Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-14395.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 14396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-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) --------------------------------- ------------------- hypoxanthine_149159 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.0533 2.2573 0.31 C 0.7889 -2.0261 -0.3054 C -0.6401 0.2319 0.0707 C 0.753 0.2603 -0.0397 C -1.2619 -1.0071 -0.0406 N -1.049 1.4887 0.2767 N 1.4288 -0.875 -0.2549 N 1.1676 1.5268 0.1122 N -0.5041 -2.0728 -0.2042 O -2.4762 -1.1215 0.0138 H 0.0482 3.2661 0.4669 H 1.3001 -2.867 -0.4213 H -1.9652 1.7883 0.3867 H 2.3566 -0.8498 -0.3711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3442 estimate D2E/DX2 ! ! R2 R(1,8) 1.347 estimate D2E/DX2 ! ! R3 R(1,11) 1.0209 estimate D2E/DX2 ! ! R4 R(2,7) 1.318 estimate D2E/DX2 ! ! R5 R(2,9) 1.2978 estimate D2E/DX2 ! ! R6 R(2,12) 0.9909 estimate D2E/DX2 ! ! R7 R(3,4) 1.3978 estimate D2E/DX2 ! ! R8 R(3,5) 1.3907 estimate D2E/DX2 ! ! R9 R(3,6) 1.3376 estimate D2E/DX2 ! ! R10 R(4,7) 1.3386 estimate D2E/DX2 ! ! R11 R(4,8) 1.3413 estimate D2E/DX2 ! ! R12 R(5,9) 1.3179 estimate D2E/DX2 ! ! R13 R(5,10) 1.2209 estimate D2E/DX2 ! ! R14 R(6,13) 0.9702 estimate D2E/DX2 ! ! R15 R(7,14) 0.9354 estimate D2E/DX2 ! ! A1 A(6,1,8) 111.3855 estimate D2E/DX2 ! ! A2 A(6,1,11) 124.381 estimate D2E/DX2 ! ! A3 A(8,1,11) 124.2334 estimate D2E/DX2 ! ! A4 A(7,2,9) 120.8081 estimate D2E/DX2 ! ! A5 A(7,2,12) 119.6819 estimate D2E/DX2 ! ! A6 A(9,2,12) 119.51 estimate D2E/DX2 ! ! A7 A(4,3,5) 117.219 estimate D2E/DX2 ! ! A8 A(4,3,6) 107.3226 estimate D2E/DX2 ! ! A9 A(5,3,6) 135.4571 estimate D2E/DX2 ! ! A10 A(3,4,7) 119.9094 estimate D2E/DX2 ! ! A11 A(3,4,8) 108.5615 estimate D2E/DX2 ! ! A12 A(7,4,8) 131.528 estimate D2E/DX2 ! ! A13 A(3,5,9) 118.247 estimate D2E/DX2 ! ! A14 A(3,5,10) 121.6414 estimate D2E/DX2 ! ! A15 A(9,5,10) 120.1112 estimate D2E/DX2 ! ! A16 A(1,6,3) 106.8805 estimate D2E/DX2 ! ! A17 A(1,6,13) 126.5137 estimate D2E/DX2 ! ! A18 A(3,6,13) 126.6048 estimate D2E/DX2 ! ! A19 A(2,7,4) 120.1174 estimate D2E/DX2 ! ! A20 A(2,7,14) 120.0231 estimate D2E/DX2 ! ! A21 A(4,7,14) 119.8593 estimate D2E/DX2 ! ! A22 A(1,8,4) 105.8432 estimate D2E/DX2 ! ! A23 A(2,9,5) 123.6062 estimate D2E/DX2 ! ! D1 D(8,1,6,3) 0.8117 estimate D2E/DX2 ! ! D2 D(8,1,6,13) -179.5355 estimate D2E/DX2 ! ! D3 D(11,1,6,3) -179.0802 estimate D2E/DX2 ! ! D4 D(11,1,6,13) 0.5726 estimate D2E/DX2 ! ! D5 D(6,1,8,4) -0.4683 estimate D2E/DX2 ! ! D6 D(11,1,8,4) 179.4238 estimate D2E/DX2 ! ! D7 D(9,2,7,4) 2.8944 estimate D2E/DX2 ! ! D8 D(9,2,7,14) -176.9896 estimate D2E/DX2 ! ! D9 D(12,2,7,4) -177.0566 estimate D2E/DX2 ! ! D10 D(12,2,7,14) 3.0594 estimate D2E/DX2 ! ! D11 D(7,2,9,5) -0.3534 estimate D2E/DX2 ! ! D12 D(12,2,9,5) 179.5978 estimate D2E/DX2 ! ! D13 D(5,3,4,7) 0.5457 estimate D2E/DX2 ! ! D14 D(5,3,4,8) -179.1081 estimate D2E/DX2 ! ! D15 D(6,3,4,7) -179.8062 estimate D2E/DX2 ! ! D16 D(6,3,4,8) 0.5399 estimate D2E/DX2 ! ! D17 D(4,3,5,9) 1.8548 estimate D2E/DX2 ! ! D18 D(4,3,5,10) -178.3604 estimate D2E/DX2 ! ! D19 D(6,3,5,9) -177.6662 estimate D2E/DX2 ! ! D20 D(6,3,5,10) 2.1186 estimate D2E/DX2 ! ! D21 D(4,3,6,1) -0.8038 estimate D2E/DX2 ! ! D22 D(4,3,6,13) 179.5439 estimate D2E/DX2 ! ! D23 D(5,3,6,1) 178.7499 estimate D2E/DX2 ! ! D24 D(5,3,6,13) -0.9024 estimate D2E/DX2 ! ! D25 D(3,4,7,2) -2.9221 estimate D2E/DX2 ! ! D26 D(3,4,7,14) 176.9621 estimate D2E/DX2 ! ! D27 D(8,4,7,2) 176.6396 estimate D2E/DX2 ! ! D28 D(8,4,7,14) -3.4762 estimate D2E/DX2 ! ! D29 D(3,4,8,1) -0.0489 estimate D2E/DX2 ! ! D30 D(7,4,8,1) -179.6482 estimate D2E/DX2 ! ! D31 D(3,5,9,2) -2.0374 estimate D2E/DX2 ! ! D32 D(10,5,9,2) 178.1744 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.389458 0.000000 3 C 2.154139 2.698529 0.000000 4 C 2.144733 2.302067 1.397756 0.000000 5 C 3.536803 2.305268 1.390735 2.380362 0.000000 6 N 1.344217 4.008807 1.337603 2.203697 2.524881 7 N 3.467336 1.317973 2.368880 1.338627 2.702451 8 N 1.347004 3.597347 2.224021 1.341264 3.513754 9 N 4.396005 1.297795 2.325018 2.655318 1.317855 10 O 4.231122 3.403097 2.281708 3.512829 1.220890 11 H 1.020941 5.399302 3.136415 3.128613 4.498239 12 H 5.324261 0.990894 3.689122 3.197646 3.188731 13 H 2.073689 4.755388 2.068363 3.147255 2.914014 14 H 3.927233 1.961041 3.216438 1.978303 3.636965 6 7 8 9 10 6 N 0.000000 7 N 3.465425 0.000000 8 N 2.223022 2.443692 0.000000 9 N 3.634895 2.274510 3.981433 0.000000 10 O 2.986496 3.921988 4.505603 2.200380 0.000000 11 H 2.097421 4.424450 2.098579 5.409183 5.082217 12 H 4.997759 2.003077 4.428053 1.983185 4.182885 13 H 0.970197 4.361657 3.155657 4.170380 2.977770 14 H 4.181667 0.935388 2.701023 3.115636 4.855711 11 12 13 14 11 H 0.000000 12 H 6.322268 0.000000 13 H 2.498821 5.743419 0.000000 14 H 4.792868 2.277676 5.119745 0.000000 Framework group C1[X(C5H4N4O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408048 0.194112 -0.018819 2 6 0 1.721752 -1.293193 -0.022417 3 6 0 -0.278531 0.517913 0.006144 4 6 0 -0.538017 -0.855518 0.014937 5 6 0 1.054791 0.913354 0.001484 6 7 0 -1.459319 1.146267 -0.003527 7 7 0 0.478207 -1.726722 0.029571 8 7 0 -1.866551 -1.039136 -0.001492 9 7 0 1.982626 -0.021924 -0.031971 10 8 0 1.373444 2.091720 0.023518 11 1 0 -3.411559 0.380482 -0.042359 12 1 0 2.467569 -1.944762 -0.055376 13 1 0 -1.604158 2.105591 -0.004886 14 1 0 0.304168 -2.644476 0.078436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4976363 1.6225728 0.9838201 158 basis functions, 296 primitive gaussians, 158 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 513.2135997603 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -487.131627350 A.U. after 16 cycles Convg = 0.3317D-08 -V/T = 2.0065 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.07691 -14.41843 -14.41283 -14.34115 -14.31315 Alpha occ. eigenvalues -- -10.27640 -10.26840 -10.26555 -10.25687 -10.22322 Alpha occ. eigenvalues -- -1.07079 -1.03572 -1.00566 -0.91512 -0.89607 Alpha occ. eigenvalues -- -0.79620 -0.70981 -0.67427 -0.65694 -0.62796 Alpha occ. eigenvalues -- -0.58090 -0.55414 -0.49680 -0.49420 -0.48002 Alpha occ. eigenvalues -- -0.46680 -0.43407 -0.38921 -0.38486 -0.30948 Alpha occ. eigenvalues -- -0.29772 -0.27932 -0.26479 -0.22247 -0.22206 Alpha virt. eigenvalues -- -0.03179 -0.00906 0.04511 0.07648 0.08372 Alpha virt. eigenvalues -- 0.13384 0.14996 0.17853 0.19134 0.21687 Alpha virt. eigenvalues -- 0.24638 0.26971 0.29769 0.32002 0.33318 Alpha virt. eigenvalues -- 0.36313 0.40793 0.41661 0.48290 0.50342 Alpha virt. eigenvalues -- 0.52602 0.55360 0.55839 0.56627 0.57831 Alpha virt. eigenvalues -- 0.58210 0.61028 0.62136 0.63077 0.64481 Alpha virt. eigenvalues -- 0.69015 0.69741 0.71832 0.74946 0.76913 Alpha virt. eigenvalues -- 0.78618 0.79028 0.82036 0.82966 0.85972 Alpha virt. eigenvalues -- 0.86745 0.87938 0.88897 0.89868 0.91731 Alpha virt. eigenvalues -- 0.92837 0.97521 1.03542 1.03875 1.06654 Alpha virt. eigenvalues -- 1.07043 1.10811 1.17828 1.19192 1.21945 Alpha virt. eigenvalues -- 1.26386 1.29892 1.31320 1.35555 1.39356 Alpha virt. eigenvalues -- 1.39858 1.40744 1.44568 1.46310 1.47446 Alpha virt. eigenvalues -- 1.49344 1.51099 1.52205 1.58754 1.67782 Alpha virt. eigenvalues -- 1.72584 1.78897 1.79705 1.84979 1.89627 Alpha virt. eigenvalues -- 1.89887 1.93813 1.96541 1.98323 2.00475 Alpha virt. eigenvalues -- 2.07344 2.07637 2.10506 2.13528 2.15890 Alpha virt. eigenvalues -- 2.16986 2.19811 2.23632 2.26029 2.27929 Alpha virt. eigenvalues -- 2.29753 2.35659 2.38715 2.43096 2.47055 Alpha virt. eigenvalues -- 2.48419 2.55316 2.56525 2.60114 2.63950 Alpha virt. eigenvalues -- 2.67798 2.73833 2.74755 2.78724 2.78960 Alpha virt. eigenvalues -- 2.85392 2.93211 3.00438 3.02056 3.06427 Alpha virt. eigenvalues -- 3.13122 3.39244 3.60435 3.96356 3.97074 Alpha virt. eigenvalues -- 4.08881 4.19132 4.20283 4.27811 4.31627 Alpha virt. eigenvalues -- 4.41425 4.58195 4.82680 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.221454 2 C 0.233671 3 C 0.261320 4 C 0.489411 5 C 0.536489 6 N -0.634762 7 N -0.635527 8 N -0.505353 9 N -0.466195 10 O -0.536759 11 H 0.173962 12 H 0.175720 13 H 0.352356 14 H 0.334215 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.395415 2 C 0.409390 3 C 0.261320 4 C 0.489411 5 C 0.536489 6 N -0.282406 7 N -0.301312 8 N -0.505353 9 N -0.466195 10 O -0.536759 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1101.8457 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6156 Y= -3.3779 Z= 0.0264 Tot= 4.9481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.088893096 RMS 0.024409943 Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02267 0.02326 0.02386 0.02414 0.02417 Eigenvalues --- 0.02448 0.02478 0.02580 0.02638 0.02838 Eigenvalues --- 0.02890 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22425 0.22738 0.24381 0.24777 0.24993 Eigenvalues --- 0.25000 0.39865 0.44188 0.45255 0.49326 Eigenvalues --- 0.50101 0.52293 0.53337 0.54669 0.56362 Eigenvalues --- 0.57246 0.60078 0.61029 0.61123 0.66043 Eigenvalues --- 0.949901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=4.657D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.940D-01. Angle between NR and scaled steps= 15.36 degrees. Angle between quadratic step and forces= 13.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04409809 RMS(Int)= 0.00060938 Iteration 2 RMS(Cart)= 0.00075898 RMS(Int)= 0.00012833 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00012833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54020 0.02395 0.00000 0.03228 0.03215 2.57235 R2 2.54547 -0.01892 0.00000 -0.02607 -0.02617 2.51930 R3 1.92930 0.05046 0.00000 0.07936 0.07936 2.00866 R4 2.49061 0.05678 0.00000 0.06931 0.06915 2.55975 R5 2.45248 0.00917 0.00000 0.01190 0.01192 2.46440 R6 1.87252 0.08788 0.00000 0.12788 0.12788 2.00040 R7 2.64138 -0.00172 0.00000 -0.00434 -0.00424 2.63714 R8 2.62811 0.05649 0.00000 0.08503 0.08521 2.71331 R9 2.52770 0.02345 0.00000 0.03167 0.03168 2.55938 R10 2.52964 0.03401 0.00000 0.04256 0.04235 2.57199 R11 2.53462 0.02003 0.00000 0.02505 0.02513 2.55975 R12 2.49039 0.07827 0.00000 0.09722 0.09743 2.58781 R13 2.30715 0.03769 0.00000 0.03295 0.03295 2.34010 R14 1.83341 0.04191 0.00000 0.05762 0.05762 1.89103 R15 1.76763 0.08889 0.00000 0.11040 0.11040 1.87803 A1 1.94404 0.00637 0.00000 0.01404 0.01384 1.95789 A2 2.17086 -0.00394 0.00000 -0.00917 -0.00907 2.16179 A3 2.16828 -0.00243 0.00000 -0.00488 -0.00478 2.16350 A4 2.10850 0.02076 0.00000 0.05192 0.05179 2.16029 A5 2.08884 -0.01475 0.00000 -0.03829 -0.03823 2.05061 A6 2.08584 -0.00602 0.00000 -0.01363 -0.01357 2.07228 A7 2.04586 0.03030 0.00000 0.06435 0.06443 2.11028 A8 1.87313 -0.02326 0.00000 -0.04942 -0.04936 1.82377 A9 2.36417 -0.00705 0.00000 -0.01494 -0.01507 2.34910 A10 2.09281 -0.00548 0.00000 -0.01735 -0.01768 2.07513 A11 1.89476 0.02400 0.00000 0.05462 0.05491 1.94967 A12 2.29560 -0.01852 0.00000 -0.03727 -0.03723 2.25836 A13 2.06380 -0.02481 0.00000 -0.05344 -0.05304 2.01076 A14 2.12304 0.00624 0.00000 0.01284 0.01264 2.13569 A15 2.09634 0.01857 0.00000 0.04060 0.04040 2.13674 A16 1.86542 0.00475 0.00000 0.01373 0.01362 1.87903 A17 2.20808 0.00172 0.00000 0.00472 0.00477 2.21285 A18 2.20967 -0.00647 0.00000 -0.01843 -0.01837 2.19130 A19 2.09644 -0.00819 0.00000 -0.02381 -0.02419 2.07225 A20 2.09480 0.00666 0.00000 0.01914 0.01933 2.11413 A21 2.09194 0.00153 0.00000 0.00467 0.00486 2.09680 A22 1.84731 -0.01184 0.00000 -0.03290 -0.03295 1.81436 A23 2.15734 -0.01254 0.00000 -0.02141 -0.02106 2.13627 D1 0.01417 -0.00077 0.00000 -0.00395 -0.00404 0.01013 D2 -3.13349 -0.00025 0.00000 -0.00149 -0.00151 -3.13500 D3 -3.12554 -0.00047 0.00000 -0.00231 -0.00237 -3.12790 D4 0.00999 0.00005 0.00000 0.00016 0.00016 0.01015 D5 -0.00817 0.00064 0.00000 0.00294 0.00290 -0.00527 D6 3.13154 0.00033 0.00000 0.00129 0.00123 3.13276 D7 0.05052 -0.00106 0.00000 -0.00506 -0.00513 0.04539 D8 -3.08905 -0.00059 0.00000 -0.00283 -0.00289 -3.09194 D9 -3.09022 -0.00077 0.00000 -0.00383 -0.00387 -3.09409 D10 0.05340 -0.00030 0.00000 -0.00159 -0.00162 0.05177 D11 -0.00617 0.00074 0.00000 0.00261 0.00259 -0.00357 D12 3.13457 0.00044 0.00000 0.00137 0.00130 3.13588 D13 0.00952 -0.00023 0.00000 -0.00119 -0.00118 0.00834 D14 -3.12603 -0.00011 0.00000 -0.00088 -0.00090 -3.12692 D15 -3.13821 -0.00052 0.00000 -0.00236 -0.00235 -3.14056 D16 0.00942 -0.00040 0.00000 -0.00206 -0.00207 0.00736 D17 0.03237 -0.00037 0.00000 -0.00181 -0.00180 0.03057 D18 -3.11298 -0.00014 0.00000 -0.00085 -0.00084 -3.11382 D19 -3.10086 0.00003 0.00000 -0.00021 -0.00022 -3.10108 D20 0.03698 0.00026 0.00000 0.00075 0.00074 0.03771 D21 -0.01403 0.00089 0.00000 0.00396 0.00391 -0.01012 D22 3.13363 0.00033 0.00000 0.00139 0.00133 3.13496 D23 3.11978 0.00069 0.00000 0.00285 0.00289 3.12266 D24 -0.01575 0.00013 0.00000 0.00027 0.00030 -0.01545 D25 -0.05100 0.00120 0.00000 0.00552 0.00544 -0.04556 D26 3.08857 0.00075 0.00000 0.00330 0.00324 3.09181 D27 3.08294 0.00124 0.00000 0.00553 0.00548 3.08843 D28 -0.06067 0.00078 0.00000 0.00331 0.00328 -0.05739 D29 -0.00085 -0.00020 0.00000 -0.00063 -0.00058 -0.00143 D30 -3.13545 -0.00015 0.00000 -0.00044 -0.00040 -3.13586 D31 -0.03556 0.00061 0.00000 0.00202 0.00203 -0.03353 D32 3.10973 0.00040 0.00000 0.00114 0.00113 3.11086 Item Value Threshold Converged? Maximum Force 0.088893 0.002500 NO RMS Force 0.024410 0.001667 NO Maximum Displacement 0.166463 0.010000 NO RMS Displacement 0.043815 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.401273 0.000000 3 C 2.192233 2.687305 0.000000 4 C 2.117342 2.336606 1.395514 0.000000 5 C 3.616981 2.343024 1.435824 2.463260 0.000000 6 N 1.361231 4.010082 1.354368 2.174365 2.574190 7 N 3.457271 1.354564 2.373922 1.361037 2.791090 8 N 1.333157 3.638334 2.276104 1.354560 3.624950 9 N 4.473991 1.304104 2.368911 2.736507 1.369410 10 O 4.320118 3.474266 2.344923 3.599840 1.238326 11 H 1.062939 5.454729 3.211354 3.146735 4.610111 12 H 5.388297 1.058566 3.745666 3.283656 3.291024 13 H 2.117965 4.777046 2.100417 3.148283 2.951658 14 H 3.942713 2.052905 3.279009 2.048979 3.783840 6 7 8 9 10 6 N 0.000000 7 N 3.462188 0.000000 8 N 2.236150 2.455072 0.000000 9 N 3.697798 2.345138 4.081134 0.000000 10 O 3.050916 4.029049 4.620855 2.286333 0.000000 11 H 2.143639 4.456660 2.119035 5.527375 5.194296 12 H 5.064288 2.068628 4.508480 2.036790 4.321271 13 H 1.000689 4.388144 3.196099 4.242883 3.017468 14 H 4.223008 0.993809 2.726678 3.235162 5.021313 11 12 13 14 11 H 0.000000 12 H 6.428351 0.000000 13 H 2.554048 5.834241 0.000000 14 H 4.841431 2.359111 5.193473 0.000000 Framework group C1[X(C5H4N4O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416574 0.294553 -0.017125 2 6 0 1.650909 -1.386749 -0.020646 3 6 0 -0.236695 0.525800 0.006114 4 6 0 -0.615009 -0.817432 0.014335 5 6 0 1.149021 0.901781 0.001783 6 7 0 -1.406941 1.207491 -0.005485 7 7 0 0.353633 -1.773447 0.028161 8 7 0 -1.962099 -0.958646 -0.001188 9 7 0 2.036153 -0.140893 -0.031576 10 8 0 1.515039 2.084578 0.023539 11 1 0 -3.447614 0.552005 -0.039800 12 1 0 2.386582 -2.147192 -0.053402 13 1 0 -1.499903 2.203849 -0.008217 14 1 0 0.105478 -2.734537 0.076958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4208452 1.5647938 0.9506448 158 basis functions, 296 primitive gaussians, 158 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 504.6401674055 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -487.168288164 A.U. after 14 cycles Convg = 0.7380D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027009770 RMS 0.006868201 Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.50D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02265 0.02319 0.02383 0.02417 0.02418 Eigenvalues --- 0.02447 0.02477 0.02579 0.02639 0.02842 Eigenvalues --- 0.02892 0.15955 0.16000 0.16000 0.16017 Eigenvalues --- 0.22325 0.22690 0.24419 0.24888 0.24969 Eigenvalues --- 0.26068 0.39700 0.44315 0.45349 0.48857 Eigenvalues --- 0.50252 0.52029 0.53400 0.54604 0.56156 Eigenvalues --- 0.56739 0.59152 0.60410 0.62453 0.66665 Eigenvalues --- 0.980501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.35242 -0.35242 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.02256219 RMS(Int)= 0.00044436 Iteration 2 RMS(Cart)= 0.00054432 RMS(Int)= 0.00017420 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00017420 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57235 0.00269 0.01133 -0.00690 0.00440 2.57675 R2 2.51930 -0.00466 -0.00922 -0.00062 -0.00984 2.50946 R3 2.00866 0.01328 0.02797 0.00277 0.03074 2.03941 R4 2.55975 0.01364 0.02437 -0.00064 0.02364 2.58340 R5 2.46440 -0.00471 0.00420 -0.01405 -0.00980 2.45460 R6 2.00040 0.02152 0.04507 0.00006 0.04513 2.04553 R7 2.63714 -0.00727 -0.00149 -0.02001 -0.02152 2.61562 R8 2.71331 0.01329 0.03003 -0.00128 0.02884 2.74216 R9 2.55938 0.01484 0.01116 0.02233 0.03346 2.59284 R10 2.57199 0.01218 0.01492 0.00914 0.02392 2.59590 R11 2.55975 0.00527 0.00885 -0.00013 0.00877 2.56852 R12 2.58781 0.02701 0.03433 0.01717 0.05164 2.63945 R13 2.34010 -0.00814 0.01161 -0.02458 -0.01297 2.32713 R14 1.89103 0.00983 0.02031 -0.00103 0.01928 1.91031 R15 1.87803 0.01776 0.03891 -0.00865 0.03026 1.90829 A1 1.95789 0.00251 0.00488 0.00682 0.01156 1.96945 A2 2.16179 -0.00335 -0.00319 -0.01949 -0.02263 2.13917 A3 2.16350 0.00083 -0.00168 0.01264 0.01101 2.17451 A4 2.16029 0.00928 0.01825 0.02449 0.04257 2.20287 A5 2.05061 -0.00816 -0.01347 -0.03276 -0.04616 2.00445 A6 2.07228 -0.00112 -0.00478 0.00826 0.00355 2.07583 A7 2.11028 0.01021 0.02270 0.01460 0.03726 2.14754 A8 1.82377 -0.00465 -0.01740 0.00796 -0.00951 1.81426 A9 2.34910 -0.00556 -0.00531 -0.02260 -0.02781 2.32129 A10 2.07513 -0.00094 -0.00623 0.00395 -0.00258 2.07255 A11 1.94967 0.00617 0.01935 -0.00086 0.01862 1.96829 A12 2.25836 -0.00523 -0.01312 -0.00309 -0.01603 2.24233 A13 2.01076 -0.00840 -0.01869 -0.01143 -0.03000 1.98076 A14 2.13569 0.00415 0.00446 0.01369 0.01808 2.15377 A15 2.13674 0.00426 0.01424 -0.00226 0.01192 2.14865 A16 1.87903 -0.00187 0.00480 -0.01404 -0.00946 1.86958 A17 2.21285 0.00291 0.00168 0.01502 0.01674 2.22959 A18 2.19130 -0.00103 -0.00648 -0.00093 -0.00736 2.18394 A19 2.07225 -0.00527 -0.00853 -0.02000 -0.02894 2.04332 A20 2.11413 0.00324 0.00681 0.00966 0.01662 2.13075 A21 2.09680 0.00203 0.00171 0.01028 0.01213 2.10893 A22 1.81436 -0.00215 -0.01161 0.00040 -0.01128 1.80307 A23 2.13627 -0.00483 -0.00742 -0.00978 -0.01712 2.11916 D1 0.01013 -0.00067 -0.00142 -0.02441 -0.02595 -0.01582 D2 -3.13500 -0.00024 -0.00053 -0.00872 -0.00911 3.13907 D3 -3.12790 -0.00045 -0.00083 -0.01697 -0.01796 3.13732 D4 0.01015 -0.00002 0.00006 -0.00128 -0.00112 0.00903 D5 -0.00527 0.00039 0.00102 0.01375 0.01486 0.00959 D6 3.13276 0.00016 0.00043 0.00622 0.00660 3.13936 D7 0.04539 -0.00103 -0.00181 -0.03773 -0.03975 0.00564 D8 -3.09194 -0.00059 -0.00102 -0.02159 -0.02296 -3.11490 D9 -3.09409 -0.00083 -0.00136 -0.03065 -0.03205 -3.12613 D10 0.05177 -0.00039 -0.00057 -0.01451 -0.01526 0.03651 D11 -0.00357 0.00042 0.00091 0.01206 0.01313 0.00956 D12 3.13588 0.00021 0.00046 0.00485 0.00509 3.14097 D13 0.00834 -0.00023 -0.00042 -0.01079 -0.01132 -0.00298 D14 -3.12692 -0.00019 -0.00032 -0.01056 -0.01103 -3.13796 D15 -3.14056 -0.00043 -0.00083 -0.01600 -0.01700 3.12562 D16 0.00736 -0.00038 -0.00073 -0.01577 -0.01671 -0.00935 D17 0.03057 -0.00035 -0.00064 -0.01319 -0.01403 0.01654 D18 -3.11382 -0.00025 -0.00030 -0.01113 -0.01140 -3.12521 D19 -3.10108 -0.00012 -0.00008 -0.00634 -0.00674 -3.10782 D20 0.03771 -0.00002 0.00026 -0.00428 -0.00410 0.03361 D21 -0.01012 0.00063 0.00138 0.02323 0.02453 0.01442 D22 3.13496 0.00020 0.00047 0.00774 0.00819 -3.14004 D23 3.12266 0.00050 0.00102 0.01722 0.01846 3.14112 D24 -0.01545 0.00007 0.00011 0.00174 0.00212 -0.01333 D25 -0.04556 0.00098 0.00192 0.03575 0.03715 -0.00841 D26 3.09181 0.00056 0.00114 0.01977 0.02060 3.11241 D27 3.08843 0.00098 0.00193 0.03549 0.03697 3.12539 D28 -0.05739 0.00055 0.00116 0.01951 0.02042 -0.03697 D29 -0.00143 -0.00003 -0.00020 0.00155 0.00163 0.00019 D30 -3.13586 -0.00000 -0.00014 0.00178 0.00186 -3.13399 D31 -0.03353 0.00037 0.00071 0.01319 0.01408 -0.01945 D32 3.11086 0.00028 0.00040 0.01110 0.01144 3.12230 Item Value Threshold Converged? Maximum Force 0.027010 0.002500 NO RMS Force 0.006868 0.001667 NO Maximum Displacement 0.069159 0.010000 NO RMS Displacement 0.022629 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.392691 0.000000 3 C 2.200749 2.661627 0.000000 4 C 2.107574 2.337808 1.384124 0.000000 5 C 3.636624 2.351499 1.451086 2.492369 0.000000 6 N 1.363557 4.003720 1.372074 2.171175 2.589201 7 N 3.457495 1.367075 2.373143 1.373694 2.836126 8 N 1.327952 3.644002 2.284678 1.359202 3.660228 9 N 4.499411 1.298916 2.381634 2.765268 1.396737 10 O 4.336151 3.481730 2.364240 3.620014 1.231464 11 H 1.079207 5.464962 3.232129 3.157119 4.636525 12 H 5.391553 1.082448 3.743413 3.294238 3.329076 13 H 2.137477 4.770811 2.121504 3.153020 2.952775 14 H 3.956091 2.086894 3.296392 2.080561 3.845071 6 7 8 9 10 6 N 0.000000 7 N 3.474790 0.000000 8 N 2.242436 2.461273 0.000000 9 N 3.725827 2.377881 4.116037 0.000000 10 O 3.065062 4.067522 4.648134 2.312239 0.000000 11 H 2.146657 4.476741 2.134322 5.566626 5.211592 12 H 5.079133 2.069826 4.517161 2.054125 4.362779 13 H 1.010891 4.407594 3.214425 4.266048 3.015643 14 H 4.251502 1.009822 2.744246 3.279701 5.076285 11 12 13 14 11 H 0.000000 12 H 6.450541 0.000000 13 H 2.565658 5.852885 0.000000 14 H 4.874522 2.361907 5.230405 0.000000 Framework group C1[X(C5H4N4O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414445 0.323368 -0.001957 2 6 0 1.625742 -1.400748 -0.008403 3 6 0 -0.222056 0.514909 0.004248 4 6 0 -0.635124 -0.806137 0.008085 5 6 0 1.175018 0.907124 0.002578 6 7 0 -1.394179 1.227905 -0.014537 7 7 0 0.317187 -1.796155 0.006845 8 7 0 -1.988263 -0.934321 0.004448 9 7 0 2.057191 -0.175604 -0.015967 10 8 0 1.549882 2.080070 0.016005 11 1 0 -3.452501 0.618474 -0.008326 12 1 0 2.345098 -2.209437 -0.024054 13 1 0 -1.461443 2.236517 -0.023338 14 1 0 0.051426 -2.769976 0.034849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3964584 1.5502342 0.9413685 158 basis functions, 296 primitive gaussians, 158 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 502.2056831231 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -487.173143375 A.U. after 13 cycles Convg = 0.9418D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010392542 RMS 0.001945838 Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.82D-01 DXMaxT set to 5.45D-01 Eigenvalues --- 0.02269 0.02309 0.02379 0.02416 0.02418 Eigenvalues --- 0.02469 0.02483 0.02575 0.02635 0.02848 Eigenvalues --- 0.02891 0.15732 0.15998 0.16014 0.16018 Eigenvalues --- 0.22043 0.22676 0.24209 0.24428 0.24961 Eigenvalues --- 0.26050 0.37558 0.42272 0.44634 0.46538 Eigenvalues --- 0.50247 0.51827 0.53346 0.54378 0.55402 Eigenvalues --- 0.56831 0.58348 0.60351 0.63204 0.67612 Eigenvalues --- 0.998381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.19568 -0.17071 -0.02496 Cosine: 0.973 > 0.840 Length: 0.980 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01178588 RMS(Int)= 0.00014293 Iteration 2 RMS(Cart)= 0.00015572 RMS(Int)= 0.00006548 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006548 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57675 -0.00076 0.00166 -0.00264 -0.00100 2.57575 R2 2.50946 -0.00044 -0.00258 0.00049 -0.00207 2.50740 R3 2.03941 0.00138 0.00800 -0.00158 0.00642 2.04582 R4 2.58340 0.00327 0.00635 0.00226 0.00859 2.59199 R5 2.45460 -0.00300 -0.00162 -0.00431 -0.00592 2.44868 R6 2.04553 0.00451 0.01202 0.00304 0.01506 2.06059 R7 2.61562 -0.00251 -0.00432 -0.00472 -0.00904 2.60657 R8 2.74216 0.00101 0.00777 -0.00246 0.00532 2.74748 R9 2.59284 0.00450 0.00734 0.00557 0.01287 2.60571 R10 2.59590 0.00270 0.00574 0.00181 0.00751 2.60342 R11 2.56852 0.00178 0.00234 0.00197 0.00435 2.57287 R12 2.63945 0.01039 0.01254 0.01298 0.02555 2.66500 R13 2.32713 -0.00713 -0.00171 -0.00824 -0.00995 2.31718 R14 1.91031 0.00007 0.00521 -0.00315 0.00206 1.91236 R15 1.90829 0.00163 0.00868 -0.00230 0.00638 1.91467 A1 1.96945 0.00015 0.00261 -0.00095 0.00142 1.97087 A2 2.13917 -0.00040 -0.00465 -0.00004 -0.00476 2.13441 A3 2.17451 0.00026 0.00203 0.00131 0.00328 2.17778 A4 2.20287 0.00040 0.00962 -0.00433 0.00523 2.20810 A5 2.00445 -0.00066 -0.00999 0.00204 -0.00793 1.99652 A6 2.07583 0.00026 0.00036 0.00237 0.00274 2.07857 A7 2.14754 0.00237 0.00890 0.00389 0.01278 2.16033 A8 1.81426 -0.00065 -0.00309 0.00103 -0.00224 1.81202 A9 2.32129 -0.00172 -0.00582 -0.00469 -0.01046 2.31084 A10 2.07255 -0.00036 -0.00095 -0.00217 -0.00316 2.06939 A11 1.96829 0.00061 0.00501 -0.00123 0.00375 1.97203 A12 2.24233 -0.00025 -0.00407 0.00339 -0.00058 2.24174 A13 1.98076 -0.00210 -0.00719 -0.00336 -0.01055 1.97021 A14 2.15377 0.00174 0.00385 0.00532 0.00916 2.16293 A15 2.14865 0.00036 0.00334 -0.00196 0.00137 2.15002 A16 1.86958 -0.00026 -0.00151 -0.00014 -0.00188 1.86770 A17 2.22959 0.00079 0.00339 0.00313 0.00655 2.23614 A18 2.18394 -0.00053 -0.00190 -0.00273 -0.00460 2.17934 A19 2.04332 0.00035 -0.00627 0.00430 -0.00207 2.04124 A20 2.13075 -0.00034 0.00373 -0.00405 -0.00028 2.13047 A21 2.10893 -0.00001 0.00250 -0.00017 0.00237 2.11129 A22 1.80307 0.00017 -0.00303 0.00199 -0.00115 1.80193 A23 2.11916 -0.00066 -0.00388 0.00179 -0.00208 2.11708 D1 -0.01582 0.00078 -0.00518 0.04289 0.03768 0.02186 D2 3.13907 0.00042 -0.00182 0.02133 0.01940 -3.12471 D3 3.13732 0.00020 -0.00357 0.01340 0.00988 -3.13599 D4 0.00903 -0.00016 -0.00022 -0.00816 -0.00840 0.00062 D5 0.00959 -0.00054 0.00298 -0.02886 -0.02590 -0.01631 D6 3.13936 0.00005 0.00132 0.00132 0.00265 -3.14117 D7 0.00564 -0.00010 -0.00791 0.00126 -0.00669 -0.00105 D8 -3.11490 -0.00016 -0.00457 -0.00304 -0.00762 -3.12253 D9 -3.12613 -0.00029 -0.00637 -0.00785 -0.01424 -3.14038 D10 0.03651 -0.00035 -0.00303 -0.01214 -0.01518 0.02133 D11 0.00956 -0.00008 0.00263 -0.00572 -0.00311 0.00644 D12 3.14097 0.00011 0.00103 0.00372 0.00471 -3.13751 D13 -0.00298 0.00004 -0.00224 0.00366 0.00131 -0.00167 D14 -3.13796 0.00005 -0.00218 0.00382 0.00149 -3.13647 D15 3.12562 0.00032 -0.00338 0.02030 0.01695 -3.14061 D16 -0.00935 0.00034 -0.00332 0.02046 0.01713 0.00778 D17 0.01654 -0.00021 -0.00279 -0.00746 -0.01022 0.00632 D18 -3.12521 -0.00005 -0.00225 -0.00126 -0.00349 -3.12870 D19 -3.10782 -0.00061 -0.00132 -0.02963 -0.03094 -3.13877 D20 0.03361 -0.00045 -0.00078 -0.02343 -0.02422 0.00940 D21 0.01442 -0.00064 0.00490 -0.03621 -0.03133 -0.01692 D22 -3.14004 -0.00028 0.00164 -0.01531 -0.01370 3.12945 D23 3.14112 -0.00026 0.00368 -0.01703 -0.01346 3.12766 D24 -0.01333 0.00010 0.00042 0.00387 0.00417 -0.00916 D25 -0.00841 0.00009 0.00740 -0.00027 0.00710 -0.00131 D26 3.11241 0.00015 0.00411 0.00392 0.00799 3.12040 D27 3.12539 0.00007 0.00737 -0.00048 0.00690 3.13229 D28 -0.03697 0.00013 0.00408 0.00371 0.00779 -0.02918 D29 0.00019 0.00012 0.00030 0.00432 0.00461 0.00480 D30 -3.13399 0.00014 0.00035 0.00452 0.00482 -3.12917 D31 -0.01945 0.00023 0.00281 0.00823 0.01103 -0.00843 D32 3.12230 0.00007 0.00227 0.00206 0.00435 3.12665 Item Value Threshold Converged? Maximum Force 0.010393 0.002500 NO RMS Force 0.001946 0.001667 NO Maximum Displacement 0.056495 0.010000 NO RMS Displacement 0.011812 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.398376 0.000000 3 C 2.204285 2.659012 0.000000 4 C 2.107585 2.343590 1.379338 0.000000 5 C 3.640979 2.359364 1.453904 2.499264 0.000000 6 N 1.363030 4.008851 1.378884 2.170855 2.592075 7 N 3.461218 1.371624 2.370214 1.377669 2.846450 8 N 1.326857 3.652187 2.285426 1.361504 3.668228 9 N 4.509756 1.295786 2.386914 2.773414 1.410258 10 O 4.338878 3.484116 2.368005 3.622486 1.226197 11 H 1.082603 5.474594 3.238449 3.161455 4.641719 12 H 5.402064 1.090420 3.748505 3.304276 3.347073 13 H 2.141258 4.772293 2.126230 3.152376 2.947869 14 H 3.963247 2.093694 3.297446 2.088312 3.858871 6 7 8 9 10 6 N 0.000000 7 N 3.478809 0.000000 8 N 2.242141 2.466580 0.000000 9 N 3.737390 2.382339 4.126794 0.000000 10 O 3.068106 4.072600 4.652338 2.320667 0.000000 11 H 2.146290 4.485038 2.138055 5.579798 5.214333 12 H 5.091443 2.075020 4.528190 2.059638 4.376273 13 H 1.011979 4.410300 3.216461 4.273118 3.011726 14 H 4.258876 1.013197 2.752754 3.285617 5.084872 11 12 13 14 11 H 0.000000 12 H 6.465064 0.000000 13 H 2.568886 5.862586 0.000000 14 H 4.886681 2.363771 5.237265 0.000000 Framework group C1[X(C5H4N4O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417390 0.320614 -0.011316 2 6 0 1.631229 -1.398199 -0.002813 3 6 0 -0.221233 0.509342 0.000670 4 6 0 -0.636306 -0.806054 0.005241 5 6 0 1.174481 0.916531 -0.003116 6 7 0 -1.398993 1.226413 0.004361 7 7 0 0.319310 -1.798409 0.004292 8 7 0 -1.991590 -0.935998 0.001729 9 7 0 2.064814 -0.177128 -0.009837 10 8 0 1.546565 2.084877 0.005931 11 1 0 -3.457738 0.620063 -0.017313 12 1 0 2.351717 -2.216679 -0.004503 13 1 0 -1.461337 2.236436 0.012612 14 1 0 0.055370 -2.776384 0.025947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3905907 1.5449529 0.9384798 158 basis functions, 296 primitive gaussians, 158 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.5008620442 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -487.173529949 A.U. after 12 cycles Convg = 0.8825D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003244932 RMS 0.000721037 Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.77D-01 RLast= 9.73D-02 DXMaxT set to 5.45D-01 Eigenvalues --- 0.02201 0.02298 0.02375 0.02417 0.02420 Eigenvalues --- 0.02474 0.02521 0.02622 0.02834 0.02887 Eigenvalues --- 0.03446 0.15425 0.16006 0.16016 0.16045 Eigenvalues --- 0.20136 0.22716 0.23797 0.24416 0.24995 Eigenvalues --- 0.26046 0.35958 0.40968 0.44572 0.46239 Eigenvalues --- 0.50264 0.51690 0.53123 0.54149 0.55715 Eigenvalues --- 0.56978 0.58129 0.60329 0.63547 0.67113 Eigenvalues --- 0.964071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.70799 0.51621 -0.26206 0.03787 Cosine: 0.845 > 0.710 Length: 0.845 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00719594 RMS(Int)= 0.00005763 Iteration 2 RMS(Cart)= 0.00005210 RMS(Int)= 0.00003668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003668 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57575 -0.00083 0.00006 -0.00132 -0.00125 2.57451 R2 2.50740 0.00049 -0.00061 0.00068 0.00008 2.50748 R3 2.04582 -0.00095 0.00201 -0.00203 -0.00002 2.04580 R4 2.59199 0.00015 0.00017 0.00186 0.00203 2.59403 R5 2.44868 -0.00096 -0.00092 -0.00130 -0.00222 2.44646 R6 2.06059 -0.00072 0.00088 0.00153 0.00240 2.06300 R7 2.60657 0.00056 -0.00202 0.00090 -0.00115 2.60542 R8 2.74748 -0.00154 0.00168 -0.00264 -0.00096 2.74652 R9 2.60571 0.00051 0.00254 0.00091 0.00346 2.60917 R10 2.60342 -0.00087 0.00156 -0.00106 0.00050 2.60391 R11 2.57287 -0.00018 -0.00026 0.00103 0.00076 2.57363 R12 2.66500 0.00324 0.00043 0.00891 0.00935 2.67435 R13 2.31718 -0.00261 -0.00125 -0.00282 -0.00407 2.31311 R14 1.91236 -0.00097 0.00154 -0.00233 -0.00079 1.91157 R15 1.91467 -0.00156 0.00074 -0.00105 -0.00031 1.91435 A1 1.97087 0.00044 0.00165 -0.00017 0.00148 1.97235 A2 2.13441 -0.00003 -0.00334 0.00262 -0.00074 2.13367 A3 2.17778 -0.00040 0.00169 -0.00229 -0.00062 2.17717 A4 2.20810 -0.00008 0.00605 -0.00516 0.00086 2.20896 A5 1.99652 0.00000 -0.00658 0.00480 -0.00176 1.99476 A6 2.07857 0.00008 0.00051 0.00037 0.00090 2.07947 A7 2.16033 0.00019 0.00218 0.00118 0.00335 2.16367 A8 1.81202 0.00022 0.00039 -0.00025 0.00015 1.81217 A9 2.31084 -0.00040 -0.00261 -0.00094 -0.00349 2.30734 A10 2.06939 0.00025 0.00101 -0.00155 -0.00057 2.06882 A11 1.97203 -0.00035 0.00100 -0.00071 0.00028 1.97232 A12 2.24174 0.00011 -0.00201 0.00226 0.00029 2.24204 A13 1.97021 -0.00041 -0.00164 -0.00140 -0.00308 1.96713 A14 2.16293 0.00092 0.00090 0.00344 0.00433 2.16727 A15 2.15002 -0.00051 0.00074 -0.00198 -0.00124 2.14878 A16 1.86770 -0.00028 -0.00209 0.00086 -0.00123 1.86646 A17 2.23614 0.00024 0.00166 0.00064 0.00229 2.23843 A18 2.17934 0.00004 0.00039 -0.00147 -0.00108 2.17826 A19 2.04124 0.00027 -0.00497 0.00494 -0.00009 2.04115 A20 2.13047 -0.00024 0.00308 -0.00375 -0.00065 2.12982 A21 2.11129 -0.00003 0.00185 -0.00108 0.00078 2.11207 A22 1.80193 0.00001 -0.00095 0.00050 -0.00047 1.80146 A23 2.11708 -0.00021 -0.00243 0.00201 -0.00046 2.11662 D1 0.02186 -0.00132 -0.01667 -0.01162 -0.02829 -0.00643 D2 -3.12471 -0.00069 -0.00765 -0.00714 -0.01473 -3.13944 D3 -3.13599 -0.00037 -0.00682 -0.00135 -0.00816 3.13903 D4 0.00062 0.00026 0.00220 0.00313 0.00539 0.00602 D5 -0.01631 0.00104 0.01078 0.01219 0.02300 0.00669 D6 -3.14117 0.00006 0.00066 0.00156 0.00229 -3.13889 D7 -0.00105 -0.00006 -0.00676 0.00380 -0.00299 -0.00404 D8 -3.12253 -0.00014 -0.00281 -0.00238 -0.00526 -3.12778 D9 -3.14038 -0.00002 -0.00288 -0.00072 -0.00360 3.13921 D10 0.02133 -0.00010 0.00107 -0.00690 -0.00587 0.01546 D11 0.00644 0.00002 0.00376 -0.00369 0.00009 0.00654 D12 -3.13751 -0.00002 -0.00028 0.00104 0.00073 -3.13678 D13 -0.00167 -0.00008 -0.00288 0.00105 -0.00185 -0.00352 D14 -3.13647 -0.00013 -0.00287 -0.00034 -0.00324 -3.13971 D15 -3.14061 -0.00032 -0.00867 0.00323 -0.00547 3.13710 D16 0.00778 -0.00037 -0.00867 0.00184 -0.00686 0.00092 D17 0.00632 0.00004 -0.00009 -0.00077 -0.00092 0.00540 D18 -3.12870 -0.00040 -0.00150 -0.01039 -0.01191 -3.14062 D19 -3.13877 0.00037 0.00753 -0.00363 0.00384 -3.13492 D20 0.00940 -0.00007 0.00612 -0.01326 -0.00716 0.00224 D21 -0.01692 0.00097 0.01450 0.00551 0.02003 0.00311 D22 3.12945 0.00036 0.00579 0.00121 0.00705 3.13650 D23 3.12766 0.00069 0.00796 0.00796 0.01596 -3.13956 D24 -0.00916 0.00008 -0.00076 0.00366 0.00298 -0.00617 D25 -0.00131 0.00007 0.00605 -0.00231 0.00365 0.00233 D26 3.12040 0.00015 0.00216 0.00377 0.00587 3.12627 D27 3.13229 0.00013 0.00606 -0.00069 0.00528 3.13757 D28 -0.02918 0.00021 0.00218 0.00538 0.00751 -0.02167 D29 0.00480 -0.00039 -0.00096 -0.00848 -0.00938 -0.00458 D30 -3.12917 -0.00045 -0.00097 -0.01002 -0.01094 -3.14011 D31 -0.00843 -0.00001 -0.00014 0.00192 0.00181 -0.00661 D32 3.12665 0.00042 0.00125 0.01149 0.01270 3.13935 Item Value Threshold Converged? Maximum Force 0.003245 0.002500 NO RMS Force 0.000721 0.001667 YES Maximum Displacement 0.030326 0.010000 NO RMS Displacement 0.007197 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.399246 0.000000 3 C 2.204224 2.658681 0.000000 4 C 2.107547 2.344668 1.378731 0.000000 5 C 3.639833 2.362422 1.453398 2.500511 0.000000 6 N 1.362370 4.010586 1.380713 2.171945 2.591275 7 N 3.461555 1.372699 2.369519 1.377932 2.849043 8 N 1.326900 3.653819 2.285470 1.361908 3.668999 9 N 4.511264 1.294611 2.388139 2.774824 1.415206 10 O 4.338311 3.484224 2.368395 3.622805 1.224044 11 H 1.082592 5.475469 3.238528 3.161349 4.640279 12 H 5.403501 1.091692 3.749364 3.305678 3.352197 13 H 2.141443 4.772514 2.126976 3.152694 2.944699 14 H 3.964237 2.094171 3.296939 2.088863 3.861353 6 7 8 9 10 6 N 0.000000 7 N 3.480153 0.000000 8 N 2.242721 2.467357 0.000000 9 N 3.740251 2.382780 4.128658 0.000000 10 O 3.068464 4.073074 4.652715 2.322480 0.000000 11 H 2.145252 4.485324 2.137743 5.581342 5.213703 12 H 5.094231 2.075822 4.529890 2.060201 4.378580 13 H 1.011561 4.410639 3.217068 4.274469 3.010473 14 H 4.260564 1.013033 2.754152 3.285343 5.085269 11 12 13 14 11 H 0.000000 12 H 6.466445 0.000000 13 H 2.569212 5.864103 0.000000 14 H 4.887672 2.363033 5.238136 0.000000 Framework group C1[X(C5H4N4O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417421 0.319332 0.000882 2 6 0 1.633181 -1.397053 -0.000669 3 6 0 -0.221292 0.508073 0.000741 4 6 0 -0.635977 -0.806817 0.001823 5 6 0 1.172504 0.920016 0.001645 6 7 0 -1.400630 1.226071 -0.002528 7 7 0 0.320545 -1.798662 -0.000377 8 7 0 -1.991607 -0.937385 -0.001722 9 7 0 2.066443 -0.177097 -0.003284 10 8 0 1.544856 2.086051 0.001680 11 1 0 -3.457948 0.618178 0.001710 12 1 0 2.353743 -2.217164 -0.000065 13 1 0 -1.461891 2.235771 0.000149 14 1 0 0.058022 -2.776988 0.013620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3890444 1.5444176 0.9380262 158 basis functions, 296 primitive gaussians, 158 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.3929589236 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -487.173615936 A.U. after 11 cycles Convg = 0.8484D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001523984 RMS 0.000449638 Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.88D-01 RLast= 5.88D-02 DXMaxT set to 5.45D-01 Eigenvalues --- 0.02162 0.02299 0.02365 0.02417 0.02434 Eigenvalues --- 0.02463 0.02505 0.02616 0.02842 0.02904 Eigenvalues --- 0.05727 0.15456 0.16010 0.16022 0.16082 Eigenvalues --- 0.19627 0.22680 0.23720 0.24411 0.25048 Eigenvalues --- 0.25863 0.36994 0.40694 0.44407 0.45695 Eigenvalues --- 0.50307 0.51073 0.52921 0.53149 0.55788 Eigenvalues --- 0.56569 0.58026 0.60327 0.60898 0.65625 Eigenvalues --- 0.936661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.94892 0.12845 -0.06937 -0.02764 0.01964 Cosine: 0.960 > 0.500 Length: 1.056 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00197869 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000983 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57451 -0.00055 -0.00061 -0.00057 -0.00117 2.57333 R2 2.50748 0.00040 0.00027 0.00033 0.00061 2.50808 R3 2.04580 -0.00090 -0.00082 -0.00085 -0.00166 2.04414 R4 2.59403 -0.00031 -0.00061 0.00072 0.00012 2.59414 R5 2.44646 -0.00014 -0.00066 0.00007 -0.00059 2.44587 R6 2.06300 -0.00149 -0.00111 -0.00080 -0.00191 2.06109 R7 2.60542 0.00090 -0.00073 0.00241 0.00168 2.60711 R8 2.74652 -0.00152 -0.00098 -0.00195 -0.00293 2.74359 R9 2.60917 -0.00043 0.00046 -0.00043 0.00004 2.60921 R10 2.60391 -0.00133 -0.00008 -0.00202 -0.00209 2.60182 R11 2.57363 -0.00044 -0.00013 -0.00029 -0.00043 2.57321 R12 2.67435 0.00099 -0.00000 0.00385 0.00384 2.67820 R13 2.31311 -0.00027 -0.00131 0.00024 -0.00107 2.31204 R14 1.91157 -0.00063 -0.00078 -0.00037 -0.00115 1.91043 R15 1.91435 -0.00146 -0.00142 -0.00063 -0.00204 1.91231 A1 1.97235 0.00015 -0.00015 0.00094 0.00081 1.97316 A2 2.13367 0.00016 -0.00033 0.00135 0.00102 2.13468 A3 2.17717 -0.00031 0.00047 -0.00229 -0.00182 2.17534 A4 2.20896 -0.00012 -0.00032 0.00035 0.00004 2.20900 A5 1.99476 0.00010 -0.00014 -0.00002 -0.00016 1.99459 A6 2.07947 0.00002 0.00046 -0.00033 0.00013 2.07959 A7 2.16367 -0.00023 -0.00015 0.00044 0.00028 2.16395 A8 1.81217 0.00017 0.00071 -0.00039 0.00033 1.81250 A9 2.30734 0.00006 -0.00056 -0.00006 -0.00061 2.30673 A10 2.06882 0.00032 0.00011 0.00040 0.00052 2.06934 A11 1.97232 -0.00041 -0.00065 -0.00004 -0.00071 1.97161 A12 2.24204 0.00008 0.00054 -0.00034 0.00020 2.24224 A13 1.96713 0.00005 0.00014 -0.00065 -0.00054 1.96659 A14 2.16727 0.00045 0.00038 0.00216 0.00255 2.16981 A15 2.14878 -0.00050 -0.00053 -0.00148 -0.00201 2.14678 A16 1.86646 0.00000 -0.00043 0.00004 -0.00037 1.86609 A17 2.23843 -0.00008 0.00043 -0.00018 0.00024 2.23868 A18 2.17826 0.00007 0.00000 0.00015 0.00015 2.17840 A19 2.04115 0.00013 0.00009 -0.00004 0.00006 2.04122 A20 2.12982 -0.00011 -0.00023 -0.00009 -0.00034 2.12948 A21 2.11207 -0.00002 0.00014 0.00017 0.00031 2.11238 A22 1.80146 0.00008 0.00049 -0.00054 -0.00005 1.80141 A23 2.11662 -0.00016 0.00014 -0.00047 -0.00036 2.11627 D1 -0.00643 0.00032 0.00423 0.00046 0.00470 -0.00173 D2 -3.13944 0.00013 0.00221 -0.00099 0.00122 -3.13823 D3 3.13903 0.00011 0.00108 0.00080 0.00189 3.14092 D4 0.00602 -0.00008 -0.00094 -0.00065 -0.00159 0.00443 D5 0.00669 -0.00032 -0.00312 -0.00308 -0.00620 0.00049 D6 -3.13889 -0.00010 0.00012 -0.00343 -0.00331 3.14099 D7 -0.00404 0.00002 -0.00058 -0.00007 -0.00064 -0.00468 D8 -3.12778 -0.00004 -0.00045 -0.00238 -0.00281 -3.13059 D9 3.13921 0.00001 -0.00110 0.00023 -0.00086 3.13834 D10 0.01546 -0.00004 -0.00097 -0.00207 -0.00303 0.01243 D11 0.00654 -0.00013 -0.00019 -0.00384 -0.00402 0.00251 D12 -3.13678 -0.00012 0.00034 -0.00415 -0.00379 -3.14058 D13 -0.00352 0.00005 0.00013 0.00152 0.00165 -0.00187 D14 -3.13971 -0.00004 0.00021 -0.00285 -0.00264 3.14083 D15 3.13710 0.00007 0.00150 -0.00012 0.00139 3.13849 D16 0.00092 -0.00002 0.00158 -0.00450 -0.00290 -0.00199 D17 0.00540 -0.00015 -0.00082 -0.00490 -0.00571 -0.00031 D18 -3.14062 0.00014 0.00026 0.00198 0.00225 -3.13836 D19 -3.13492 -0.00017 -0.00264 -0.00274 -0.00536 -3.14029 D20 0.00224 0.00011 -0.00156 0.00414 0.00260 0.00484 D21 0.00311 -0.00017 -0.00333 0.00235 -0.00097 0.00214 D22 3.13650 0.00001 -0.00138 0.00374 0.00236 3.13886 D23 -3.13956 -0.00015 -0.00177 0.00051 -0.00127 -3.14083 D24 -0.00617 0.00003 0.00018 0.00190 0.00206 -0.00411 D25 0.00233 0.00002 0.00055 0.00118 0.00176 0.00409 D26 3.12627 0.00007 0.00042 0.00346 0.00389 3.13016 D27 3.13757 0.00013 0.00045 0.00632 0.00680 -3.13881 D28 -0.02167 0.00019 0.00032 0.00860 0.00894 -0.01274 D29 -0.00458 0.00021 0.00086 0.00472 0.00557 0.00098 D30 -3.14011 0.00010 0.00095 -0.00019 0.00075 -3.13936 D31 -0.00661 0.00017 0.00083 0.00587 0.00670 0.00009 D32 3.13935 -0.00011 -0.00024 -0.00093 -0.00115 3.13820 Item Value Threshold Converged? Maximum Force 0.001524 0.002500 YES RMS Force 0.000450 0.001667 YES Maximum Displacement 0.008576 0.010000 YES RMS Displacement 0.001980 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3624 -DE/DX = -0.0006 ! ! R2 R(1,8) 1.3269 -DE/DX = 0.0004 ! ! R3 R(1,11) 1.0826 -DE/DX = -0.0009 ! ! R4 R(2,7) 1.3727 -DE/DX = -0.0003 ! ! R5 R(2,9) 1.2946 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.0917 -DE/DX = -0.0015 ! ! R7 R(3,4) 1.3787 -DE/DX = 0.0009 ! ! R8 R(3,5) 1.4534 -DE/DX = -0.0015 ! ! R9 R(3,6) 1.3807 -DE/DX = -0.0004 ! ! R10 R(4,7) 1.3779 -DE/DX = -0.0013 ! ! R11 R(4,8) 1.3619 -DE/DX = -0.0004 ! ! R12 R(5,9) 1.4152 -DE/DX = 0.001 ! ! R13 R(5,10) 1.224 -DE/DX = -0.0003 ! ! R14 R(6,13) 1.0116 -DE/DX = -0.0006 ! ! R15 R(7,14) 1.013 -DE/DX = -0.0015 ! ! A1 A(6,1,8) 113.0071 -DE/DX = 0.0002 ! ! A2 A(6,1,11) 122.2501 -DE/DX = 0.0002 ! ! A3 A(8,1,11) 124.7424 -DE/DX = -0.0003 ! ! A4 A(7,2,9) 126.564 -DE/DX = -0.0001 ! ! A5 A(7,2,12) 114.2912 -DE/DX = 0.0001 ! ! A6 A(9,2,12) 119.1448 -DE/DX = 0.0 ! ! A7 A(4,3,5) 123.9692 -DE/DX = -0.0002 ! ! A8 A(4,3,6) 103.8297 -DE/DX = 0.0002 ! ! A9 A(5,3,6) 132.201 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 118.5345 -DE/DX = 0.0003 ! ! A11 A(3,4,8) 113.0053 -DE/DX = -0.0004 ! ! A12 A(7,4,8) 128.4593 -DE/DX = 0.0001 ! ! A13 A(3,5,9) 112.708 -DE/DX = 0.0001 ! ! A14 A(3,5,10) 124.1752 -DE/DX = 0.0004 ! ! A15 A(9,5,10) 123.1163 -DE/DX = -0.0005 ! ! A16 A(1,6,3) 106.9404 -DE/DX = 0.0 ! ! A17 A(1,6,13) 128.2527 -DE/DX = -0.0001 ! ! A18 A(3,6,13) 124.805 -DE/DX = 0.0001 ! ! A19 A(2,7,4) 116.9495 -DE/DX = 0.0001 ! ! A20 A(2,7,14) 122.0294 -DE/DX = -0.0001 ! ! A21 A(4,7,14) 121.013 -DE/DX = 0.0 ! ! A22 A(1,8,4) 103.216 -DE/DX = 0.0001 ! ! A23 A(2,9,5) 121.2735 -DE/DX = -0.0002 ! ! D1 D(8,1,6,3) -0.3685 -DE/DX = 0.0003 ! ! D2 D(8,1,6,13) -179.8769 -DE/DX = 0.0001 ! ! D3 D(11,1,6,3) 179.8532 -DE/DX = 0.0001 ! ! D4 D(11,1,6,13) 0.3448 -DE/DX = -0.0001 ! ! D5 D(6,1,8,4) 0.3831 -DE/DX = -0.0003 ! ! D6 D(11,1,8,4) 180.155 -DE/DX = -0.0001 ! ! D7 D(9,2,7,4) -0.2315 -DE/DX = 0.0 ! ! D8 D(9,2,7,14) -179.2088 -DE/DX = 0.0 ! ! D9 D(12,2,7,4) 179.8633 -DE/DX = 0.0 ! ! D10 D(12,2,7,14) 0.886 -DE/DX = 0.0 ! ! D11 D(7,2,9,5) 0.3745 -DE/DX = -0.0001 ! ! D12 D(12,2,9,5) -179.7244 -DE/DX = -0.0001 ! ! D13 D(5,3,4,7) -0.2019 -DE/DX = 0.0001 ! ! D14 D(5,3,4,8) 180.1078 -DE/DX = 0.0 ! ! D15 D(6,3,4,7) 179.7428 -DE/DX = 0.0001 ! ! D16 D(6,3,4,8) 0.0525 -DE/DX = 0.0 ! ! D17 D(4,3,5,9) 0.3095 -DE/DX = -0.0001 ! ! D18 D(4,3,5,10) -179.944 -DE/DX = 0.0001 ! ! D19 D(6,3,5,9) -179.618 -DE/DX = -0.0002 ! ! D20 D(6,3,5,10) 0.1285 -DE/DX = 0.0001 ! ! D21 D(4,3,6,1) 0.1783 -DE/DX = -0.0002 ! ! D22 D(4,3,6,13) 179.7082 -DE/DX = 0.0 ! ! D23 D(5,3,6,1) -179.8836 -DE/DX = -0.0001 ! ! D24 D(5,3,6,13) -0.3538 -DE/DX = 0.0 ! ! D25 D(3,4,7,2) 0.1338 -DE/DX = 0.0 ! ! D26 D(3,4,7,14) 179.1222 -DE/DX = 0.0001 ! ! D27 D(8,4,7,2) -180.2303 -DE/DX = 0.0001 ! ! D28 D(8,4,7,14) -1.2419 -DE/DX = 0.0002 ! ! D29 D(3,4,8,1) -0.2627 -DE/DX = 0.0002 ! ! D30 D(7,4,8,1) -179.9153 -DE/DX = 0.0001 ! ! D31 D(3,5,9,2) -0.3788 -DE/DX = 0.0002 ! ! D32 D(10,5,9,2) 179.8716 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.399246 0.000000 3 C 2.204224 2.658681 0.000000 4 C 2.107547 2.344668 1.378731 0.000000 5 C 3.639833 2.362422 1.453398 2.500511 0.000000 6 N 1.362370 4.010586 1.380713 2.171945 2.591275 7 N 3.461555 1.372699 2.369519 1.377932 2.849043 8 N 1.326900 3.653819 2.285470 1.361908 3.668999 9 N 4.511264 1.294611 2.388139 2.774824 1.415206 10 O 4.338311 3.484224 2.368395 3.622805 1.224044 11 H 1.082592 5.475469 3.238528 3.161349 4.640279 12 H 5.403501 1.091692 3.749364 3.305678 3.352197 13 H 2.141443 4.772514 2.126976 3.152694 2.944699 14 H 3.964237 2.094171 3.296939 2.088863 3.861353 6 7 8 9 10 6 N 0.000000 7 N 3.480153 0.000000 8 N 2.242721 2.467357 0.000000 9 N 3.740251 2.382780 4.128658 0.000000 10 O 3.068464 4.073074 4.652715 2.322480 0.000000 11 H 2.145252 4.485324 2.137743 5.581342 5.213703 12 H 5.094231 2.075822 4.529890 2.060201 4.378580 13 H 1.011561 4.410639 3.217068 4.274469 3.010473 14 H 4.260564 1.013033 2.754152 3.285343 5.085269 11 12 13 14 11 H 0.000000 12 H 6.466445 0.000000 13 H 2.569212 5.864103 0.000000 14 H 4.887672 2.363033 5.238136 0.000000 Framework group C1[X(C5H4N4O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417421 0.319332 0.000882 2 6 0 1.633181 -1.397053 -0.000669 3 6 0 -0.221292 0.508073 0.000741 4 6 0 -0.635977 -0.806817 0.001823 5 6 0 1.172504 0.920016 0.001645 6 7 0 -1.400630 1.226071 -0.002528 7 7 0 0.320545 -1.798662 -0.000377 8 7 0 -1.991607 -0.937385 -0.001722 9 7 0 2.066443 -0.177097 -0.003284 10 8 0 1.544856 2.086051 0.001680 11 1 0 -3.457948 0.618178 0.001710 12 1 0 2.353743 -2.217164 -0.000065 13 1 0 -1.461891 2.235771 0.000149 14 1 0 0.058022 -2.776988 0.013620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3890444 1.5444176 0.9380262 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10641 -14.41669 -14.41439 -14.34551 -14.32822 Alpha occ. eigenvalues -- -10.28752 -10.28532 -10.27649 -10.26970 -10.23162 Alpha occ. eigenvalues -- -1.05384 -1.01817 -1.00053 -0.90983 -0.88620 Alpha occ. eigenvalues -- -0.78467 -0.68161 -0.66100 -0.64026 -0.61057 Alpha occ. eigenvalues -- -0.55791 -0.53089 -0.48832 -0.48078 -0.46772 Alpha occ. eigenvalues -- -0.45031 -0.41948 -0.40181 -0.38476 -0.31041 Alpha occ. eigenvalues -- -0.30941 -0.28412 -0.27864 -0.24087 -0.23032 Alpha virt. eigenvalues -- -0.03382 -0.00919 0.03581 0.05711 0.07215 Alpha virt. eigenvalues -- 0.11580 0.13087 0.15436 0.19152 0.19992 Alpha virt. eigenvalues -- 0.23102 0.25192 0.27614 0.30510 0.32297 Alpha virt. eigenvalues -- 0.33967 0.37273 0.43245 0.45976 0.48792 Alpha virt. eigenvalues -- 0.52745 0.53647 0.55186 0.56436 0.57706 Alpha virt. eigenvalues -- 0.58191 0.61303 0.61442 0.61856 0.64229 Alpha virt. eigenvalues -- 0.66608 0.68758 0.69048 0.75099 0.75247 Alpha virt. eigenvalues -- 0.76118 0.78055 0.80990 0.81823 0.81964 Alpha virt. eigenvalues -- 0.83561 0.84546 0.87382 0.88373 0.90385 Alpha virt. eigenvalues -- 0.92419 0.96089 1.01108 1.04035 1.05342 Alpha virt. eigenvalues -- 1.06680 1.09896 1.15868 1.19294 1.20953 Alpha virt. eigenvalues -- 1.24992 1.29617 1.31704 1.34706 1.38528 Alpha virt. eigenvalues -- 1.39163 1.42282 1.42918 1.44752 1.45612 Alpha virt. eigenvalues -- 1.46311 1.47886 1.49823 1.58630 1.64702 Alpha virt. eigenvalues -- 1.70875 1.76404 1.77449 1.80422 1.83190 Alpha virt. eigenvalues -- 1.87350 1.87379 1.93750 1.95982 1.96330 Alpha virt. eigenvalues -- 2.00900 2.02803 2.07453 2.09469 2.11168 Alpha virt. eigenvalues -- 2.16705 2.17822 2.20088 2.23433 2.23866 Alpha virt. eigenvalues -- 2.24316 2.31649 2.37169 2.38978 2.44237 Alpha virt. eigenvalues -- 2.45793 2.53850 2.55200 2.56105 2.60618 Alpha virt. eigenvalues -- 2.64422 2.68673 2.69975 2.70894 2.72146 Alpha virt. eigenvalues -- 2.80427 2.87646 2.92194 2.96321 3.01331 Alpha virt. eigenvalues -- 3.07212 3.27548 3.44606 3.91319 3.93714 Alpha virt. eigenvalues -- 4.02689 4.13360 4.17478 4.24087 4.27592 Alpha virt. eigenvalues -- 4.31820 4.53204 4.78416 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.235104 2 C 0.234695 3 C 0.238372 4 C 0.467192 5 C 0.554980 6 N -0.647268 7 N -0.667581 8 N -0.491166 9 N -0.469496 10 O -0.511122 11 H 0.176630 12 H 0.169819 13 H 0.359370 14 H 0.350470 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.411734 2 C 0.404514 3 C 0.238372 4 C 0.467192 5 C 0.554980 6 N -0.287898 7 N -0.317111 8 N -0.491166 9 N -0.469496 10 O -0.511122 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1150.9317 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8163 Y= -2.7105 Z= 0.0343 Tot= 4.6810 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H4N4O1\MILO\21-Oct-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\hypoxanthine_149159\\0,1\C,0.2845826 222,2.4039104582,0.2934729043\C,0.9492450705,-1.9007004977,-0.32451694 46\C,-0.4367027002,0.3322752914,0.0774165779\C,0.935546001,0.424018592 5,-0.0196244924\C,-1.176859911,-0.9139640745,-0.029447094\N,-0.8408438 013,1.6361973572,0.2843625171\N,1.6594080026,-0.7300775547,-0.22646627 94\N,1.3946532005,1.6990351774,0.115829407\N,-0.3357092691,-2.03277252 14,-0.2381110525\O,-2.3949696232,-0.9996362677,0.0551291647\H,0.251083 1117,3.4764752695,0.4366069851\H,1.5648462807,-2.7868830736,-0.4903685 061\H,-1.8016875375,1.9320151423,0.3962814398\H,2.6680917064,-0.704433 0255,-0.3166610897\\Version=IA64L-G03RevC.02\State=1-A\HF=-487.1736159 \RMSD=8.484e-09\RMSF=8.572e-04\Dipole=1.3978462,1.1985757,0.034216\PG= C01 [X(C5H4N4O1)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 2 minutes 38.2 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 22:38:01 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-14395.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-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 ------------------------------------------------- ------------------- hypoxanthine_149159 ------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.2845826222,2.4039104582,0.2934729043 C,0,0.9492450705,-1.9007004977,-0.3245169446 C,0,-0.4367027002,0.3322752914,0.0774165779 C,0,0.935546001,0.4240185925,-0.0196244924 C,0,-1.176859911,-0.9139640745,-0.029447094 N,0,-0.8408438013,1.6361973572,0.2843625171 N,0,1.6594080026,-0.7300775547,-0.2264662794 N,0,1.3946532005,1.6990351774,0.115829407 N,0,-0.3357092691,-2.0327725214,-0.2381110525 O,0,-2.3949696232,-0.9996362677,0.0551291647 H,0,0.2510831117,3.4764752695,0.4366069851 H,0,1.5648462807,-2.7868830736,-0.4903685061 H,0,-1.8016875375,1.9320151423,0.3962814398 H,0,2.6680917064,-0.7044330255,-0.3166610897 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.399246 0.000000 3 C 2.204224 2.658681 0.000000 4 C 2.107547 2.344668 1.378731 0.000000 5 C 3.639833 2.362422 1.453398 2.500511 0.000000 6 N 1.362370 4.010586 1.380713 2.171945 2.591275 7 N 3.461555 1.372699 2.369519 1.377932 2.849043 8 N 1.326900 3.653819 2.285470 1.361908 3.668999 9 N 4.511264 1.294611 2.388139 2.774824 1.415206 10 O 4.338311 3.484224 2.368395 3.622805 1.224044 11 H 1.082592 5.475469 3.238528 3.161349 4.640279 12 H 5.403501 1.091692 3.749364 3.305678 3.352197 13 H 2.141443 4.772514 2.126976 3.152694 2.944699 14 H 3.964237 2.094171 3.296939 2.088863 3.861353 6 7 8 9 10 6 N 0.000000 7 N 3.480153 0.000000 8 N 2.242721 2.467357 0.000000 9 N 3.740251 2.382780 4.128658 0.000000 10 O 3.068464 4.073074 4.652715 2.322480 0.000000 11 H 2.145252 4.485324 2.137743 5.581342 5.213703 12 H 5.094231 2.075822 4.529890 2.060201 4.378580 13 H 1.011561 4.410639 3.217068 4.274469 3.010473 14 H 4.260564 1.013033 2.754152 3.285343 5.085269 11 12 13 14 11 H 0.000000 12 H 6.466445 0.000000 13 H 2.569212 5.864103 0.000000 14 H 4.887672 2.363033 5.238136 0.000000 Framework group C1[X(C5H4N4O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417421 0.319332 0.000882 2 6 0 1.633181 -1.397053 -0.000669 3 6 0 -0.221292 0.508073 0.000741 4 6 0 -0.635977 -0.806817 0.001823 5 6 0 1.172504 0.920016 0.001645 6 7 0 -1.400630 1.226071 -0.002528 7 7 0 0.320545 -1.798662 -0.000377 8 7 0 -1.991607 -0.937385 -0.001722 9 7 0 2.066443 -0.177097 -0.003284 10 8 0 1.544856 2.086051 0.001680 11 1 0 -3.457948 0.618178 0.001710 12 1 0 2.353743 -2.217164 -0.000065 13 1 0 -1.461891 2.235771 0.000149 14 1 0 0.058022 -2.776988 0.013620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3890444 1.5444176 0.9380262 110 basis functions, 174 primitive gaussians, 110 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.3929589236 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -483.960146592 A.U. after 13 cycles Convg = 0.3836D-08 -V/T = 2.0077 S**2 = 0.0000 NROrb= 110 NOA= 35 NOB= 35 NVA= 75 NVB= 75 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 = 87.9297 Anisotropy = 88.3234 XX= 32.5542 YX= -17.4391 ZX= 0.2606 XY= 2.7773 YY= 84.4248 ZY= -0.0309 XZ= 0.4245 YZ= -0.3599 ZZ= 146.8102 Eigenvalues: 31.5372 85.4401 146.8120 2 C Isotropic = 81.9426 Anisotropy = 101.5847 XX= 28.8192 YX= 18.0467 ZX= 0.0149 XY= 63.8272 YY= 67.3431 ZY= 0.0813 XZ= 0.0227 YZ= 0.1904 ZZ= 149.6654 Eigenvalues: 2.8389 93.3231 149.6657 3 C Isotropic = 102.5701 Anisotropy = 95.4027 XX= 63.9732 YX= 14.7433 ZX= -0.1481 XY= 5.5523 YY= 77.5664 ZY= 0.1740 XZ= -0.5465 YZ= -0.1770 ZZ= 166.1706 Eigenvalues: 58.5553 82.9830 166.1718 4 C Isotropic = 81.2493 Anisotropy = 98.5422 XX= 44.8115 YX= 32.9204 ZX= -0.0906 XY= 3.4711 YY= 51.9943 ZY= -0.0032 XZ= 0.2585 YZ= 0.7968 ZZ= 146.9422 Eigenvalues: 29.8558 66.9481 146.9441 5 C Isotropic = 64.8639 Anisotropy = 90.3974 XX= -8.5903 YX= 40.9715 ZX= 0.2336 XY= 37.1765 YY= 78.0536 ZY= -0.2041 XZ= 0.1819 YZ= 0.0150 ZZ= 125.1285 Eigenvalues: -23.6088 93.0717 125.1289 6 N Isotropic = 137.7080 Anisotropy = 105.4261 XX= 134.0342 YX= 31.1516 ZX= -0.0928 XY= 39.4723 YY= 71.0983 ZY= 0.0046 XZ= -0.2575 YZ= -0.1575 ZZ= 207.9914 Eigenvalues: 55.2676 149.8643 207.9920 7 N Isotropic = 154.9522 Anisotropy = 101.4211 XX= 177.0420 YX= -24.3439 ZX= 0.2344 XY= 2.2618 YY= 65.2503 ZY= 0.9007 XZ= -0.5547 YZ= -0.0110 ZZ= 222.5642 Eigenvalues: 64.1691 178.1211 222.5663 8 N Isotropic = 40.7001 Anisotropy = 314.3815 XX= -102.6407 YX= 57.8882 ZX= -0.1761 XY= 70.0576 YY= -25.5460 ZY= -0.2190 XZ= -0.4914 YZ= -0.3300 ZZ= 250.2870 Eigenvalues: -138.7823 10.5949 250.2878 9 N Isotropic = 7.5872 Anisotropy = 355.0339 XX= -37.7770 YX= 0.1167 ZX= 0.7918 XY= 4.8315 YY= -183.7364 ZY= -0.2110 XZ= 0.3271 YZ= -0.6703 ZZ= 244.2749 Eigenvalues: -183.7788 -37.7362 244.2765 10 O Isotropic = -97.2618 Anisotropy = 707.4937 XX= -182.6583 YX= -32.2099 ZX= 1.0482 XY= -43.5079 YY= -483.5242 ZY= -1.1470 XZ= 0.4439 YZ= -1.7728 ZZ= 374.3970 Eigenvalues: -488.2171 -177.9691 374.4007 11 H Isotropic = 24.6016 Anisotropy = 6.3628 XX= 28.7725 YX= 0.2309 ZX= 0.0086 XY= -1.4184 YY= 23.8767 ZY= 0.0000 XZ= 0.0285 YZ= -0.0184 ZZ= 21.1556 Eigenvalues: 21.1555 23.8058 28.8435 12 H Isotropic = 23.5584 Anisotropy = 7.3964 XX= 27.7105 YX= -1.0949 ZX= -0.0178 XY= -2.4764 YY= 24.3950 ZY= -0.0028 XZ= -0.0073 YZ= 0.0082 ZZ= 18.5697 Eigenvalues: 18.5696 23.6162 28.4893 13 H Isotropic = 23.5647 Anisotropy = 11.6200 XX= 22.3962 YX= 0.0467 ZX= 0.0094 XY= -0.0196 YY= 31.3114 ZY= 0.0004 XZ= -0.0046 YZ= 0.0380 ZZ= 16.9866 Eigenvalues: 16.9866 22.3962 31.3114 14 H Isotropic = 24.7144 Anisotropy = 9.5426 XX= 24.0791 YX= 1.6615 ZX= -0.0210 XY= 2.0654 YY= 30.5779 ZY= -0.0662 XZ= -0.0197 YZ= -0.2233 ZZ= 19.4861 Eigenvalues: 19.4842 23.5828 31.0761 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08124 -14.41266 -14.40515 -14.33696 -14.31893 Alpha occ. eigenvalues -- -10.28254 -10.28149 -10.27123 -10.26751 -10.23186 Alpha occ. eigenvalues -- -1.10561 -1.06976 -1.04200 -0.95287 -0.92786 Alpha occ. eigenvalues -- -0.81930 -0.70990 -0.68928 -0.66843 -0.63376 Alpha occ. eigenvalues -- -0.58387 -0.55708 -0.51499 -0.50750 -0.48550 Alpha occ. eigenvalues -- -0.46907 -0.43994 -0.41065 -0.40636 -0.32469 Alpha occ. eigenvalues -- -0.31181 -0.29756 -0.28147 -0.24897 -0.23940 Alpha virt. eigenvalues -- -0.02561 0.00039 0.04997 0.09387 0.10870 Alpha virt. eigenvalues -- 0.14478 0.16192 0.16734 0.21253 0.22378 Alpha virt. eigenvalues -- 0.25041 0.27893 0.33038 0.36026 0.37064 Alpha virt. eigenvalues -- 0.38321 0.44273 0.53441 0.56128 0.66700 Alpha virt. eigenvalues -- 0.71620 0.71662 0.72291 0.74613 0.77634 Alpha virt. eigenvalues -- 0.77876 0.79110 0.80908 0.82023 0.86241 Alpha virt. eigenvalues -- 0.87382 0.89146 0.89261 1.00220 1.05406 Alpha virt. eigenvalues -- 1.06012 1.12338 1.12405 1.13395 1.15427 Alpha virt. eigenvalues -- 1.20886 1.21634 1.27573 1.31236 1.35538 Alpha virt. eigenvalues -- 1.38228 1.40200 1.43493 1.49132 1.53204 Alpha virt. eigenvalues -- 1.61279 1.63037 1.65532 1.70613 1.76149 Alpha virt. eigenvalues -- 1.82484 1.97694 2.01072 2.01513 2.04435 Alpha virt. eigenvalues -- 2.13343 2.15739 2.24306 2.27102 2.48226 Alpha virt. eigenvalues -- 2.52877 2.60015 2.64931 2.67292 2.71744 Alpha virt. eigenvalues -- 2.82152 2.88188 2.92972 3.16584 3.56822 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.383276 2 C 0.405850 3 C 0.239699 4 C 0.552882 5 C 0.649800 6 N -0.744326 7 N -0.759617 8 N -0.576676 9 N -0.599059 10 O -0.505786 11 H 0.196181 12 H 0.196877 13 H 0.282580 14 H 0.278320 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.579457 2 C 0.602727 3 C 0.239699 4 C 0.552882 5 C 0.649800 6 N -0.461746 7 N -0.481297 8 N -0.576676 9 N -0.599059 10 O -0.505786 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1151.9759 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7692 Y= -2.4105 Z= 0.0394 Tot= 4.4743 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H4N4O1\MILO\21-Oct-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\hypoxanthine_149159\\ 0,1\C,0,0.2845826222,2.4039104582,0.2934729043\C,0,0.9492450705,-1.900 7004977,-0.3245169446\C,0,-0.4367027002,0.3322752914,0.0774165779\C,0, 0.935546001,0.4240185925,-0.0196244924\C,0,-1.176859911,-0.9139640745, -0.029447094\N,0,-0.8408438013,1.6361973572,0.2843625171\N,0,1.6594080 026,-0.7300775547,-0.2264662794\N,0,1.3946532005,1.6990351774,0.115829 407\N,0,-0.3357092691,-2.0327725214,-0.2381110525\O,0,-2.3949696232,-0 .9996362677,0.0551291647\H,0,0.2510831117,3.4764752695,0.4366069851\H, 0,1.5648462807,-2.7868830736,-0.4903685061\H,0,-1.8016875375,1.9320151 423,0.3962814398\H,0,2.6680917064,-0.7044330255,-0.3166610897\\Version =IA64L-G03RevC.02\State=1-A\HF=-483.9601466\RMSD=3.836e-09\Dipole=1.27 90935,1.2086187,0.0428618\PG=C01 [X(C5H4N4O1)]\\@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 22.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 22:38:24 2006.