549 0.000000 6 7 0 -0.596584 2.144184 -0.000000 7 7 0 -0.832512 -1.350523 0.000000 8 7 0 1.468908 -0.911792 0.000000 9 7 0 -2.258571 0.643626 -0.000000 10 8 0 2.371555 1.212258 0.000000 11 8 0 0.684504 -3.072915 0.000000 12 1 0 -2.652552 2.746845 -0.000000 13 1 0 -0.106695 3.028934 -0.000000 14 1 0 -1.599193 -2.011239 0.000000 15 1 0 2.407774 -1.296299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9181887 1.1134154 0.7044920 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 595.4729560857 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -562.438709373 A.U. after 12 cycles Convg = 0.4846D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002210090 RMS 0.000486029 Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 5.12D-02 DXMaxT set to 5.95D-01 Eigenvalues --- 0.02272 0.02316 0.02408 0.02423 0.02448 Eigenvalues --- 0.02462 0.02468 0.02597 0.02671 0.02736 Eigenvalues --- 0.02739 0.02775 0.15761 0.16000 0.16017 Eigenvalues --- 0.16110 0.20210 0.23311 0.23852 0.24494 Eigenvalues --- 0.24991 0.25124 0.25425 0.38048 0.43173 Eigenvalues --- 0.44791 0.46657 0.50389 0.53249 0.53609 Eigenvalues --- 0.56548 0.56683 0.58070 0.60414 0.61052 Eigenvalues --- 0.61539 0.64023 0.95203 0.985441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.07404 -0.03526 -0.05512 0.01635 Cosine: 0.993 > 0.500 Length: 1.024 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00176064 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56747 -0.00027 -0.00019 -0.00038 -0.00057 2.56691 R2 2.51129 -0.00031 -0.00042 -0.00052 -0.00094 2.51035 R3 2.04491 -0.00066 0.00059 -0.00140 -0.00082 2.04409 R4 2.60834 0.00037 -0.00132 0.00154 0.00022 2.60856 R5 2.72001 -0.00020 0.00054 -0.00014 0.00040 2.72041 R6 2.61035 0.00000 0.00175 -0.00048 0.00127 2.61162 R7 2.60396 -0.00119 0.00003 -0.00206 -0.00203 2.60193 R8 2.56973 0.00009 0.00044 0.00023 0.00067 2.57040 R9 2.65973 0.00221 0.00177 0.00405 0.00582 2.66555 R10 2.31322 -0.00214 -0.00185 -0.00135 -0.00320 2.31002 R11 2.62443 0.00064 0.00105 0.00126 0.00231 2.62674 R12 2.64966 0.00024 0.00139 0.00063 0.00202 2.65168 R13 2.30111 -0.00092 -0.00176 0.00003 -0.00172 2.29938 R14 1.91112 -0.00063 0.00006 -0.00098 -0.00092 1.91021 R15 1.91259 -0.00089 0.00028 -0.00087 -0.00059 1.91200 R16 1.91723 -0.00075 0.00047 -0.00069 -0.00022 1.91700 A1 1.96951 0.00090 0.00020 0.00362 0.00383 1.97334 A2 2.13537 -0.00031 -0.00105 -0.00031 -0.00136 2.13401 A3 2.17831 -0.00059 0.00085 -0.00331 -0.00247 2.17584 A4 2.15619 0.00020 0.00165 -0.00014 0.00151 2.15770 A5 1.82411 -0.00005 -0.00003 -0.00006 -0.00010 1.82401 A6 2.30288 -0.00014 -0.00161 0.00021 -0.00141 2.30147 A7 2.10795 0.00046 0.00059 0.00086 0.00145 2.10940 A8 1.95633 0.00021 0.00023 0.00125 0.00147 1.95781 A9 2.21890 -0.00067 -0.00082 -0.00211 -0.00293 2.21597 A10 1.91872 -0.00044 -0.00274 0.00007 -0.00267 1.91605 A11 2.22796 0.00039 0.00268 0.00006 0.00273 2.23069 A12 2.13650 0.00005 0.00006 -0.00012 -0.00006 2.13644 A13 1.99255 -0.00008 -0.00153 0.00065 -0.00089 1.99167 A14 2.15183 -0.00016 0.00114 -0.00130 -0.00016 2.15167 A15 2.13880 0.00024 0.00038 0.00065 0.00104 2.13985 A16 1.86168 -0.00043 -0.00046 -0.00184 -0.00229 1.85939 A17 2.23218 0.00037 0.00090 0.00167 0.00257 2.23474 A18 2.18933 0.00005 -0.00044 0.00017 -0.00027 2.18906 A19 2.12278 0.00012 -0.00016 0.00001 -0.00016 2.12262 A20 2.11935 -0.00033 0.00086 -0.00238 -0.00152 2.11783 A21 2.04105 0.00021 -0.00069 0.00237 0.00168 2.04273 A22 2.26817 -0.00025 0.00220 -0.00144 0.00075 2.26892 A23 2.02193 0.00020 -0.00072 0.00106 0.00034 2.02227 A24 1.99309 0.00005 -0.00148 0.00038 -0.00109 1.99200 A25 1.81314 -0.00063 0.00006 -0.00297 -0.00291 1.81024 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002210 0.002500 YES RMS Force 0.000486 0.001667 YES Maximum Displacement 0.007608 0.010000 YES RMS Displacement 0.001761 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3586 -DE/DX = -0.0003 ! ! R2 R(1,9) 1.3289 -DE/DX = -0.0003 ! ! R3 R(1,12) 1.0821 -DE/DX = -0.0007 ! ! R4 R(2,3) 1.3803 -DE/DX = 0.0004 ! ! R5 R(2,4) 1.4394 -DE/DX = -0.0002 ! ! R6 R(2,6) 1.3813 -DE/DX = 0.0 ! ! R7 R(3,7) 1.378 -DE/DX = -0.0012 ! ! R8 R(3,9) 1.3598 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.4075 -DE/DX = 0.0022 ! ! R10 R(4,10) 1.2241 -DE/DX = -0.0021 ! ! R11 R(5,7) 1.3888 -DE/DX = 0.0006 ! ! R12 R(5,8) 1.4021 -DE/DX = 0.0002 ! ! R13 R(5,11) 1.2177 -DE/DX = -0.0009 ! ! R14 R(6,13) 1.0113 -DE/DX = -0.0006 ! ! R15 R(7,14) 1.0121 -DE/DX = -0.0009 ! ! R16 R(8,15) 1.0146 -DE/DX = -0.0007 ! ! A1 A(6,1,9) 112.8444 -DE/DX = 0.0009 ! ! A2 A(6,1,12) 122.3478 -DE/DX = -0.0003 ! ! A3 A(9,1,12) 124.8078 -DE/DX = -0.0006 ! ! A4 A(3,2,4) 123.5406 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 104.5139 -DE/DX = -0.0001 ! ! A6 A(4,2,6) 131.9455 -DE/DX = -0.0001 ! ! A7 A(2,3,7) 120.7767 -DE/DX = 0.0005 ! ! A8 A(2,3,9) 112.0896 -DE/DX = 0.0002 ! ! A9 A(7,3,9) 127.1337 -DE/DX = -0.0007 ! ! A10 A(2,4,8) 109.9348 -DE/DX = -0.0004 ! ! A11 A(2,4,10) 127.6527 -DE/DX = 0.0004 ! ! A12 A(8,4,10) 122.4125 -DE/DX = 0.0001 ! ! A13 A(7,5,8) 114.165 -DE/DX = -0.0001 ! ! A14 A(7,5,11) 123.2906 -DE/DX = -0.0002 ! ! A15 A(8,5,11) 122.5445 -DE/DX = 0.0002 ! ! A16 A(1,6,2) 106.6666 -DE/DX = -0.0004 ! ! A17 A(1,6,13) 127.8943 -DE/DX = 0.0004 ! ! A18 A(2,6,13) 125.4391 -DE/DX = 0.0001 ! ! A19 A(3,7,5) 121.6265 -DE/DX = 0.0001 ! ! A20 A(3,7,14) 121.4297 -DE/DX = -0.0003 ! ! A21 A(5,7,14) 116.9438 -DE/DX = 0.0002 ! ! A22 A(4,8,5) 129.9564 -DE/DX = -0.0003 ! ! A23 A(4,8,15) 115.848 -DE/DX = 0.0002 ! ! A24 A(5,8,15) 114.1956 -DE/DX = 0.0 ! ! A25 A(1,9,3) 103.8854 -DE/DX = -0.0006 ! ! D1 D(9,1,6,2) 0.0 -DE/DX = 0.0 ! ! D2 D(9,1,6,13) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,6,2) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,6,13) 0.0 -DE/DX = 0.0 ! ! D5 D(6,1,9,3) 0.0 -DE/DX = 0.0 ! ! D6 D(12,1,9,3) 180.0 -DE/DX = 0.0 ! ! D7 D(4,2,3,7) 0.0 -DE/DX = 0.0 ! ! D8 D(4,2,3,9) 180.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,7) 180.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,4,8) 0.0 -DE/DX = 0.0 ! ! D12 D(3,2,4,10) 180.0 -DE/DX = 0.0 ! ! D13 D(6,2,4,8) 180.0 -DE/DX = 0.0 ! ! D14 D(6,2,4,10) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,6,1) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,6,13) 180.0 -DE/DX = 0.0 ! ! D17 D(4,2,6,1) 180.0 -DE/DX = 0.0 ! ! D18 D(4,2,6,13) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,7,5) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,7,14) 180.0 -DE/DX = 0.0 ! ! D21 D(9,3,7,5) 180.0 -DE/DX = 0.0 ! ! D22 D(9,3,7,14) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,9,1) 0.0 -DE/DX = 0.0 ! ! D24 D(7,3,9,1) 180.0 -DE/DX = 0.0 ! ! D25 D(2,4,8,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,4,8,15) 180.0 -DE/DX = 0.0 ! ! D27 D(10,4,8,5) 180.0 -DE/DX = 0.0 ! ! D28 D(10,4,8,15) 0.0 -DE/DX = 0.0 ! ! D29 D(8,5,7,3) 0.0 -DE/DX = 0.0 ! ! D30 D(8,5,7,14) 180.0 -DE/DX = 0.0 ! ! D31 D(11,5,7,3) 180.0 -DE/DX = 0.0 ! ! D32 D(11,5,7,14) 0.0 -DE/DX = 0.0 ! ! D33 D(7,5,8,4) 0.0 -DE/DX = 0.0 ! ! D34 D(7,5,8,15) 180.0 -DE/DX = 0.0 ! ! D35 D(11,5,8,4) 180.0 -DE/DX = 0.0 ! ! D36 D(11,5,8,15) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.197848 0.000000 3 C 2.117203 1.380274 0.000000 4 C 3.618971 1.439367 2.484425 0.000000 5 C 4.499096 2.812488 2.415471 2.545917 0.000000 6 N 1.358648 1.381339 2.183784 2.576405 4.156283 7 N 3.465352 2.397990 1.377956 2.880699 1.388790 8 N 4.439384 2.331133 2.687437 1.407469 1.402137 9 N 1.328919 2.272886 1.359843 3.642791 3.702114 10 O 4.370277 2.392244 3.632343 1.224101 3.637319 11 O 5.652069 4.029792 3.539516 3.633254 1.217693 12 H 1.082118 3.233124 3.169266 4.620657 5.570071 13 H 2.134615 2.133288 3.165345 2.940209 4.938234 14 H 3.959328 3.320080 2.092264 3.892691 2.055937 15 H 5.415189 3.257869 3.701432 2.062866 2.039943 6 7 8 9 10 6 N 0.000000 7 N 3.502661 0.000000 8 N 3.688529 2.342865 0.000000 9 N 2.239168 2.451587 4.038988 0.000000 10 O 3.111002 4.102913 2.307891 4.664913 0.000000 11 O 5.372086 2.295206 2.299074 4.740714 4.605306 12 H 2.142476 4.483410 5.511084 2.139801 5.253247 13 H 1.011323 4.439195 4.244037 3.212517 3.072790 14 H 4.274665 1.012099 3.259145 2.735523 5.114467 15 H 4.567613 3.240740 1.014552 5.053523 2.508818 11 12 13 14 15 11 O 0.000000 12 H 6.708617 0.000000 13 H 6.152931 2.561437 0.000000 14 H 2.518418 4.873287 5.256510 0.000000 15 H 2.475081 6.477184 5.003019 4.070249 0.000000 Framework group CS[SG(C5H4N4O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938797 1.933498 -0.000000 2 6 0 -0.000000 0.898316 -0.000000 3 6 0 -1.055780 0.009225 -0.000000 4 6 0 1.381102 0.492935 0.000000 5 6 0 0.452393 -1.877549 0.000000 6 7 0 -0.596584 2.144184 -0.000000 7 7 0 -0.832512 -1.350523 0.000000 8 7 0 1.468908 -0.911792 0.000000 9 7 0 -2.258571 0.643626 -0.000000 10 8 0 2.371555 1.212258 0.000000 11 8 0 0.684504 -3.072915 0.000000 12 1 0 -2.652552 2.746845 -0.000000 13 1 0 -0.106695 3.028934 -0.000000 14 1 0 -1.599193 -2.011239 0.000000 15 1 0 2.407774 -1.296299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9181887 1.1134154 0.7044920 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13247 -19.12792 -14.42559 -14.40050 -14.39076 Alpha occ. eigenvalues -- -14.34902 -10.34082 -10.31690 -10.28243 -10.27905 Alpha occ. eigenvalues -- -10.23996 -1.07697 -1.05291 -1.04302 -0.97353 Alpha occ. eigenvalues -- -0.93057 -0.90002 -0.78929 -0.68789 -0.67432 Alpha occ. eigenvalues -- -0.64546 -0.63077 -0.57748 -0.53848 -0.50327 Alpha occ. eigenvalues -- -0.49356 -0.48167 -0.46450 -0.44719 -0.43623 Alpha occ. eigenvalues -- -0.42503 -0.41005 -0.35118 -0.31483 -0.29878 Alpha occ. eigenvalues -- -0.29477 -0.28588 -0.26647 -0.23412 Alpha virt. eigenvalues -- -0.04038 0.01808 0.02708 0.06039 0.07752 Alpha virt. eigenvalues -- 0.10301 0.11688 0.14109 0.17219 0.18322 Alpha virt. eigenvalues -- 0.21566 0.23926 0.25120 0.26616 0.30842 Alpha virt. eigenvalues -- 0.32990 0.34254 0.37625 0.40849 0.47453 Alpha virt. eigenvalues -- 0.47795 0.52127 0.52390 0.53018 0.54735 Alpha virt. eigenvalues -- 0.57511 0.58286 0.59701 0.61190 0.61884 Alpha virt. eigenvalues -- 0.63846 0.65383 0.66853 0.67143 0.74142 Alpha virt. eigenvalues -- 0.74281 0.74711 0.76212 0.79125 0.81153 Alpha virt. eigenvalues -- 0.81245 0.82096 0.82931 0.84264 0.87409 Alpha virt. eigenvalues -- 0.88485 0.89894 0.91496 0.97666 0.99986 Alpha virt. eigenvalues -- 1.01929 1.02949 1.03490 1.07660 1.10533 Alpha virt. eigenvalues -- 1.12696 1.16881 1.20083 1.24214 1.29293 Alpha virt. eigenvalues -- 1.29458 1.30442 1.36957 1.37635 1.37741 Alpha virt. eigenvalues -- 1.40365 1.41924 1.42113 1.43083 1.47042 Alpha virt. eigenvalues -- 1.47545 1.53867 1.55375 1.63370 1.70127 Alpha virt. eigenvalues -- 1.73361 1.74170 1.78029 1.79260 1.80795 Alpha virt. eigenvalues -- 1.83109 1.83937 1.85135 1.86456 1.91738 Alpha virt. eigenvalues -- 1.94354 1.95083 1.96783 2.00219 2.05941 Alpha virt. eigenvalues -- 2.07570 2.09074 2.15901 2.16281 2.20172 Alpha virt. eigenvalues -- 2.20184 2.20590 2.23368 2.31089 2.31558 Alpha virt. eigenvalues -- 2.32931 2.40715 2.41606 2.46153 2.52389 Alpha virt. eigenvalues -- 2.54933 2.56600 2.61329 2.61823 2.65231 Alpha virt. eigenvalues -- 2.68371 2.70432 2.71109 2.75317 2.86444 Alpha virt. eigenvalues -- 2.88796 2.92781 2.96537 2.98391 3.01622 Alpha virt. eigenvalues -- 3.11823 3.28535 3.43872 3.91193 3.96536 Alpha virt. eigenvalues -- 3.96869 4.05242 4.15244 4.17215 4.25684 Alpha virt. eigenvalues -- 4.32302 4.53788 4.60404 4.79528 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.238021 2 C 0.229416 3 C 0.494172 4 C 0.622219 5 C 0.769231 6 N -0.650243 7 N -0.746976 8 N -0.709253 9 N -0.488855 10 O -0.514187 11 O -0.502711 12 H 0.180554 13 H 0.360194 14 H 0.358605 15 H 0.359814 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.418575 2 C 0.229416 3 C 0.494172 4 C 0.622219 5 C 0.769231 6 N -0.290049 7 N -0.388371 8 N -0.349439 9 N -0.488855 10 O -0.514187 11 O -0.502711 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1485.8462 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2182 Y= 3.4946 Z= 0.0000 Tot= 4.1391 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H4N4O2\MILO\23-Oct-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\xanthine_149179\\0,1\C,0.0970396919, 2.7364086982,0.\C,-0.6131936705,0.6564797383,0.\C,0.7652556329,0.72742 00015,0.\C,-1.3457734527,-0.5825131024,0.\C,0.9510173677,-1.680897045, 0.\N,-1.027649743,1.9741762594,0.\N,1.5302621775,-0.4186720298,0.\N,-0 .4510694846,-1.6690091253,0.\N,1.2111978726,2.0120634004,0.\O,-2.56059 78258,-0.7329266209,0.\O,1.5973535169,-2.7128976056,0.\H,0.0634505881, 3.8180047675,0.\H,-1.9895890565,2.2863424027,0.\H,2.5415511053,-0.3781 769112,0.\H,-0.8747173389,-2.5908757242,0.\\Version=IA64L-G03RevC.02\S tate=1-A'\HF=-562.4387094\RMSD=4.846e-09\RMSF=9.758e-04\Dipole=-0.3007 355,1.6004488,0.\PG=CS [SG(C5H4N4O2)]\\@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 2 minutes 55.2 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 23 00:17:41 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29995.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 30572. 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 23-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------- xanthine_149179 --------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.0970396919,2.7364086982,0. C,0,-0.6131936705,0.6564797383,0. C,0,0.7652556329,0.7274200015,0. C,0,-1.3457734527,-0.5825131024,0. C,0,0.9510173677,-1.680897045,0. N,0,-1.027649743,1.9741762594,0. N,0,1.5302621775,-0.4186720298,0. N,0,-0.4510694846,-1.6690091253,0. N,0,1.2111978726,2.0120634004,0. O,0,-2.5605978258,-0.7329266209,0. O,0,1.5973535169,-2.7128976056,0. H,0,0.0634505881,3.8180047675,0. H,0,-1.9895890565,2.2863424027,0. H,0,2.5415511053,-0.3781769112,0. H,0,-0.8747173389,-2.5908757242,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.197848 0.000000 3 C 2.117203 1.380274 0.000000 4 C 3.618971 1.439367 2.484425 0.000000 5 C 4.499096 2.812488 2.415471 2.545917 0.000000 6 N 1.358648 1.381339 2.183784 2.576405 4.156283 7 N 3.465352 2.397990 1.377956 2.880699 1.388790 8 N 4.439384 2.331133 2.687437 1.407469 1.402137 9 N 1.328919 2.272886 1.359843 3.642791 3.702114 10 O 4.370277 2.392244 3.632343 1.224101 3.637319 11 O 5.652069 4.029792 3.539516 3.633254 1.217693 12 H 1.082118 3.233124 3.169266 4.620657 5.570071 13 H 2.134615 2.133288 3.165345 2.940209 4.938234 14 H 3.959328 3.320080 2.092264 3.892691 2.055937 15 H 5.415189 3.257869 3.701432 2.062866 2.039943 6 7 8 9 10 6 N 0.000000 7 N 3.502661 0.000000 8 N 3.688529 2.342865 0.000000 9 N 2.239168 2.451587 4.038988 0.000000 10 O 3.111002 4.102913 2.307891 4.664913 0.000000 11 O 5.372086 2.295206 2.299074 4.740714 4.605306 12 H 2.142476 4.483410 5.511084 2.139801 5.253247 13 H 1.011323 4.439195 4.244037 3.212517 3.072790 14 H 4.274665 1.012099 3.259145 2.735523 5.114467 15 H 4.567613 3.240740 1.014552 5.053523 2.508818 11 12 13 14 15 11 O 0.000000 12 H 6.708617 0.000000 13 H 6.152931 2.561437 0.000000 14 H 2.518418 4.873287 5.256510 0.000000 15 H 2.475081 6.477184 5.003019 4.070249 0.000000 Framework group CS[SG(C5H4N4O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938797 1.933498 -0.000000 2 6 0 -0.000000 0.898316 -0.000000 3 6 0 -1.055780 0.009225 -0.000000 4 6 0 1.381102 0.492935 0.000000 5 6 0 0.452393 -1.877549 0.000000 6 7 0 -0.596584 2.144184 -0.000000 7 7 0 -0.832512 -1.350523 0.000000 8 7 0 1.468908 -0.911792 0.000000 9 7 0 -2.258571 0.643626 -0.000000 10 8 0 2.371555 1.212258 0.000000 11 8 0 0.684504 -3.072915 0.000000 12 1 0 -2.652552 2.746845 -0.000000 13 1 0 -0.106695 3.028934 -0.000000 14 1 0 -1.599193 -2.011239 0.000000 15 1 0 2.407774 -1.296299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9181887 1.1134154 0.7044920 119 basis functions, 189 primitive gaussians, 119 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 595.4729560857 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") 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') SCF Done: E(RPBE+HF-PBE) = -558.746410834 A.U. after 13 cycles Convg = 0.3506D-08 -V/T = 2.0076 S**2 = 0.0000 NROrb= 119 NOA= 39 NOB= 39 NVA= 80 NVB= 80 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 = 86.0890 Anisotropy = 84.6589 XX= 42.0600 YX= 8.8401 ZX= 0.0000 XY= 31.4516 YY= 73.6788 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 142.5283 Eigenvalues: 32.2609 83.4778 142.5283 2 C Isotropic = 108.9758 Anisotropy = 79.8399 XX= 87.4320 YX= 8.6772 ZX= -0.0000 XY= 7.0427 YY= 77.2931 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 162.2024 Eigenvalues: 73.0095 91.7155 162.2024 3 C Isotropic = 77.3485 Anisotropy = 96.0133 XX= 60.1532 YX= 25.6006 ZX= 0.0000 XY= -2.7782 YY= 30.5350 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 141.3574 Eigenvalues: 26.6485 64.0397 141.3574 4 C Isotropic = 70.6441 Anisotropy = 83.0877 XX= 71.4437 YX= 48.3931 ZX= -0.0000 XY= 54.5523 YY= 14.4526 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 126.0359 Eigenvalues: -15.8858 101.7822 126.0359 5 C Isotropic = 77.0234 Anisotropy = 63.4571 XX= -0.5105 YX= -29.1878 ZX= -0.0000 XY= -23.1061 YY= 112.2525 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 119.3281 Eigenvalues: -6.2783 118.0203 119.3281 6 N Isotropic = 138.4768 Anisotropy = 106.7788 XX= 151.5837 YX= -17.4253 ZX= -0.0000 XY= -12.9112 YY= 54.1840 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 209.6626 Eigenvalues: 51.8765 153.8912 209.6626 7 N Isotropic = 166.5448 Anisotropy = 42.8811 XX= 173.2888 YX= -28.7302 ZX= 0.0000 XY= -36.1789 YY= 131.2135 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 195.1322 Eigenvalues: 113.5745 190.9277 195.1322 8 N Isotropic = 132.0365 Anisotropy = 48.6390 XX= 77.7122 YX= 22.2348 ZX= -0.0000 XY= 9.7522 YY= 153.9348 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 164.4625 Eigenvalues: 74.4924 157.1546 164.4625 9 N Isotropic = 40.2358 Anisotropy = 314.5932 XX= -21.9101 YX= 56.3957 ZX= -0.0000 XY= 67.6438 YY= -107.3471 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 249.9646 Eigenvalues: -139.9368 10.6796 249.9646 10 O Isotropic = -30.5743 Anisotropy = 593.6906 XX= -232.9144 YX= -94.0195 ZX= 0.0000 XY= -125.0496 YY= -224.0280 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 365.2194 Eigenvalues: -338.0958 -118.8466 365.2194 11 O Isotropic = 29.6468 Anisotropy = 430.6624 XX= -73.3628 YX= 1.2686 ZX= 0.0000 XY= 23.2954 YY= -154.4518 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 316.7551 Eigenvalues: -156.2712 -71.5434 316.7551 12 H Isotropic = 24.6728 Anisotropy = 6.3845 XX= 26.8966 YX= -1.8075 ZX= -0.0000 XY= -3.2696 YY= 25.7586 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.3632 Eigenvalues: 21.3632 23.7261 28.9291 13 H Isotropic = 23.7901 Anisotropy = 11.2979 XX= 24.9269 YX= 4.0478 ZX= -0.0000 XY= 3.7705 YY= 28.9325 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 17.5109 Eigenvalues: 17.5109 22.5374 31.3220 14 H Isotropic = 25.9319 Anisotropy = 12.4275 XX= 30.4795 YX= 5.9831 ZX= 0.0000 XY= 4.0057 YY= 27.5427 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 19.7734 Eigenvalues: 19.7734 23.8053 34.2169 15 H Isotropic = 26.0124 Anisotropy = 9.6859 XX= 30.7598 YX= -3.0926 ZX= -0.0000 XY= -3.8108 YY= 25.5017 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.7758 Eigenvalues: 21.7758 23.7918 32.4697 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.10490 -19.09760 -14.41967 -14.38864 -14.37842 Alpha occ. eigenvalues -- -14.33853 -10.33266 -10.31058 -10.27538 -10.27448 Alpha occ. eigenvalues -- -10.23792 -1.12096 -1.10313 -1.09250 -1.01136 Alpha occ. eigenvalues -- -0.96344 -0.93844 -0.82100 -0.71449 -0.70047 Alpha occ. eigenvalues -- -0.67172 -0.65309 -0.60177 -0.56052 -0.52544 Alpha occ. eigenvalues -- -0.51828 -0.49783 -0.48185 -0.46822 -0.44135 Alpha occ. eigenvalues -- -0.42983 -0.42976 -0.36533 -0.31574 -0.30947 Alpha occ. eigenvalues -- -0.30154 -0.28989 -0.27296 -0.24216 Alpha virt. eigenvalues -- -0.02982 0.03313 0.04326 0.09778 0.11443 Alpha virt. eigenvalues -- 0.13689 0.15275 0.15632 0.19184 0.20774 Alpha virt. eigenvalues -- 0.23515 0.26414 0.28636 0.32980 0.36376 Alpha virt. eigenvalues -- 0.37234 0.42316 0.45811 0.53927 0.54955 Alpha virt. eigenvalues -- 0.66186 0.68890 0.70332 0.71364 0.72446 Alpha virt. eigenvalues -- 0.74894 0.76191 0.78521 0.80686 0.81288 Alpha virt. eigenvalues -- 0.84290 0.86619 0.88013 0.90703 0.97996 Alpha virt. eigenvalues -- 1.05345 1.10866 1.12156 1.12447 1.12791 Alpha virt. eigenvalues -- 1.14943 1.16779 1.18761 1.24997 1.25597 Alpha virt. eigenvalues -- 1.34876 1.36818 1.39598 1.42859 1.50694 Alpha virt. eigenvalues -- 1.57770 1.57886 1.59641 1.60685 1.63616 Alpha virt. eigenvalues -- 1.64988 1.66362 1.74020 1.78975 1.84569 Alpha virt. eigenvalues -- 2.00540 2.01166 2.03430 2.06186 2.12447 Alpha virt. eigenvalues -- 2.14534 2.24240 2.43693 2.48271 2.54627 Alpha virt. eigenvalues -- 2.61011 2.63609 2.67228 2.70111 2.78329 Alpha virt. eigenvalues -- 2.82034 2.89530 3.14626 3.45100 3.58162 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.388315 2 C 0.239231 3 C 0.574741 4 C 0.726698 5 C 0.921441 6 N -0.745325 7 N -0.810770 8 N -0.762737 9 N -0.575471 10 O -0.512326 11 O -0.506316 12 H 0.198771 13 H 0.282381 14 H 0.288246 15 H 0.293120 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.587086 2 C 0.239231 3 C 0.574741 4 C 0.726698 5 C 0.921441 6 N -0.462944 7 N -0.522524 8 N -0.469617 9 N -0.575471 10 O -0.512326 11 O -0.506316 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1486.3266 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8330 Y= 3.4762 Z= -0.0000 Tot= 3.9299 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H4N4O2\MILO\23-Oct-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\xanthine_149179\\0,1\ C,0,0.0970396919,2.7364086982,0.\C,0,-0.6131936705,0.6564797383,0.\C,0 ,0.7652556329,0.7274200015,0.\C,0,-1.3457734527,-0.5825131024,0.\C,0,0 .9510173677,-1.680897045,0.\N,0,-1.027649743,1.9741762594,0.\N,0,1.530 2621775,-0.4186720298,0.\N,0,-0.4510694846,-1.6690091253,0.\N,0,1.2111 978726,2.0120634004,0.\O,0,-2.5605978258,-0.7329266209,0.\O,0,1.597353 5169,-2.7128976056,0.\H,0,0.0634505881,3.8180047675,0.\H,0,-1.98958905 65,2.2863424027,0.\H,0,2.5415511053,-0.3781769112,0.\H,0,-0.8747173389 ,-2.5908757242,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-558.7464108 \RMSD=3.506e-09\Dipole=-0.4065377,1.4917368,0.\PG=CS [SG(C5H4N4O2)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 25.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 23 00:18:08 2006.