Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-8409.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 8410. 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) --------------------------------- -------------- guanine_149248 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2265 2.7017 0.3988 C -0.8788 0.6612 0.1633 C 0.514 0.719 0.0642 C -1.4745 -0.589 0.0324 C 0.5975 -1.5588 -0.2713 N 1.2889 -2.6145 -0.4765 N -1.3121 1.9092 0.3733 N 1.2149 -0.4005 -0.1463 N 0.9035 1.9933 0.2114 N -0.6961 -1.6311 -0.1855 O -2.6834 -0.7329 0.1214 H -0.2522 3.7121 0.542 H 2.2221 -2.5782 -0.4196 H 0.8697 -3.4247 -0.6822 H -2.2338 2.1907 0.4856 H 2.1469 -0.3575 -0.2113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.3443 estimate D2E/DX2 ! ! R2 R(1,9) 1.3468 estimate D2E/DX2 ! ! R3 R(1,12) 1.0208 estimate D2E/DX2 ! ! R4 R(2,3) 1.3975 estimate D2E/DX2 ! ! R5 R(2,4) 1.391 estimate D2E/DX2 ! ! R6 R(2,7) 1.3377 estimate D2E/DX2 ! ! R7 R(3,8) 1.3375 estimate D2E/DX2 ! ! R8 R(3,9) 1.3406 estimate D2E/DX2 ! ! R9 R(4,10) 1.3188 estimate D2E/DX2 ! ! R10 R(4,11) 1.2207 estimate D2E/DX2 ! ! R11 R(5,6) 1.2785 estimate D2E/DX2 ! ! R12 R(5,8) 1.3185 estimate D2E/DX2 ! ! R13 R(5,10) 1.2985 estimate D2E/DX2 ! ! R14 R(6,13) 0.9356 estimate D2E/DX2 ! ! R15 R(6,14) 0.9351 estimate D2E/DX2 ! ! R16 R(7,15) 0.9702 estimate D2E/DX2 ! ! R17 R(8,16) 0.9353 estimate D2E/DX2 ! ! A1 A(7,1,9) 111.3972 estimate D2E/DX2 ! ! A2 A(7,1,12) 124.4595 estimate D2E/DX2 ! ! A3 A(9,1,12) 124.1432 estimate D2E/DX2 ! ! A4 A(3,2,4) 117.2126 estimate D2E/DX2 ! ! A5 A(3,2,7) 107.18 estimate D2E/DX2 ! ! A6 A(4,2,7) 135.6074 estimate D2E/DX2 ! ! A7 A(2,3,8) 119.9219 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.7287 estimate D2E/DX2 ! ! A9 A(8,3,9) 131.3494 estimate D2E/DX2 ! ! A10 A(2,4,10) 118.2261 estimate D2E/DX2 ! ! A11 A(2,4,11) 121.5468 estimate D2E/DX2 ! ! A12 A(10,4,11) 120.2261 estimate D2E/DX2 ! ! A13 A(6,5,8) 119.1683 estimate D2E/DX2 ! ! A14 A(6,5,10) 120.224 estimate D2E/DX2 ! ! A15 A(8,5,10) 120.6076 estimate D2E/DX2 ! ! A16 A(5,6,13) 119.8395 estimate D2E/DX2 ! ! A17 A(5,6,14) 120.5498 estimate D2E/DX2 ! ! A18 A(13,6,14) 119.6107 estimate D2E/DX2 ! ! A19 A(1,7,2) 106.9414 estimate D2E/DX2 ! ! A20 A(1,7,15) 126.4341 estimate D2E/DX2 ! ! A21 A(2,7,15) 126.6245 estimate D2E/DX2 ! ! A22 A(3,8,5) 120.3214 estimate D2E/DX2 ! ! A23 A(3,8,16) 119.6485 estimate D2E/DX2 ! ! A24 A(5,8,16) 120.0284 estimate D2E/DX2 ! ! A25 A(1,9,3) 105.7525 estimate D2E/DX2 ! ! A26 A(4,10,5) 123.7055 estimate D2E/DX2 ! ! D1 D(9,1,7,2) -0.0844 estimate D2E/DX2 ! ! D2 D(9,1,7,15) 179.9428 estimate D2E/DX2 ! ! D3 D(12,1,7,2) 179.9294 estimate D2E/DX2 ! ! D4 D(12,1,7,15) -0.0435 estimate D2E/DX2 ! ! D5 D(7,1,9,3) -0.0034 estimate D2E/DX2 ! ! D6 D(12,1,9,3) 179.9828 estimate D2E/DX2 ! ! D7 D(4,2,3,8) -0.087 estimate D2E/DX2 ! ! D8 D(4,2,3,9) 179.8668 estimate D2E/DX2 ! ! D9 D(7,2,3,8) 179.906 estimate D2E/DX2 ! ! D10 D(7,2,3,9) -0.1402 estimate D2E/DX2 ! ! D11 D(3,2,4,10) -0.5157 estimate D2E/DX2 ! ! D12 D(3,2,4,11) 179.117 estimate D2E/DX2 ! ! D13 D(7,2,4,10) 179.4939 estimate D2E/DX2 ! ! D14 D(7,2,4,11) -0.8735 estimate D2E/DX2 ! ! D15 D(3,2,7,1) 0.1338 estimate D2E/DX2 ! ! D16 D(3,2,7,15) -179.8935 estimate D2E/DX2 ! ! D17 D(4,2,7,1) -179.8751 estimate D2E/DX2 ! ! D18 D(4,2,7,15) 0.0976 estimate D2E/DX2 ! ! D19 D(2,3,8,5) 0.5232 estimate D2E/DX2 ! ! D20 D(2,3,8,16) -179.9507 estimate D2E/DX2 ! ! D21 D(9,3,8,5) -179.4185 estimate D2E/DX2 ! ! D22 D(9,3,8,16) 0.1076 estimate D2E/DX2 ! ! D23 D(2,3,9,1) 0.087 estimate D2E/DX2 ! ! D24 D(8,3,9,1) -179.9663 estimate D2E/DX2 ! ! D25 D(2,4,10,5) 0.736 estimate D2E/DX2 ! ! D26 D(11,4,10,5) -178.9017 estimate D2E/DX2 ! ! D27 D(8,5,6,13) 8.3544 estimate D2E/DX2 ! ! D28 D(8,5,6,14) -171.7324 estimate D2E/DX2 ! ! D29 D(10,5,6,13) -171.5317 estimate D2E/DX2 ! ! D30 D(10,5,6,14) 8.3815 estimate D2E/DX2 ! ! D31 D(6,5,8,3) 179.7673 estimate D2E/DX2 ! ! D32 D(6,5,8,16) 0.2429 estimate D2E/DX2 ! ! D33 D(10,5,8,3) -0.3471 estimate D2E/DX2 ! ! D34 D(10,5,8,16) -179.8715 estimate D2E/DX2 ! ! D35 D(6,5,10,4) 179.5773 estimate D2E/DX2 ! ! D36 D(8,5,10,4) -0.3071 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 89 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.155132 0.000000 3 C 2.142754 1.397517 0.000000 4 C 3.538426 1.391040 2.380338 0.000000 5 C 4.390885 2.701248 2.303889 2.307798 0.000000 6 N 5.596836 3.979759 3.464830 3.463814 1.278532 7 N 1.344334 1.337667 2.201536 2.526577 4.011123 8 N 3.463873 2.367834 1.337479 2.701914 1.318509 9 N 1.346792 2.225623 1.340604 3.514996 3.597784 10 N 4.397168 2.325872 2.655120 1.318848 1.298457 11 O 4.231995 2.280757 3.512072 1.220683 3.405970 12 H 1.020821 3.137520 3.126340 4.500352 5.400540 13 H 5.877309 4.522064 3.744756 4.222093 1.923667 14 H 6.316882 4.524014 4.225386 3.747949 1.929900 15 H 2.073140 2.068640 3.145454 2.916961 4.758982 16 H 3.919688 3.214488 1.975124 3.636966 1.961469 6 7 8 9 10 6 N 0.000000 7 N 5.286892 0.000000 8 N 2.239711 3.462720 0.000000 9 N 4.674779 2.223099 2.440327 0.000000 10 N 2.234274 3.636679 2.273287 3.981523 0.000000 11 O 4.435884 2.987409 3.921594 4.506231 2.202342 12 H 6.590766 2.098165 4.420364 2.097430 5.410738 13 H 0.935638 5.766803 2.414854 4.799529 3.076962 14 H 0.935128 5.858739 3.090653 5.491301 2.432168 15 H 6.035313 0.970250 4.359719 3.155440 4.173853 16 H 2.429104 4.176645 0.935253 2.692764 3.115345 11 12 13 14 15 11 O 0.000000 12 H 5.083863 0.000000 13 H 5.268941 6.827497 0.000000 14 H 4.529468 7.327431 1.616944 0.000000 15 H 2.980305 2.498915 6.589146 6.521364 0.000000 16 H 4.856276 4.783805 2.231715 3.355697 5.115616 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.622848 -0.747658 0.004727 2 6 0 -0.827128 0.443966 0.000804 3 6 0 -0.486367 -0.911368 -0.001801 4 6 0 0.217501 1.362521 0.000465 5 6 0 1.751070 -0.362035 0.002228 6 7 0 2.973972 -0.735065 0.002284 7 7 0 -2.162877 0.515535 0.002962 8 7 0 0.800517 -1.275733 -0.006235 9 7 0 -1.612697 -1.638408 0.001913 10 7 0 1.453229 0.901787 0.008189 11 8 0 0.010232 2.565399 -0.013412 12 1 0 -3.611367 -1.002408 0.007606 13 1 0 3.185246 -1.638093 -0.121496 14 1 0 3.660868 -0.112299 0.123942 15 1 0 -2.699205 1.324075 0.003579 16 1 0 1.024229 -2.183833 -0.008666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0955968 1.1462770 0.7410477 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 610.4355142142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.484752832 A.U. after 16 cycles Convg = 0.7720D-08 -V/T = 2.0060 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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.05924 -14.40426 -14.39612 -14.36749 -14.32771 Alpha occ. eigenvalues -- -14.28456 -10.30541 -10.25255 -10.25124 -10.24126 Alpha occ. eigenvalues -- -10.20458 -1.07010 -1.03738 -0.99037 -0.96803 Alpha occ. eigenvalues -- -0.89380 -0.88342 -0.77345 -0.69441 -0.66924 Alpha occ. eigenvalues -- -0.65048 -0.61960 -0.60119 -0.57611 -0.53205 Alpha occ. eigenvalues -- -0.49909 -0.49036 -0.47042 -0.45410 -0.44132 Alpha occ. eigenvalues -- -0.37388 -0.37107 -0.34825 -0.28541 -0.28252 Alpha occ. eigenvalues -- -0.25343 -0.23730 -0.20763 -0.20641 Alpha virt. eigenvalues -- -0.00683 0.03240 0.05496 0.05981 0.09314 Alpha virt. eigenvalues -- 0.11306 0.13685 0.14858 0.19556 0.20122 Alpha virt. eigenvalues -- 0.23136 0.27031 0.28545 0.30909 0.33328 Alpha virt. eigenvalues -- 0.34581 0.37005 0.40430 0.42139 0.44058 Alpha virt. eigenvalues -- 0.49353 0.52255 0.54056 0.54388 0.56878 Alpha virt. eigenvalues -- 0.57765 0.58494 0.59453 0.62381 0.62694 Alpha virt. eigenvalues -- 0.63619 0.65288 0.67182 0.69260 0.71509 Alpha virt. eigenvalues -- 0.73334 0.73801 0.76046 0.78256 0.79734 Alpha virt. eigenvalues -- 0.79933 0.84271 0.84582 0.87221 0.87347 Alpha virt. eigenvalues -- 0.89238 0.90161 0.91470 0.93320 0.95057 Alpha virt. eigenvalues -- 0.95986 1.00133 1.04667 1.05336 1.08099 Alpha virt. eigenvalues -- 1.08696 1.10733 1.17644 1.19289 1.21202 Alpha virt. eigenvalues -- 1.25743 1.29636 1.31820 1.32955 1.34640 Alpha virt. eigenvalues -- 1.38575 1.40312 1.42327 1.44652 1.45640 Alpha virt. eigenvalues -- 1.47909 1.49854 1.50634 1.56897 1.58404 Alpha virt. eigenvalues -- 1.61449 1.63141 1.72263 1.75637 1.80974 Alpha virt. eigenvalues -- 1.82372 1.88004 1.91120 1.91451 1.94551 Alpha virt. eigenvalues -- 1.95201 1.99625 2.02219 2.03076 2.07777 Alpha virt. eigenvalues -- 2.09792 2.11631 2.16849 2.17497 2.18937 Alpha virt. eigenvalues -- 2.20537 2.22501 2.27090 2.28999 2.36412 Alpha virt. eigenvalues -- 2.39660 2.41907 2.44993 2.46965 2.50361 Alpha virt. eigenvalues -- 2.51287 2.54568 2.57260 2.57623 2.60084 Alpha virt. eigenvalues -- 2.64510 2.69908 2.75654 2.77511 2.78553 Alpha virt. eigenvalues -- 2.81375 2.82176 2.95101 2.98227 3.05511 Alpha virt. eigenvalues -- 3.08154 3.12849 3.24670 3.44205 3.64856 Alpha virt. eigenvalues -- 3.89001 3.97931 4.02110 4.17752 4.21969 Alpha virt. eigenvalues -- 4.25392 4.34399 4.42103 4.48528 4.63795 Alpha virt. eigenvalues -- 4.86971 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.213665 2 C 0.252100 3 C 0.489843 4 C 0.527221 5 C 0.691136 6 N -0.735839 7 N -0.636761 8 N -0.710278 9 N -0.516362 10 N -0.543391 11 O -0.554608 12 H 0.165434 13 H 0.332575 14 H 0.359863 15 H 0.347470 16 H 0.317933 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.379099 2 C 0.252100 3 C 0.489843 4 C 0.527221 5 C 0.691136 6 N -0.043401 7 N -0.289291 8 N -0.392345 9 N -0.516362 10 N -0.543391 11 O -0.554608 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1442.3706 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7210 Y= -5.3430 Z= 0.0214 Tot= 5.3915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.103343725 RMS 0.027480884 Step number 1 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02268 0.02326 0.02388 0.02415 0.02418 Eigenvalues --- 0.02450 0.02477 0.02577 0.02644 0.02875 Eigenvalues --- 0.03003 0.03299 0.03299 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22716 0.23522 Eigenvalues --- 0.24754 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.39945 0.44207 0.45265 0.50144 0.52318 Eigenvalues --- 0.53326 0.54822 0.56399 0.57290 0.60026 Eigenvalues --- 0.60870 0.61062 0.61156 0.61186 0.65879 Eigenvalues --- 0.73526 0.950811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=4.857D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.556D-01. Angle between NR and scaled steps= 15.44 degrees. Angle between quadratic step and forces= 11.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04969527 RMS(Int)= 0.00040164 Iteration 2 RMS(Cart)= 0.00058751 RMS(Int)= 0.00009579 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00009579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54042 0.02151 0.00000 0.02701 0.02691 2.56733 R2 2.54507 -0.01620 0.00000 -0.02034 -0.02041 2.52466 R3 1.92907 0.05047 0.00000 0.07235 0.07235 2.00142 R4 2.64092 -0.00493 0.00000 -0.00971 -0.00963 2.63130 R5 2.62869 0.05902 0.00000 0.07990 0.08005 2.70873 R6 2.52782 0.02551 0.00000 0.03151 0.03151 2.55933 R7 2.52747 0.04050 0.00000 0.04759 0.04742 2.57489 R8 2.53337 0.01922 0.00000 0.02226 0.02233 2.55570 R9 2.49226 0.06907 0.00000 0.07980 0.07996 2.57223 R10 2.30676 0.03992 0.00000 0.03309 0.03309 2.33984 R11 2.41607 0.10334 0.00000 0.10430 0.10430 2.52037 R12 2.49162 0.06970 0.00000 0.08047 0.08033 2.57195 R13 2.45373 0.02573 0.00000 0.02961 0.02964 2.48336 R14 1.76810 0.08357 0.00000 0.09648 0.09648 1.86458 R15 1.76714 0.08374 0.00000 0.09653 0.09653 1.86367 R16 1.83351 0.04151 0.00000 0.05262 0.05262 1.88612 R17 1.76737 0.08830 0.00000 0.10183 0.10183 1.86920 A1 1.94425 0.00461 0.00000 0.00897 0.00882 1.95306 A2 2.17223 -0.00330 0.00000 -0.00687 -0.00680 2.16543 A3 2.16671 -0.00131 0.00000 -0.00210 -0.00202 2.16469 A4 2.04575 0.03050 0.00000 0.05430 0.05438 2.10012 A5 1.87064 -0.02220 0.00000 -0.04091 -0.04089 1.82976 A6 2.36680 -0.00830 0.00000 -0.01339 -0.01349 2.35330 A7 2.09303 -0.00312 0.00000 -0.01046 -0.01073 2.08231 A8 1.89767 0.02320 0.00000 0.04589 0.04614 1.94381 A9 2.29248 -0.02009 0.00000 -0.03544 -0.03541 2.25707 A10 2.06343 -0.02147 0.00000 -0.04292 -0.04259 2.02084 A11 2.12139 0.00294 0.00000 0.00604 0.00588 2.12727 A12 2.09834 0.01853 0.00000 0.03687 0.03671 2.13505 A13 2.07988 -0.00909 0.00000 -0.02046 -0.02041 2.05947 A14 2.09831 -0.00293 0.00000 -0.00827 -0.00822 2.09009 A15 2.10500 0.01202 0.00000 0.02873 0.02862 2.13363 A16 2.09159 0.01039 0.00000 0.02501 0.02500 2.11660 A17 2.10399 -0.00783 0.00000 -0.01885 -0.01885 2.08514 A18 2.08760 -0.00256 0.00000 -0.00616 -0.00617 2.08143 A19 1.86648 0.00494 0.00000 0.01177 0.01166 1.87814 A20 2.20669 0.00170 0.00000 0.00415 0.00420 2.21089 A21 2.21001 -0.00664 0.00000 -0.01592 -0.01587 2.19415 A22 2.10001 -0.00879 0.00000 -0.01870 -0.01901 2.08100 A23 2.08826 -0.00015 0.00000 -0.00160 -0.00144 2.08682 A24 2.09489 0.00895 0.00000 0.02030 0.02045 2.11534 A25 1.84573 -0.01055 0.00000 -0.02573 -0.02573 1.82000 A26 2.15907 -0.00913 0.00000 -0.01093 -0.01065 2.14842 D1 -0.00147 0.00005 0.00000 0.00023 0.00023 -0.00124 D2 3.14059 0.00003 0.00000 0.00013 0.00013 3.14073 D3 3.14036 0.00000 0.00000 0.00001 0.00001 3.14037 D4 -0.00076 -0.00002 0.00000 -0.00009 -0.00009 -0.00084 D5 -0.00006 -0.00000 0.00000 -0.00004 -0.00004 -0.00010 D6 3.14129 0.00005 0.00000 0.00018 0.00018 3.14147 D7 -0.00152 0.00021 0.00000 0.00073 0.00074 -0.00078 D8 3.13927 0.00001 0.00000 0.00002 0.00001 3.13928 D9 3.13995 0.00028 0.00000 0.00101 0.00102 3.14098 D10 -0.00245 0.00008 0.00000 0.00030 0.00030 -0.00215 D11 -0.00900 0.00029 0.00000 0.00114 0.00114 -0.00786 D12 3.12618 0.00019 0.00000 0.00074 0.00076 3.12694 D13 3.13276 0.00019 0.00000 0.00075 0.00074 3.13350 D14 -0.01525 0.00009 0.00000 0.00036 0.00036 -0.01488 D15 0.00234 -0.00010 0.00000 -0.00036 -0.00035 0.00198 D16 -3.13973 -0.00007 0.00000 -0.00026 -0.00025 -3.13998 D17 -3.13941 -0.00001 0.00000 0.00000 0.00000 -3.13941 D18 0.00170 0.00002 0.00000 0.00011 0.00011 0.00181 D19 0.00913 -0.00058 0.00000 -0.00213 -0.00213 0.00700 D20 -3.14073 -0.00053 0.00000 -0.00195 -0.00193 3.14052 D21 -3.13144 -0.00035 0.00000 -0.00128 -0.00130 -3.13274 D22 0.00188 -0.00030 0.00000 -0.00110 -0.00110 0.00077 D23 0.00152 -0.00002 0.00000 -0.00011 -0.00012 0.00140 D24 -3.14100 -0.00024 0.00000 -0.00091 -0.00091 3.14127 D25 0.01285 -0.00060 0.00000 -0.00196 -0.00194 0.01091 D26 -3.12242 -0.00044 0.00000 -0.00146 -0.00144 -3.12386 D27 0.14581 -0.00091 0.00000 -0.00318 -0.00319 0.14262 D28 -2.99730 -0.00210 0.00000 -0.00731 -0.00732 -3.00461 D29 -2.99379 -0.00124 0.00000 -0.00429 -0.00428 -2.99807 D30 0.14629 -0.00243 0.00000 -0.00842 -0.00841 0.13788 D31 3.13753 0.00015 0.00000 0.00055 0.00056 3.13809 D32 0.00424 0.00014 0.00000 0.00047 0.00047 0.00471 D33 -0.00606 0.00047 0.00000 0.00162 0.00164 -0.00442 D34 -3.13935 0.00046 0.00000 0.00154 0.00155 -3.13780 D35 3.13422 0.00037 0.00000 0.00132 0.00134 3.13556 D36 -0.00536 0.00005 0.00000 0.00025 0.00026 -0.00510 Item Value Threshold Converged? Maximum Force 0.103344 0.002500 NO RMS Force 0.027481 0.001667 NO Maximum Displacement 0.170645 0.010000 NO RMS Displacement 0.049454 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.189350 0.000000 3 C 2.122534 1.392421 0.000000 4 C 3.612291 1.433399 2.451353 0.000000 5 C 4.421467 2.708951 2.349521 2.352271 0.000000 6 N 5.670268 4.042614 3.554876 3.560368 1.333725 7 N 1.358572 1.354340 2.176901 2.574170 4.032276 8 N 3.463473 2.377572 1.362571 2.783622 1.361018 9 N 1.335992 2.267244 1.352419 3.611167 3.648147 10 N 4.471128 2.367461 2.728740 1.361163 1.314140 11 O 4.309688 2.337235 3.586614 1.238192 3.481751 12 H 1.059106 3.205977 3.147486 4.603995 5.470592 13 H 5.976612 4.626470 3.869454 4.371664 2.029443 14 H 6.429642 4.614344 4.351899 3.849734 2.011374 15 H 2.112272 2.099675 3.148067 2.954818 4.798024 16 H 3.936357 3.273510 2.040845 3.772583 2.055615 6 7 8 9 10 6 N 0.000000 7 N 5.361094 0.000000 8 N 2.309877 3.467939 0.000000 9 N 4.759320 2.232646 2.453774 0.000000 10 N 2.290282 3.696156 2.342653 4.071298 0.000000 11 O 4.567930 3.043697 4.021705 4.604350 2.277832 12 H 6.702347 2.139989 4.457907 2.119004 5.521418 13 H 0.986692 5.876021 2.514667 4.905766 3.187133 14 H 0.986211 5.964755 3.204158 5.618797 2.490872 15 H 6.130610 0.998094 4.391728 3.190520 4.240924 16 H 2.521447 4.217511 0.989140 2.713983 3.234269 11 12 13 14 15 11 O 0.000000 12 H 5.183351 0.000000 13 H 5.451531 6.961907 0.000000 14 H 4.664191 7.479124 1.702156 0.000000 15 H 3.014012 2.549181 6.723726 6.642308 0.000000 16 H 5.010593 4.829319 2.325800 3.498815 5.186144 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.642191 -0.766875 0.004628 2 6 0 -0.822057 0.449821 0.000614 3 6 0 -0.524527 -0.910439 -0.001842 4 6 0 0.231941 1.421273 0.000361 5 6 0 1.761079 -0.366159 0.001810 6 7 0 3.028055 -0.782805 0.002218 7 7 0 -2.175106 0.508878 0.003062 8 7 0 0.778716 -1.308114 -0.005418 9 7 0 -1.649536 -1.661025 0.001763 10 7 0 1.497960 0.921359 0.007264 11 8 0 0.000354 2.637543 -0.012905 12 1 0 -3.670006 -1.022397 0.007726 13 1 0 3.254098 -1.735140 -0.122380 14 1 0 3.754410 -0.127026 0.124587 15 1 0 -2.721861 1.343893 0.003901 16 1 0 0.994434 -2.273445 -0.006249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9898913 1.1156641 0.7149351 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 599.1696156036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.529975328 A.U. after 13 cycles Convg = 0.8261D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028018361 RMS 0.008151053 Step number 2 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.53D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02266 0.02320 0.02387 0.02416 0.02418 Eigenvalues --- 0.02449 0.02476 0.02576 0.02646 0.02877 Eigenvalues --- 0.03000 0.03299 0.03299 0.15969 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.22687 0.23307 Eigenvalues --- 0.24863 0.24924 0.25000 0.25000 0.25548 Eigenvalues --- 0.39871 0.44360 0.45317 0.50053 0.51950 Eigenvalues --- 0.53393 0.54754 0.56414 0.56661 0.59774 Eigenvalues --- 0.60578 0.61099 0.61172 0.63035 0.67330 Eigenvalues --- 0.72965 0.973241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.40560 -0.40560 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.02455574 RMS(Int)= 0.00064590 Iteration 2 RMS(Cart)= 0.00076099 RMS(Int)= 0.00009664 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00009663 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56733 0.00412 0.01091 -0.00393 0.00691 2.57424 R2 2.52466 -0.00538 -0.00828 -0.00282 -0.01111 2.51355 R3 2.00142 0.01618 0.02934 0.00687 0.03622 2.03764 R4 2.63130 -0.00833 -0.00391 -0.02081 -0.02471 2.60659 R5 2.70873 0.01784 0.03247 0.00465 0.03717 2.74590 R6 2.55933 0.01510 0.01278 0.02056 0.03329 2.59262 R7 2.57489 0.01443 0.01923 0.00805 0.02718 2.60207 R8 2.55570 0.00606 0.00906 0.00083 0.00996 2.56566 R9 2.57223 0.02433 0.03243 0.01161 0.04415 2.61638 R10 2.33984 -0.00362 0.01342 -0.02159 -0.00816 2.33168 R11 2.52037 0.02802 0.04230 -0.00093 0.04137 2.56175 R12 2.57195 0.01828 0.03258 -0.00245 0.03008 2.60204 R13 2.48336 -0.00121 0.01202 -0.01765 -0.00559 2.47777 R14 1.86458 0.02022 0.03913 -0.00664 0.03250 1.89707 R15 1.86367 0.02057 0.03915 -0.00593 0.03322 1.89689 R16 1.88612 0.01206 0.02134 0.00148 0.02282 1.90895 R17 1.86920 0.02199 0.04130 -0.00556 0.03574 1.90495 A1 1.95306 0.00285 0.00358 0.01092 0.01440 1.96747 A2 2.16543 -0.00341 -0.00276 -0.02042 -0.02313 2.14230 A3 2.16469 0.00056 -0.00082 0.00949 0.00872 2.17341 A4 2.10012 0.01211 0.02206 0.02104 0.04307 2.14319 A5 1.82976 -0.00646 -0.01658 0.00022 -0.01637 1.81339 A6 2.35330 -0.00565 -0.00547 -0.02126 -0.02671 2.32660 A7 2.08231 -0.00101 -0.00435 0.00228 -0.00231 2.08000 A8 1.94381 0.00875 0.01871 0.01010 0.02898 1.97279 A9 2.25707 -0.00774 -0.01436 -0.01239 -0.02670 2.23036 A10 2.02084 -0.00916 -0.01728 -0.01690 -0.03404 1.98680 A11 2.12727 0.00334 0.00239 0.01378 0.01610 2.14337 A12 2.13505 0.00581 0.01489 0.00311 0.01793 2.15298 A13 2.05947 -0.00733 -0.00828 -0.02652 -0.03478 2.02469 A14 2.09009 -0.00301 -0.00333 -0.01196 -0.01527 2.07481 A15 2.13363 0.01034 0.01161 0.03848 0.05003 2.18366 A16 2.11660 0.00570 0.01014 0.02425 0.03422 2.15081 A17 2.08514 -0.00549 -0.00765 -0.02885 -0.03668 2.04846 A18 2.08143 -0.00021 -0.00250 0.00444 0.00176 2.08319 A19 1.87814 -0.00125 0.00473 -0.01215 -0.00755 1.87060 A20 2.21089 0.00307 0.00170 0.01726 0.01903 2.22992 A21 2.19415 -0.00182 -0.00643 -0.00511 -0.01148 2.18267 A22 2.08100 -0.00732 -0.00771 -0.03008 -0.03800 2.04300 A23 2.08682 0.00151 -0.00058 0.00748 0.00699 2.09381 A24 2.11534 0.00580 0.00830 0.02262 0.03101 2.14636 A25 1.82000 -0.00389 -0.01044 -0.00909 -0.01947 1.80053 A26 2.14842 -0.00496 -0.00432 -0.01461 -0.01877 2.12965 D1 -0.00124 0.00006 0.00009 0.00231 0.00243 0.00118 D2 3.14073 0.00003 0.00005 0.00134 0.00137 -3.14109 D3 3.14037 0.00001 0.00000 0.00025 0.00029 3.14066 D4 -0.00084 -0.00002 -0.00004 -0.00072 -0.00076 -0.00161 D5 -0.00010 -0.00001 -0.00002 -0.00030 -0.00034 -0.00044 D6 3.14147 0.00005 0.00007 0.00176 0.00184 -3.13987 D7 -0.00078 0.00017 0.00030 0.00599 0.00639 0.00561 D8 3.13928 -0.00000 0.00000 0.00024 0.00020 3.13948 D9 3.14098 0.00024 0.00041 0.00890 0.00951 -3.13270 D10 -0.00215 0.00007 0.00012 0.00315 0.00332 0.00117 D11 -0.00786 0.00029 0.00046 0.01134 0.01197 0.00410 D12 3.12694 0.00023 0.00031 0.01003 0.01046 3.13739 D13 3.13350 0.00019 0.00030 0.00738 0.00781 3.14131 D14 -0.01488 0.00012 0.00015 0.00607 0.00630 -0.00858 D15 0.00198 -0.00008 -0.00014 -0.00320 -0.00333 -0.00135 D16 -3.13998 -0.00006 -0.00010 -0.00223 -0.00231 3.14089 D17 -3.13941 0.00001 0.00000 0.00034 0.00026 -3.13915 D18 0.00181 0.00003 0.00004 0.00130 0.00128 0.00309 D19 0.00700 -0.00051 -0.00086 -0.01886 -0.01957 -0.01257 D20 3.14052 -0.00046 -0.00078 -0.01690 -0.01759 3.12293 D21 -3.13274 -0.00032 -0.00053 -0.01197 -0.01243 3.13802 D22 0.00077 -0.00028 -0.00045 -0.01001 -0.01044 -0.00967 D23 0.00140 -0.00003 -0.00005 -0.00178 -0.00188 -0.00048 D24 3.14127 -0.00021 -0.00037 -0.00824 -0.00869 3.13258 D25 0.01091 -0.00049 -0.00079 -0.01691 -0.01756 -0.00665 D26 -3.12386 -0.00042 -0.00058 -0.01564 -0.01603 -3.13989 D27 0.14262 -0.00072 -0.00129 -0.01909 -0.02051 0.12211 D28 -3.00461 -0.00185 -0.00297 -0.05278 -0.05586 -3.06048 D29 -2.99807 -0.00098 -0.00174 -0.02695 -0.02857 -3.02665 D30 0.13788 -0.00211 -0.00341 -0.06064 -0.06393 0.07395 D31 3.13809 0.00014 0.00023 0.00632 0.00651 -3.13858 D32 0.00471 0.00012 0.00019 0.00440 0.00459 0.00930 D33 -0.00442 0.00040 0.00066 0.01436 0.01511 0.01068 D34 -3.13780 0.00037 0.00063 0.01244 0.01319 -3.12462 D35 3.13556 0.00036 0.00054 0.01260 0.01333 -3.13430 D36 -0.00510 0.00010 0.00011 0.00443 0.00452 -0.00058 Item Value Threshold Converged? Maximum Force 0.028018 0.002500 NO RMS Force 0.008151 0.001667 NO Maximum Displacement 0.095975 0.010000 NO RMS Displacement 0.024637 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200413 0.000000 3 C 2.105943 1.379347 0.000000 4 C 3.638977 1.453067 2.487012 0.000000 5 C 4.404693 2.675792 2.348774 2.358217 0.000000 6 N 5.667067 4.031089 3.567064 3.586612 1.355618 7 N 1.362227 1.371957 2.166576 2.593898 4.017512 8 N 3.457144 2.377045 1.376956 2.837706 1.376938 9 N 1.330115 2.282840 1.357691 3.658207 3.650297 10 N 4.496219 2.377875 2.761758 1.384527 1.311182 11 O 4.332918 2.361487 3.613073 1.233871 3.492428 12 H 1.078271 3.231660 3.154395 4.639651 5.475531 13 H 5.999830 4.644963 3.911133 4.429995 2.082578 14 H 6.427162 4.593685 4.365185 3.847760 2.023957 15 H 2.135791 2.120105 3.147304 2.957817 4.783937 16 H 3.937513 3.291421 2.073362 3.845533 2.103131 6 7 8 9 10 6 N 0.000000 7 N 5.366551 0.000000 8 N 2.317445 3.476556 0.000000 9 N 4.768003 2.241639 2.455704 0.000000 10 N 2.296461 3.721961 2.385820 4.111564 0.000000 11 O 4.602520 3.062822 4.071558 4.643599 2.306081 12 H 6.721443 2.146470 4.473974 2.134878 5.562815 13 H 1.003889 5.910375 2.543911 4.938222 3.222639 14 H 1.003792 5.962553 3.222660 5.634564 2.464844 15 H 6.138848 1.010171 4.409002 3.213433 4.260443 16 H 2.547455 4.239192 1.008056 2.719787 3.295562 11 12 13 14 15 11 O 0.000000 12 H 5.209259 0.000000 13 H 5.514169 7.008425 0.000000 14 H 4.669280 7.498511 1.733052 0.000000 15 H 3.012749 2.566408 6.763078 6.636606 0.000000 16 H 5.079401 4.851308 2.362308 3.543895 5.218485 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.641222 -0.766535 -0.000507 2 6 0 0.804956 0.445875 0.001255 3 6 0 0.540024 -0.907790 0.002204 4 6 0 -0.242590 1.452874 -0.000840 5 6 0 -1.745104 -0.364716 0.001408 6 7 0 -3.025681 -0.809466 -0.002822 7 7 0 2.175241 0.513513 -0.001651 8 7 0 -0.768757 -1.335621 -0.005605 9 7 0 1.664189 -1.669091 0.001515 10 7 0 -1.523607 0.927620 0.003409 11 8 0 -0.005831 2.663812 0.002667 12 1 0 3.692936 -1.004359 -0.003111 13 1 0 -3.272006 -1.778059 0.091752 14 1 0 -3.753060 -0.120996 -0.070102 15 1 0 2.714008 1.368014 -0.003611 16 1 0 -0.975962 -2.322026 -0.021304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9457096 1.1138033 0.7083572 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 595.7912997964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.536925084 A.U. after 16 cycles Convg = 0.7105D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008769270 RMS 0.002042789 Step number 3 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 2.06D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02265 0.02314 0.02385 0.02416 0.02417 Eigenvalues --- 0.02448 0.02475 0.02573 0.02644 0.02880 Eigenvalues --- 0.02994 0.03208 0.03304 0.15747 0.16000 Eigenvalues --- 0.16000 0.16004 0.16034 0.22699 0.23101 Eigenvalues --- 0.24565 0.24969 0.24999 0.25192 0.26107 Eigenvalues --- 0.38929 0.43179 0.44760 0.48718 0.50553 Eigenvalues --- 0.53316 0.53837 0.55454 0.56615 0.58832 Eigenvalues --- 0.60300 0.61098 0.61181 0.63120 0.68387 Eigenvalues --- 0.71825 0.993441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.16792 -0.14052 -0.02740 Cosine: 0.991 > 0.840 Length: 0.961 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01347193 RMS(Int)= 0.00024829 Iteration 2 RMS(Cart)= 0.00023028 RMS(Int)= 0.00005208 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57424 -0.00099 0.00190 -0.00346 -0.00157 2.57266 R2 2.51355 0.00006 -0.00242 0.00167 -0.00076 2.51280 R3 2.03764 0.00199 0.00806 -0.00100 0.00707 2.04470 R4 2.60659 -0.00289 -0.00441 -0.00522 -0.00963 2.59696 R5 2.74590 0.00220 0.00843 -0.00107 0.00737 2.75327 R6 2.59262 0.00586 0.00645 0.00818 0.01462 2.60724 R7 2.60207 0.00414 0.00586 0.00407 0.00992 2.61199 R8 2.56566 0.00230 0.00228 0.00272 0.00502 2.57069 R9 2.61638 0.00877 0.00960 0.01011 0.01974 2.63611 R10 2.33168 -0.00677 -0.00046 -0.00856 -0.00902 2.32266 R11 2.56175 0.00789 0.00980 0.00568 0.01548 2.57723 R12 2.60204 0.00415 0.00725 0.00238 0.00962 2.61165 R13 2.47777 -0.00219 -0.00013 -0.00414 -0.00427 2.47351 R14 1.89707 0.00255 0.00810 -0.00135 0.00675 1.90383 R15 1.89689 0.00356 0.00822 0.00051 0.00873 1.90562 R16 1.90895 0.00054 0.00527 -0.00278 0.00250 1.91144 R17 1.90495 0.00250 0.00879 -0.00189 0.00690 1.91185 A1 1.96747 -0.00039 0.00266 -0.00378 -0.00114 1.96633 A2 2.14230 -0.00034 -0.00407 -0.00044 -0.00450 2.13780 A3 2.17341 0.00073 0.00141 0.00423 0.00564 2.17905 A4 2.14319 0.00185 0.00872 0.00034 0.00906 2.15225 A5 1.81339 -0.00007 -0.00387 0.00479 0.00092 1.81431 A6 2.32660 -0.00178 -0.00485 -0.00513 -0.00998 2.31662 A7 2.08000 0.00010 -0.00068 0.00058 -0.00014 2.07985 A8 1.97279 -0.00030 0.00613 -0.00701 -0.00085 1.97194 A9 2.23036 0.00020 -0.00545 0.00645 0.00101 2.23137 A10 1.98680 -0.00186 -0.00688 -0.00240 -0.00926 1.97753 A11 2.14337 0.00104 0.00286 0.00292 0.00577 2.14914 A12 2.15298 0.00081 0.00402 -0.00047 0.00352 2.15651 A13 2.02469 0.00087 -0.00640 0.00801 0.00161 2.02630 A14 2.07481 -0.00056 -0.00279 -0.00101 -0.00380 2.07102 A15 2.18366 -0.00031 0.00919 -0.00697 0.00220 2.18586 A16 2.15081 0.00088 0.00643 0.00080 0.00697 2.15779 A17 2.04846 -0.00089 -0.00668 -0.00190 -0.00882 2.03964 A18 2.08319 -0.00003 0.00013 -0.00007 -0.00019 2.08300 A19 1.87060 -0.00040 -0.00095 -0.00124 -0.00221 1.86839 A20 2.22992 0.00083 0.00331 0.00295 0.00627 2.23619 A21 2.18267 -0.00043 -0.00236 -0.00171 -0.00406 2.17861 A22 2.04300 -0.00002 -0.00690 0.00369 -0.00326 2.03974 A23 2.09381 -0.00006 0.00113 -0.00033 0.00082 2.09463 A24 2.14636 0.00009 0.00577 -0.00339 0.00239 2.14875 A25 1.80053 0.00115 -0.00397 0.00724 0.00328 1.80381 A26 2.12965 0.00024 -0.00344 0.00480 0.00138 2.13103 D1 0.00118 -0.00006 0.00041 -0.00311 -0.00269 -0.00151 D2 -3.14109 -0.00005 0.00023 -0.00228 -0.00203 3.14007 D3 3.14066 0.00001 0.00005 0.00037 0.00041 3.14107 D4 -0.00161 0.00002 -0.00013 0.00120 0.00107 -0.00054 D5 -0.00044 0.00001 -0.00006 0.00047 0.00041 -0.00003 D6 -3.13987 -0.00006 0.00031 -0.00308 -0.00276 3.14055 D7 0.00561 -0.00006 0.00109 -0.00406 -0.00295 0.00266 D8 3.13948 -0.00005 0.00003 -0.00215 -0.00212 3.13736 D9 -3.13270 -0.00009 0.00162 -0.00616 -0.00451 -3.13721 D10 0.00117 -0.00007 0.00057 -0.00425 -0.00368 -0.00251 D11 0.00410 0.00009 0.00204 0.00285 0.00490 0.00901 D12 3.13739 0.00020 0.00178 0.00873 0.01053 -3.13526 D13 3.14131 0.00013 0.00133 0.00568 0.00701 -3.13486 D14 -0.00858 0.00024 0.00107 0.01155 0.01264 0.00406 D15 -0.00135 0.00007 -0.00057 0.00423 0.00367 0.00232 D16 3.14089 0.00006 -0.00039 0.00342 0.00304 -3.13925 D17 -3.13915 0.00003 0.00004 0.00178 0.00184 -3.13731 D18 0.00309 0.00002 0.00022 0.00098 0.00120 0.00430 D19 -0.01257 0.00002 -0.00334 0.00395 0.00061 -0.01196 D20 3.12293 -0.00011 -0.00301 -0.00198 -0.00497 3.11796 D21 3.13802 0.00001 -0.00212 0.00180 -0.00034 3.13767 D22 -0.00967 -0.00012 -0.00178 -0.00413 -0.00593 -0.01559 D23 -0.00048 0.00004 -0.00032 0.00242 0.00210 0.00162 D24 3.13258 0.00006 -0.00148 0.00449 0.00301 3.13559 D25 -0.00665 -0.00010 -0.00300 -0.00190 -0.00486 -0.01151 D26 -3.13989 -0.00021 -0.00273 -0.00784 -0.01053 3.13277 D27 0.12211 -0.00032 -0.00353 -0.00828 -0.01184 0.11027 D28 -3.06048 -0.00141 -0.00958 -0.04173 -0.05133 -3.11181 D29 -3.02665 -0.00025 -0.00492 -0.00449 -0.00939 -3.03604 D30 0.07395 -0.00133 -0.01096 -0.03795 -0.04888 0.02507 D31 -3.13858 0.00004 0.00111 0.00080 0.00192 -3.13666 D32 0.00930 0.00018 0.00078 0.00692 0.00770 0.01700 D33 0.01068 -0.00004 0.00258 -0.00328 -0.00068 0.01000 D34 -3.12462 0.00010 0.00226 0.00283 0.00510 -3.11952 D35 -3.13430 -0.00001 0.00228 -0.00190 0.00042 -3.13388 D36 -0.00058 0.00008 0.00077 0.00232 0.00311 0.00253 Item Value Threshold Converged? Maximum Force 0.008769 0.002500 NO RMS Force 0.002043 0.001667 NO Maximum Displacement 0.074599 0.010000 NO RMS Displacement 0.013468 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.204189 0.000000 3 C 2.110469 1.374249 0.000000 4 C 3.644782 1.456970 2.492139 0.000000 5 C 4.415527 2.676785 2.355233 2.366378 0.000000 6 N 5.687035 4.040295 3.582622 3.601402 1.363810 7 N 1.361394 1.379695 2.169430 2.598931 4.027321 8 N 3.466534 2.377077 1.382204 2.848123 1.382026 9 N 1.329715 2.280142 1.360348 3.663457 3.660090 10 N 4.506780 2.382608 2.766845 1.394970 1.308924 11 O 4.334508 2.364578 3.613493 1.229096 3.496064 12 H 1.082011 3.238757 3.163565 4.646963 5.490635 13 H 6.029461 4.661855 3.935911 4.451848 2.096889 14 H 6.444215 4.598478 4.378838 3.854107 2.029712 15 H 2.139344 2.126169 3.149776 2.955751 4.789997 16 H 3.948757 3.294359 2.081587 3.859561 2.112169 6 7 8 9 10 6 N 0.000000 7 N 5.384780 0.000000 8 N 2.329872 3.485496 0.000000 9 N 4.787624 2.239762 2.463412 0.000000 10 N 2.299047 3.733433 2.389738 4.119213 0.000000 11 O 4.612482 3.065117 4.077181 4.643660 2.313483 12 H 6.746187 2.146278 4.488220 2.140846 5.576539 13 H 1.007462 5.937229 2.564032 4.968110 3.230993 14 H 1.008413 5.975794 3.236375 5.653308 2.460012 15 H 6.152968 1.011492 4.416628 3.214431 4.267410 16 H 2.562692 4.250176 1.011707 2.730177 3.302778 11 12 13 14 15 11 O 0.000000 12 H 5.211371 0.000000 13 H 5.530585 7.043593 0.000000 14 H 4.669954 7.520152 1.740028 0.000000 15 H 3.008491 2.569678 6.786379 6.643657 0.000000 16 H 5.088594 4.867814 2.385178 3.564207 5.229200 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.647632 -0.767494 0.001332 2 6 0 0.803942 0.440503 0.002203 3 6 0 0.541881 -0.908526 -0.000168 4 6 0 -0.238643 1.458231 -0.000656 5 6 0 -1.749345 -0.363177 0.000285 6 7 0 -3.039272 -0.805963 -0.002329 7 7 0 2.181794 0.511715 0.005136 8 7 0 -0.771349 -1.339619 -0.008745 9 7 0 1.669965 -1.668770 -0.002025 10 7 0 -1.528474 0.926966 0.005501 11 8 0 -0.000496 2.664027 -0.005037 12 1 0 3.704086 -1.001271 0.002042 13 1 0 -3.296266 -1.776433 0.082062 14 1 0 -3.762211 -0.103221 -0.022608 15 1 0 2.715796 1.370748 0.009343 16 1 0 -0.978879 -2.329556 -0.031284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9441347 1.1065557 0.7052038 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 594.6232562542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.537456780 A.U. after 12 cycles Convg = 0.6644D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002661952 RMS 0.000571564 Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 9.02D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02255 0.02314 0.02377 0.02416 0.02420 Eigenvalues --- 0.02448 0.02476 0.02553 0.02588 0.02738 Eigenvalues --- 0.02890 0.02997 0.03327 0.15668 0.15999 Eigenvalues --- 0.16005 0.16031 0.16088 0.21930 0.23284 Eigenvalues --- 0.24215 0.24977 0.25103 0.25368 0.26174 Eigenvalues --- 0.40198 0.44508 0.44901 0.48796 0.50819 Eigenvalues --- 0.53556 0.53940 0.56116 0.56659 0.58513 Eigenvalues --- 0.60270 0.61098 0.61190 0.63376 0.68519 Eigenvalues --- 0.72814 0.971311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.14671 -0.05162 -0.13009 0.03500 Cosine: 0.947 > 0.710 Length: 1.071 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00695077 RMS(Int)= 0.00014767 Iteration 2 RMS(Cart)= 0.00012824 RMS(Int)= 0.00006549 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006549 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57266 -0.00027 -0.00052 -0.00026 -0.00077 2.57190 R2 2.51280 -0.00036 -0.00045 -0.00073 -0.00118 2.51162 R3 2.04470 -0.00066 0.00195 -0.00180 0.00015 2.04486 R4 2.59696 0.00043 -0.00343 0.00280 -0.00064 2.59632 R5 2.75327 -0.00071 0.00181 -0.00141 0.00039 2.75367 R6 2.60724 0.00008 0.00421 -0.00103 0.00317 2.61042 R7 2.61199 -0.00076 0.00238 -0.00189 0.00050 2.61249 R8 2.57069 -0.00001 0.00090 0.00013 0.00103 2.57171 R9 2.63611 0.00228 0.00429 0.00405 0.00834 2.64445 R10 2.32266 -0.00266 -0.00326 -0.00143 -0.00469 2.31796 R11 2.57723 0.00026 0.00255 0.00123 0.00379 2.58101 R12 2.61165 -0.00017 0.00146 0.00030 0.00176 2.61341 R13 2.47351 -0.00134 -0.00219 -0.00075 -0.00294 2.47057 R14 1.90383 -0.00081 0.00070 -0.00041 0.00030 1.90413 R15 1.90562 -0.00067 0.00106 -0.00015 0.00091 1.90654 R16 1.91144 -0.00071 0.00069 -0.00137 -0.00067 1.91077 R17 1.91185 -0.00090 0.00085 -0.00064 0.00020 1.91205 A1 1.96633 0.00092 0.00089 0.00321 0.00412 1.97045 A2 2.13780 -0.00026 -0.00262 0.00091 -0.00171 2.13609 A3 2.17905 -0.00066 0.00173 -0.00412 -0.00240 2.17665 A4 2.15225 0.00049 0.00352 0.00115 0.00466 2.15691 A5 1.81431 -0.00025 0.00001 -0.00106 -0.00106 1.81324 A6 2.31662 -0.00024 -0.00353 -0.00009 -0.00360 2.31302 A7 2.07985 -0.00014 0.00013 -0.00124 -0.00110 2.07875 A8 1.97194 0.00040 0.00102 0.00159 0.00259 1.97453 A9 2.23137 -0.00026 -0.00115 -0.00032 -0.00147 2.22990 A10 1.97753 -0.00075 -0.00311 -0.00165 -0.00478 1.97275 A11 2.14914 0.00107 0.00217 0.00343 0.00561 2.15475 A12 2.15651 -0.00031 0.00094 -0.00179 -0.00084 2.15567 A13 2.02630 -0.00072 -0.00236 -0.00084 -0.00320 2.02311 A14 2.07102 0.00030 -0.00172 0.00241 0.00068 2.07170 A15 2.18586 0.00042 0.00408 -0.00158 0.00250 2.18836 A16 2.15779 -0.00007 0.00340 -0.00282 0.00025 2.15804 A17 2.03964 -0.00022 -0.00412 0.00004 -0.00442 2.03522 A18 2.08300 0.00022 0.00035 0.00053 0.00055 2.08355 A19 1.86839 -0.00036 -0.00145 -0.00081 -0.00226 1.86613 A20 2.23619 0.00042 0.00258 0.00137 0.00395 2.24014 A21 2.17861 -0.00007 -0.00113 -0.00056 -0.00170 2.17691 A22 2.03974 0.00009 -0.00343 0.00215 -0.00127 2.03847 A23 2.09463 0.00000 0.00084 -0.00019 0.00064 2.09527 A24 2.14875 -0.00010 0.00258 -0.00203 0.00054 2.14929 A25 1.80381 -0.00071 -0.00047 -0.00292 -0.00339 1.80042 A26 2.13103 -0.00011 -0.00121 0.00120 -0.00003 2.13100 D1 -0.00151 0.00008 -0.00017 0.00345 0.00328 0.00177 D2 3.14007 0.00005 -0.00017 0.00205 0.00188 -3.14124 D3 3.14107 0.00003 0.00009 0.00128 0.00137 -3.14075 D4 -0.00054 -0.00000 0.00009 -0.00012 -0.00004 -0.00058 D5 -0.00003 -0.00004 0.00003 -0.00178 -0.00175 -0.00178 D6 3.14055 0.00001 -0.00024 0.00046 0.00022 3.14077 D7 0.00266 -0.00008 0.00015 -0.00440 -0.00426 -0.00160 D8 3.13736 0.00001 -0.00029 0.00026 -0.00004 3.13732 D9 -3.13721 -0.00003 0.00021 -0.00207 -0.00185 -3.13906 D10 -0.00251 0.00006 -0.00023 0.00259 0.00237 -0.00015 D11 0.00901 0.00007 0.00182 0.00252 0.00435 0.01335 D12 -3.13526 -0.00002 0.00251 -0.00120 0.00132 -3.13394 D13 -3.13486 -0.00000 0.00175 -0.00057 0.00118 -3.13368 D14 0.00406 -0.00009 0.00244 -0.00429 -0.00184 0.00221 D15 0.00232 -0.00008 0.00023 -0.00349 -0.00325 -0.00092 D16 -3.13925 -0.00005 0.00023 -0.00214 -0.00191 -3.14116 D17 -3.13731 -0.00002 0.00029 -0.00083 -0.00054 -3.13785 D18 0.00430 0.00001 0.00029 0.00051 0.00080 0.00510 D19 -0.01196 0.00006 -0.00170 0.00465 0.00295 -0.00900 D20 3.11796 -0.00006 -0.00233 -0.00086 -0.00319 3.11477 D21 3.13767 -0.00004 -0.00119 -0.00079 -0.00197 3.13570 D22 -0.01559 -0.00016 -0.00182 -0.00630 -0.00812 -0.02371 D23 0.00162 -0.00001 0.00013 -0.00059 -0.00046 0.00116 D24 3.13559 0.00008 -0.00035 0.00456 0.00420 3.13979 D25 -0.01151 -0.00006 -0.00231 -0.00123 -0.00352 -0.01504 D26 3.13277 0.00003 -0.00302 0.00250 -0.00050 3.13227 D27 0.11027 0.00012 -0.00358 0.00532 0.00172 0.11199 D28 -3.11181 -0.00089 -0.01259 -0.02735 -0.03992 3.13146 D29 -3.03604 0.00007 -0.00395 0.00428 0.00032 -3.03572 D30 0.02507 -0.00094 -0.01296 -0.02839 -0.04132 -0.01626 D31 -3.13666 -0.00011 0.00088 -0.00477 -0.00389 -3.14055 D32 0.01700 0.00002 0.00155 0.00092 0.00247 0.01947 D33 0.01000 -0.00006 0.00128 -0.00366 -0.00238 0.00763 D34 -3.11952 0.00007 0.00195 0.00203 0.00398 -3.11554 D35 -3.13388 0.00011 0.00128 0.00315 0.00444 -3.12943 D36 0.00253 0.00006 0.00088 0.00200 0.00288 0.00541 Item Value Threshold Converged? Maximum Force 0.002662 0.002500 NO RMS Force 0.000572 0.001667 YES Maximum Displacement 0.051247 0.010000 NO RMS Displacement 0.006970 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.203379 0.000000 3 C 2.107585 1.373911 0.000000 4 C 3.643661 1.457177 2.495148 0.000000 5 C 4.412570 2.674417 2.355338 2.368911 0.000000 6 N 5.684900 4.039869 3.583301 3.606636 1.365813 7 N 1.360989 1.381373 2.169587 2.598598 4.026732 8 N 3.463904 2.376244 1.382470 2.852343 1.382959 9 N 1.329092 2.282266 1.360893 3.667041 3.660509 10 N 4.505938 2.382675 2.768348 1.399382 1.307368 11 O 4.335293 2.366183 3.615475 1.226614 3.495404 12 H 1.082091 3.238027 3.160707 4.645474 5.487769 13 H 6.026146 4.660708 3.935652 4.456783 2.098997 14 H 6.440877 4.596155 4.378369 3.856443 2.029216 15 H 2.140656 2.126497 3.149224 2.952353 4.787822 16 H 3.946834 3.293993 2.082288 3.863813 2.113416 6 7 8 9 10 6 N 0.000000 7 N 5.385920 0.000000 8 N 2.330034 3.485913 0.000000 9 N 4.787790 2.241972 2.463255 0.000000 10 N 2.299921 3.735087 2.390747 4.121456 0.000000 11 O 4.614619 3.067156 4.078934 4.647360 2.314776 12 H 6.744004 2.144986 4.485524 2.139021 5.575798 13 H 1.007620 5.937442 2.563312 4.966726 3.231726 14 H 1.008895 5.975159 3.235974 5.652850 2.457799 15 H 6.152875 1.011135 4.416091 3.216703 4.267354 16 H 2.561721 4.251044 1.011815 2.730008 3.303425 11 12 13 14 15 11 O 0.000000 12 H 5.212120 0.000000 13 H 5.532514 7.040069 0.000000 14 H 4.669199 7.516870 1.740861 0.000000 15 H 3.008479 2.570847 6.785575 6.641419 0.000000 16 H 5.090359 4.865697 2.383200 3.563793 5.229275 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.645524 -0.767835 0.003727 2 6 0 0.802891 0.440295 0.002255 3 6 0 0.542662 -0.908740 -0.001982 4 6 0 -0.236416 1.461661 -0.001968 5 6 0 -1.748343 -0.362019 0.000200 6 7 0 -3.039225 -0.808157 -0.005461 7 7 0 2.182402 0.511933 0.005154 8 7 0 -0.770745 -1.340178 -0.008804 9 7 0 1.670220 -1.670738 -0.002063 10 7 0 -1.529562 0.926898 0.006397 11 8 0 -0.001456 2.665554 -0.005999 12 1 0 3.701984 -1.001948 0.006186 13 1 0 -3.294670 -1.779258 0.078254 14 1 0 -3.760986 -0.103398 0.010155 15 1 0 2.714546 1.371702 0.008929 16 1 0 -0.978775 -2.330017 -0.035482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9409420 1.1069451 0.7049414 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 594.5010980268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.537549483 A.U. after 11 cycles Convg = 0.7333D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001100867 RMS 0.000369582 Step number 5 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 6.26D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01323 0.02277 0.02322 0.02393 0.02417 Eigenvalues --- 0.02421 0.02472 0.02503 0.02624 0.02667 Eigenvalues --- 0.02886 0.02998 0.03537 0.15990 0.15999 Eigenvalues --- 0.16008 0.16040 0.16252 0.23085 0.23794 Eigenvalues --- 0.24501 0.25019 0.25047 0.25478 0.30129 Eigenvalues --- 0.40263 0.44325 0.45950 0.49266 0.50734 Eigenvalues --- 0.53260 0.53378 0.56690 0.57138 0.58950 Eigenvalues --- 0.60260 0.61101 0.61205 0.62683 0.65835 Eigenvalues --- 0.72889 0.959131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.38151 -0.23540 -0.16879 0.00939 0.01329 Cosine: 0.860 > 0.500 Length: 1.191 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00628618 RMS(Int)= 0.00021991 Iteration 2 RMS(Cart)= 0.00016839 RMS(Int)= 0.00014939 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014939 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57190 -0.00036 -0.00104 -0.00022 -0.00126 2.57064 R2 2.51162 0.00027 -0.00004 0.00000 -0.00003 2.51158 R3 2.04486 -0.00061 -0.00069 -0.00013 -0.00082 2.04403 R4 2.59632 0.00041 -0.00096 0.00116 0.00020 2.59651 R5 2.75367 -0.00110 -0.00068 -0.00117 -0.00185 2.75181 R6 2.61042 -0.00021 0.00217 -0.00007 0.00210 2.61252 R7 2.61249 -0.00107 0.00039 -0.00174 -0.00134 2.61115 R8 2.57171 -0.00012 0.00060 0.00012 0.00071 2.57243 R9 2.64445 0.00024 0.00400 0.00213 0.00613 2.65058 R10 2.31796 -0.00009 -0.00336 0.00049 -0.00287 2.31509 R11 2.58101 -0.00096 0.00138 0.00009 0.00147 2.58248 R12 2.61341 -0.00057 0.00033 0.00022 0.00056 2.61397 R13 2.47057 -0.00049 -0.00201 -0.00046 -0.00247 2.46810 R14 1.90413 -0.00097 -0.00092 -0.00015 -0.00107 1.90305 R15 1.90654 -0.00104 -0.00041 -0.00038 -0.00079 1.90575 R16 1.91077 -0.00045 -0.00111 0.00010 -0.00101 1.90976 R17 1.91205 -0.00106 -0.00108 -0.00023 -0.00130 1.91075 A1 1.97045 -0.00029 0.00096 -0.00091 0.00005 1.97050 A2 2.13609 0.00029 -0.00070 0.00167 0.00097 2.13706 A3 2.17665 -0.00001 -0.00026 -0.00075 -0.00102 2.17563 A4 2.15691 -0.00034 0.00140 0.00036 0.00176 2.15867 A5 1.81324 0.00014 0.00064 -0.00087 -0.00023 1.81302 A6 2.31302 0.00020 -0.00205 0.00052 -0.00153 2.31149 A7 2.07875 0.00019 -0.00025 0.00034 0.00010 2.07885 A8 1.97453 -0.00048 -0.00041 -0.00019 -0.00062 1.97391 A9 2.22990 0.00028 0.00066 -0.00014 0.00052 2.23042 A10 1.97275 0.00014 -0.00184 -0.00040 -0.00226 1.97049 A11 2.15475 0.00021 0.00254 0.00143 0.00397 2.15872 A12 2.15567 -0.00035 -0.00070 -0.00099 -0.00169 2.15398 A13 2.02311 -0.00009 0.00008 -0.00191 -0.00184 2.02127 A14 2.07170 0.00021 0.00016 0.00095 0.00111 2.07282 A15 2.18836 -0.00012 -0.00024 0.00095 0.00072 2.18907 A16 2.15804 -0.00034 0.00001 -0.00290 -0.00365 2.15439 A17 2.03522 0.00018 -0.00189 -0.00073 -0.00338 2.03184 A18 2.08355 0.00005 0.00022 -0.00090 -0.00144 2.08211 A19 1.86613 0.00023 -0.00117 0.00130 0.00014 1.86626 A20 2.24014 -0.00023 0.00194 -0.00112 0.00082 2.24096 A21 2.17691 0.00000 -0.00077 -0.00018 -0.00095 2.17596 A22 2.03847 0.00018 0.00015 -0.00041 -0.00026 2.03821 A23 2.09527 -0.00002 0.00022 0.00022 0.00041 2.09569 A24 2.14929 -0.00017 -0.00042 0.00005 -0.00040 2.14890 A25 1.80042 0.00039 -0.00003 0.00069 0.00066 1.80108 A26 2.13100 -0.00006 0.00076 -0.00074 0.00001 2.13101 D1 0.00177 -0.00010 0.00080 -0.00466 -0.00386 -0.00208 D2 -3.14124 -0.00005 0.00039 -0.00219 -0.00180 3.14015 D3 -3.14075 -0.00003 0.00058 -0.00123 -0.00065 -3.14140 D4 -0.00058 0.00003 0.00016 0.00125 0.00141 0.00084 D5 -0.00178 0.00009 -0.00060 0.00475 0.00415 0.00237 D6 3.14077 0.00002 -0.00036 0.00122 0.00086 -3.14156 D7 -0.00160 -0.00002 -0.00221 -0.00106 -0.00327 -0.00486 D8 3.13732 0.00001 -0.00033 0.00065 0.00032 3.13764 D9 -3.13906 -0.00003 -0.00159 -0.00120 -0.00280 3.14133 D10 -0.00015 -0.00000 0.00029 0.00051 0.00079 0.00065 D11 0.01335 -0.00009 0.00209 -0.00410 -0.00202 0.01133 D12 -3.13394 0.00004 0.00179 0.00209 0.00389 -3.13006 D13 -3.13368 -0.00008 0.00129 -0.00392 -0.00264 -3.13632 D14 0.00221 0.00005 0.00100 0.00227 0.00327 0.00548 D15 -0.00092 0.00006 -0.00062 0.00235 0.00173 0.00081 D16 -3.14116 0.00001 -0.00023 -0.00001 -0.00023 -3.14139 D17 -3.13785 0.00005 0.00006 0.00219 0.00226 -3.13559 D18 0.00510 -0.00000 0.00045 -0.00017 0.00029 0.00539 D19 -0.00900 0.00012 0.00169 0.00580 0.00748 -0.00153 D20 3.11477 -0.00004 -0.00152 -0.00233 -0.00386 3.11091 D21 3.13570 0.00009 -0.00050 0.00381 0.00330 3.13901 D22 -0.02371 -0.00008 -0.00371 -0.00431 -0.00803 -0.03174 D23 0.00116 -0.00005 0.00017 -0.00317 -0.00299 -0.00183 D24 3.13979 -0.00002 0.00225 -0.00128 0.00097 3.14077 D25 -0.01504 0.00010 -0.00163 0.00454 0.00290 -0.01214 D26 3.13227 -0.00004 -0.00135 -0.00167 -0.00301 3.12925 D27 0.11199 0.00045 -0.00057 0.01748 0.01686 0.12885 D28 3.13146 -0.00062 -0.02137 -0.02572 -0.04703 3.08443 D29 -3.03572 0.00042 -0.00054 0.01586 0.01526 -3.02046 D30 -0.01626 -0.00065 -0.02134 -0.02734 -0.04863 -0.06488 D31 -3.14055 -0.00015 -0.00136 -0.00743 -0.00879 3.13385 D32 0.01947 0.00002 0.00196 0.00097 0.00292 0.02239 D33 0.00763 -0.00012 -0.00137 -0.00569 -0.00706 0.00057 D34 -3.11554 0.00005 0.00194 0.00271 0.00464 -3.11090 D35 -3.12943 0.00003 0.00144 0.00199 0.00341 -3.12602 D36 0.00541 0.00000 0.00145 0.00019 0.00163 0.00704 Item Value Threshold Converged? Maximum Force 0.001101 0.002500 YES RMS Force 0.000370 0.001667 YES Maximum Displacement 0.043436 0.010000 NO RMS Displacement 0.006306 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.203857 0.000000 3 C 2.108418 1.374015 0.000000 4 C 3.642801 1.456197 2.495541 0.000000 5 C 4.412710 2.673675 2.354796 2.370652 0.000000 6 N 5.685023 4.039838 3.582552 3.609998 1.366591 7 N 1.360325 1.382485 2.170354 2.597835 4.027055 8 N 3.464050 2.375794 1.381762 2.853814 1.383253 9 N 1.329073 2.282204 1.361271 3.666787 3.660614 10 N 4.506477 2.382749 2.768062 1.402624 1.306061 11 O 4.335904 2.366488 3.615788 1.225094 3.494631 12 H 1.081656 3.238438 3.160857 4.644423 5.487363 13 H 6.022487 4.657090 3.931230 4.456961 2.097238 14 H 6.439115 4.594284 4.375726 3.858350 2.027524 15 H 2.139986 2.126554 3.149229 2.950126 4.787161 16 H 3.946946 3.293061 2.081322 3.864505 2.112887 6 7 8 9 10 6 N 0.000000 7 N 5.386779 0.000000 8 N 2.329598 3.486151 0.000000 9 N 4.787448 2.241436 2.463270 0.000000 10 N 2.300238 3.736390 2.390298 4.121502 0.000000 11 O 4.615440 3.068577 4.078883 4.647582 2.315325 12 H 6.743401 2.144579 4.484892 2.138067 5.576107 13 H 1.007052 5.934432 2.559422 4.962720 3.229493 14 H 1.008477 5.974292 3.233642 5.650586 2.456531 15 H 6.153035 1.010599 4.415527 3.215859 4.267864 16 H 2.559750 4.250837 1.011125 2.730231 3.301913 11 12 13 14 15 11 O 0.000000 12 H 5.213110 0.000000 13 H 5.530585 7.035509 0.000000 14 H 4.668882 7.514497 1.739276 0.000000 15 H 3.009312 2.571147 6.781940 6.639950 0.000000 16 H 5.089488 4.864957 2.378590 3.560535 5.228309 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.645416 -0.768295 0.001105 2 6 0 0.802418 0.440149 0.003594 3 6 0 0.541693 -0.908893 -0.001532 4 6 0 -0.234035 1.463019 0.000029 5 6 0 -1.748444 -0.360866 -0.000587 6 7 0 -3.039444 -0.808894 -0.013367 7 7 0 2.183082 0.511044 0.005941 8 7 0 -0.771162 -1.339789 -0.004721 9 7 0 1.669763 -1.670808 -0.001680 10 7 0 -1.530105 0.926801 0.005430 11 8 0 -0.001603 2.665840 -0.007159 12 1 0 3.701123 -1.003800 0.001827 13 1 0 -3.291051 -1.779247 0.082884 14 1 0 -3.759289 -0.104706 0.041105 15 1 0 2.714625 1.370553 0.009927 16 1 0 -0.979810 -2.328678 -0.035346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9404880 1.1069562 0.7048928 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 594.5035824488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.537621069 A.U. after 11 cycles Convg = 0.5225D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001598240 RMS 0.000381648 Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 7.54D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00398 0.02275 0.02324 0.02417 0.02417 Eigenvalues --- 0.02423 0.02474 0.02577 0.02666 0.02829 Eigenvalues --- 0.02899 0.03015 0.04474 0.15951 0.15995 Eigenvalues --- 0.16012 0.16027 0.16309 0.23476 0.23872 Eigenvalues --- 0.24902 0.25053 0.25343 0.25773 0.29223 Eigenvalues --- 0.40231 0.43381 0.44937 0.49715 0.51466 Eigenvalues --- 0.53459 0.54526 0.56340 0.56804 0.59199 Eigenvalues --- 0.60247 0.61087 0.61210 0.63365 0.69491 Eigenvalues --- 0.71877 1.154671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.475 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.01626341 RMS(Int)= 0.00147044 Iteration 2 RMS(Cart)= 0.00115933 RMS(Int)= 0.00097004 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00097004 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57064 -0.00002 0.00000 -0.00266 -0.00266 2.56798 R2 2.51158 0.00026 0.00000 0.00019 0.00019 2.51178 R3 2.04403 -0.00029 0.00000 -0.00208 -0.00208 2.04195 R4 2.59651 0.00046 0.00000 0.00099 0.00099 2.59751 R5 2.75181 -0.00071 0.00000 -0.00495 -0.00496 2.74685 R6 2.61252 -0.00086 0.00000 0.00324 0.00323 2.61575 R7 2.61115 -0.00079 0.00000 -0.00342 -0.00341 2.60774 R8 2.57243 -0.00043 0.00000 0.00073 0.00073 2.57316 R9 2.65058 -0.00116 0.00000 0.01198 0.01197 2.66254 R10 2.31509 0.00160 0.00000 -0.00515 -0.00515 2.30994 R11 2.58248 -0.00094 0.00000 0.00293 0.00293 2.58541 R12 2.61397 -0.00042 0.00000 0.00114 0.00115 2.61512 R13 2.46810 0.00037 0.00000 -0.00491 -0.00491 2.46318 R14 1.90305 -0.00033 0.00000 -0.00232 -0.00232 1.90074 R15 1.90575 -0.00055 0.00000 -0.00195 -0.00195 1.90380 R16 1.90976 0.00003 0.00000 -0.00196 -0.00196 1.90779 R17 1.91075 -0.00046 0.00000 -0.00313 -0.00313 1.90762 A1 1.97050 -0.00021 0.00000 0.00113 0.00112 1.97162 A2 2.13706 0.00017 0.00000 0.00146 0.00146 2.13851 A3 2.17563 0.00004 0.00000 -0.00258 -0.00258 2.17305 A4 2.15867 -0.00052 0.00000 0.00256 0.00255 2.16122 A5 1.81302 0.00020 0.00000 0.00018 0.00018 1.81320 A6 2.31149 0.00032 0.00000 -0.00275 -0.00275 2.30874 A7 2.07885 0.00016 0.00000 0.00050 0.00051 2.07936 A8 1.97391 -0.00028 0.00000 -0.00128 -0.00129 1.97263 A9 2.23042 0.00012 0.00000 0.00077 0.00075 2.23118 A10 1.97049 0.00051 0.00000 -0.00368 -0.00370 1.96679 A11 2.15872 -0.00030 0.00000 0.00768 0.00769 2.16640 A12 2.15398 -0.00021 0.00000 -0.00400 -0.00400 2.14998 A13 2.02127 0.00019 0.00000 -0.00289 -0.00291 2.01836 A14 2.07282 0.00010 0.00000 0.00245 0.00243 2.07525 A15 2.18907 -0.00028 0.00000 0.00039 0.00040 2.18948 A16 2.15439 -0.00039 0.00000 -0.01290 -0.01766 2.13674 A17 2.03184 0.00031 0.00000 -0.00918 -0.01398 2.01786 A18 2.08211 -0.00012 0.00000 -0.00736 -0.01248 2.06963 A19 1.86626 0.00013 0.00000 -0.00062 -0.00062 1.86564 A20 2.24096 -0.00028 0.00000 0.00158 0.00159 2.24255 A21 2.17596 0.00014 0.00000 -0.00097 -0.00096 2.17500 A22 2.03821 0.00013 0.00000 0.00006 -0.00004 2.03817 A23 2.09569 -0.00003 0.00000 0.00060 0.00045 2.09614 A24 2.14890 -0.00011 0.00000 -0.00143 -0.00157 2.14733 A25 1.80108 0.00015 0.00000 0.00060 0.00060 1.80169 A26 2.13101 -0.00000 0.00000 0.00019 0.00019 2.13120 D1 -0.00208 0.00011 0.00000 0.00486 0.00485 0.00277 D2 3.14015 0.00009 0.00000 0.00512 0.00512 -3.13791 D3 -3.14140 0.00001 0.00000 0.00055 0.00054 -3.14086 D4 0.00084 -0.00002 0.00000 0.00081 0.00081 0.00164 D5 0.00237 -0.00014 0.00000 -0.00537 -0.00538 -0.00301 D6 -3.14156 -0.00003 0.00000 -0.00095 -0.00096 3.14067 D7 -0.00486 -0.00002 0.00000 -0.00939 -0.00940 -0.01427 D8 3.13764 -0.00005 0.00000 -0.00369 -0.00370 3.13394 D9 3.14133 -0.00002 0.00000 -0.00695 -0.00696 3.13437 D10 0.00065 -0.00005 0.00000 -0.00125 -0.00125 -0.00060 D11 0.01133 0.00000 0.00000 0.00091 0.00090 0.01223 D12 -3.13006 -0.00016 0.00000 -0.00451 -0.00452 -3.13458 D13 -3.13632 -0.00000 0.00000 -0.00229 -0.00229 -3.13861 D14 0.00548 -0.00016 0.00000 -0.00771 -0.00772 -0.00224 D15 0.00081 -0.00003 0.00000 -0.00204 -0.00203 -0.00122 D16 -3.14139 -0.00001 0.00000 -0.00229 -0.00229 3.13950 D17 -3.13559 -0.00003 0.00000 0.00069 0.00069 -3.13490 D18 0.00539 -0.00001 0.00000 0.00044 0.00044 0.00583 D19 -0.00153 0.00005 0.00000 0.01564 0.01564 0.01412 D20 3.11091 -0.00008 0.00000 -0.01322 -0.01324 3.09767 D21 3.13901 0.00008 0.00000 0.00900 0.00899 -3.13518 D22 -0.03174 -0.00005 0.00000 -0.01987 -0.01989 -0.05163 D23 -0.00183 0.00011 0.00000 0.00401 0.00401 0.00218 D24 3.14077 0.00008 0.00000 0.01032 0.01032 -3.13210 D25 -0.01214 -0.00001 0.00000 0.00052 0.00053 -0.01161 D26 3.12925 0.00015 0.00000 0.00592 0.00590 3.13515 D27 0.12885 0.00084 0.00000 0.06699 0.06620 0.19505 D28 3.08443 -0.00038 0.00000 -0.11641 -0.11561 2.96882 D29 -3.02046 0.00077 0.00000 0.06038 0.05958 -2.96088 D30 -0.06488 -0.00045 0.00000 -0.12303 -0.12223 -0.18711 D31 3.13385 -0.00012 0.00000 -0.02240 -0.02239 3.11147 D32 0.02239 0.00001 0.00000 0.00739 0.00738 0.02977 D33 0.00057 -0.00006 0.00000 -0.01529 -0.01528 -0.01472 D34 -3.11090 0.00007 0.00000 0.01450 0.01448 -3.09641 D35 -3.12602 0.00010 0.00000 0.01437 0.01437 -3.11165 D36 0.00704 0.00003 0.00000 0.00704 0.00703 0.01407 Item Value Threshold Converged? Maximum Force 0.001598 0.002500 YES RMS Force 0.000382 0.001667 YES Maximum Displacement 0.106582 0.010000 NO RMS Displacement 0.016432 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.203605 0.000000 3 C 2.109306 1.374541 0.000000 4 C 3.639366 1.453571 2.495365 0.000000 5 C 4.412242 2.673025 2.353746 2.374129 0.000000 6 N 5.684525 4.040485 3.581132 3.616648 1.368140 7 N 1.358916 1.384197 2.172273 2.595404 4.028051 8 N 3.463210 2.375049 1.379958 2.855753 1.383860 9 N 1.329176 2.281991 1.361656 3.665135 3.660345 10 N 4.506063 2.382850 2.766826 1.408957 1.303461 11 O 4.335929 2.366569 3.615925 1.222366 3.493136 12 H 1.080556 3.237796 3.160086 4.640470 5.485535 13 H 6.007592 4.643833 3.915832 4.451185 2.087885 14 H 6.428608 4.586251 4.364415 3.859345 2.019534 15 H 2.138572 2.126729 3.149831 2.945824 4.786755 16 H 3.945884 3.290869 2.078592 3.864378 2.111188 6 7 8 9 10 6 N 0.000000 7 N 5.388737 0.000000 8 N 2.329296 3.486535 0.000000 9 N 4.786282 2.241175 2.462446 0.000000 10 N 2.301017 3.738440 2.388797 4.120601 0.000000 11 O 4.616978 3.070598 4.078111 4.647467 2.316176 12 H 6.741164 2.143216 4.482197 2.135788 5.575026 13 H 1.005826 5.921834 2.545760 4.947859 3.219897 14 H 1.007447 5.967467 3.222874 5.639107 2.452168 15 H 6.154094 1.009559 4.414623 3.214896 4.269108 16 H 2.555895 4.249996 1.009468 2.729427 3.297852 11 12 13 14 15 11 O 0.000000 12 H 5.213764 0.000000 13 H 5.520779 7.018504 0.000000 14 H 4.666363 7.502341 1.730949 0.000000 15 H 3.011072 2.571085 6.768543 6.633076 0.000000 16 H 5.086647 4.861896 2.365215 3.547963 5.226139 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.643898 -0.769692 0.002391 2 6 0 0.801962 0.439912 0.003657 3 6 0 0.539220 -0.909274 -0.001501 4 6 0 -0.228543 1.465044 -0.001982 5 6 0 -1.749115 -0.358235 -0.001899 6 7 0 -3.040379 -0.809328 -0.032891 7 7 0 2.184423 0.509186 0.005088 8 7 0 -0.772287 -1.338458 0.004513 9 7 0 1.667513 -1.671544 -0.004087 10 7 0 -1.530620 0.926774 0.002558 11 8 0 -0.001072 2.666056 -0.004534 12 1 0 3.697745 -1.008453 0.003439 13 1 0 -3.277829 -1.775528 0.114620 14 1 0 -3.749734 -0.110153 0.118506 15 1 0 2.715657 1.367671 0.006945 16 1 0 -0.982343 -2.324935 -0.037494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399711 1.1073989 0.7050624 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 594.5951511546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.537759579 A.U. after 12 cycles Convg = 0.4788D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004704183 RMS 0.000877823 Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 2.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00240 0.02286 0.02324 0.02417 0.02419 Eigenvalues --- 0.02426 0.02476 0.02564 0.02677 0.02883 Eigenvalues --- 0.02989 0.03275 0.05156 0.15665 0.15985 Eigenvalues --- 0.16016 0.16024 0.16366 0.22624 0.23878 Eigenvalues --- 0.24591 0.25035 0.25399 0.26087 0.28206 Eigenvalues --- 0.40246 0.42475 0.44786 0.48886 0.50921 Eigenvalues --- 0.53620 0.54204 0.56716 0.56854 0.59462 Eigenvalues --- 0.60405 0.61097 0.61270 0.64283 0.70750 Eigenvalues --- 0.78237 1.560591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.234 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01549065 RMS(Int)= 0.00153320 Iteration 2 RMS(Cart)= 0.00115045 RMS(Int)= 0.00112766 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00112766 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112766 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56798 0.00077 0.00000 -0.00202 -0.00203 2.56595 R2 2.51178 0.00009 0.00000 0.00024 0.00024 2.51202 R3 2.04195 0.00053 0.00000 -0.00259 -0.00259 2.03937 R4 2.59751 0.00031 0.00000 0.00183 0.00183 2.59934 R5 2.74685 0.00041 0.00000 -0.00533 -0.00535 2.74150 R6 2.61575 -0.00171 0.00000 0.00091 0.00091 2.61666 R7 2.60774 0.00008 0.00000 -0.00379 -0.00377 2.60397 R8 2.57316 -0.00061 0.00000 0.00003 0.00004 2.57319 R9 2.66254 -0.00365 0.00000 0.00822 0.00821 2.67075 R10 2.30994 0.00470 0.00000 -0.00324 -0.00324 2.30670 R11 2.58541 0.00044 0.00000 0.00281 0.00281 2.58822 R12 2.61512 -0.00009 0.00000 0.00019 0.00021 2.61532 R13 2.46318 0.00196 0.00000 -0.00372 -0.00372 2.45947 R14 1.90074 0.00152 0.00000 -0.00180 -0.00180 1.89894 R15 1.90380 0.00099 0.00000 -0.00183 -0.00183 1.90197 R16 1.90779 0.00094 0.00000 -0.00195 -0.00195 1.90584 R17 1.90762 0.00105 0.00000 -0.00325 -0.00325 1.90436 A1 1.97162 -0.00042 0.00000 0.00118 0.00118 1.97280 A2 2.13851 0.00010 0.00000 0.00151 0.00151 2.14002 A3 2.17305 0.00032 0.00000 -0.00269 -0.00269 2.17037 A4 2.16122 -0.00068 0.00000 0.00083 0.00082 2.16204 A5 1.81320 0.00010 0.00000 0.00027 0.00027 1.81347 A6 2.30874 0.00058 0.00000 -0.00111 -0.00111 2.30763 A7 2.07936 0.00001 0.00000 0.00035 0.00036 2.07972 A8 1.97263 0.00011 0.00000 -0.00108 -0.00109 1.97153 A9 2.23118 -0.00012 0.00000 0.00069 0.00067 2.23184 A10 1.96679 0.00107 0.00000 -0.00178 -0.00181 1.96498 A11 2.16640 -0.00126 0.00000 0.00575 0.00574 2.17215 A12 2.14998 0.00019 0.00000 -0.00393 -0.00393 2.14605 A13 2.01836 0.00054 0.00000 -0.00184 -0.00186 2.01650 A14 2.07525 -0.00007 0.00000 0.00278 0.00276 2.07801 A15 2.18948 -0.00046 0.00000 -0.00103 -0.00102 2.18845 A16 2.13674 -0.00064 0.00000 -0.02603 -0.03119 2.10555 A17 2.01786 0.00064 0.00000 -0.01676 -0.02204 1.99582 A18 2.06963 -0.00048 0.00000 -0.01966 -0.02580 2.04384 A19 1.86564 0.00027 0.00000 -0.00045 -0.00046 1.86519 A20 2.24255 -0.00048 0.00000 0.00063 0.00063 2.24318 A21 2.17500 0.00021 0.00000 -0.00018 -0.00018 2.17481 A22 2.03817 -0.00001 0.00000 0.00103 0.00091 2.03908 A23 2.09614 -0.00005 0.00000 -0.00021 -0.00038 2.09576 A24 2.14733 0.00005 0.00000 -0.00251 -0.00268 2.14465 A25 1.80169 -0.00006 0.00000 0.00010 0.00010 1.80179 A26 2.13120 0.00007 0.00000 0.00046 0.00045 2.13165 D1 0.00277 -0.00019 0.00000 -0.00507 -0.00506 -0.00229 D2 -3.13791 -0.00011 0.00000 -0.00156 -0.00156 -3.13947 D3 -3.14086 -0.00004 0.00000 -0.00075 -0.00074 3.14159 D4 0.00164 0.00004 0.00000 0.00276 0.00276 0.00441 D5 -0.00301 0.00022 0.00000 0.00678 0.00679 0.00378 D6 3.14067 0.00006 0.00000 0.00236 0.00237 -3.14015 D7 -0.01427 0.00013 0.00000 -0.00542 -0.00542 -0.01968 D8 3.13394 0.00008 0.00000 0.00107 0.00107 3.13501 D9 3.13437 0.00010 0.00000 -0.00319 -0.00318 3.13119 D10 -0.00060 0.00006 0.00000 0.00330 0.00330 0.00270 D11 0.01223 -0.00021 0.00000 -0.00669 -0.00669 0.00554 D12 -3.13458 0.00004 0.00000 0.00190 0.00192 -3.13266 D13 -3.13861 -0.00019 0.00000 -0.00961 -0.00961 3.13497 D14 -0.00224 0.00006 0.00000 -0.00101 -0.00100 -0.00324 D15 -0.00122 0.00007 0.00000 0.00096 0.00095 -0.00027 D16 3.13950 0.00000 0.00000 -0.00238 -0.00238 3.13713 D17 -3.13490 0.00006 0.00000 0.00345 0.00345 -3.13145 D18 0.00583 -0.00002 0.00000 0.00012 0.00012 0.00594 D19 0.01412 0.00002 0.00000 0.01667 0.01668 0.03080 D20 3.09767 -0.00011 0.00000 -0.01494 -0.01495 3.08272 D21 -3.13518 0.00008 0.00000 0.00909 0.00911 -3.12608 D22 -0.05163 -0.00006 0.00000 -0.02251 -0.02252 -0.07415 D23 0.00218 -0.00017 0.00000 -0.00617 -0.00616 -0.00398 D24 -3.13210 -0.00022 0.00000 0.00102 0.00101 -3.13108 D25 -0.01161 0.00017 0.00000 0.00719 0.00718 -0.00443 D26 3.13515 -0.00007 0.00000 -0.00135 -0.00131 3.13383 D27 0.19505 0.00167 0.00000 0.08536 0.08394 0.27899 D28 2.96882 0.00016 0.00000 -0.10576 -0.10434 2.86448 D29 -2.96088 0.00161 0.00000 0.07863 0.07720 -2.88368 D30 -0.18711 0.00010 0.00000 -0.11250 -0.11107 -0.29818 D31 3.11147 -0.00011 0.00000 -0.02437 -0.02436 3.08711 D32 0.02977 0.00003 0.00000 0.00815 0.00814 0.03791 D33 -0.01472 -0.00005 0.00000 -0.01718 -0.01717 -0.03189 D34 -3.09641 0.00009 0.00000 0.01535 0.01533 -3.08108 D35 -3.11165 -0.00000 0.00000 0.01208 0.01208 -3.09957 D36 0.01407 -0.00006 0.00000 0.00463 0.00462 0.01870 Item Value Threshold Converged? Maximum Force 0.004704 0.002500 NO RMS Force 0.000878 0.001667 YES Maximum Displacement 0.080767 0.010000 NO RMS Displacement 0.015825 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.202763 0.000000 3 C 2.109502 1.375512 0.000000 4 C 3.635476 1.450741 2.494243 0.000000 5 C 4.411298 2.673305 2.352801 2.376572 0.000000 6 N 5.683279 4.041815 3.579797 3.622016 1.369625 7 N 1.357844 1.384678 2.173644 2.592606 4.028646 8 N 3.461563 2.374414 1.377962 2.855641 1.383969 9 N 1.329302 2.281992 1.361674 3.662790 3.659599 10 N 4.504447 2.382634 2.765036 1.413300 1.301495 11 O 4.335461 2.366089 3.615626 1.220651 3.491728 12 H 1.079186 3.236185 3.158365 4.635924 5.482940 13 H 5.984119 4.622651 3.892415 4.435697 2.070856 14 H 6.411428 4.573476 4.346797 3.855307 2.006416 15 H 2.136998 2.126202 3.150147 2.942461 4.786640 16 H 3.943468 3.288412 2.075150 3.861971 2.108363 6 7 8 9 10 6 N 0.000000 7 N 5.389989 0.000000 8 N 2.329279 3.485967 0.000000 9 N 4.784525 2.241253 2.461070 0.000000 10 N 2.302501 3.739017 2.386534 4.118813 0.000000 11 O 4.618263 3.071822 4.076252 4.647048 2.316148 12 H 6.737845 2.141958 4.478486 2.133237 5.572450 13 H 1.004875 5.900094 2.524546 4.924829 3.203701 14 H 1.006478 5.954564 3.205196 5.620404 2.445790 15 H 6.155056 1.008528 4.413115 3.214046 4.269661 16 H 2.551684 4.247857 1.007746 2.727513 3.292828 11 12 13 14 15 11 O 0.000000 12 H 5.213686 0.000000 13 H 5.502815 6.992856 0.000000 14 H 4.661182 7.483197 1.715906 0.000000 15 H 3.013026 2.570469 6.746455 6.621419 0.000000 16 H 5.082429 4.857277 2.346809 3.528610 5.222894 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.641786 -0.770883 -0.003398 2 6 0 0.801911 0.440287 0.006191 3 6 0 0.536844 -0.909434 0.001162 4 6 0 -0.224136 1.465889 0.002035 5 6 0 -1.749974 -0.356164 -0.004103 6 7 0 -3.041107 -0.810121 -0.056736 7 7 0 2.184938 0.507785 0.002866 8 7 0 -0.773213 -1.336436 0.015288 9 7 0 1.664777 -1.672268 -0.001632 10 7 0 -1.530536 0.926693 -0.000542 11 8 0 -0.001000 2.665963 -0.002564 12 1 0 3.693507 -1.012776 -0.007096 13 1 0 -3.256503 -1.767604 0.159148 14 1 0 -3.733822 -0.119561 0.180478 15 1 0 2.716588 1.364800 0.001406 16 1 0 -0.984367 -2.320290 -0.039460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399293 1.1083549 0.7055656 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 594.7957716887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.537871480 A.U. after 12 cycles Convg = 0.5259D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006729392 RMS 0.001414757 Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 2.04D-01 DXMaxT set to 6.11D-01 Eigenvalues --- 0.00412 0.02277 0.02324 0.02417 0.02420 Eigenvalues --- 0.02431 0.02475 0.02576 0.02713 0.02888 Eigenvalues --- 0.02987 0.03446 0.04703 0.15509 0.15945 Eigenvalues --- 0.16002 0.16036 0.16368 0.22134 0.23888 Eigenvalues --- 0.24450 0.25035 0.25376 0.25722 0.28146 Eigenvalues --- 0.40475 0.42614 0.44768 0.48023 0.50689 Eigenvalues --- 0.53518 0.53912 0.56533 0.56940 0.59501 Eigenvalues --- 0.60488 0.61107 0.61340 0.64517 0.70115 Eigenvalues --- 0.83343 1.750931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.414 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00476618 RMS(Int)= 0.00005992 Iteration 2 RMS(Cart)= 0.00005827 RMS(Int)= 0.00001418 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001418 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56595 0.00140 0.00000 0.00048 0.00048 2.56643 R2 2.51202 -0.00004 0.00000 0.00035 0.00035 2.51237 R3 2.03937 0.00154 0.00000 -0.00120 -0.00120 2.03816 R4 2.59934 -0.00013 0.00000 0.00176 0.00176 2.60110 R5 2.74150 0.00173 0.00000 -0.00164 -0.00164 2.73986 R6 2.61666 -0.00178 0.00000 -0.00328 -0.00328 2.61338 R7 2.60397 0.00125 0.00000 -0.00177 -0.00177 2.60220 R8 2.57319 -0.00049 0.00000 -0.00108 -0.00108 2.57211 R9 2.67075 -0.00500 0.00000 -0.00468 -0.00468 2.66607 R10 2.30670 0.00673 0.00000 0.00263 0.00263 2.30933 R11 2.58822 0.00337 0.00000 -0.00108 -0.00108 2.58714 R12 2.61532 0.00041 0.00000 -0.00186 -0.00186 2.61347 R13 2.45947 0.00295 0.00000 0.00112 0.00112 2.46059 R14 1.89894 0.00378 0.00000 -0.00017 -0.00017 1.89877 R15 1.90197 0.00299 0.00000 -0.00084 -0.00084 1.90113 R16 1.90584 0.00187 0.00000 -0.00022 -0.00022 1.90562 R17 1.90436 0.00273 0.00000 -0.00105 -0.00105 1.90331 A1 1.97280 -0.00075 0.00000 -0.00072 -0.00072 1.97208 A2 2.14002 0.00006 0.00000 0.00106 0.00106 2.14108 A3 2.17037 0.00069 0.00000 -0.00034 -0.00034 2.17002 A4 2.16204 -0.00063 0.00000 -0.00271 -0.00271 2.15933 A5 1.81347 -0.00002 0.00000 0.00015 0.00015 1.81362 A6 2.30763 0.00065 0.00000 0.00257 0.00257 2.31020 A7 2.07972 -0.00011 0.00000 0.00024 0.00024 2.07997 A8 1.97153 0.00039 0.00000 -0.00047 -0.00047 1.97106 A9 2.23184 -0.00027 0.00000 0.00024 0.00024 2.23209 A10 1.96498 0.00130 0.00000 0.00271 0.00271 1.96769 A11 2.17215 -0.00195 0.00000 -0.00206 -0.00206 2.17009 A12 2.14605 0.00065 0.00000 -0.00065 -0.00065 2.14541 A13 2.01650 0.00070 0.00000 0.00052 0.00052 2.01703 A14 2.07801 -0.00029 0.00000 0.00083 0.00083 2.07884 A15 2.18845 -0.00041 0.00000 -0.00140 -0.00140 2.18705 A16 2.10555 -0.00065 0.00000 -0.00694 -0.00700 2.09854 A17 1.99582 0.00105 0.00000 0.00106 0.00099 1.99682 A18 2.04384 -0.00081 0.00000 -0.00493 -0.00501 2.03883 A19 1.86519 0.00041 0.00000 0.00084 0.00084 1.86603 A20 2.24318 -0.00062 0.00000 -0.00203 -0.00203 2.24115 A21 2.17481 0.00021 0.00000 0.00118 0.00118 2.17599 A22 2.03908 -0.00024 0.00000 0.00119 0.00119 2.04027 A23 2.09576 -0.00002 0.00000 -0.00049 -0.00049 2.09527 A24 2.14465 0.00026 0.00000 -0.00107 -0.00108 2.14357 A25 1.80179 -0.00003 0.00000 0.00020 0.00020 1.80199 A26 2.13165 0.00010 0.00000 -0.00005 -0.00005 2.13160 D1 -0.00229 0.00007 0.00000 -0.00045 -0.00045 -0.00274 D2 -3.13947 0.00007 0.00000 0.00029 0.00029 -3.13918 D3 3.14159 -0.00002 0.00000 -0.00061 -0.00061 3.14097 D4 0.00441 -0.00002 0.00000 0.00012 0.00012 0.00453 D5 0.00378 -0.00013 0.00000 0.00020 0.00020 0.00398 D6 -3.14015 -0.00004 0.00000 0.00037 0.00037 -3.13977 D7 -0.01968 0.00012 0.00000 0.00101 0.00101 -0.01868 D8 3.13501 -0.00006 0.00000 -0.00026 -0.00026 3.13474 D9 3.13119 0.00008 0.00000 0.00088 0.00088 3.13207 D10 0.00270 -0.00011 0.00000 -0.00039 -0.00039 0.00231 D11 0.00554 -0.00001 0.00000 -0.00211 -0.00211 0.00343 D12 -3.13266 -0.00025 0.00000 -0.00362 -0.00362 -3.13629 D13 3.13497 0.00004 0.00000 -0.00197 -0.00197 3.13300 D14 -0.00324 -0.00020 0.00000 -0.00348 -0.00348 -0.00672 D15 -0.00027 0.00003 0.00000 0.00048 0.00048 0.00022 D16 3.13713 0.00002 0.00000 -0.00023 -0.00023 3.13690 D17 -3.13145 -0.00002 0.00000 0.00038 0.00038 -3.13107 D18 0.00594 -0.00002 0.00000 -0.00033 -0.00033 0.00562 D19 0.03080 -0.00017 0.00000 0.00070 0.00070 0.03149 D20 3.08272 -0.00023 0.00000 -0.00383 -0.00383 3.07889 D21 -3.12608 0.00006 0.00000 0.00218 0.00218 -3.12390 D22 -0.07415 -0.00000 0.00000 -0.00235 -0.00235 -0.07650 D23 -0.00398 0.00015 0.00000 0.00013 0.00013 -0.00385 D24 -3.13108 -0.00006 0.00000 -0.00127 -0.00127 -3.13236 D25 -0.00443 -0.00004 0.00000 0.00164 0.00164 -0.00279 D26 3.13383 0.00019 0.00000 0.00313 0.00313 3.13696 D27 0.27899 0.00195 0.00000 0.02672 0.02670 0.30569 D28 2.86448 0.00098 0.00000 0.00551 0.00553 2.87002 D29 -2.88368 0.00183 0.00000 0.02450 0.02448 -2.85919 D30 -0.29818 0.00086 0.00000 0.00329 0.00331 -0.29487 D31 3.08711 0.00001 0.00000 -0.00350 -0.00350 3.08361 D32 0.03791 0.00008 0.00000 0.00113 0.00113 0.03905 D33 -0.03189 0.00013 0.00000 -0.00115 -0.00115 -0.03304 D34 -3.08108 0.00021 0.00000 0.00348 0.00348 -3.07761 D35 -3.09957 0.00010 0.00000 0.00229 0.00229 -3.09728 D36 0.01870 -0.00002 0.00000 -0.00013 -0.00013 0.01857 Item Value Threshold Converged? Maximum Force 0.006729 0.002500 NO RMS Force 0.001415 0.001667 YES Maximum Displacement 0.031081 0.010000 NO RMS Displacement 0.004773 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.202249 0.000000 3 C 2.109365 1.376444 0.000000 4 C 3.634574 1.449873 2.492485 0.000000 5 C 4.410472 2.674123 2.352024 2.374860 0.000000 6 N 5.681704 4.041977 3.578393 3.619874 1.369054 7 N 1.358098 1.382942 2.173132 2.591698 4.027523 8 N 3.460581 2.374580 1.377025 2.852653 1.382986 9 N 1.329489 2.281938 1.361102 3.660897 3.658147 10 N 4.502898 2.382008 2.763777 1.410826 1.302086 11 O 4.335120 2.365234 3.615053 1.222043 3.491354 12 H 1.078549 3.235082 3.157465 4.634847 5.481383 13 H 5.979000 4.618436 3.887469 4.428518 2.066247 14 H 6.411029 4.574409 4.346241 3.854031 2.006180 15 H 2.136117 2.125146 3.149913 2.943609 4.786593 16 H 3.941944 3.287905 2.073559 3.858294 2.106402 6 7 8 9 10 6 N 0.000000 7 N 5.388166 0.000000 8 N 2.328348 3.484362 0.000000 9 N 4.782357 2.241091 2.459860 0.000000 10 N 2.303072 3.736864 2.385312 4.116966 0.000000 11 O 4.617415 3.071101 4.074654 4.646220 2.314721 12 H 6.735445 2.142260 4.476745 2.132671 5.570352 13 H 1.004785 5.894013 2.520857 4.919783 3.199546 14 H 1.006032 5.953814 3.204679 5.619269 2.446805 15 H 6.154314 1.008412 4.412001 3.213397 4.268814 16 H 2.549784 4.245728 1.007190 2.725811 3.291007 11 12 13 14 15 11 O 0.000000 12 H 5.213267 0.000000 13 H 5.496755 6.987022 0.000000 14 H 4.660734 7.482128 1.712818 0.000000 15 H 3.014054 2.569565 6.741018 6.621958 0.000000 16 H 5.080169 4.854968 2.344960 3.527223 5.221023 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.641318 -0.770730 -0.004681 2 6 0 0.802602 0.441255 0.006098 3 6 0 0.536517 -0.909221 0.002584 4 6 0 -0.224979 1.464091 0.002066 5 6 0 -1.749676 -0.356685 -0.003974 6 7 0 -3.039972 -0.810863 -0.060257 7 7 0 2.183924 0.508012 0.001434 8 7 0 -0.772808 -1.335424 0.017256 9 7 0 1.663861 -1.671900 -0.001028 10 7 0 -1.529417 0.926634 -0.001393 11 8 0 -0.001639 2.665550 -0.000236 12 1 0 3.692244 -1.013211 -0.009824 13 1 0 -3.251813 -1.763784 0.177777 14 1 0 -3.734226 -0.120320 0.170530 15 1 0 2.716928 1.364046 -0.001516 16 1 0 -0.983839 -2.318609 -0.039713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9409657 1.1091212 0.7060315 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 594.9739428779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.538017444 A.U. after 11 cycles Convg = 0.5110D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005256315 RMS 0.001348676 Step number 9 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.77D+00 RLast= 4.05D-02 DXMaxT set to 6.11D-01 Eigenvalues --- 0.00319 0.01914 0.02324 0.02327 0.02418 Eigenvalues --- 0.02425 0.02439 0.02477 0.02623 0.02730 Eigenvalues --- 0.02890 0.03003 0.03579 0.15932 0.15978 Eigenvalues --- 0.16010 0.16177 0.16789 0.23561 0.23902 Eigenvalues --- 0.24297 0.25073 0.25329 0.25599 0.28971 Eigenvalues --- 0.40677 0.44742 0.46549 0.47942 0.50642 Eigenvalues --- 0.53356 0.53814 0.56688 0.57798 0.59802 Eigenvalues --- 0.60673 0.61090 0.61369 0.65181 0.70433 Eigenvalues --- 0.95403 1.274331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.945 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 4.27612 -3.27612 Cosine: 0.945 > 0.500 Length: 1.060 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02953413 RMS(Int)= 0.00414062 Iteration 2 RMS(Cart)= 0.00354915 RMS(Int)= 0.00207332 Iteration 3 RMS(Cart)= 0.00003428 RMS(Int)= 0.00207300 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00207300 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56643 0.00130 0.00157 0.00001 0.00157 2.56800 R2 2.51237 -0.00011 0.00116 -0.00013 0.00103 2.51340 R3 2.03816 0.00197 -0.00394 0.00084 -0.00311 2.03506 R4 2.60110 -0.00066 0.00577 -0.00003 0.00575 2.60685 R5 2.73986 0.00238 -0.00537 -0.00042 -0.00584 2.73403 R6 2.61338 -0.00076 -0.01074 0.00029 -0.01046 2.60293 R7 2.60220 0.00208 -0.00580 0.00008 -0.00568 2.59652 R8 2.57211 -0.00009 -0.00354 0.00014 -0.00340 2.56871 R9 2.66607 -0.00375 -0.01532 0.00182 -0.01355 2.65253 R10 2.30933 0.00526 0.00862 -0.00071 0.00792 2.31724 R11 2.58714 0.00417 -0.00353 0.00724 0.00371 2.59084 R12 2.61347 0.00100 -0.00609 0.00018 -0.00586 2.60761 R13 2.46059 0.00256 0.00366 -0.00168 0.00199 2.46257 R14 1.89877 0.00414 -0.00056 0.00357 0.00301 1.90178 R15 1.90113 0.00352 -0.00276 0.00260 -0.00015 1.90097 R16 1.90562 0.00200 -0.00071 0.00056 -0.00015 1.90547 R17 1.90331 0.00330 -0.00344 0.00112 -0.00232 1.90099 A1 1.97208 -0.00069 -0.00235 -0.00005 -0.00240 1.96968 A2 2.14108 -0.00007 0.00348 -0.00038 0.00310 2.14418 A3 2.17002 0.00076 -0.00113 0.00043 -0.00070 2.16932 A4 2.15933 -0.00020 -0.00888 0.00061 -0.00827 2.15105 A5 1.81362 -0.00009 0.00048 -0.00010 0.00039 1.81400 A6 2.31020 0.00029 0.00841 -0.00053 0.00787 2.31807 A7 2.07997 -0.00015 0.00080 0.00033 0.00122 2.08118 A8 1.97106 0.00048 -0.00154 -0.00001 -0.00159 1.96947 A9 2.23209 -0.00032 0.00080 -0.00032 0.00041 2.23249 A10 1.96769 0.00088 0.00887 -0.00083 0.00799 1.97568 A11 2.17009 -0.00174 -0.00674 0.00125 -0.00546 2.16463 A12 2.14541 0.00087 -0.00212 -0.00043 -0.00253 2.14287 A13 2.01703 0.00056 0.00172 -0.00385 -0.00223 2.01480 A14 2.07884 -0.00037 0.00272 0.00204 0.00466 2.08351 A15 2.18705 -0.00019 -0.00459 0.00163 -0.00290 2.18415 A16 2.09854 -0.00017 -0.02295 -0.03186 -0.06290 2.03564 A17 1.99682 0.00045 0.00325 -0.03061 -0.03575 1.96106 A18 2.03883 -0.00070 -0.01640 -0.03295 -0.06126 1.97757 A19 1.86603 0.00028 0.00275 0.00006 0.00280 1.86883 A20 2.24115 -0.00040 -0.00663 -0.00021 -0.00684 2.23431 A21 2.17599 0.00012 0.00388 0.00015 0.00402 2.18002 A22 2.04027 -0.00043 0.00390 -0.00147 0.00221 2.04248 A23 2.09527 0.00005 -0.00161 0.00001 -0.00206 2.09320 A24 2.14357 0.00037 -0.00352 -0.00148 -0.00545 2.13812 A25 1.80199 0.00003 0.00066 0.00010 0.00079 1.80277 A26 2.13160 0.00010 -0.00016 -0.00050 -0.00064 2.13096 D1 -0.00274 0.00009 -0.00146 -0.00004 -0.00150 -0.00424 D2 -3.13918 0.00007 0.00095 0.00087 0.00181 -3.13737 D3 3.14097 -0.00001 -0.00201 0.00014 -0.00188 3.13910 D4 0.00453 -0.00003 0.00039 0.00105 0.00144 0.00597 D5 0.00398 -0.00014 0.00064 0.00079 0.00143 0.00541 D6 -3.13977 -0.00005 0.00121 0.00061 0.00181 -3.13796 D7 -0.01868 0.00012 0.00330 -0.00099 0.00231 -0.01637 D8 3.13474 -0.00006 -0.00087 -0.00053 -0.00141 3.13333 D9 3.13207 0.00008 0.00288 0.00083 0.00370 3.13577 D10 0.00231 -0.00010 -0.00129 0.00128 -0.00002 0.00229 D11 0.00343 0.00002 -0.00691 -0.00386 -0.01079 -0.00735 D12 -3.13629 -0.00018 -0.01187 0.00087 -0.01098 3.13592 D13 3.13300 0.00006 -0.00645 -0.00624 -0.01272 3.12028 D14 -0.00672 -0.00013 -0.01141 -0.00151 -0.01291 -0.01963 D15 0.00022 0.00001 0.00158 -0.00072 0.00087 0.00108 D16 3.13690 0.00003 -0.00074 -0.00160 -0.00236 3.13454 D17 -3.13107 -0.00003 0.00125 0.00131 0.00259 -3.12848 D18 0.00562 -0.00001 -0.00108 0.00044 -0.00064 0.00498 D19 0.03149 -0.00019 0.00229 0.00728 0.00955 0.04104 D20 3.07889 -0.00024 -0.01256 -0.02672 -0.03931 3.03958 D21 -3.12390 0.00002 0.00713 0.00675 0.01387 -3.11003 D22 -0.07650 -0.00003 -0.00771 -0.02725 -0.03498 -0.11149 D23 -0.00385 0.00015 0.00044 -0.00129 -0.00084 -0.00469 D24 -3.13236 -0.00005 -0.00417 -0.00080 -0.00496 -3.13731 D25 -0.00279 -0.00007 0.00538 0.00222 0.00763 0.00484 D26 3.13696 0.00012 0.01024 -0.00244 0.00782 -3.13841 D27 0.30569 0.00183 0.08749 0.12118 0.20477 0.51046 D28 2.87002 0.00088 0.01813 -0.05633 -0.03428 2.83573 D29 -2.85919 0.00174 0.08021 0.11285 0.18914 -2.67005 D30 -0.29487 0.00079 0.01085 -0.06466 -0.04992 -0.34479 D31 3.08361 0.00005 -0.01146 -0.01839 -0.02978 3.05383 D32 0.03905 0.00013 0.00371 0.01654 0.02022 0.05927 D33 -0.03304 0.00015 -0.00378 -0.00947 -0.01323 -0.04627 D34 -3.07761 0.00022 0.01139 0.02546 0.03677 -3.04084 D35 -3.09728 0.00008 0.00752 0.01380 0.02134 -3.07594 D36 0.01857 -0.00000 -0.00043 0.00452 0.00410 0.02267 Item Value Threshold Converged? Maximum Force 0.005256 0.002500 NO RMS Force 0.001349 0.001667 YES Maximum Displacement 0.213039 0.010000 NO RMS Displacement 0.030719 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200728 0.000000 3 C 2.109025 1.379487 0.000000 4 C 3.631382 1.446784 2.486874 0.000000 5 C 4.406652 2.675509 2.348414 2.369004 0.000000 6 N 5.676687 4.044262 3.574149 3.617059 1.371016 7 N 1.358927 1.377409 2.171498 2.588286 4.022632 8 N 3.457432 2.375462 1.374020 2.843990 1.379888 9 N 1.330034 2.281786 1.359303 3.654665 3.652471 10 N 4.497692 2.379778 2.759382 1.403657 1.303137 11 O 4.334365 2.362666 3.613356 1.226232 3.489290 12 H 1.076906 3.231966 3.155140 4.631278 5.475633 13 H 5.947283 4.581730 3.856154 4.377837 2.032126 14 H 6.386467 4.553137 4.321995 3.827127 1.985196 15 H 2.133366 2.122146 3.149489 2.947031 4.785521 16 H 3.937054 3.286100 2.068635 3.846455 2.099510 6 7 8 9 10 6 N 0.000000 7 N 5.383481 0.000000 8 N 2.325743 3.479377 0.000000 9 N 4.774751 2.240457 2.455787 0.000000 10 N 2.308828 3.729768 2.381674 4.110687 0.000000 11 O 4.618516 3.069123 4.070125 4.643727 2.310315 12 H 6.727920 2.143401 4.471596 2.131369 5.563714 13 H 1.006380 5.852929 2.497518 4.893405 3.158713 14 H 1.005952 5.927070 3.183550 5.594066 2.427499 15 H 6.153852 1.008331 4.409001 3.211395 4.266351 16 H 2.540207 4.238634 1.005962 2.720744 3.284219 11 12 13 14 15 11 O 0.000000 12 H 5.212427 0.000000 13 H 5.446692 6.954927 0.000000 14 H 4.637340 7.455917 1.681021 0.000000 15 H 3.018046 2.566517 6.700087 6.599606 0.000000 16 H 5.072505 4.848076 2.346788 3.508659 5.214940 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.639494 -0.769130 -0.011561 2 6 0 0.803916 0.444742 0.007671 3 6 0 0.535179 -0.908313 0.010196 4 6 0 -0.228360 1.458441 0.004949 5 6 0 -1.748016 -0.358903 -0.004459 6 7 0 -3.036397 -0.819412 -0.092150 7 7 0 2.179731 0.509645 -0.005636 8 7 0 -0.771377 -1.333117 0.029794 9 7 0 1.661046 -1.669931 0.002132 10 7 0 -1.526801 0.925321 -0.004343 11 8 0 -0.005844 2.664310 0.008454 12 1 0 3.688401 -1.012765 -0.024298 13 1 0 -3.222063 -1.720690 0.315316 14 1 0 -3.711372 -0.119448 0.165532 15 1 0 2.717041 1.362821 -0.016616 16 1 0 -0.981958 -2.312962 -0.056918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9432658 1.1121854 0.7078669 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 595.5887080610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.538363344 A.U. after 12 cycles Convg = 0.8321D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009411270 RMS 0.001889733 Step number 10 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.83D-01 RLast= 3.14D-01 DXMaxT set to 8.64D-01 Eigenvalues --- 0.00940 0.01516 0.02312 0.02329 0.02418 Eigenvalues --- 0.02428 0.02440 0.02477 0.02633 0.02828 Eigenvalues --- 0.02935 0.03016 0.03588 0.15842 0.15886 Eigenvalues --- 0.16013 0.16138 0.16880 0.23647 0.23915 Eigenvalues --- 0.24318 0.25064 0.25326 0.25628 0.29153 Eigenvalues --- 0.40668 0.44746 0.46671 0.47885 0.50562 Eigenvalues --- 0.53267 0.53810 0.56697 0.57851 0.59768 Eigenvalues --- 0.60740 0.61092 0.61467 0.65375 0.70475 Eigenvalues --- 0.97990 1.437691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.176 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01394996 RMS(Int)= 0.00074174 Iteration 2 RMS(Cart)= 0.00064078 RMS(Int)= 0.00039124 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039124 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56800 0.00098 0.00000 0.00238 0.00238 2.57038 R2 2.51340 -0.00035 0.00000 -0.00003 -0.00003 2.51337 R3 2.03506 0.00307 0.00000 0.00169 0.00169 2.03675 R4 2.60685 -0.00221 0.00000 -0.00037 -0.00037 2.60648 R5 2.73403 0.00436 0.00000 0.00401 0.00401 2.73804 R6 2.60293 0.00255 0.00000 -0.00328 -0.00328 2.59965 R7 2.59652 0.00482 0.00000 0.00269 0.00269 2.59921 R8 2.56871 0.00119 0.00000 -0.00097 -0.00097 2.56774 R9 2.65253 0.00079 0.00000 -0.01079 -0.01079 2.64173 R10 2.31724 0.00068 0.00000 0.00495 0.00495 2.32219 R11 2.59084 0.00941 0.00000 -0.00013 -0.00013 2.59072 R12 2.60761 0.00267 0.00000 -0.00163 -0.00163 2.60598 R13 2.46257 0.00119 0.00000 0.00399 0.00399 2.46656 R14 1.90178 0.00583 0.00000 0.00304 0.00304 1.90482 R15 1.90097 0.00592 0.00000 0.00243 0.00243 1.90340 R16 1.90547 0.00217 0.00000 0.00179 0.00179 1.90726 R17 1.90099 0.00478 0.00000 0.00260 0.00260 1.90359 A1 1.96968 -0.00039 0.00000 -0.00084 -0.00084 1.96884 A2 2.14418 -0.00052 0.00000 -0.00136 -0.00136 2.14282 A3 2.16932 0.00092 0.00000 0.00219 0.00219 2.17151 A4 2.15105 0.00103 0.00000 -0.00287 -0.00287 2.14818 A5 1.81400 -0.00027 0.00000 0.00014 0.00014 1.81415 A6 2.31807 -0.00077 0.00000 0.00274 0.00274 2.32081 A7 2.08118 -0.00040 0.00000 -0.00040 -0.00041 2.08078 A8 1.96947 0.00072 0.00000 0.00085 0.00085 1.97032 A9 2.23249 -0.00031 0.00000 -0.00041 -0.00041 2.23208 A10 1.97568 -0.00047 0.00000 0.00380 0.00379 1.97947 A11 2.16463 -0.00101 0.00000 -0.00693 -0.00693 2.15770 A12 2.14287 0.00149 0.00000 0.00313 0.00314 2.14601 A13 2.01480 0.00050 0.00000 0.00190 0.00189 2.01669 A14 2.08351 -0.00061 0.00000 -0.00120 -0.00120 2.08231 A15 2.18415 0.00011 0.00000 -0.00051 -0.00052 2.18363 A16 2.03564 0.00191 0.00000 0.02923 0.02758 2.06322 A17 1.96106 -0.00004 0.00000 0.02619 0.02450 1.98556 A18 1.97757 -0.00014 0.00000 0.02619 0.02399 2.00156 A19 1.86883 -0.00025 0.00000 0.00032 0.00032 1.86914 A20 2.23431 0.00037 0.00000 -0.00170 -0.00170 2.23261 A21 2.18002 -0.00012 0.00000 0.00139 0.00139 2.18140 A22 2.04248 -0.00053 0.00000 0.00063 0.00059 2.04307 A23 2.09320 0.00024 0.00000 0.00082 0.00078 2.09399 A24 2.13812 0.00029 0.00000 0.00053 0.00049 2.13862 A25 1.80277 0.00019 0.00000 -0.00049 -0.00049 1.80228 A26 2.13096 0.00027 0.00000 -0.00017 -0.00017 2.13079 D1 -0.00424 0.00011 0.00000 -0.00312 -0.00312 -0.00736 D2 -3.13737 0.00006 0.00000 -0.00317 -0.00317 -3.14054 D3 3.13910 0.00001 0.00000 -0.00071 -0.00071 3.13838 D4 0.00597 -0.00005 0.00000 -0.00076 -0.00076 0.00520 D5 0.00541 -0.00019 0.00000 0.00303 0.00303 0.00844 D6 -3.13796 -0.00009 0.00000 0.00058 0.00058 -3.13738 D7 -0.01637 0.00005 0.00000 0.00667 0.00667 -0.00970 D8 3.13333 -0.00012 0.00000 0.00164 0.00164 3.13497 D9 3.13577 0.00003 0.00000 0.00513 0.00513 3.14090 D10 0.00229 -0.00014 0.00000 0.00010 0.00010 0.00239 D11 -0.00735 0.00028 0.00000 0.00140 0.00140 -0.00595 D12 3.13592 -0.00010 0.00000 0.00016 0.00017 3.13608 D13 3.12028 0.00032 0.00000 0.00341 0.00340 3.12369 D14 -0.01963 -0.00006 0.00000 0.00217 0.00217 -0.01747 D15 0.00108 0.00002 0.00000 0.00172 0.00172 0.00280 D16 3.13454 0.00007 0.00000 0.00175 0.00175 3.13629 D17 -3.12848 -0.00002 0.00000 0.00001 0.00001 -3.12847 D18 0.00498 0.00003 0.00000 0.00005 0.00004 0.00502 D19 0.04104 -0.00035 0.00000 -0.01262 -0.01262 0.02842 D20 3.03958 -0.00032 0.00000 0.00235 0.00235 3.04193 D21 -3.11003 -0.00015 0.00000 -0.00674 -0.00674 -3.11677 D22 -0.11149 -0.00011 0.00000 0.00823 0.00823 -0.10326 D23 -0.00469 0.00020 0.00000 -0.00188 -0.00188 -0.00657 D24 -3.13731 0.00001 0.00000 -0.00744 -0.00745 3.13843 D25 0.00484 -0.00034 0.00000 -0.00310 -0.00310 0.00173 D26 -3.13841 0.00004 0.00000 -0.00189 -0.00189 -3.14030 D27 0.51046 0.00024 0.00000 -0.01247 -0.01311 0.49735 D28 2.83573 0.00197 0.00000 0.08589 0.08654 2.92227 D29 -2.67005 0.00034 0.00000 -0.00770 -0.00834 -2.67839 D30 -0.34479 0.00207 0.00000 0.09067 0.09131 -0.25348 D31 3.05383 0.00039 0.00000 0.01671 0.01671 3.07055 D32 0.05927 0.00036 0.00000 0.00130 0.00131 0.06057 D33 -0.04627 0.00031 0.00000 0.01164 0.01164 -0.03464 D34 -3.04084 0.00028 0.00000 -0.00377 -0.00377 -3.04461 D35 -3.07594 -0.00005 0.00000 -0.00880 -0.00879 -3.08473 D36 0.02267 0.00007 0.00000 -0.00347 -0.00347 0.01919 Item Value Threshold Converged? Maximum Force 0.009411 0.002500 NO RMS Force 0.001890 0.001667 NO Maximum Displacement 0.093800 0.010000 NO RMS Displacement 0.013803 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200594 0.000000 3 C 2.108195 1.379291 0.000000 4 C 3.633921 1.448908 2.486653 0.000000 5 C 4.406953 2.676422 2.349313 2.365664 0.000000 6 N 5.678437 4.045635 3.576566 3.612706 1.370950 7 N 1.360186 1.375675 2.170101 2.590207 4.021904 8 N 3.458009 2.376235 1.375443 2.841647 1.379025 9 N 1.330017 2.281840 1.358790 3.655562 3.652558 10 N 4.497726 2.379797 2.760250 1.397946 1.305247 11 O 4.334158 2.362505 3.613202 1.228849 3.490423 12 H 1.077800 3.232105 3.155669 4.634275 5.477057 13 H 5.971399 4.604163 3.880928 4.391344 2.049919 14 H 6.406110 4.570700 4.342516 3.834974 2.001735 15 H 2.134492 2.122096 3.149387 2.951240 4.786377 16 H 3.938776 3.288453 2.071503 3.845793 2.100140 6 7 8 9 10 6 N 0.000000 7 N 5.383574 0.000000 8 N 2.326347 3.479080 0.000000 9 N 4.776734 2.240872 2.456359 0.000000 10 N 2.309762 3.727895 2.382438 4.111101 0.000000 11 O 4.618686 3.067251 4.070454 4.643626 2.309417 12 H 6.731123 2.144520 4.473717 2.133335 5.564299 13 H 1.007988 5.874800 2.521685 4.917476 3.174189 14 H 1.007238 5.943382 3.203287 5.614546 2.439203 15 H 6.155227 1.009279 4.410021 3.212371 4.265692 16 H 2.542502 4.240050 1.007336 2.722406 3.286845 11 12 13 14 15 11 O 0.000000 12 H 5.211690 0.000000 13 H 5.462722 6.980741 0.000000 14 H 4.646843 7.476917 1.696604 0.000000 15 H 3.017002 2.566249 6.722546 6.615908 0.000000 16 H 5.074490 4.851537 2.369553 3.527083 5.217590 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.640696 -0.769194 -0.011585 2 6 0 0.805299 0.444716 0.007192 3 6 0 0.537204 -0.908266 0.010027 4 6 0 -0.231855 1.456468 0.004669 5 6 0 -1.747222 -0.360110 -0.004016 6 7 0 -3.037130 -0.818419 -0.078812 7 7 0 2.179357 0.510346 -0.004537 8 7 0 -0.770783 -1.333552 0.022169 9 7 0 1.662348 -1.670053 0.003749 10 7 0 -1.525278 0.926128 -0.002238 11 8 0 -0.004500 2.664098 0.007772 12 1 0 3.691026 -1.010653 -0.024154 13 1 0 -3.245021 -1.722967 0.314396 14 1 0 -3.730465 -0.110990 0.103834 15 1 0 2.717875 1.363901 -0.013853 16 1 0 -0.981753 -2.314907 -0.062444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9439172 1.1112079 0.7074526 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 595.4308380840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.538618588 A.U. after 11 cycles Convg = 0.8683D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005377924 RMS 0.001400159 Step number 11 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.85D-01 RLast= 1.39D-01 DXMaxT set to 8.64D-01 Eigenvalues --- 0.00602 0.01852 0.02303 0.02331 0.02418 Eigenvalues --- 0.02434 0.02444 0.02479 0.02668 0.02823 Eigenvalues --- 0.02935 0.03031 0.03696 0.15877 0.16020 Eigenvalues --- 0.16068 0.16236 0.17390 0.23909 0.24051 Eigenvalues --- 0.24738 0.25079 0.25394 0.25950 0.29857 Eigenvalues --- 0.40661 0.44748 0.46505 0.50301 0.51927 Eigenvalues --- 0.53458 0.53806 0.56738 0.58672 0.60155 Eigenvalues --- 0.61080 0.61335 0.62287 0.66295 0.71151 Eigenvalues --- 1.00549 1.197471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.534 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.04352 -0.04352 Cosine: 0.984 > 0.970 Length: 1.017 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01902216 RMS(Int)= 0.00089596 Iteration 2 RMS(Cart)= 0.00082481 RMS(Int)= 0.00024365 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00024365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024365 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57038 0.00028 0.00010 0.00157 0.00167 2.57205 R2 2.51337 -0.00029 -0.00000 -0.00018 -0.00018 2.51319 R3 2.03675 0.00239 0.00007 0.00164 0.00171 2.03846 R4 2.60648 -0.00220 -0.00002 -0.00036 -0.00037 2.60611 R5 2.73804 0.00346 0.00017 0.00250 0.00266 2.74070 R6 2.59965 0.00349 -0.00014 -0.00114 -0.00128 2.59837 R7 2.59921 0.00402 0.00012 0.00214 0.00227 2.60148 R8 2.56774 0.00152 -0.00004 -0.00015 -0.00019 2.56755 R9 2.64173 0.00312 -0.00047 -0.00418 -0.00466 2.63708 R10 2.32219 -0.00217 0.00022 0.00277 0.00298 2.32517 R11 2.59072 0.00538 -0.00001 0.00732 0.00731 2.59803 R12 2.60598 0.00252 -0.00007 -0.00104 -0.00110 2.60488 R13 2.46656 -0.00008 0.00017 0.00103 0.00120 2.46776 R14 1.90482 0.00307 0.00013 0.00481 0.00494 1.90976 R15 1.90340 0.00359 0.00011 0.00397 0.00407 1.90748 R16 1.90726 0.00132 0.00008 0.00134 0.00142 1.90868 R17 1.90359 0.00344 0.00011 0.00239 0.00250 1.90609 A1 1.96884 -0.00027 -0.00004 -0.00119 -0.00123 1.96761 A2 2.14282 -0.00043 -0.00006 -0.00088 -0.00094 2.14188 A3 2.17151 0.00070 0.00010 0.00208 0.00217 2.17369 A4 2.14818 0.00137 -0.00012 -0.00132 -0.00144 2.14674 A5 1.81415 -0.00031 0.00001 0.00001 0.00001 1.81416 A6 2.32081 -0.00107 0.00012 0.00131 0.00143 2.32224 A7 2.08078 -0.00026 -0.00002 -0.00030 -0.00030 2.08047 A8 1.97032 0.00045 0.00004 0.00009 0.00011 1.97044 A9 2.23208 -0.00018 -0.00002 0.00023 0.00019 2.23227 A10 1.97947 -0.00107 0.00017 0.00160 0.00174 1.98122 A11 2.15770 -0.00016 -0.00030 -0.00340 -0.00371 2.15399 A12 2.14601 0.00123 0.00014 0.00180 0.00193 2.14794 A13 2.01669 0.00009 0.00008 -0.00126 -0.00120 2.01549 A14 2.08231 -0.00057 -0.00005 0.00079 0.00072 2.08303 A15 2.18363 0.00048 -0.00002 0.00030 0.00029 2.18392 A16 2.06322 0.00098 0.00120 -0.01923 -0.01900 2.04422 A17 1.98556 -0.00177 0.00107 -0.01802 -0.01796 1.96760 A18 2.00156 0.00033 0.00104 -0.02039 -0.02073 1.98083 A19 1.86914 -0.00026 0.00001 0.00056 0.00058 1.86972 A20 2.23261 0.00054 -0.00007 -0.00132 -0.00139 2.23122 A21 2.18140 -0.00028 0.00006 0.00075 0.00081 2.18221 A22 2.04307 -0.00056 0.00003 0.00007 0.00005 2.04312 A23 2.09399 0.00025 0.00003 0.00049 0.00042 2.09441 A24 2.13862 0.00031 0.00002 -0.00332 -0.00339 2.13522 A25 1.80228 0.00040 -0.00002 0.00056 0.00054 1.80282 A26 2.13079 0.00005 -0.00001 -0.00024 -0.00025 2.13054 D1 -0.00736 0.00031 -0.00014 0.00059 0.00045 -0.00691 D2 -3.14054 0.00018 -0.00014 0.00116 0.00102 -3.13952 D3 3.13838 0.00005 -0.00003 -0.00098 -0.00101 3.13738 D4 0.00520 -0.00008 -0.00003 -0.00041 -0.00044 0.00476 D5 0.00844 -0.00040 0.00013 -0.00301 -0.00287 0.00557 D6 -3.13738 -0.00014 0.00003 -0.00142 -0.00139 -3.13877 D7 -0.00970 -0.00004 0.00029 0.00046 0.00075 -0.00895 D8 3.13497 -0.00019 0.00007 -0.00423 -0.00416 3.13081 D9 3.14090 -0.00004 0.00022 0.00053 0.00076 -3.14152 D10 0.00239 -0.00018 0.00000 -0.00415 -0.00415 -0.00175 D11 -0.00595 0.00037 0.00006 0.00582 0.00589 -0.00006 D12 3.13608 -0.00008 0.00001 -0.00421 -0.00419 3.13189 D13 3.12369 0.00038 0.00015 0.00571 0.00586 3.12954 D14 -0.01747 -0.00007 0.00009 -0.00433 -0.00422 -0.02169 D15 0.00280 -0.00007 0.00007 0.00208 0.00215 0.00495 D16 3.13629 0.00006 0.00008 0.00152 0.00160 3.13789 D17 -3.12847 -0.00009 0.00000 0.00219 0.00219 -3.12628 D18 0.00502 0.00004 0.00000 0.00163 0.00163 0.00666 D19 0.02842 -0.00028 -0.00055 -0.00467 -0.00522 0.02320 D20 3.04193 -0.00033 0.00010 -0.02834 -0.02826 3.01368 D21 -3.11677 -0.00011 -0.00029 0.00080 0.00051 -3.11626 D22 -0.10326 -0.00015 0.00036 -0.02287 -0.02253 -0.12579 D23 -0.00657 0.00035 -0.00008 0.00444 0.00436 -0.00222 D24 3.13843 0.00019 -0.00032 -0.00074 -0.00107 3.13736 D25 0.00173 -0.00041 -0.00014 -0.00820 -0.00834 -0.00660 D26 -3.14030 0.00004 -0.00008 0.00176 0.00170 -3.13859 D27 0.49735 0.00083 -0.00057 0.10645 0.10543 0.60278 D28 2.92227 0.00032 0.00377 0.02292 0.02713 2.94939 D29 -2.67839 0.00083 -0.00036 0.10090 0.10009 -2.57830 D30 -0.25348 0.00032 0.00397 0.01737 0.02179 -0.23168 D31 3.07055 0.00023 0.00073 -0.00351 -0.00277 3.06778 D32 0.06057 0.00028 0.00006 0.02050 0.02054 0.08111 D33 -0.03464 0.00025 0.00051 0.00240 0.00291 -0.03173 D34 -3.04461 0.00030 -0.00016 0.02641 0.02622 -3.01840 D35 -3.08473 0.00013 -0.00038 0.01071 0.01032 -3.07441 D36 0.01919 0.00012 -0.00015 0.00456 0.00440 0.02360 Item Value Threshold Converged? Maximum Force 0.005378 0.002500 NO RMS Force 0.001400 0.001667 YES Maximum Displacement 0.127506 0.010000 NO RMS Displacement 0.019096 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.201224 0.000000 3 C 2.108491 1.379096 0.000000 4 C 3.636195 1.450318 2.486760 0.000000 5 C 4.407950 2.676875 2.349873 2.363875 0.000000 6 N 5.682445 4.049687 3.580231 3.614451 1.374818 7 N 1.361069 1.374998 2.169426 2.591691 4.021743 8 N 3.459472 2.376889 1.376642 2.840692 1.378441 9 N 1.329921 2.281682 1.358691 3.656220 3.652942 10 N 4.498944 2.380302 2.760942 1.395481 1.305884 11 O 4.334921 2.362795 3.613434 1.230427 3.491230 12 H 1.078704 3.233180 3.157244 4.637007 5.479148 13 H 5.977304 4.599101 3.886886 4.374367 2.044112 14 H 6.401197 4.561822 4.338444 3.819630 1.995408 15 H 2.135255 2.122544 3.149645 2.954091 4.787289 16 H 3.941543 3.289410 2.073918 3.844283 2.098813 6 7 8 9 10 6 N 0.000000 7 N 5.386919 0.000000 8 N 2.328242 3.479427 0.000000 9 N 4.779755 2.240617 2.457464 0.000000 10 N 2.314161 3.727690 2.382656 4.111692 0.000000 11 O 4.623273 3.066762 4.071057 4.643747 2.309773 12 H 6.736274 2.145543 4.476618 2.135227 5.566173 13 H 1.010602 5.871403 2.532083 4.929355 3.156695 14 H 1.009394 5.934119 3.201432 5.612015 2.425587 15 H 6.159772 1.010032 4.411301 3.212615 4.266427 16 H 2.540755 4.241231 1.008661 2.725572 3.286249 11 12 13 14 15 11 O 0.000000 12 H 5.212238 0.000000 13 H 5.443511 6.989621 0.000000 14 H 4.632522 7.473381 1.689229 0.000000 15 H 3.017037 2.566114 6.716605 6.606044 0.000000 16 H 5.074526 4.856164 2.400120 3.528361 5.219428 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.642555 -0.767724 -0.010311 2 6 0 0.805543 0.444910 0.006854 3 6 0 0.538851 -0.908148 0.010819 4 6 0 -0.235096 1.455090 0.001439 5 6 0 -1.746705 -0.362305 -0.002969 6 7 0 -3.039132 -0.824015 -0.084098 7 7 0 2.178874 0.511906 -0.002695 8 7 0 -0.769998 -1.334722 0.020404 9 7 0 1.664572 -1.668882 0.002081 10 7 0 -1.525880 0.924768 0.000567 11 8 0 -0.005962 2.663977 0.007841 12 1 0 3.694381 -1.006713 -0.022429 13 1 0 -3.249382 -1.690948 0.390809 14 1 0 -3.723071 -0.099772 0.078927 15 1 0 2.717632 1.366211 -0.010809 16 1 0 -0.981795 -2.314916 -0.088033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9439195 1.1101267 0.7071381 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 595.2645170331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.538829254 A.U. after 12 cycles Convg = 0.3291D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004611580 RMS 0.001310192 Step number 12 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 1.63D-01 DXMaxT set to 8.64D-01 Eigenvalues --- 0.00606 0.01771 0.02296 0.02332 0.02417 Eigenvalues --- 0.02434 0.02480 0.02502 0.02744 0.02837 Eigenvalues --- 0.02944 0.03065 0.03757 0.15817 0.16029 Eigenvalues --- 0.16044 0.16197 0.17359 0.23901 0.24062 Eigenvalues --- 0.24939 0.25155 0.25492 0.26039 0.30574 Eigenvalues --- 0.40645 0.44754 0.46157 0.50292 0.52729 Eigenvalues --- 0.53796 0.55225 0.56740 0.59325 0.60115 Eigenvalues --- 0.61068 0.61303 0.63675 0.68467 0.71259 Eigenvalues --- 0.79090 1.144651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.470 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01393175 RMS(Int)= 0.00028520 Iteration 2 RMS(Cart)= 0.00026693 RMS(Int)= 0.00002627 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002627 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57205 -0.00015 0.00000 0.00103 0.00103 2.57308 R2 2.51319 -0.00033 0.00000 -0.00086 -0.00086 2.51233 R3 2.03846 0.00171 0.00000 0.00330 0.00330 2.04176 R4 2.60611 -0.00195 0.00000 -0.00290 -0.00290 2.60321 R5 2.74070 0.00258 0.00000 0.00511 0.00511 2.74581 R6 2.59837 0.00362 0.00000 0.00338 0.00338 2.60175 R7 2.60148 0.00321 0.00000 0.00468 0.00468 2.60616 R8 2.56755 0.00145 0.00000 0.00126 0.00126 2.56881 R9 2.63708 0.00457 0.00000 0.00245 0.00244 2.63952 R10 2.32517 -0.00425 0.00000 -0.00090 -0.00090 2.32427 R11 2.59803 0.00461 0.00000 0.00889 0.00889 2.60692 R12 2.60488 0.00206 0.00000 0.00121 0.00121 2.60609 R13 2.46776 -0.00096 0.00000 -0.00014 -0.00014 2.46762 R14 1.90976 0.00188 0.00000 0.00488 0.00488 1.91464 R15 1.90748 0.00253 0.00000 0.00508 0.00508 1.91256 R16 1.90868 0.00067 0.00000 0.00170 0.00170 1.91038 R17 1.90609 0.00234 0.00000 0.00388 0.00388 1.90997 A1 1.96761 0.00015 0.00000 0.00048 0.00048 1.96809 A2 2.14188 -0.00049 0.00000 -0.00277 -0.00277 2.13911 A3 2.17369 0.00034 0.00000 0.00229 0.00229 2.17598 A4 2.14674 0.00151 0.00000 0.00267 0.00267 2.14941 A5 1.81416 -0.00028 0.00000 -0.00018 -0.00018 1.81399 A6 2.32224 -0.00123 0.00000 -0.00252 -0.00252 2.31972 A7 2.08047 -0.00021 0.00000 -0.00084 -0.00084 2.07963 A8 1.97044 0.00039 0.00000 0.00116 0.00116 1.97160 A9 2.23227 -0.00018 0.00000 -0.00032 -0.00032 2.23195 A10 1.98122 -0.00145 0.00000 -0.00227 -0.00229 1.97893 A11 2.15399 0.00056 0.00000 -0.00050 -0.00050 2.15349 A12 2.14794 0.00089 0.00000 0.00280 0.00280 2.15074 A13 2.01549 -0.00041 0.00000 -0.00258 -0.00258 2.01292 A14 2.08303 -0.00026 0.00000 0.00006 0.00005 2.08308 A15 2.18392 0.00067 0.00000 0.00257 0.00258 2.18649 A16 2.04422 0.00112 0.00000 -0.00298 -0.00308 2.04114 A17 1.96760 -0.00173 0.00000 -0.01212 -0.01222 1.95538 A18 1.98083 0.00055 0.00000 -0.00470 -0.00484 1.97599 A19 1.86972 -0.00046 0.00000 -0.00108 -0.00109 1.86863 A20 2.23122 0.00075 0.00000 0.00196 0.00196 2.23318 A21 2.18221 -0.00029 0.00000 -0.00085 -0.00085 2.18136 A22 2.04312 -0.00045 0.00000 -0.00151 -0.00154 2.04158 A23 2.09441 0.00030 0.00000 0.00188 0.00184 2.09625 A24 2.13522 0.00014 0.00000 -0.00244 -0.00248 2.13275 A25 1.80282 0.00021 0.00000 -0.00035 -0.00035 1.80247 A26 2.13054 -0.00007 0.00000 -0.00051 -0.00052 2.13002 D1 -0.00691 0.00026 0.00000 0.00469 0.00469 -0.00221 D2 -3.13952 0.00010 0.00000 0.00091 0.00091 -3.13862 D3 3.13738 0.00009 0.00000 0.00216 0.00217 3.13954 D4 0.00476 -0.00006 0.00000 -0.00162 -0.00162 0.00314 D5 0.00557 -0.00024 0.00000 -0.00377 -0.00378 0.00179 D6 -3.13877 -0.00007 0.00000 -0.00120 -0.00120 -3.13998 D7 -0.00895 -0.00002 0.00000 0.00095 0.00095 -0.00801 D8 3.13081 -0.00005 0.00000 -0.00109 -0.00110 3.12972 D9 -3.14152 0.00004 0.00000 0.00323 0.00324 -3.13828 D10 -0.00175 0.00001 0.00000 0.00120 0.00120 -0.00056 D11 -0.00006 0.00023 0.00000 0.00731 0.00732 0.00726 D12 3.13189 0.00026 0.00000 0.01040 0.01040 -3.14089 D13 3.12954 0.00016 0.00000 0.00431 0.00431 3.13385 D14 -0.02169 0.00018 0.00000 0.00739 0.00739 -0.01430 D15 0.00495 -0.00015 0.00000 -0.00337 -0.00337 0.00159 D16 3.13789 0.00000 0.00000 0.00030 0.00029 3.13818 D17 -3.12628 -0.00010 0.00000 -0.00079 -0.00079 -3.12707 D18 0.00666 0.00006 0.00000 0.00287 0.00287 0.00953 D19 0.02320 -0.00019 0.00000 -0.00742 -0.00742 0.01578 D20 3.01368 -0.00026 0.00000 -0.02253 -0.02255 2.99113 D21 -3.11626 -0.00015 0.00000 -0.00504 -0.00503 -3.12130 D22 -0.12579 -0.00022 0.00000 -0.02015 -0.02017 -0.14595 D23 -0.00222 0.00014 0.00000 0.00150 0.00150 -0.00072 D24 3.13736 0.00010 0.00000 -0.00076 -0.00076 3.13660 D25 -0.00660 -0.00025 0.00000 -0.00938 -0.00937 -0.01598 D26 -3.13859 -0.00027 0.00000 -0.01243 -0.01243 3.13216 D27 0.60278 0.00012 0.00000 0.05900 0.05895 0.66173 D28 2.94939 0.00025 0.00000 0.03472 0.03476 2.98416 D29 -2.57830 0.00026 0.00000 0.06050 0.06045 -2.51785 D30 -0.23168 0.00038 0.00000 0.03622 0.03626 -0.19542 D31 3.06778 0.00027 0.00000 0.00710 0.00711 3.07489 D32 0.08111 0.00033 0.00000 0.02219 0.02218 0.10329 D33 -0.03173 0.00016 0.00000 0.00558 0.00559 -0.02614 D34 -3.01840 0.00021 0.00000 0.02067 0.02065 -2.99774 D35 -3.07441 -0.00004 0.00000 0.00191 0.00191 -3.07250 D36 0.02360 0.00008 0.00000 0.00344 0.00344 0.02703 Item Value Threshold Converged? Maximum Force 0.004612 0.002500 NO RMS Force 0.001310 0.001667 YES Maximum Displacement 0.081653 0.010000 NO RMS Displacement 0.013924 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.202219 0.000000 3 C 2.108369 1.377559 0.000000 4 C 3.639497 1.453021 2.489611 0.000000 5 C 4.409424 2.675938 2.351425 2.364610 0.000000 6 N 5.688020 4.053531 3.585655 3.619827 1.379522 7 N 1.361613 1.376785 2.169473 2.594395 4.022944 8 N 3.461699 2.377115 1.379120 2.844057 1.379082 9 N 1.329466 2.281824 1.359356 3.659927 3.655181 10 N 4.502143 2.381867 2.763747 1.396773 1.305809 11 O 4.336070 2.364506 3.614748 1.229949 3.492610 12 H 1.080453 3.235379 3.159416 4.640929 5.482696 13 H 5.989807 4.602417 3.900324 4.372247 2.048533 14 H 6.401136 4.556932 4.339512 3.811897 1.993749 15 H 2.137534 2.124494 3.150225 2.955119 4.787997 16 H 3.946516 3.291057 2.078911 3.847886 2.099717 6 7 8 9 10 6 N 0.000000 7 N 5.392817 0.000000 8 N 2.330862 3.481939 0.000000 9 N 4.785412 2.241050 2.460095 0.000000 10 N 2.318230 3.730651 2.384754 4.115238 0.000000 11 O 4.629542 3.067308 4.074002 4.645480 2.312262 12 H 6.744103 2.145919 4.481298 2.137584 5.570745 13 H 1.013183 5.878526 2.547916 4.946904 3.150267 14 H 1.012085 5.931337 3.203565 5.614969 2.416049 15 H 6.165397 1.010929 4.414017 3.214258 4.268373 16 H 2.540493 4.245611 1.010713 2.731664 3.288000 11 12 13 14 15 11 O 0.000000 12 H 5.213168 0.000000 13 H 5.439220 7.005501 0.000000 14 H 4.624715 7.475571 1.690944 0.000000 15 H 3.015467 2.567357 6.720879 6.601097 0.000000 16 H 5.077333 4.864124 2.429823 3.532356 5.223992 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644347 -0.767524 -0.006446 2 6 0 0.805074 0.443516 0.008657 3 6 0 0.540749 -0.908445 0.009011 4 6 0 -0.236342 1.456772 0.002599 5 6 0 -1.746464 -0.362811 -0.002902 6 7 0 -3.042859 -0.827861 -0.081434 7 7 0 2.180103 0.512487 -0.000120 8 7 0 -0.770182 -1.336715 0.013033 9 7 0 1.667321 -1.669109 0.000306 10 7 0 -1.527720 0.924511 0.006491 11 8 0 -0.005268 2.664819 0.001541 12 1 0 3.698632 -1.003689 -0.015787 13 1 0 -3.260327 -1.671152 0.436358 14 1 0 -3.720396 -0.088860 0.056909 15 1 0 2.717455 1.368759 -0.005549 16 1 0 -0.984054 -2.315850 -0.117704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9418822 1.1080836 0.7060981 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 594.8257622396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.539015776 A.U. after 11 cycles Convg = 0.9141D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004319297 RMS 0.000850331 Step number 13 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 1.13D-01 DXMaxT set to 8.64D-01 Eigenvalues --- 0.00546 0.01805 0.02327 0.02338 0.02417 Eigenvalues --- 0.02435 0.02479 0.02634 0.02801 0.02811 Eigenvalues --- 0.02927 0.03075 0.03758 0.15738 0.15993 Eigenvalues --- 0.16019 0.16237 0.17006 0.23751 0.23998 Eigenvalues --- 0.24746 0.25106 0.25189 0.25557 0.28945 Eigenvalues --- 0.40609 0.44753 0.44928 0.49047 0.51148 Eigenvalues --- 0.53727 0.54112 0.56355 0.57077 0.59849 Eigenvalues --- 0.60295 0.61126 0.61451 0.64342 0.70883 Eigenvalues --- 0.75643 1.140911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.952 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.62842 -0.62842 Cosine: 0.952 > 0.500 Length: 1.051 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01011924 RMS(Int)= 0.00009769 Iteration 2 RMS(Cart)= 0.00008515 RMS(Int)= 0.00003558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003558 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57308 -0.00049 0.00065 -0.00096 -0.00031 2.57276 R2 2.51233 -0.00018 -0.00054 -0.00036 -0.00090 2.51143 R3 2.04176 0.00048 0.00208 0.00038 0.00246 2.04422 R4 2.60321 -0.00103 -0.00182 -0.00130 -0.00313 2.60007 R5 2.74581 0.00080 0.00321 0.00027 0.00347 2.74929 R6 2.60175 0.00232 0.00212 0.00321 0.00533 2.60708 R7 2.60616 0.00128 0.00294 0.00072 0.00367 2.60982 R8 2.56881 0.00091 0.00079 0.00111 0.00190 2.57071 R9 2.63952 0.00382 0.00153 0.00640 0.00793 2.64745 R10 2.32427 -0.00432 -0.00057 -0.00367 -0.00424 2.32003 R11 2.60692 0.00180 0.00559 0.00223 0.00782 2.61473 R12 2.60609 0.00094 0.00076 0.00146 0.00223 2.60832 R13 2.46762 -0.00139 -0.00009 -0.00203 -0.00212 2.46550 R14 1.91464 -0.00009 0.00306 -0.00051 0.00256 1.91720 R15 1.91256 0.00049 0.00320 0.00028 0.00348 1.91604 R16 1.91038 -0.00016 0.00107 -0.00041 0.00066 1.91104 R17 1.90997 0.00048 0.00244 0.00008 0.00251 1.91248 A1 1.96809 0.00024 0.00030 0.00078 0.00107 1.96916 A2 2.13911 -0.00025 -0.00174 -0.00046 -0.00220 2.13691 A3 2.17598 0.00001 0.00144 -0.00032 0.00113 2.17711 A4 2.14941 0.00099 0.00168 0.00292 0.00457 2.15398 A5 1.81399 -0.00014 -0.00011 -0.00009 -0.00020 1.81378 A6 2.31972 -0.00085 -0.00158 -0.00282 -0.00438 2.31534 A7 2.07963 -0.00009 -0.00053 -0.00034 -0.00088 2.07876 A8 1.97160 0.00008 0.00073 0.00010 0.00082 1.97242 A9 2.23195 0.00001 -0.00020 0.00025 0.00006 2.23200 A10 1.97893 -0.00112 -0.00144 -0.00309 -0.00460 1.97434 A11 2.15349 0.00086 -0.00031 0.00345 0.00313 2.15662 A12 2.15074 0.00026 0.00176 -0.00045 0.00130 2.15204 A13 2.01292 -0.00047 -0.00162 -0.00129 -0.00291 2.01001 A14 2.08308 -0.00006 0.00003 -0.00009 -0.00005 2.08303 A15 2.18649 0.00053 0.00162 0.00140 0.00301 2.18951 A16 2.04114 0.00043 -0.00193 -0.00056 -0.00262 2.03852 A17 1.95538 -0.00111 -0.00768 -0.00321 -0.01101 1.94437 A18 1.97599 0.00046 -0.00304 0.00054 -0.00269 1.97330 A19 1.86863 -0.00032 -0.00068 -0.00076 -0.00145 1.86718 A20 2.23318 0.00054 0.00123 0.00209 0.00332 2.23650 A21 2.18136 -0.00023 -0.00054 -0.00135 -0.00189 2.17947 A22 2.04158 -0.00019 -0.00097 -0.00085 -0.00186 2.03972 A23 2.09625 0.00020 0.00116 0.00073 0.00183 2.09808 A24 2.13275 -0.00002 -0.00156 -0.00040 -0.00200 2.13075 A25 1.80247 0.00014 -0.00022 -0.00004 -0.00027 1.80220 A26 2.13002 -0.00013 -0.00033 -0.00012 -0.00049 2.12953 D1 -0.00221 -0.00001 0.00295 -0.00861 -0.00566 -0.00788 D2 -3.13862 -0.00001 0.00057 -0.00347 -0.00289 -3.14151 D3 3.13954 -0.00001 0.00136 -0.00340 -0.00204 3.13750 D4 0.00314 -0.00000 -0.00102 0.00173 0.00072 0.00386 D5 0.00179 -0.00004 -0.00237 0.00515 0.00278 0.00457 D6 -3.13998 -0.00004 -0.00075 -0.00018 -0.00094 -3.14091 D7 -0.00801 -0.00012 0.00059 -0.00651 -0.00593 -0.01394 D8 3.12972 -0.00011 -0.00069 -0.00479 -0.00550 3.12422 D9 -3.13828 -0.00009 0.00203 -0.00696 -0.00493 3.13997 D10 -0.00056 -0.00008 0.00075 -0.00524 -0.00450 -0.00506 D11 0.00726 0.00032 0.00460 0.01244 0.01703 0.02429 D12 -3.14089 0.00004 0.00654 -0.00357 0.00298 -3.13792 D13 3.13385 0.00030 0.00271 0.01308 0.01578 -3.13356 D14 -0.01430 0.00001 0.00465 -0.00292 0.00172 -0.01258 D15 0.00159 0.00006 -0.00212 0.00795 0.00584 0.00742 D16 3.13818 0.00005 0.00018 0.00302 0.00320 3.14139 D17 -3.12707 0.00007 -0.00050 0.00737 0.00688 -3.12019 D18 0.00953 0.00007 0.00180 0.00244 0.00424 0.01377 D19 0.01578 -0.00012 -0.00466 -0.00123 -0.00591 0.00988 D20 2.99113 -0.00020 -0.01417 -0.00467 -0.01887 2.97226 D21 -3.12130 -0.00013 -0.00316 -0.00324 -0.00641 -3.12771 D22 -0.14595 -0.00021 -0.01267 -0.00668 -0.01938 -0.16533 D23 -0.00072 0.00008 0.00094 0.00026 0.00121 0.00050 D24 3.13660 0.00008 -0.00048 0.00216 0.00169 3.13829 D25 -0.01598 -0.00032 -0.00589 -0.01134 -0.01720 -0.03318 D26 3.13216 -0.00003 -0.00781 0.00461 -0.00319 3.12896 D27 0.66173 -0.00005 0.03705 -0.00600 0.03098 0.69271 D28 2.98416 -0.00010 0.02185 -0.00921 0.01270 2.99686 D29 -2.51785 0.00002 0.03799 -0.00550 0.03243 -2.48542 D30 -0.19542 -0.00003 0.02279 -0.00870 0.01415 -0.18127 D31 3.07489 0.00017 0.00447 0.00275 0.00724 3.08213 D32 0.10329 0.00023 0.01394 0.00616 0.02007 0.12336 D33 -0.02614 0.00011 0.00351 0.00225 0.00577 -0.02037 D34 -2.99774 0.00018 0.01298 0.00566 0.01860 -2.97914 D35 -3.07250 0.00007 0.00120 0.00424 0.00544 -3.06706 D36 0.02703 0.00012 0.00216 0.00474 0.00691 0.03395 Item Value Threshold Converged? Maximum Force 0.004319 0.002500 NO RMS Force 0.000850 0.001667 YES Maximum Displacement 0.051275 0.010000 NO RMS Displacement 0.010118 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.203179 0.000000 3 C 2.108569 1.375900 0.000000 4 C 3.641484 1.454859 2.492865 0.000000 5 C 4.410789 2.674252 2.352741 2.367031 0.000000 6 N 5.692926 4.056072 3.590095 3.626526 1.383657 7 N 1.361447 1.379606 2.170216 2.596177 4.024522 8 N 3.463768 2.376747 1.381059 2.848872 1.380264 9 N 1.328993 2.281893 1.360359 3.663475 3.657754 10 N 4.505274 2.383283 2.766373 1.400969 1.304688 11 O 4.336919 2.366207 3.615947 1.227706 3.493050 12 H 1.081754 3.237419 3.161239 4.643230 5.485594 13 H 5.995901 4.602642 3.907298 4.374344 2.051731 14 H 6.400131 4.551883 4.339073 3.808509 1.991616 15 H 2.139366 2.126373 3.150684 2.953517 4.787877 16 H 3.951146 3.291519 2.082823 3.851989 2.100778 6 7 8 9 10 6 N 0.000000 7 N 5.398644 0.000000 8 N 2.333202 3.484724 0.000000 9 N 4.790783 2.241315 2.462773 0.000000 10 N 2.320839 3.734497 2.386678 4.118899 0.000000 11 O 4.634559 3.068548 4.076575 4.647088 2.314891 12 H 6.750658 2.145593 4.485081 2.138894 5.574946 13 H 1.014537 5.881881 2.556316 4.956561 3.146162 14 H 1.013925 5.929253 3.203770 5.616430 2.408244 15 H 6.169846 1.011279 4.416086 3.215481 4.270072 16 H 2.540302 4.249971 1.012043 2.737601 3.288863 11 12 13 14 15 11 O 0.000000 12 H 5.214006 0.000000 13 H 5.437544 7.013653 0.000000 14 H 4.619220 7.476172 1.692110 0.000000 15 H 3.013723 2.568930 6.721240 6.596239 0.000000 16 H 5.079034 4.870956 2.447081 3.533599 5.227810 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.645616 -0.767512 -0.003771 2 6 0 0.804007 0.441753 0.008679 3 6 0 0.541813 -0.908930 0.005130 4 6 0 -0.235364 1.459675 -0.003834 5 6 0 -1.746512 -0.362210 -0.002233 6 7 0 -3.046508 -0.830300 -0.075791 7 7 0 2.181802 0.512428 0.009121 8 7 0 -0.770766 -1.338418 0.005728 9 7 0 1.669630 -1.669550 -0.002959 10 7 0 -1.529912 0.924300 0.011434 11 8 0 -0.004549 2.665488 -0.004469 12 1 0 3.701647 -1.001927 -0.010055 13 1 0 -3.264848 -1.660892 0.464328 14 1 0 -3.717388 -0.081898 0.057853 15 1 0 2.716771 1.370617 0.011274 16 1 0 -0.986876 -2.315686 -0.144193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9398716 1.1062716 0.7051358 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 594.4412612646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (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) = -542.539108077 A.U. after 11 cycles Convg = 0.7440D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002279024 RMS 0.000442739 Step number 14 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 7.58D-02 DXMaxT set to 8.64D-01 Eigenvalues --- 0.00558 0.01688 0.02287 0.02332 0.02417 Eigenvalues --- 0.02436 0.02480 0.02615 0.02794 0.02908 Eigenvalues --- 0.03039 0.03299 0.03949 0.15622 0.15900 Eigenvalues --- 0.16004 0.16220 0.16922 0.22240 0.23931 Eigenvalues --- 0.24204 0.25040 0.25196 0.25595 0.28309 Eigenvalues --- 0.40623 0.43124 0.44761 0.47142 0.50576 Eigenvalues --- 0.53278 0.53820 0.56599 0.57103 0.60053 Eigenvalues --- 0.60317 0.61119 0.61370 0.64501 0.71088 Eigenvalues --- 0.79089 1.104591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.258 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.93671 0.31402 -0.25073 Cosine: 0.893 > 0.500 Length: 0.900 GDIIS step was calculated using 3 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00345371 RMS(Int)= 0.00002360 Iteration 2 RMS(Cart)= 0.00001325 RMS(Int)= 0.00001928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001928 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57276 -0.00044 0.00028 -0.00092 -0.00064 2.57212 R2 2.51143 0.00000 -0.00016 -0.00009 -0.00025 2.51118 R3 2.04422 -0.00040 0.00067 -0.00033 0.00034 2.04456 R4 2.60007 0.00000 -0.00053 -0.00033 -0.00085 2.59922 R5 2.74929 -0.00052 0.00106 -0.00078 0.00028 2.74956 R6 2.60708 0.00053 0.00051 0.00175 0.00226 2.60934 R7 2.60982 -0.00035 0.00094 -0.00034 0.00060 2.61042 R8 2.57071 0.00016 0.00020 0.00057 0.00076 2.57147 R9 2.64745 0.00174 0.00011 0.00449 0.00460 2.65205 R10 2.32003 -0.00228 0.00004 -0.00256 -0.00252 2.31751 R11 2.61473 -0.00050 0.00173 0.00034 0.00207 2.61681 R12 2.60832 -0.00006 0.00016 0.00086 0.00103 2.60935 R13 2.46550 -0.00099 0.00010 -0.00158 -0.00148 2.46402 R14 1.91720 -0.00104 0.00106 -0.00115 -0.00009 1.91710 R15 1.91604 -0.00083 0.00105 -0.00068 0.00037 1.91641 R16 1.91104 -0.00050 0.00038 -0.00059 -0.00021 1.91083 R17 1.91248 -0.00074 0.00081 -0.00067 0.00015 1.91263 A1 1.96916 0.00022 0.00005 0.00056 0.00060 1.96976 A2 2.13691 -0.00002 -0.00055 0.00017 -0.00039 2.13652 A3 2.17711 -0.00020 0.00050 -0.00071 -0.00021 2.17690 A4 2.15398 0.00025 0.00038 0.00167 0.00205 2.15603 A5 1.81378 0.00001 -0.00003 -0.00000 -0.00004 1.81374 A6 2.31534 -0.00026 -0.00035 -0.00171 -0.00206 2.31328 A7 2.07876 0.00004 -0.00016 -0.00001 -0.00016 2.07859 A8 1.97242 -0.00012 0.00024 -0.00016 0.00007 1.97249 A9 2.23200 0.00008 -0.00008 0.00018 0.00010 2.23210 A10 1.97434 -0.00043 -0.00028 -0.00186 -0.00216 1.97217 A11 2.15662 0.00064 -0.00032 0.00284 0.00251 2.15912 A12 2.15204 -0.00020 0.00062 -0.00080 -0.00019 2.15184 A13 2.01001 -0.00038 -0.00046 -0.00086 -0.00133 2.00868 A14 2.08303 0.00012 0.00002 0.00008 0.00009 2.08312 A15 2.18951 0.00026 0.00046 0.00080 0.00126 2.19077 A16 2.03852 -0.00013 -0.00061 -0.00099 -0.00167 2.03686 A17 1.94437 -0.00026 -0.00237 -0.00084 -0.00327 1.94110 A18 1.97330 0.00022 -0.00104 0.00049 -0.00065 1.97265 A19 1.86718 -0.00011 -0.00018 -0.00037 -0.00056 1.86662 A20 2.23650 0.00019 0.00028 0.00118 0.00146 2.23796 A21 2.17947 -0.00007 -0.00009 -0.00079 -0.00088 2.17859 A22 2.03972 0.00000 -0.00027 -0.00053 -0.00082 2.03890 A23 2.09808 0.00007 0.00035 0.00012 0.00043 2.09850 A24 2.13075 -0.00010 -0.00049 -0.00032 -0.00084 2.12991 A25 1.80220 0.00001 -0.00007 0.00003 -0.00004 1.80216 A26 2.12953 -0.00012 -0.00010 -0.00010 -0.00020 2.12933 D1 -0.00788 0.00033 0.00153 0.00722 0.00875 0.00087 D2 -3.14151 0.00013 0.00041 0.00314 0.00354 -3.13797 D3 3.13750 0.00014 0.00067 0.00294 0.00362 3.14112 D4 0.00386 -0.00006 -0.00045 -0.00113 -0.00159 0.00227 D5 0.00457 -0.00021 -0.00112 -0.00516 -0.00629 -0.00172 D6 -3.14091 -0.00002 -0.00024 -0.00077 -0.00102 3.14125 D7 -0.01394 0.00001 0.00061 -0.00183 -0.00122 -0.01516 D8 3.12422 0.00005 0.00007 -0.00016 -0.00010 3.12412 D9 3.13997 0.00013 0.00112 0.00129 0.00242 -3.14080 D10 -0.00506 0.00018 0.00058 0.00296 0.00354 -0.00151 D11 0.02429 -0.00008 0.00076 0.00098 0.00175 0.02603 D12 -3.13792 0.00045 0.00242 0.00992 0.01236 -3.12556 D13 -3.13356 -0.00024 0.00008 -0.00310 -0.00302 -3.13658 D14 -0.01258 0.00029 0.00174 0.00584 0.00759 -0.00499 D15 0.00742 -0.00029 -0.00121 -0.00582 -0.00704 0.00038 D16 3.14139 -0.00010 -0.00013 -0.00190 -0.00204 3.13935 D17 -3.12019 -0.00015 -0.00063 -0.00232 -0.00296 -3.12316 D18 0.01377 0.00004 0.00045 0.00160 0.00204 0.01581 D19 0.00988 0.00004 -0.00149 0.00171 0.00023 0.01011 D20 2.97226 -0.00014 -0.00446 -0.00273 -0.00720 2.96506 D21 -3.12771 -0.00001 -0.00086 -0.00023 -0.00108 -3.12879 D22 -0.16533 -0.00019 -0.00383 -0.00467 -0.00851 -0.17384 D23 0.00050 0.00001 0.00030 0.00121 0.00150 0.00200 D24 3.13829 0.00006 -0.00030 0.00305 0.00275 3.14103 D25 -0.03318 0.00009 -0.00126 -0.00017 -0.00143 -0.03460 D26 3.12896 -0.00045 -0.00292 -0.00913 -0.01202 3.11694 D27 0.69271 -0.00009 0.01282 -0.01002 0.00277 0.69547 D28 2.99686 -0.00016 0.00791 -0.01113 -0.00318 2.99368 D29 -2.48542 -0.00005 0.01310 -0.00947 0.00360 -2.48181 D30 -0.18127 -0.00011 0.00820 -0.01057 -0.00234 -0.18361 D31 3.08213 0.00001 0.00133 -0.00047 0.00086 3.08299 D32 0.12336 0.00017 0.00429 0.00402 0.00830 0.13166 D33 -0.02037 -0.00004 0.00104 -0.00104 -0.00000 -0.02037 D34 -2.97914 0.00012 0.00400 0.00344 0.00743 -2.97171 D35 -3.06706 -0.00007 0.00013 -0.00031 -0.00017 -3.06723 D36 0.03395 -0.00003 0.00042 0.00027 0.00070 0.03464 Item Value Threshold Converged? Maximum Force 0.002279 0.002500 YES RMS Force 0.000443 0.001667 YES Maximum Displacement 0.018579 0.010000 NO RMS Displacement 0.003453 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.203419 0.000000 3 C 2.108751 1.375449 0.000000 4 C 3.641515 1.455005 2.493970 0.000000 5 C 4.410986 2.673404 2.352883 2.368374 0.000000 6 N 5.693891 4.056322 3.590797 3.629271 1.384755 7 N 1.361108 1.380803 2.170769 2.596227 4.024986 8 N 3.464256 2.376517 1.381377 2.850946 1.380808 9 N 1.328859 2.281905 1.360764 3.664421 3.658465 10 N 4.506178 2.383716 2.767079 1.403404 1.303904 11 O 4.337105 2.366767 3.616316 1.226373 3.492743 12 H 1.081936 3.237916 3.161592 4.643246 5.485998 13 H 5.994877 4.600938 3.906514 4.375244 2.051658 14 H 6.399161 4.550048 4.338091 3.808787 1.990584 15 H 2.139695 2.126906 3.150851 2.951964 4.787422 16 H 3.952299 3.291094 2.083422 3.853355 2.100864 6 7 8 9 10 6 N 0.000000 7 N 5.400087 0.000000 8 N 2.333605 3.485687 0.000000 9 N 4.791928 2.241367 2.463480 0.000000 10 N 2.321191 3.736011 2.387248 4.120003 0.000000 11 O 4.635533 3.069196 4.077298 4.647539 2.315805 12 H 6.751817 2.145214 4.485726 2.138815 5.576038 13 H 1.014487 5.881668 2.555592 4.956288 3.144853 14 H 1.014123 5.928664 3.202967 5.616034 2.406086 15 H 6.170485 1.011167 4.416518 3.215697 4.270592 16 H 2.539635 4.250794 1.012120 2.739200 3.288505 11 12 13 14 15 11 O 0.000000 12 H 5.214295 0.000000 13 H 5.437832 7.012704 0.000000 14 H 4.618201 7.475391 1.691870 0.000000 15 H 3.013228 2.569489 6.720350 6.594660 0.000000 16 H 5.078602 4.872419 2.447976 3.532681 5.228079 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.645721 -0.767625 -0.000509 2 6 0 0.803485 0.441129 0.011201 3 6 0 0.541730 -0.909164 0.003943 4 6 0 -0.234153 1.461042 0.000133 5 6 0 -1.746535 -0.361564 -0.002004 6 7 0 -3.047323 -0.830665 -0.075758 7 7 0 2.182456 0.512187 0.008483 8 7 0 -0.771108 -1.338879 0.003463 9 7 0 1.670033 -1.669777 -0.004936 10 7 0 -1.530756 0.924251 0.014906 11 8 0 -0.004370 2.665655 -0.009801 12 1 0 3.701946 -1.002051 -0.004812 13 1 0 -3.263880 -1.660983 0.465408 14 1 0 -3.716193 -0.081133 0.063025 15 1 0 2.716415 1.370873 0.010402 16 1 0 -0.987920 -2.314672 -0.155307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9391802 1.1058952 0.7049059 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 594.3523578934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) SCF Done: E(RB+HF-LYP) = -542.539133795 A.U. after 10 cycles Convg = 0.3939D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000948323 RMS 0.000300750 Step number 15 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.83D-01 RLast= 3.13D-02 DXMaxT set to 8.64D-01 Eigenvalues --- 0.00536 0.01778 0.01996 0.02335 0.02408 Eigenvalues --- 0.02421 0.02447 0.02481 0.02803 0.02915 Eigenvalues --- 0.03064 0.03763 0.05378 0.15572 0.15858 Eigenvalues --- 0.16003 0.16159 0.17093 0.21510 0.23914 Eigenvalues --- 0.24167 0.25027 0.25206 0.25634 0.28284 Eigenvalues --- 0.40660 0.43187 0.44764 0.46548 0.50455 Eigenvalues --- 0.53092 0.53808 0.56688 0.57265 0.60114 Eigenvalues --- 0.60511 0.61144 0.61337 0.64647 0.71209 Eigenvalues --- 0.80505 1.008661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.458 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.23347 0.03281 -0.63403 0.36775 Cosine: 0.616 > 0.500 Length: 1.859 GDIIS step was calculated using 4 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00267378 RMS(Int)= 0.00002358 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00002223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002223 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57212 -0.00028 -0.00061 -0.00014 -0.00075 2.57137 R2 2.51118 0.00006 0.00002 0.00006 0.00008 2.51126 R3 2.04456 -0.00051 -0.00048 -0.00024 -0.00072 2.04385 R4 2.59922 0.00029 0.00003 0.00033 0.00036 2.59958 R5 2.74956 -0.00073 -0.00089 -0.00045 -0.00133 2.74823 R6 2.60934 -0.00016 0.00071 -0.00017 0.00054 2.60988 R7 2.61042 -0.00066 -0.00061 -0.00028 -0.00088 2.60954 R8 2.57147 -0.00012 0.00022 -0.00014 0.00008 2.57155 R9 2.65205 0.00060 0.00229 0.00041 0.00270 2.65475 R10 2.31751 -0.00088 -0.00138 -0.00007 -0.00145 2.31605 R11 2.61681 -0.00095 -0.00070 -0.00010 -0.00080 2.61600 R12 2.60935 -0.00030 0.00039 -0.00003 0.00036 2.60971 R13 2.46402 -0.00053 -0.00086 -0.00019 -0.00105 2.46297 R14 1.91710 -0.00094 -0.00113 -0.00021 -0.00135 1.91576 R15 1.91641 -0.00092 -0.00086 -0.00033 -0.00119 1.91523 R16 1.91083 -0.00042 -0.00050 -0.00010 -0.00060 1.91023 R17 1.91263 -0.00082 -0.00072 -0.00027 -0.00099 1.91164 A1 1.96976 0.00015 0.00025 0.00024 0.00049 1.97025 A2 2.13652 0.00004 0.00034 0.00009 0.00043 2.13695 A3 2.17690 -0.00019 -0.00059 -0.00033 -0.00092 2.17598 A4 2.15603 -0.00003 0.00071 -0.00003 0.00069 2.15672 A5 1.81374 0.00005 0.00000 0.00007 0.00007 1.81381 A6 2.31328 -0.00001 -0.00072 -0.00008 -0.00080 2.31248 A7 2.07859 0.00007 0.00004 0.00017 0.00021 2.07880 A8 1.97249 -0.00013 -0.00019 -0.00005 -0.00024 1.97225 A9 2.23210 0.00006 0.00016 -0.00012 0.00003 2.23213 A10 1.97217 -0.00010 -0.00089 -0.00008 -0.00096 1.97121 A11 2.15912 0.00035 0.00160 0.00035 0.00194 2.16107 A12 2.15184 -0.00026 -0.00073 -0.00025 -0.00099 2.15086 A13 2.00868 -0.00026 -0.00014 -0.00076 -0.00090 2.00778 A14 2.08312 0.00018 -0.00001 0.00054 0.00053 2.08365 A15 2.19077 0.00008 0.00015 0.00026 0.00040 2.19117 A16 2.03686 -0.00019 0.00005 -0.00062 -0.00049 2.03637 A17 1.94110 0.00005 0.00080 -0.00024 0.00065 1.94174 A18 1.97265 0.00010 0.00091 -0.00003 0.00101 1.97366 A19 1.86662 -0.00003 -0.00012 -0.00013 -0.00024 1.86638 A20 2.23796 0.00003 0.00050 -0.00000 0.00050 2.23847 A21 2.17859 0.00000 -0.00040 0.00013 -0.00027 2.17833 A22 2.03890 0.00006 -0.00012 -0.00025 -0.00035 2.03854 A23 2.09850 0.00002 -0.00009 -0.00008 -0.00014 2.09837 A24 2.12991 -0.00010 0.00018 -0.00065 -0.00044 2.12947 A25 1.80216 -0.00004 0.00005 -0.00013 -0.00008 1.80208 A26 2.12933 -0.00008 0.00002 -0.00014 -0.00012 2.12921 D1 0.00087 -0.00018 -0.00119 -0.00200 -0.00319 -0.00232 D2 -3.13797 -0.00009 -0.00028 -0.00133 -0.00160 -3.13958 D3 3.14112 -0.00005 -0.00050 0.00001 -0.00049 3.14063 D4 0.00227 0.00004 0.00042 0.00069 0.00110 0.00338 D5 -0.00172 0.00016 0.00066 0.00278 0.00344 0.00172 D6 3.14125 0.00003 -0.00005 0.00071 0.00066 -3.14127 D7 -0.01516 -0.00008 -0.00221 -0.00126 -0.00347 -0.01863 D8 3.12412 -0.00004 -0.00108 -0.00037 -0.00145 3.12267 D9 -3.14080 -0.00006 -0.00194 0.00058 -0.00136 3.14103 D10 -0.00151 -0.00002 -0.00081 0.00147 0.00066 -0.00085 D11 0.02603 0.00011 0.00225 0.00206 0.00431 0.03034 D12 -3.12556 -0.00001 -0.00015 0.00344 0.00328 -3.12228 D13 -3.13658 0.00009 0.00191 -0.00037 0.00154 -3.13504 D14 -0.00499 -0.00004 -0.00049 0.00101 0.00052 -0.00447 D15 0.00038 0.00011 0.00115 0.00028 0.00143 0.00181 D16 3.13935 0.00002 0.00027 -0.00036 -0.00009 3.13926 D17 -3.12316 0.00014 0.00143 0.00237 0.00380 -3.11936 D18 0.01581 0.00005 0.00055 0.00172 0.00228 0.01809 D19 0.01011 0.00002 0.00121 0.00036 0.00157 0.01167 D20 2.96506 -0.00011 0.00159 -0.00541 -0.00381 2.96125 D21 -3.12879 -0.00003 -0.00011 -0.00067 -0.00079 -3.12958 D22 -0.17384 -0.00015 0.00027 -0.00645 -0.00617 -0.18001 D23 0.00200 -0.00009 0.00012 -0.00261 -0.00248 -0.00048 D24 3.14103 -0.00004 0.00137 -0.00162 -0.00024 3.14079 D25 -0.03460 -0.00011 -0.00147 -0.00213 -0.00359 -0.03820 D26 3.11694 0.00001 0.00091 -0.00350 -0.00260 3.11434 D27 0.69547 -0.00009 -0.01279 0.00377 -0.00898 0.68650 D28 2.99368 -0.00007 -0.01015 0.00288 -0.00731 2.98637 D29 -2.48181 -0.00007 -0.01275 0.00469 -0.00802 -2.48983 D30 -0.18361 -0.00005 -0.01011 0.00381 -0.00635 -0.18995 D31 3.08299 0.00001 -0.00049 0.00049 -0.00000 3.08299 D32 0.13166 0.00012 -0.00088 0.00631 0.00544 0.13710 D33 -0.02037 -0.00002 -0.00052 -0.00051 -0.00103 -0.02141 D34 -2.97171 0.00010 -0.00091 0.00531 0.00441 -2.96730 D35 -3.06723 0.00005 0.00071 0.00051 0.00122 -3.06601 D36 0.03464 0.00007 0.00074 0.00152 0.00226 0.03690 Item Value Threshold Converged? Maximum Force 0.000948 0.002500 YES RMS Force 0.000301 0.001667 YES Maximum Displacement 0.012675 0.010000 NO RMS Displacement 0.002673 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.203135 0.000000 3 C 2.108750 1.375641 0.000000 4 C 3.640354 1.454300 2.493976 0.000000 5 C 4.410365 2.672943 2.352390 2.369079 0.000000 6 N 5.692569 4.055440 3.589486 3.629978 1.384330 7 N 1.360711 1.381088 2.171202 2.595382 4.024808 8 N 3.463808 2.376424 1.380908 2.851642 1.380999 9 N 1.328900 2.281921 1.360807 3.664019 3.658132 10 N 4.505697 2.383549 2.766774 1.404835 1.303347 11 O 4.336734 2.366685 3.616301 1.225603 3.492153 12 H 1.081556 3.237456 3.161041 4.641877 5.484924 13 H 5.990649 4.598439 3.902247 4.376135 2.050407 14 H 6.398062 4.549835 4.336855 3.810964 1.990156 15 H 2.139307 2.126757 3.150907 2.950561 4.786824 16 H 3.951576 3.290259 2.082485 3.852962 2.100354 6 7 8 9 10 6 N 0.000000 7 N 5.399432 0.000000 8 N 2.332740 3.485727 0.000000 9 N 4.790721 2.241437 2.463119 0.000000 10 N 2.320700 3.736160 2.387176 4.119723 0.000000 11 O 4.634940 3.069418 4.077213 4.647435 2.315810 12 H 6.749950 2.144781 4.484657 2.138018 5.575293 13 H 1.013775 5.878913 2.551092 4.951265 3.145049 14 H 1.013494 5.928667 3.201683 5.614632 2.406879 15 H 6.169529 1.010852 4.416194 3.215543 4.270421 16 H 2.538253 4.250234 1.011594 2.738811 3.287441 11 12 13 14 15 11 O 0.000000 12 H 5.214023 0.000000 13 H 5.438381 7.007667 0.000000 14 H 4.619477 7.473788 1.691314 0.000000 15 H 3.013308 2.569482 6.717728 6.594625 0.000000 16 H 5.077314 4.871043 2.442290 3.530587 5.227107 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644981 -0.768004 -0.001593 2 6 0 0.803295 0.441044 0.012490 3 6 0 0.540977 -0.909324 0.003364 4 6 0 -0.232689 1.461614 -0.000397 5 6 0 -1.746536 -0.360693 -0.001900 6 7 0 -3.046772 -0.830123 -0.075309 7 7 0 2.182574 0.511671 0.010633 8 7 0 -0.771493 -1.338661 0.003242 9 7 0 1.669206 -1.670129 -0.005028 10 7 0 -1.530700 0.924533 0.016088 11 8 0 -0.004027 2.665641 -0.012014 12 1 0 3.700602 -1.003382 -0.006466 13 1 0 -3.260234 -1.664596 0.459322 14 1 0 -3.715896 -0.082963 0.070280 15 1 0 2.716416 1.370055 0.013873 16 1 0 -0.988543 -2.313106 -0.160061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9390392 1.1063236 0.7050579 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 594.4147579142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) SCF Done: E(RB+HF-LYP) = -542.539146905 A.U. after 9 cycles Convg = 0.9364D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000563039 RMS 0.000130529 Step number 16 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 2.25D-02 DXMaxT set to 8.64D-01 Eigenvalues --- 0.00568 0.01308 0.01911 0.02336 0.02381 Eigenvalues --- 0.02419 0.02449 0.02486 0.02859 0.02931 Eigenvalues --- 0.03135 0.03936 0.05808 0.15648 0.16004 Eigenvalues --- 0.16020 0.16081 0.17152 0.23699 0.23946 Eigenvalues --- 0.24240 0.25007 0.25200 0.25440 0.29198 Eigenvalues --- 0.40624 0.44649 0.44763 0.47370 0.50286 Eigenvalues --- 0.52659 0.53793 0.56320 0.57300 0.59098 Eigenvalues --- 0.60192 0.61138 0.61340 0.63873 0.67535 Eigenvalues --- 0.71595 1.009701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.058 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.63564 -0.02250 -0.49168 -0.57783 0.74698 DIIS coeff's: -0.11762 -0.17297 Cosine: 0.592 > 0.500 Length: 2.173 GDIIS step was calculated using 7 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00265959 RMS(Int)= 0.00002428 Iteration 2 RMS(Cart)= 0.00001006 RMS(Int)= 0.00002131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57137 -0.00007 -0.00048 0.00003 -0.00045 2.57092 R2 2.51126 0.00003 0.00012 0.00001 0.00013 2.51139 R3 2.04385 -0.00023 -0.00067 -0.00000 -0.00067 2.04318 R4 2.59958 0.00017 0.00048 0.00003 0.00051 2.60010 R5 2.74823 -0.00037 -0.00112 -0.00016 -0.00129 2.74694 R6 2.60988 -0.00022 -0.00010 -0.00003 -0.00014 2.60974 R7 2.60954 -0.00035 -0.00076 -0.00004 -0.00080 2.60874 R8 2.57155 -0.00010 -0.00004 -0.00005 -0.00009 2.57146 R9 2.65475 0.00002 0.00117 0.00016 0.00132 2.65608 R10 2.31605 0.00006 -0.00085 0.00039 -0.00046 2.31559 R11 2.61600 -0.00056 -0.00024 -0.00066 -0.00091 2.61510 R12 2.60971 -0.00010 -0.00003 0.00021 0.00019 2.60990 R13 2.46297 -0.00013 -0.00073 0.00010 -0.00063 2.46234 R14 1.91576 -0.00035 -0.00087 -0.00009 -0.00096 1.91480 R15 1.91523 -0.00040 -0.00082 -0.00021 -0.00103 1.91420 R16 1.91023 -0.00015 -0.00048 0.00005 -0.00043 1.90980 R17 1.91164 -0.00034 -0.00083 0.00000 -0.00083 1.91081 A1 1.97025 -0.00001 0.00009 -0.00012 -0.00003 1.97023 A2 2.13695 0.00006 0.00052 0.00008 0.00060 2.13754 A3 2.17598 -0.00005 -0.00061 0.00004 -0.00057 2.17541 A4 2.15672 -0.00009 0.00012 -0.00010 0.00001 2.15673 A5 1.81381 0.00002 0.00010 -0.00006 0.00004 1.81385 A6 2.31248 0.00007 -0.00027 0.00014 -0.00013 2.31235 A7 2.07880 0.00004 0.00015 0.00014 0.00028 2.07908 A8 1.97225 -0.00007 -0.00036 0.00001 -0.00035 1.97190 A9 2.23213 0.00003 0.00022 -0.00014 0.00007 2.23220 A10 1.97121 0.00007 -0.00029 0.00011 -0.00020 1.97100 A11 2.16107 0.00007 0.00110 -0.00005 0.00104 2.16211 A12 2.15086 -0.00014 -0.00077 -0.00007 -0.00084 2.15001 A13 2.00778 -0.00005 -0.00058 -0.00035 -0.00093 2.00686 A14 2.08365 0.00009 0.00036 0.00045 0.00081 2.08446 A15 2.19117 -0.00004 0.00021 -0.00006 0.00015 2.19133 A16 2.03637 -0.00007 -0.00100 0.00078 -0.00029 2.03607 A17 1.94174 0.00012 0.00166 -0.00072 0.00087 1.94261 A18 1.97366 0.00002 0.00025 0.00085 0.00099 1.97465 A19 1.86638 0.00005 0.00005 0.00010 0.00015 1.86653 A20 2.23847 -0.00005 0.00003 -0.00017 -0.00015 2.23832 A21 2.17833 0.00001 -0.00007 0.00007 -0.00000 2.17832 A22 2.03854 0.00005 -0.00014 -0.00006 -0.00023 2.03832 A23 2.09837 -0.00000 -0.00019 -0.00024 -0.00047 2.09790 A24 2.12947 -0.00007 -0.00081 -0.00066 -0.00151 2.12796 A25 1.80208 0.00001 0.00012 0.00007 0.00019 1.80227 A26 2.12921 -0.00003 -0.00012 -0.00009 -0.00022 2.12899 D1 -0.00232 0.00002 0.00010 0.00050 0.00061 -0.00171 D2 -3.13958 0.00002 0.00013 0.00044 0.00059 -3.13899 D3 3.14063 0.00000 0.00026 0.00027 0.00052 3.14116 D4 0.00338 0.00000 0.00029 0.00020 0.00050 0.00388 D5 0.00172 -0.00003 0.00008 -0.00081 -0.00072 0.00100 D6 -3.14127 -0.00001 -0.00007 -0.00056 -0.00063 3.14128 D7 -0.01863 -0.00004 -0.00274 -0.00141 -0.00413 -0.02277 D8 3.12267 -0.00005 -0.00208 -0.00168 -0.00374 3.11893 D9 3.14103 -0.00002 -0.00035 -0.00028 -0.00063 3.14040 D10 -0.00085 -0.00002 0.00031 -0.00055 -0.00024 -0.00109 D11 0.03034 0.00005 0.00449 0.00128 0.00577 0.03611 D12 -3.12228 0.00000 0.00409 0.00093 0.00502 -3.11726 D13 -3.13504 0.00002 0.00137 -0.00021 0.00116 -3.13388 D14 -0.00447 -0.00003 0.00096 -0.00057 0.00040 -0.00407 D15 0.00181 0.00000 -0.00024 0.00003 -0.00021 0.00161 D16 3.13926 0.00000 -0.00028 0.00009 -0.00019 3.13908 D17 -3.11936 0.00003 0.00243 0.00132 0.00375 -3.11560 D18 0.01809 0.00003 0.00239 0.00138 0.00377 0.02186 D19 0.01167 0.00002 0.00010 0.00129 0.00140 0.01307 D20 2.96125 -0.00010 -0.00664 -0.00418 -0.01082 2.95043 D21 -3.12958 0.00003 -0.00067 0.00161 0.00095 -3.12864 D22 -0.18001 -0.00010 -0.00741 -0.00386 -0.01127 -0.19128 D23 -0.00048 0.00003 -0.00025 0.00083 0.00058 0.00010 D24 3.14079 0.00003 0.00048 0.00053 0.00101 -3.14138 D25 -0.03820 -0.00005 -0.00393 -0.00118 -0.00513 -0.04333 D26 3.11434 -0.00000 -0.00357 -0.00083 -0.00439 3.10995 D27 0.68650 -0.00004 0.00122 -0.00054 0.00064 0.68714 D28 2.98637 0.00005 0.00193 0.00074 0.00271 2.98908 D29 -2.48983 -0.00003 0.00111 0.00067 0.00174 -2.48809 D30 -0.18995 0.00005 0.00183 0.00195 0.00381 -0.18614 D31 3.08299 -0.00001 0.00025 0.00001 0.00025 3.08324 D32 0.13710 0.00011 0.00706 0.00553 0.01257 0.14967 D33 -0.02141 -0.00002 0.00035 -0.00130 -0.00094 -0.02234 D34 -2.96730 0.00010 0.00716 0.00422 0.01138 -2.95591 D35 -3.06601 0.00003 0.00194 -0.00004 0.00190 -3.06412 D36 0.03690 0.00003 0.00181 0.00130 0.00310 0.04000 Item Value Threshold Converged? Maximum Force 0.000563 0.002500 YES RMS Force 0.000131 0.001667 YES Maximum Displacement 0.016289 0.010000 NO RMS Displacement 0.002660 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.203006 0.000000 3 C 2.108927 1.375913 0.000000 4 C 3.639471 1.453619 2.493616 0.000000 5 C 4.410030 2.672772 2.351953 2.369270 0.000000 6 N 5.691438 4.054795 3.588152 3.630172 1.383849 7 N 1.360471 1.381015 2.171391 2.594617 4.024523 8 N 3.463569 2.376492 1.380486 2.851730 1.381100 9 N 1.328969 2.281842 1.360761 3.663288 3.657741 10 N 4.505347 2.383395 2.766397 1.405535 1.303016 11 O 4.336490 2.366509 3.616173 1.225357 3.491686 12 H 1.081202 3.237131 3.160726 4.640845 5.484171 13 H 5.988580 4.596691 3.900105 4.375514 2.049391 14 H 6.397571 4.549899 4.336089 3.812228 1.989888 15 H 2.138812 2.126495 3.150886 2.949768 4.786429 16 H 3.950981 3.289113 2.081472 3.851217 2.099234 6 7 8 9 10 6 N 0.000000 7 N 5.398595 0.000000 8 N 2.331732 3.485559 0.000000 9 N 4.789335 2.241274 2.462739 0.000000 10 N 2.320546 3.735997 2.387068 4.119271 0.000000 11 O 4.634495 3.069479 4.077034 4.647096 2.315702 12 H 6.748318 2.144610 4.483868 2.137462 5.574687 13 H 1.013267 5.876920 2.549429 4.949235 3.143871 14 H 1.012950 5.928626 3.200993 5.613756 2.407442 15 H 6.168720 1.010623 4.415873 3.215144 4.270262 16 H 2.536217 4.249087 1.011157 2.738525 3.285725 11 12 13 14 15 11 O 0.000000 12 H 5.213854 0.000000 13 H 5.437484 7.005007 0.000000 14 H 4.620212 7.472852 1.690990 0.000000 15 H 3.013575 2.569313 6.715637 6.594734 0.000000 16 H 5.075048 4.869984 2.442858 3.528649 5.225632 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644576 -0.768220 -0.001422 2 6 0 0.803252 0.441120 0.014579 3 6 0 0.540385 -0.909400 0.003102 4 6 0 -0.231784 1.461646 -0.000724 5 6 0 -1.746534 -0.360159 -0.001367 6 7 0 -3.046055 -0.830207 -0.074429 7 7 0 2.182482 0.511292 0.012787 8 7 0 -0.771718 -1.338500 0.003039 9 7 0 1.668563 -1.670177 -0.006960 10 7 0 -1.530569 0.924686 0.018249 11 8 0 -0.003875 2.665533 -0.015374 12 1 0 3.699671 -1.004336 -0.006218 13 1 0 -3.258562 -1.664245 0.460298 14 1 0 -3.715913 -0.084016 0.068947 15 1 0 2.716483 1.369301 0.017347 16 1 0 -0.988967 -2.310552 -0.171191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9391523 1.1066794 0.7052314 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 594.4799414567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) SCF Done: E(RB+HF-LYP) = -542.539153180 A.U. after 9 cycles Convg = 0.7073D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000375895 RMS 0.000067549 Step number 17 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.06D+00 RLast= 2.76D-02 DXMaxT set to 8.64D-01 Eigenvalues --- 0.00440 0.01044 0.01918 0.02346 0.02373 Eigenvalues --- 0.02419 0.02452 0.02488 0.02846 0.02903 Eigenvalues --- 0.03069 0.04122 0.05923 0.15589 0.15893 Eigenvalues --- 0.16009 0.16225 0.16799 0.23220 0.24034 Eigenvalues --- 0.24348 0.24984 0.25062 0.25312 0.28529 Eigenvalues --- 0.40588 0.42759 0.44765 0.47717 0.50738 Eigenvalues --- 0.53324 0.53833 0.55573 0.56971 0.58534 Eigenvalues --- 0.60129 0.61116 0.61320 0.64329 0.70119 Eigenvalues --- 0.72197 1.102171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.065 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.62388 -0.64935 -0.29757 0.18409 0.40853 DIIS coeff's: -0.37772 0.05730 0.05084 Cosine: 0.656 > 0.500 Length: 1.857 GDIIS step was calculated using 8 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00143655 RMS(Int)= 0.00001172 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00001060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57092 0.00006 -0.00004 0.00005 0.00002 2.57093 R2 2.51139 -0.00000 0.00007 -0.00003 0.00004 2.51143 R3 2.04318 0.00003 -0.00023 0.00010 -0.00013 2.04304 R4 2.60010 0.00004 0.00030 -0.00006 0.00024 2.60033 R5 2.74694 -0.00001 -0.00046 0.00003 -0.00043 2.74651 R6 2.60974 -0.00014 -0.00036 0.00000 -0.00035 2.60938 R7 2.60874 -0.00001 -0.00030 0.00011 -0.00019 2.60855 R8 2.57146 -0.00005 -0.00016 0.00003 -0.00013 2.57133 R9 2.65608 -0.00022 -0.00012 -0.00002 -0.00014 2.65594 R10 2.31559 0.00038 0.00033 -0.00003 0.00031 2.31590 R11 2.61510 -0.00017 -0.00069 -0.00002 -0.00071 2.61438 R12 2.60990 0.00011 -0.00000 0.00031 0.00031 2.61021 R13 2.46234 0.00012 0.00004 -0.00002 0.00002 2.46236 R14 1.91480 0.00006 -0.00026 0.00004 -0.00022 1.91457 R15 1.91420 0.00005 -0.00041 0.00016 -0.00025 1.91395 R16 1.90980 0.00006 -0.00007 0.00006 -0.00001 1.90980 R17 1.91081 0.00008 -0.00024 0.00016 -0.00008 1.91073 A1 1.97023 -0.00002 -0.00007 0.00005 -0.00002 1.97021 A2 2.13754 0.00000 0.00022 -0.00012 0.00010 2.13764 A3 2.17541 0.00001 -0.00015 0.00007 -0.00008 2.17534 A4 2.15673 -0.00005 -0.00029 -0.00002 -0.00030 2.15643 A5 1.81385 0.00001 0.00001 0.00004 0.00004 1.81389 A6 2.31235 0.00005 0.00024 -0.00004 0.00020 2.31255 A7 2.07908 -0.00000 0.00017 -0.00003 0.00015 2.07924 A8 1.97190 0.00001 -0.00009 0.00002 -0.00007 1.97182 A9 2.23220 -0.00001 -0.00008 0.00001 -0.00008 2.23212 A10 1.97100 0.00011 0.00024 0.00012 0.00036 1.97136 A11 2.16211 -0.00008 -0.00002 -0.00004 -0.00005 2.16205 A12 2.15001 -0.00002 -0.00023 -0.00008 -0.00030 2.14971 A13 2.00686 0.00005 -0.00038 0.00023 -0.00016 2.00669 A14 2.08446 0.00002 0.00047 -0.00014 0.00032 2.08478 A15 2.19133 -0.00007 -0.00005 -0.00009 -0.00013 2.19119 A16 2.03607 0.00001 0.00055 -0.00020 0.00039 2.03646 A17 1.94261 0.00009 0.00051 0.00056 0.00111 1.94372 A18 1.97465 -0.00003 0.00089 -0.00032 0.00063 1.97528 A19 1.86653 0.00001 0.00011 -0.00006 0.00005 1.86658 A20 2.23832 -0.00003 -0.00027 0.00003 -0.00024 2.23808 A21 2.17832 0.00002 0.00016 0.00003 0.00019 2.17851 A22 2.03832 0.00001 -0.00006 0.00002 -0.00005 2.03827 A23 2.09790 0.00000 -0.00027 -0.00019 -0.00048 2.09741 A24 2.12796 -0.00003 -0.00070 -0.00053 -0.00125 2.12671 A25 1.80227 -0.00001 0.00004 -0.00004 0.00000 1.80228 A26 2.12899 0.00000 -0.00011 -0.00002 -0.00012 2.12887 D1 -0.00171 -0.00001 -0.00021 0.00000 -0.00020 -0.00191 D2 -3.13899 -0.00000 -0.00004 0.00006 0.00002 -3.13897 D3 3.14116 -0.00000 0.00018 0.00011 0.00030 3.14145 D4 0.00388 0.00001 0.00035 0.00017 0.00052 0.00439 D5 0.00100 0.00002 0.00025 0.00023 0.00048 0.00148 D6 3.14128 0.00000 -0.00015 0.00012 -0.00003 3.14125 D7 -0.02277 -0.00001 -0.00144 -0.00096 -0.00239 -0.02516 D8 3.11893 -0.00001 -0.00143 -0.00062 -0.00205 3.11687 D9 3.14040 0.00000 0.00008 0.00006 0.00014 3.14054 D10 -0.00109 0.00001 0.00008 0.00040 0.00048 -0.00060 D11 0.03611 -0.00001 0.00182 0.00009 0.00191 0.03803 D12 -3.11726 -0.00000 0.00189 0.00010 0.00199 -3.11527 D13 -3.13388 -0.00003 -0.00018 -0.00125 -0.00143 -3.13531 D14 -0.00407 -0.00003 -0.00011 -0.00124 -0.00135 -0.00542 D15 0.00161 0.00000 0.00007 -0.00024 -0.00017 0.00144 D16 3.13908 -0.00000 -0.00008 -0.00029 -0.00038 3.13869 D17 -3.11560 0.00003 0.00180 0.00091 0.00271 -3.11290 D18 0.02186 0.00002 0.00164 0.00086 0.00250 0.02436 D19 0.01307 0.00004 0.00079 0.00142 0.00221 0.01528 D20 2.95043 -0.00006 -0.00485 -0.00235 -0.00720 2.94323 D21 -3.12864 0.00003 0.00078 0.00102 0.00181 -3.12683 D22 -0.19128 -0.00006 -0.00485 -0.00275 -0.00760 -0.19888 D23 0.00010 -0.00001 -0.00020 -0.00040 -0.00060 -0.00050 D24 -3.14138 -0.00001 -0.00019 -0.00002 -0.00022 3.14159 D25 -0.04333 0.00001 -0.00172 0.00027 -0.00145 -0.04478 D26 3.10995 0.00001 -0.00178 0.00025 -0.00153 3.10842 D27 0.68714 -0.00003 0.00059 -0.00063 -0.00002 0.68711 D28 2.98908 0.00003 0.00318 -0.00072 0.00244 2.99153 D29 -2.48809 -0.00002 0.00151 -0.00058 0.00095 -2.48714 D30 -0.18614 0.00004 0.00411 -0.00067 0.00342 -0.18272 D31 3.08324 -0.00002 0.00024 -0.00110 -0.00086 3.08239 D32 0.14967 0.00007 0.00593 0.00270 0.00862 0.15830 D33 -0.02234 -0.00003 -0.00076 -0.00115 -0.00191 -0.02425 D34 -2.95591 0.00006 0.00493 0.00265 0.00757 -2.94835 D35 -3.06412 -0.00000 0.00030 0.00022 0.00051 -3.06361 D36 0.04000 0.00001 0.00132 0.00028 0.00160 0.04160 Item Value Threshold Converged? Maximum Force 0.000376 0.002500 YES RMS Force 0.000068 0.001667 YES Maximum Displacement 0.007494 0.010000 YES RMS Displacement 0.001437 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.3605 -DE/DX = 0.0001 ! ! R2 R(1,9) 1.329 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0812 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3759 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4536 -DE/DX = 0.0 ! ! R6 R(2,7) 1.381 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.3805 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3608 -DE/DX = 0.0 ! ! R9 R(4,10) 1.4055 -DE/DX = -0.0002 ! ! R10 R(4,11) 1.2254 -DE/DX = 0.0004 ! ! R11 R(5,6) 1.3838 -DE/DX = -0.0002 ! ! R12 R(5,8) 1.3811 -DE/DX = 0.0001 ! ! R13 R(5,10) 1.303 -DE/DX = 0.0001 ! ! R14 R(6,13) 1.0133 -DE/DX = 0.0001 ! ! R15 R(6,14) 1.0129 -DE/DX = 0.0001 ! ! R16 R(7,15) 1.0106 -DE/DX = 0.0001 ! ! R17 R(8,16) 1.0112 -DE/DX = 0.0001 ! ! A1 A(7,1,9) 112.8858 -DE/DX = 0.0 ! ! A2 A(7,1,12) 122.4722 -DE/DX = 0.0 ! ! A3 A(9,1,12) 124.642 -DE/DX = 0.0 ! ! A4 A(3,2,4) 123.5717 -DE/DX = -0.0001 ! ! A5 A(3,2,7) 103.9258 -DE/DX = 0.0 ! ! A6 A(4,2,7) 132.4879 -DE/DX = 0.0 ! ! A7 A(2,3,8) 119.1228 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.9813 -DE/DX = 0.0 ! ! A9 A(8,3,9) 127.8959 -DE/DX = 0.0 ! ! A10 A(2,4,10) 112.9302 -DE/DX = 0.0001 ! ! A11 A(2,4,11) 123.8795 -DE/DX = -0.0001 ! ! A12 A(10,4,11) 123.1866 -DE/DX = 0.0 ! ! A13 A(6,5,8) 114.9843 -DE/DX = 0.0001 ! ! A14 A(6,5,10) 119.4305 -DE/DX = 0.0 ! ! A15 A(8,5,10) 125.5537 -DE/DX = -0.0001 ! ! A16 A(5,6,13) 116.6583 -DE/DX = 0.0 ! ! A17 A(5,6,14) 111.3035 -DE/DX = 0.0001 ! ! A18 A(13,6,14) 113.1391 -DE/DX = 0.0 ! ! A19 A(1,7,2) 106.9445 -DE/DX = 0.0 ! ! A20 A(1,7,15) 128.2464 -DE/DX = 0.0 ! ! A21 A(2,7,15) 124.8087 -DE/DX = 0.0 ! ! A22 A(3,8,5) 116.787 -DE/DX = 0.0 ! ! A23 A(3,8,16) 120.2006 -DE/DX = 0.0 ! ! A24 A(5,8,16) 121.9234 -DE/DX = 0.0 ! ! A25 A(1,9,3) 103.2625 -DE/DX = 0.0 ! ! A26 A(4,10,5) 121.9822 -DE/DX = 0.0 ! ! D1 D(9,1,7,2) -0.0981 -DE/DX = 0.0 ! ! D2 D(9,1,7,15) -179.851 -DE/DX = 0.0 ! ! D3 D(12,1,7,2) 179.975 -DE/DX = 0.0 ! ! D4 D(12,1,7,15) 0.2221 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) 0.0572 -DE/DX = 0.0 ! ! D6 D(12,1,9,3) 179.9823 -DE/DX = 0.0 ! ! D7 D(4,2,3,8) -1.3044 -DE/DX = 0.0 ! ! D8 D(4,2,3,9) 178.7013 -DE/DX = 0.0 ! ! D9 D(7,2,3,8) 179.9319 -DE/DX = 0.0 ! ! D10 D(7,2,3,9) -0.0624 -DE/DX = 0.0 ! ! D11 D(3,2,4,10) 2.0691 -DE/DX = 0.0 ! ! D12 D(3,2,4,11) -178.6058 -DE/DX = 0.0 ! ! D13 D(7,2,4,10) -179.5583 -DE/DX = 0.0 ! ! D14 D(7,2,4,11) -0.2332 -DE/DX = 0.0 ! ! D15 D(3,2,7,1) 0.0921 -DE/DX = 0.0 ! ! D16 D(3,2,7,15) 179.8558 -DE/DX = 0.0 ! ! D17 D(4,2,7,1) -178.511 -DE/DX = 0.0 ! ! D18 D(4,2,7,15) 1.2527 -DE/DX = 0.0 ! ! D19 D(2,3,8,5) 0.749 -DE/DX = 0.0 ! ! D20 D(2,3,8,16) 169.0472 -DE/DX = -0.0001 ! ! D21 D(9,3,8,5) -179.2576 -DE/DX = 0.0 ! ! D22 D(9,3,8,16) -10.9595 -DE/DX = -0.0001 ! ! D23 D(2,3,9,1) 0.0057 -DE/DX = 0.0 ! ! D24 D(8,3,9,1) 180.012 -DE/DX = 0.0 ! ! D25 D(2,4,10,5) -2.4824 -DE/DX = 0.0 ! ! D26 D(11,4,10,5) 178.1871 -DE/DX = 0.0 ! ! D27 D(8,5,6,13) 39.3699 -DE/DX = 0.0 ! ! D28 D(8,5,6,14) 171.2618 -DE/DX = 0.0 ! ! D29 D(10,5,6,13) -142.557 -DE/DX = 0.0 ! ! D30 D(10,5,6,14) -10.6652 -DE/DX = 0.0 ! ! D31 D(6,5,8,3) 176.6568 -DE/DX = 0.0 ! ! D32 D(6,5,8,16) 8.5756 -DE/DX = 0.0001 ! ! D33 D(10,5,8,3) -1.2803 -DE/DX = 0.0 ! ! D34 D(10,5,8,16) -169.3614 -DE/DX = 0.0001 ! ! D35 D(6,5,10,4) -175.561 -DE/DX = 0.0 ! ! D36 D(8,5,10,4) 2.292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.203006 0.000000 3 C 2.108927 1.375913 0.000000 4 C 3.639471 1.453619 2.493616 0.000000 5 C 4.410030 2.672772 2.351953 2.369270 0.000000 6 N 5.691438 4.054795 3.588152 3.630172 1.383849 7 N 1.360471 1.381015 2.171391 2.594617 4.024523 8 N 3.463569 2.376492 1.380486 2.851730 1.381100 9 N 1.328969 2.281842 1.360761 3.663288 3.657741 10 N 4.505347 2.383395 2.766397 1.405535 1.303016 11 O 4.336490 2.366509 3.616173 1.225357 3.491686 12 H 1.081202 3.237131 3.160726 4.640845 5.484171 13 H 5.988580 4.596691 3.900105 4.375514 2.049391 14 H 6.397571 4.549899 4.336089 3.812228 1.989888 15 H 2.138812 2.126495 3.150886 2.949768 4.786429 16 H 3.950981 3.289113 2.081472 3.851217 2.099234 6 7 8 9 10 6 N 0.000000 7 N 5.398595 0.000000 8 N 2.331732 3.485559 0.000000 9 N 4.789335 2.241274 2.462739 0.000000 10 N 2.320546 3.735997 2.387068 4.119271 0.000000 11 O 4.634495 3.069479 4.077034 4.647096 2.315702 12 H 6.748318 2.144610 4.483868 2.137462 5.574687 13 H 1.013267 5.876920 2.549429 4.949235 3.143871 14 H 1.012950 5.928626 3.200993 5.613756 2.407442 15 H 6.168720 1.010623 4.415873 3.215144 4.270262 16 H 2.536217 4.249087 1.011157 2.738525 3.285725 11 12 13 14 15 11 O 0.000000 12 H 5.213854 0.000000 13 H 5.437484 7.005007 0.000000 14 H 4.620212 7.472852 1.690990 0.000000 15 H 3.013575 2.569313 6.715637 6.594734 0.000000 16 H 5.075048 4.869984 2.442858 3.528649 5.225632 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644576 -0.768220 -0.001422 2 6 0 0.803252 0.441120 0.014579 3 6 0 0.540385 -0.909400 0.003102 4 6 0 -0.231784 1.461646 -0.000724 5 6 0 -1.746534 -0.360159 -0.001367 6 7 0 -3.046055 -0.830207 -0.074429 7 7 0 2.182482 0.511292 0.012787 8 7 0 -0.771718 -1.338500 0.003039 9 7 0 1.668563 -1.670177 -0.006960 10 7 0 -1.530569 0.924686 0.018249 11 8 0 -0.003875 2.665533 -0.015374 12 1 0 3.699671 -1.004336 -0.006218 13 1 0 -3.258562 -1.664245 0.460298 14 1 0 -3.715913 -0.084016 0.068947 15 1 0 2.716483 1.369301 0.017347 16 1 0 -0.988967 -2.310552 -0.171191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9391523 1.1066794 0.7052314 ********************************************************************** 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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09590 -14.40855 -14.40229 -14.36759 -14.33679 Alpha occ. eigenvalues -- -14.31180 -10.31600 -10.27666 -10.26706 -10.26042 Alpha occ. eigenvalues -- -10.22001 -1.04712 -1.01514 -1.00176 -0.92847 Alpha occ. eigenvalues -- -0.88900 -0.87630 -0.76735 -0.66547 -0.65434 Alpha occ. eigenvalues -- -0.63395 -0.60302 -0.57056 -0.53717 -0.50496 Alpha occ. eigenvalues -- -0.48551 -0.47567 -0.46926 -0.44560 -0.42544 Alpha occ. eigenvalues -- -0.39610 -0.37646 -0.33456 -0.30207 -0.28610 Alpha occ. eigenvalues -- -0.27367 -0.25325 -0.23265 -0.22121 Alpha virt. eigenvalues -- -0.02079 0.01256 0.04347 0.05341 0.07824 Alpha virt. eigenvalues -- 0.09364 0.12191 0.12748 0.16722 0.19076 Alpha virt. eigenvalues -- 0.20877 0.24822 0.25147 0.27431 0.29683 Alpha virt. eigenvalues -- 0.33130 0.33715 0.36134 0.39859 0.45375 Alpha virt. eigenvalues -- 0.49574 0.49832 0.53791 0.54235 0.56260 Alpha virt. eigenvalues -- 0.56820 0.57506 0.59464 0.61042 0.62337 Alpha virt. eigenvalues -- 0.62546 0.63642 0.66603 0.68268 0.69378 Alpha virt. eigenvalues -- 0.70156 0.75107 0.75709 0.76147 0.76479 Alpha virt. eigenvalues -- 0.78463 0.81936 0.83284 0.84019 0.84893 Alpha virt. eigenvalues -- 0.85963 0.87200 0.88090 0.89977 0.92205 Alpha virt. eigenvalues -- 0.92827 0.94739 0.99536 1.02260 1.05546 Alpha virt. eigenvalues -- 1.06153 1.07229 1.11717 1.15014 1.19173 Alpha virt. eigenvalues -- 1.21721 1.26336 1.30154 1.32705 1.34899 Alpha virt. eigenvalues -- 1.35530 1.39210 1.40262 1.41252 1.42286 Alpha virt. eigenvalues -- 1.45624 1.46425 1.50150 1.53012 1.56596 Alpha virt. eigenvalues -- 1.59922 1.65868 1.71569 1.77044 1.77150 Alpha virt. eigenvalues -- 1.80875 1.82174 1.85609 1.87879 1.88328 Alpha virt. eigenvalues -- 1.91900 1.94176 1.97140 1.98070 2.03373 Alpha virt. eigenvalues -- 2.04449 2.09366 2.10553 2.11071 2.15228 Alpha virt. eigenvalues -- 2.18858 2.21681 2.22049 2.23790 2.25056 Alpha virt. eigenvalues -- 2.33624 2.35230 2.36951 2.42419 2.43771 Alpha virt. eigenvalues -- 2.46408 2.49100 2.53026 2.54947 2.56682 Alpha virt. eigenvalues -- 2.60236 2.66450 2.69838 2.71306 2.72299 Alpha virt. eigenvalues -- 2.72416 2.75823 2.89708 2.90659 2.95126 Alpha virt. eigenvalues -- 3.01071 3.04830 3.09413 3.30762 3.47758 Alpha virt. eigenvalues -- 3.81316 3.94204 3.97819 4.11430 4.16443 Alpha virt. eigenvalues -- 4.19164 4.27624 4.34204 4.37023 4.57425 Alpha virt. eigenvalues -- 4.80871 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.230723 2 C 0.236671 3 C 0.466293 4 C 0.557005 5 C 0.680018 6 N -0.764226 7 N -0.650294 8 N -0.736204 9 N -0.500112 10 N -0.550110 11 O -0.523388 12 H 0.171710 13 H 0.327142 14 H 0.354274 15 H 0.356164 16 H 0.344336 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.402432 2 C 0.236671 3 C 0.466293 4 C 0.557005 5 C 0.680018 6 N -0.082810 7 N -0.294130 8 N -0.391868 9 N -0.500112 10 N -0.550110 11 O -0.523388 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1512.3045 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4006 Y= -4.3574 Z= 0.8268 Tot= 4.4532 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H5N5O1\MILO\21-Oct-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\guanine_149248\\0,1\C,0.0346943215,2 .7195963547,0.4319021344\C,-0.6361307485,0.6376914793,0.1694132376\C,0 .7301439178,0.762655234,0.0654248552\C,-1.3424915434,-0.6226996856,0.0 098028445\C,0.810229502,-1.5565044181,-0.3176775221\N,1.6013632298,-2. 6475416801,-0.6319771567\N,-1.0703938558,1.9263857049,0.4100044756\N,1 .4911968067,-0.3631251413,-0.1777990789\N,1.1601716238,2.0437418033,0. 2253085899\N,-0.4798276748,-1.7091154533,-0.2161211236\O,-2.5607297609 ,-0.7362526838,0.0768977821\H,-0.0194094731,3.7858827187,0.6025027258\ H,2.5023243404,-2.7034615629,-0.17170253\H,1.0742784406,-3.5110781464, -0.581444666\H,-2.0362109768,2.1954054568,0.5372211081\H,2.468612152,- 0.2735774157,-0.4208621357\\Version=IA64L-G03RevC.02\State=1-A\HF=-542 .5391532\RMSD=7.073e-09\RMSF=1.628e-04\Dipole=1.6312202,0.5708184,0.28 7921\PG=C01 [X(C5H5N5O1)]\\@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 11 minutes 48.4 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 21:56:49 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-8409.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10624. 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 ------------------------------------------------- -------------- guanine_149248 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.0346943215,2.7195963547,0.4319021344 C,0,-0.6361307485,0.6376914793,0.1694132376 C,0,0.7301439178,0.762655234,0.0654248552 C,0,-1.3424915434,-0.6226996856,0.0098028445 C,0,0.810229502,-1.5565044181,-0.3176775221 N,0,1.6013632298,-2.6475416801,-0.6319771567 N,0,-1.0703938558,1.9263857049,0.4100044756 N,0,1.4911968067,-0.3631251413,-0.1777990789 N,0,1.1601716238,2.0437418033,0.2253085899 N,0,-0.4798276748,-1.7091154533,-0.2161211236 O,0,-2.5607297609,-0.7362526838,0.0768977821 H,0,-0.0194094731,3.7858827187,0.6025027258 H,0,2.5023243404,-2.7034615629,-0.17170253 H,0,1.0742784406,-3.5110781464,-0.581444666 H,0,-2.0362109768,2.1954054568,0.5372211081 H,0,2.468612152,-0.2735774157,-0.4208621357 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.203006 0.000000 3 C 2.108927 1.375913 0.000000 4 C 3.639471 1.453619 2.493616 0.000000 5 C 4.410030 2.672772 2.351953 2.369270 0.000000 6 N 5.691438 4.054795 3.588152 3.630172 1.383849 7 N 1.360471 1.381015 2.171391 2.594617 4.024523 8 N 3.463569 2.376492 1.380486 2.851730 1.381100 9 N 1.328969 2.281842 1.360761 3.663288 3.657741 10 N 4.505347 2.383395 2.766397 1.405535 1.303016 11 O 4.336490 2.366509 3.616173 1.225357 3.491686 12 H 1.081202 3.237131 3.160726 4.640845 5.484171 13 H 5.988580 4.596691 3.900105 4.375514 2.049391 14 H 6.397571 4.549899 4.336089 3.812228 1.989888 15 H 2.138812 2.126495 3.150886 2.949768 4.786429 16 H 3.950981 3.289113 2.081472 3.851217 2.099234 6 7 8 9 10 6 N 0.000000 7 N 5.398595 0.000000 8 N 2.331732 3.485559 0.000000 9 N 4.789335 2.241274 2.462739 0.000000 10 N 2.320546 3.735997 2.387068 4.119271 0.000000 11 O 4.634495 3.069479 4.077034 4.647096 2.315702 12 H 6.748318 2.144610 4.483868 2.137462 5.574687 13 H 1.013267 5.876920 2.549429 4.949235 3.143871 14 H 1.012950 5.928626 3.200993 5.613756 2.407442 15 H 6.168720 1.010623 4.415873 3.215144 4.270262 16 H 2.536217 4.249087 1.011157 2.738525 3.285725 11 12 13 14 15 11 O 0.000000 12 H 5.213854 0.000000 13 H 5.437484 7.005007 0.000000 14 H 4.620212 7.472852 1.690990 0.000000 15 H 3.013575 2.569313 6.715637 6.594734 0.000000 16 H 5.075048 4.869984 2.442858 3.528649 5.225632 16 16 H 0.000000 Framework group C1[X(C5H5N5O)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644576 -0.768220 -0.001422 2 6 0 0.803252 0.441120 0.014579 3 6 0 0.540385 -0.909400 0.003102 4 6 0 -0.231784 1.461646 -0.000724 5 6 0 -1.746534 -0.360159 -0.001367 6 7 0 -3.046055 -0.830207 -0.074429 7 7 0 2.182482 0.511292 0.012787 8 7 0 -0.771718 -1.338500 0.003039 9 7 0 1.668563 -1.670177 -0.006960 10 7 0 -1.530569 0.924686 0.018249 11 8 0 -0.003875 2.665533 -0.015374 12 1 0 3.699671 -1.004336 -0.006218 13 1 0 -3.258562 -1.664245 0.460298 14 1 0 -3.715913 -0.084016 0.068947 15 1 0 2.716483 1.369301 0.017347 16 1 0 -0.988967 -2.310552 -0.171191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9391523 1.1066794 0.7052314 124 basis functions, 195 primitive gaussians, 124 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 594.4799414567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -538.974340109 A.U. after 13 cycles Convg = 0.4165D-08 -V/T = 2.0077 S**2 = 0.0000 NROrb= 124 NOA= 39 NOB= 39 NVA= 85 NVB= 85 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 = 88.8237 Anisotropy = 84.6585 XX= 52.5239 YX= 35.2847 ZX= 0.4509 XY= 15.8088 YY= 68.6881 ZY= -0.5548 XZ= 0.6173 YZ= 0.6226 ZZ= 145.2592 Eigenvalues: 33.8098 87.3987 145.2628 2 C Isotropic = 105.1685 Anisotropy = 92.2824 XX= 62.1733 YX= -3.1614 ZX= -0.1954 XY= 5.0524 YY= 86.6422 ZY= -0.1296 XZ= 0.0783 YZ= 0.3432 ZZ= 166.6899 Eigenvalues: 62.1368 86.6785 166.6901 3 C Isotropic = 80.3793 Anisotropy = 93.0154 XX= 31.1260 YX= -22.3666 ZX= -0.3160 XY= 5.6683 YY= 67.8562 ZY= -1.2614 XZ= 1.9246 YZ= -6.8265 ZZ= 142.1559 Eigenvalues: 29.3172 69.4312 142.3896 4 C Isotropic = 65.5195 Anisotropy = 88.1427 XX= -18.6321 YX= 16.2249 ZX= -1.0284 XY= 19.3947 YY= 90.9578 ZY= 0.7459 XZ= -0.4128 YZ= 1.7945 ZZ= 124.2329 Eigenvalues: -21.4595 93.7368 124.2813 5 C Isotropic = 76.3329 Anisotropy = 93.8189 XX= 14.2761 YX= 30.9069 ZX= 1.5312 XY= -15.1911 YY= 75.9351 ZY= 0.3256 XZ= -7.4736 YZ= 2.3133 ZZ= 138.7875 Eigenvalues: 13.2133 76.9065 138.8788 6 N Isotropic = 208.5847 Anisotropy = 84.5010 XX= 260.9690 YX= 11.2897 ZX= -5.2842 XY= 24.4351 YY= 176.4146 ZY= 6.5439 XZ= 14.1593 YZ= 0.3344 ZZ= 188.3706 Eigenvalues: 172.4011 188.4344 264.9187 7 N Isotropic = 137.8862 Anisotropy = 106.5424 XX= 90.8219 YX= -42.1566 ZX= -0.4015 XY= -49.8994 YY= 113.9390 ZY= -0.4225 XZ= 0.3533 YZ= 2.6749 ZZ= 208.8977 Eigenvalues: 54.9204 149.8238 208.9145 8 N Isotropic = 175.7621 Anisotropy = 59.8252 XX= 185.4682 YX= -17.5475 ZX= -3.8002 XY= -42.9374 YY= 126.9821 ZY= -8.9880 XZ= 4.4619 YZ= -4.0645 ZZ= 214.8361 Eigenvalues: 113.8141 197.8267 215.6456 9 N Isotropic = 41.7210 Anisotropy = 311.7066 XX= -134.5568 YX= 1.8225 ZX= 2.7375 XY= -8.9030 YY= 10.2275 ZY= -2.7850 XZ= 3.3122 YZ= -0.1449 ZZ= 249.4923 Eigenvalues: -134.6665 10.3042 249.5254 10 N Isotropic = 57.1378 Anisotropy = 261.5383 XX= 0.4041 YX= -51.7191 ZX= 4.5131 XY= -33.1739 YY= -60.1978 ZY= 1.2839 XZ= -5.9575 YZ= -19.6124 ZZ= 231.2071 Eigenvalues: -82.2784 22.1952 231.4967 11 O Isotropic = -83.1491 Anisotropy = 688.3218 XX= -206.4146 YX= -88.9608 ZX= 0.9925 XY= -100.4746 YY= -418.5653 ZY= 11.2403 XZ= 2.4802 YZ= 13.9262 ZZ= 375.5327 Eigenvalues: -454.8835 -170.2959 375.7321 12 H Isotropic = 24.7844 Anisotropy = 6.5356 XX= 28.4983 YX= -2.5526 ZX= -0.0709 XY= -0.8896 YY= 24.5300 ZY= 0.0256 XZ= -0.0606 YZ= 0.0523 ZZ= 21.3248 Eigenvalues: 21.3240 23.8876 29.1414 13 H Isotropic = 29.0848 Anisotropy = 13.1921 XX= 30.1179 YX= 4.2521 ZX= -2.9059 XY= 3.6248 YY= 32.5798 ZY= -3.7914 XZ= -3.6435 YZ= -5.4425 ZZ= 24.5568 Eigenvalues: 22.1510 27.2239 37.8796 14 H Isotropic = 28.5216 Anisotropy = 15.1303 XX= 34.5759 YX= -7.3311 ZX= -0.5994 XY= -5.1044 YY= 28.9414 ZY= -0.2545 XZ= -1.2301 YZ= -0.2798 ZZ= 22.0474 Eigenvalues: 21.8556 25.1007 38.6085 15 H Isotropic = 23.7569 Anisotropy = 11.5665 XX= 24.6405 YX= 3.8254 ZX= 0.0197 XY= 3.8415 YY= 29.3133 ZY= 0.0846 XZ= 0.0611 YZ= 0.2163 ZZ= 17.3168 Eigenvalues: 17.3149 22.4878 31.4679 16 H Isotropic = 25.8113 Anisotropy = 10.9198 XX= 25.7216 YX= 0.9742 ZX= -0.1388 XY= 1.1077 YY= 32.5750 ZY= 1.6100 XZ= 0.0982 YZ= 2.9345 ZZ= 19.1372 Eigenvalues: 18.7582 25.5845 33.0911 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) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.06813 -14.40396 -14.39225 -14.34894 -14.32756 Alpha occ. eigenvalues -- -14.29977 -10.31004 -10.27137 -10.26136 -10.25764 Alpha occ. eigenvalues -- -10.21955 -1.09697 -1.06127 -1.04546 -0.96026 Alpha occ. eigenvalues -- -0.92885 -0.91650 -0.80027 -0.69200 -0.68206 Alpha occ. eigenvalues -- -0.66065 -0.62553 -0.59335 -0.56153 -0.51723 Alpha occ. eigenvalues -- -0.51117 -0.50036 -0.49099 -0.46430 -0.44545 Alpha occ. eigenvalues -- -0.40308 -0.39693 -0.34689 -0.30295 -0.29721 Alpha occ. eigenvalues -- -0.27485 -0.25752 -0.23972 -0.23018 Alpha virt. eigenvalues -- -0.01119 0.02507 0.05893 0.09508 0.11560 Alpha virt. eigenvalues -- 0.13136 0.15247 0.16340 0.18331 0.21140 Alpha virt. eigenvalues -- 0.23405 0.27016 0.27984 0.30265 0.35277 Alpha virt. eigenvalues -- 0.38615 0.38680 0.42105 0.48725 0.55970 Alpha virt. eigenvalues -- 0.58211 0.67580 0.72598 0.72667 0.72842 Alpha virt. eigenvalues -- 0.74472 0.78307 0.79362 0.79982 0.82027 Alpha virt. eigenvalues -- 0.82809 0.86202 0.88118 0.90102 0.92004 Alpha virt. eigenvalues -- 0.95290 1.01298 1.06670 1.07754 1.12090 Alpha virt. eigenvalues -- 1.12785 1.13503 1.14284 1.15645 1.17486 Alpha virt. eigenvalues -- 1.22233 1.22383 1.29968 1.31080 1.34007 Alpha virt. eigenvalues -- 1.36390 1.40611 1.41942 1.46638 1.49742 Alpha virt. eigenvalues -- 1.54458 1.62419 1.63804 1.66361 1.72359 Alpha virt. eigenvalues -- 1.76381 1.83123 1.96310 2.01879 2.04027 Alpha virt. eigenvalues -- 2.08176 2.11101 2.14510 2.15666 2.19126 Alpha virt. eigenvalues -- 2.25796 2.35390 2.46790 2.53439 2.63506 Alpha virt. eigenvalues -- 2.63706 2.68646 2.68736 2.73444 2.84783 Alpha virt. eigenvalues -- 2.88542 2.91308 3.05719 3.18463 3.58277 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.378698 2 C 0.238557 3 C 0.546645 4 C 0.659279 5 C 0.830001 6 N -0.573292 7 N -0.747060 8 N -0.787169 9 N -0.583578 10 N -0.661976 11 O -0.517908 12 H 0.191278 13 H 0.221958 14 H 0.255094 15 H 0.279339 16 H 0.270133 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.569976 2 C 0.238557 3 C 0.546645 4 C 0.659279 5 C 0.830001 6 N -0.096239 7 N -0.467721 8 N -0.517035 9 N -0.583578 10 N -0.661976 11 O -0.517908 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1512.8108 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4304 Y= -4.1130 Z= 0.8606 Tot= 4.2241 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H5N5O1\MILO\21-Oct-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\guanine_149248\\0,1\C ,0,0.0346943215,2.7195963547,0.4319021344\C,0,-0.6361307485,0.63769147 93,0.1694132376\C,0,0.7301439178,0.762655234,0.0654248552\C,0,-1.34249 15434,-0.6226996856,0.0098028445\C,0,0.810229502,-1.5565044181,-0.3176 775221\N,0,1.6013632298,-2.6475416801,-0.6319771567\N,0,-1.0703938558, 1.9263857049,0.4100044756\N,0,1.4911968067,-0.3631251413,-0.1777990789 \N,0,1.1601716238,2.0437418033,0.2253085899\N,0,-0.4798276748,-1.70911 54533,-0.2161211236\O,0,-2.5607297609,-0.7362526838,0.0768977821\H,0,- 0.0194094731,3.7858827187,0.6025027258\H,0,2.5023243404,-2.7034615629, -0.17170253\H,0,1.0742784406,-3.5110781464,-0.581444666\H,0,-2.0362109 768,2.1954054568,0.5372211081\H,0,2.468612152,-0.2735774157,-0.4208621 357\\Version=IA64L-G03RevC.02\State=1-A\HF=-538.9743401\RMSD=4.165e-09 \Dipole=1.536815,0.5533154,0.3063819\PG=C01 [X(C5H5N5O1)]\\@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 21:57:20 2006.