Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3997.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3998. 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-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------ adenine_3447 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6115 2.3861 -0.0406 C 1.3713 -1.9711 0.3896 C -0.0675 0.3377 -0.0308 C -0.7161 -0.9096 -0.0706 C 1.3084 0.3714 0.2011 N -1.9953 -1.0227 -0.3227 N -0.4747 1.6053 -0.164 N 1.7158 1.6491 0.1823 N 0.0309 -2.0251 0.1527 N 2.0108 -0.7706 0.4058 H 0.6015 3.405 -0.1036 H 1.8952 -2.831 0.5527 H -2.4178 -1.853 -0.2402 H -2.4894 -0.2769 -0.5955 H -1.3848 1.9056 -0.3162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.3434 estimate D2E/DX2 ! ! R2 R(1,8) 1.3462 estimate D2E/DX2 ! ! R3 R(1,11) 1.0209 estimate D2E/DX2 ! ! R4 R(2,9) 1.3622 estimate D2E/DX2 ! ! R5 R(2,10) 1.3603 estimate D2E/DX2 ! ! R6 R(2,12) 1.02 estimate D2E/DX2 ! ! R7 R(3,4) 1.4064 estimate D2E/DX2 ! ! R8 R(3,5) 1.3957 estimate D2E/DX2 ! ! R9 R(3,7) 1.338 estimate D2E/DX2 ! ! R10 R(4,6) 1.3087 estimate D2E/DX2 ! ! R11 R(4,9) 1.361 estimate D2E/DX2 ! ! R12 R(5,8) 1.3412 estimate D2E/DX2 ! ! R13 R(5,10) 1.3563 estimate D2E/DX2 ! ! R14 R(6,13) 0.9353 estimate D2E/DX2 ! ! R15 R(6,14) 0.9353 estimate D2E/DX2 ! ! R16 R(7,15) 0.9704 estimate D2E/DX2 ! ! A1 A(7,1,8) 111.1165 estimate D2E/DX2 ! ! A2 A(7,1,11) 124.5058 estimate D2E/DX2 ! ! A3 A(8,1,11) 124.3772 estimate D2E/DX2 ! ! A4 A(9,2,10) 119.9757 estimate D2E/DX2 ! ! A5 A(9,2,12) 119.9839 estimate D2E/DX2 ! ! A6 A(10,2,12) 120.0403 estimate D2E/DX2 ! ! A7 A(4,3,5) 118.7337 estimate D2E/DX2 ! ! A8 A(4,3,7) 134.1873 estimate D2E/DX2 ! ! A9 A(5,3,7) 107.0778 estimate D2E/DX2 ! ! A10 A(3,4,6) 122.1995 estimate D2E/DX2 ! ! A11 A(3,4,9) 117.9784 estimate D2E/DX2 ! ! A12 A(6,4,9) 119.8199 estimate D2E/DX2 ! ! A13 A(3,5,8) 108.67 estimate D2E/DX2 ! ! A14 A(3,5,10) 121.0169 estimate D2E/DX2 ! ! A15 A(8,5,10) 130.3123 estimate D2E/DX2 ! ! A16 A(4,6,13) 120.0856 estimate D2E/DX2 ! ! A17 A(4,6,14) 120.2417 estimate D2E/DX2 ! ! A18 A(13,6,14) 119.669 estimate D2E/DX2 ! ! A19 A(1,7,3) 107.1821 estimate D2E/DX2 ! ! A20 A(1,7,15) 126.3607 estimate D2E/DX2 ! ! A21 A(3,7,15) 126.4564 estimate D2E/DX2 ! ! A22 A(1,8,5) 105.9432 estimate D2E/DX2 ! ! A23 A(2,9,4) 122.4198 estimate D2E/DX2 ! ! A24 A(2,10,5) 119.857 estimate D2E/DX2 ! ! D1 D(8,1,7,3) -0.547 estimate D2E/DX2 ! ! D2 D(8,1,7,15) 179.1362 estimate D2E/DX2 ! ! D3 D(11,1,7,3) 179.6847 estimate D2E/DX2 ! ! D4 D(11,1,7,15) -0.6321 estimate D2E/DX2 ! ! D5 D(7,1,8,5) -0.1048 estimate D2E/DX2 ! ! D6 D(11,1,8,5) 179.6639 estimate D2E/DX2 ! ! D7 D(10,2,9,4) -0.1539 estimate D2E/DX2 ! ! D8 D(12,2,9,4) 179.9802 estimate D2E/DX2 ! ! D9 D(9,2,10,5) 0.7597 estimate D2E/DX2 ! ! D10 D(12,2,10,5) -179.3744 estimate D2E/DX2 ! ! D11 D(5,3,4,6) -177.9057 estimate D2E/DX2 ! ! D12 D(5,3,4,9) 1.567 estimate D2E/DX2 ! ! D13 D(7,3,4,6) 2.5384 estimate D2E/DX2 ! ! D14 D(7,3,4,9) -177.9889 estimate D2E/DX2 ! ! D15 D(4,3,5,8) 179.2944 estimate D2E/DX2 ! ! D16 D(4,3,5,10) -1.0129 estimate D2E/DX2 ! ! D17 D(7,3,5,8) -1.0388 estimate D2E/DX2 ! ! D18 D(7,3,5,10) 178.654 estimate D2E/DX2 ! ! D19 D(4,3,7,1) -179.4598 estimate D2E/DX2 ! ! D20 D(4,3,7,15) 0.8574 estimate D2E/DX2 ! ! D21 D(5,3,7,1) 0.9476 estimate D2E/DX2 ! ! D22 D(5,3,7,15) -178.7352 estimate D2E/DX2 ! ! D23 D(3,4,6,13) -172.5678 estimate D2E/DX2 ! ! D24 D(3,4,6,14) 8.1374 estimate D2E/DX2 ! ! D25 D(9,4,6,13) 7.969 estimate D2E/DX2 ! ! D26 D(9,4,6,14) -171.3258 estimate D2E/DX2 ! ! D27 D(3,4,9,2) -1.0169 estimate D2E/DX2 ! ! D28 D(6,4,9,2) 178.4688 estimate D2E/DX2 ! ! D29 D(3,5,8,1) 0.6939 estimate D2E/DX2 ! ! D30 D(10,5,8,1) -178.9608 estimate D2E/DX2 ! ! D31 D(3,5,10,2) -0.1605 estimate D2E/DX2 ! ! D32 D(8,5,10,2) 179.4578 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.443823 0.000000 3 C 2.158027 2.752715 0.000000 4 C 3.553176 2.386589 1.406422 0.000000 5 C 2.145485 2.350914 1.395713 2.411096 0.000000 6 N 4.300570 3.569430 2.377458 1.308701 3.623854 7 N 1.343394 4.062613 1.338045 2.528185 2.198921 8 N 1.346229 3.642458 2.223812 3.539074 1.341210 9 N 4.453442 1.362244 2.371957 1.360960 2.716167 10 N 3.481676 1.360303 2.395471 2.771689 1.356257 11 H 1.020895 5.453282 3.140253 4.511422 3.129741 12 H 5.405370 1.020049 3.772708 3.301389 3.274648 13 H 5.214064 3.842899 3.219771 1.953087 4.362026 14 H 4.124932 4.329635 2.561683 1.954590 3.934228 15 H 2.071726 4.808643 2.067618 2.903934 3.142403 6 7 8 9 10 6 N 0.000000 7 N 3.040361 0.000000 8 N 4.600631 2.218137 0.000000 9 N 2.310043 3.679094 4.042216 0.000000 10 N 4.079596 3.485295 2.447841 2.357506 0.000000 11 H 5.137694 2.097802 2.099187 5.466010 4.436356 12 H 4.378614 5.080437 4.498964 2.070046 2.068862 13 H 0.935260 3.967529 5.434138 2.485985 4.604498 14 H 0.935293 2.790678 4.690219 3.157201 4.636609 15 H 2.991270 0.970375 3.150875 4.204102 4.383313 11 12 13 14 15 11 H 0.000000 12 H 6.402506 0.000000 13 H 6.064767 4.493011 0.000000 14 H 4.832392 5.202548 1.617237 0.000000 15 H 2.497756 5.826557 3.898710 2.462002 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412599 0.379595 -0.005395 2 6 0 1.557774 -1.616318 -0.010759 3 6 0 -0.255871 0.454453 -0.004818 4 6 0 1.123219 0.730357 -0.001707 5 6 0 -0.673784 -0.877116 0.012100 6 7 0 1.589785 1.952802 0.023661 7 7 0 -1.358500 1.212082 -0.028743 8 7 0 -2.014648 -0.906195 0.021302 9 7 0 1.985087 -0.322837 -0.015094 10 7 0 0.225877 -1.892024 0.010681 11 1 0 -3.387925 0.681148 -0.010982 12 1 0 2.236709 -2.377523 -0.021523 13 1 0 2.506446 2.107008 -0.079604 14 1 0 1.010646 2.675415 0.154810 15 1 0 -1.391515 2.181329 -0.061885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3985592 1.5775708 0.9519014 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 505.5969124043 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -467.264626842 A.U. after 15 cycles Convg = 0.7951D-08 -V/T = 2.0077 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41176 -14.36059 -14.31743 -14.31316 -14.30283 Alpha occ. eigenvalues -- -10.27681 -10.25989 -10.23703 -10.23278 -10.22054 Alpha occ. eigenvalues -- -1.05107 -0.98985 -0.93625 -0.89342 -0.83198 Alpha occ. eigenvalues -- -0.77543 -0.67825 -0.65759 -0.64313 -0.60549 Alpha occ. eigenvalues -- -0.56442 -0.53819 -0.51270 -0.47077 -0.46364 Alpha occ. eigenvalues -- -0.45806 -0.42905 -0.40320 -0.35425 -0.29713 Alpha occ. eigenvalues -- -0.29130 -0.26572 -0.25039 -0.21862 -0.21772 Alpha virt. eigenvalues -- -0.02335 0.00861 0.03608 0.05714 0.11016 Alpha virt. eigenvalues -- 0.13429 0.15292 0.17402 0.17664 0.20176 Alpha virt. eigenvalues -- 0.22886 0.25177 0.27645 0.30660 0.33211 Alpha virt. eigenvalues -- 0.37499 0.38022 0.40207 0.44029 0.45939 Alpha virt. eigenvalues -- 0.50736 0.53516 0.54312 0.56235 0.58534 Alpha virt. eigenvalues -- 0.58930 0.59515 0.60909 0.63769 0.63948 Alpha virt. eigenvalues -- 0.64854 0.67864 0.68582 0.69044 0.70636 Alpha virt. eigenvalues -- 0.73436 0.78407 0.79190 0.83350 0.84036 Alpha virt. eigenvalues -- 0.84346 0.85174 0.86902 0.87505 0.90570 Alpha virt. eigenvalues -- 0.91139 0.92228 0.94123 0.95438 0.97154 Alpha virt. eigenvalues -- 1.00036 1.03121 1.07323 1.13182 1.16345 Alpha virt. eigenvalues -- 1.20920 1.27016 1.27562 1.29031 1.33100 Alpha virt. eigenvalues -- 1.34003 1.38080 1.39698 1.43663 1.44663 Alpha virt. eigenvalues -- 1.47013 1.48302 1.51086 1.53949 1.58126 Alpha virt. eigenvalues -- 1.61549 1.62606 1.65575 1.73285 1.77572 Alpha virt. eigenvalues -- 1.78442 1.83310 1.84478 1.89080 1.95452 Alpha virt. eigenvalues -- 1.98227 2.00725 2.07804 2.09093 2.12695 Alpha virt. eigenvalues -- 2.14302 2.17504 2.18734 2.21272 2.22577 Alpha virt. eigenvalues -- 2.25976 2.30140 2.31738 2.35800 2.39489 Alpha virt. eigenvalues -- 2.44231 2.46824 2.47581 2.51102 2.51808 Alpha virt. eigenvalues -- 2.60315 2.60656 2.66391 2.67035 2.69471 Alpha virt. eigenvalues -- 2.73473 2.74666 2.79377 2.88420 2.93949 Alpha virt. eigenvalues -- 2.97843 3.00797 3.15538 3.34103 3.47922 Alpha virt. eigenvalues -- 3.87566 3.99343 4.05798 4.10356 4.21092 Alpha virt. eigenvalues -- 4.23329 4.29877 4.36125 4.46767 4.70015 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.216528 2 C 0.175455 3 C 0.292824 4 C 0.491830 5 C 0.450644 6 N -0.744246 7 N -0.670661 8 N -0.480067 9 N -0.536932 10 N -0.519452 11 H 0.169219 12 H 0.161672 13 H 0.344766 14 H 0.324701 15 H 0.323718 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.385747 2 C 0.337127 3 C 0.292824 4 C 0.491830 5 C 0.450644 6 N -0.074779 7 N -0.346943 8 N -0.480067 9 N -0.536932 10 N -0.519452 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1152.5107 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 7.5685 Z= -0.0629 Tot= 7.5728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.085059456 RMS 0.022946540 Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02101 0.02204 0.02210 0.02234 0.02254 Eigenvalues --- 0.02312 0.02395 0.02428 0.02451 0.02479 Eigenvalues --- 0.02899 0.02900 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22704 0.23242 0.24743 Eigenvalues --- 0.24995 0.24998 0.25000 0.39871 0.43308 Eigenvalues --- 0.44196 0.44330 0.49727 0.50044 0.50862 Eigenvalues --- 0.52535 0.52719 0.53300 0.53379 0.56477 Eigenvalues --- 0.57207 0.61146 0.61154 0.648331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=4.789D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.912D-01. Angle between NR and scaled steps= 15.28 degrees. Angle between quadratic step and forces= 14.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05512829 RMS(Int)= 0.00081078 Iteration 2 RMS(Cart)= 0.00165825 RMS(Int)= 0.00024221 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00024221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53865 0.03097 0.00000 0.04023 0.04030 2.57894 R2 2.54400 -0.02322 0.00000 -0.03397 -0.03398 2.51002 R3 1.92921 0.05100 0.00000 0.08056 0.08056 2.00977 R4 2.57427 -0.00980 0.00000 -0.01624 -0.01577 2.55850 R5 2.57060 -0.03259 0.00000 -0.04760 -0.04718 2.52342 R6 1.92761 0.05341 0.00000 0.08418 0.08418 2.01180 R7 2.65775 0.00398 0.00000 0.00889 0.00849 2.66624 R8 2.63751 0.01431 0.00000 0.02723 0.02674 2.66425 R9 2.52854 0.03774 0.00000 0.05167 0.05173 2.58027 R10 2.47309 0.06323 0.00000 0.07532 0.07532 2.54841 R11 2.57184 -0.03104 0.00000 -0.04351 -0.04342 2.52842 R12 2.53452 0.03253 0.00000 0.04164 0.04156 2.57608 R13 2.56295 -0.01980 0.00000 -0.02699 -0.02705 2.53590 R14 1.76738 0.08506 0.00000 0.10596 0.10596 1.87335 R15 1.76745 0.08153 0.00000 0.10157 0.10157 1.86902 R16 1.83374 0.04048 0.00000 0.05589 0.05589 1.88963 A1 1.93935 0.01274 0.00000 0.02678 0.02669 1.96604 A2 2.17304 -0.00807 0.00000 -0.01823 -0.01819 2.15485 A3 2.17079 -0.00467 0.00000 -0.00855 -0.00851 2.16229 A4 2.09397 0.04798 0.00000 0.10858 0.10931 2.20328 A5 2.09411 -0.02454 0.00000 -0.05586 -0.05622 2.03789 A6 2.09510 -0.02344 0.00000 -0.05273 -0.05309 2.04200 A7 2.07229 0.00354 0.00000 0.01195 0.01106 2.08335 A8 2.34201 0.01175 0.00000 0.01793 0.01845 2.36047 A9 1.86886 -0.01529 0.00000 -0.02988 -0.02951 1.83935 A10 2.13278 0.01479 0.00000 0.03163 0.03183 2.16462 A11 2.05911 -0.00691 0.00000 -0.01187 -0.01228 2.04683 A12 2.09125 -0.00787 0.00000 -0.01974 -0.01954 2.07172 A13 1.89665 0.01072 0.00000 0.02498 0.02503 1.92168 A14 2.11214 0.00466 0.00000 0.01379 0.01332 2.12546 A15 2.27438 -0.01538 0.00000 -0.03877 -0.03836 2.23601 A16 2.09589 -0.00334 0.00000 -0.00951 -0.00952 2.08637 A17 2.09861 0.00583 0.00000 0.01658 0.01657 2.11519 A18 2.08862 -0.00250 0.00000 -0.00714 -0.00714 2.08148 A19 1.87068 -0.00441 0.00000 -0.00597 -0.00598 1.86470 A20 2.20541 -0.00045 0.00000 -0.00457 -0.00457 2.20084 A21 2.20708 0.00486 0.00000 0.01053 0.01053 2.21761 A22 1.84906 -0.00374 0.00000 -0.01585 -0.01619 1.83287 A23 2.13663 -0.01755 0.00000 -0.04590 -0.04526 2.09137 A24 2.09190 -0.03172 0.00000 -0.07656 -0.07616 2.01574 D1 -0.00955 0.00039 0.00000 0.00190 0.00193 -0.00762 D2 3.12652 -0.00014 0.00000 -0.00038 -0.00034 3.12617 D3 3.13609 0.00035 0.00000 0.00153 0.00154 3.13763 D4 -0.01103 -0.00018 0.00000 -0.00075 -0.00073 -0.01177 D5 -0.00183 0.00003 0.00000 -0.00012 -0.00013 -0.00196 D6 3.13573 0.00006 0.00000 0.00022 0.00024 3.13596 D7 -0.00269 -0.00051 0.00000 -0.00219 -0.00225 -0.00494 D8 3.14125 -0.00014 0.00000 -0.00069 -0.00069 3.14055 D9 0.01326 0.00038 0.00000 0.00151 0.00158 0.01484 D10 -3.13067 0.00002 0.00000 0.00001 0.00001 -3.13066 D11 -3.10504 -0.00039 0.00000 -0.00182 -0.00188 -3.10692 D12 0.02735 0.00002 0.00000 0.00004 0.00001 0.02736 D13 0.04430 -0.00071 0.00000 -0.00347 -0.00350 0.04080 D14 -3.10649 -0.00031 0.00000 -0.00161 -0.00161 -3.10810 D15 3.12928 0.00032 0.00000 0.00145 0.00151 3.13079 D16 -0.01768 -0.00007 0.00000 -0.00040 -0.00041 -0.01809 D17 -0.01813 0.00066 0.00000 0.00284 0.00285 -0.01528 D18 3.11810 0.00027 0.00000 0.00099 0.00093 3.11903 D19 -3.13216 -0.00040 0.00000 -0.00152 -0.00154 -3.13370 D20 0.01497 0.00014 0.00000 0.00083 0.00083 0.01579 D21 0.01654 -0.00075 0.00000 -0.00314 -0.00310 0.01344 D22 -3.11952 -0.00020 0.00000 -0.00079 -0.00074 -3.12026 D23 -3.01188 -0.00175 0.00000 -0.00791 -0.00791 -3.01978 D24 0.14202 -0.00037 0.00000 -0.00164 -0.00164 0.14039 D25 0.13908 -0.00217 0.00000 -0.00986 -0.00986 0.12922 D26 -2.99020 -0.00079 0.00000 -0.00359 -0.00359 -2.99379 D27 -0.01775 0.00021 0.00000 0.00119 0.00112 -0.01662 D28 3.11487 0.00073 0.00000 0.00329 0.00319 3.11806 D29 0.01211 -0.00025 0.00000 -0.00140 -0.00144 0.01067 D30 -3.12346 0.00010 0.00000 0.00044 0.00040 -3.12305 D31 -0.00280 0.00009 0.00000 0.00011 0.00018 -0.00262 D32 3.13213 -0.00029 0.00000 -0.00191 -0.00185 3.13028 Item Value Threshold Converged? Maximum Force 0.085059 0.002500 NO RMS Force 0.022947 0.001667 NO Maximum Displacement 0.236096 0.010000 NO RMS Displacement 0.055909 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.350219 0.000000 3 C 2.192366 2.659206 0.000000 4 C 3.594510 2.329210 1.410913 0.000000 5 C 2.135600 2.264167 1.409860 2.435038 0.000000 6 N 4.409637 3.553449 2.436908 1.348559 3.696704 7 N 1.364718 3.988224 1.365419 2.567318 2.207638 8 N 1.328246 3.577087 2.273161 3.592399 1.363202 9 N 4.454755 1.353899 2.347561 1.337981 2.715948 10 N 3.449411 1.335338 2.404442 2.810018 1.341940 11 H 1.063524 5.402710 3.212646 4.591472 3.163997 12 H 5.350294 1.064598 3.723562 3.271302 3.225935 13 H 5.369511 3.851220 3.318641 2.029681 4.463989 14 H 4.281016 4.362746 2.673522 2.044099 4.061368 15 H 2.114335 4.776312 2.123658 2.976411 3.184178 6 7 8 9 10 6 N 0.000000 7 N 3.139265 0.000000 8 N 4.709631 2.241113 0.000000 9 N 2.311237 3.685889 4.065049 0.000000 10 N 4.157237 3.490299 2.432564 2.398680 0.000000 11 H 5.282119 2.143405 2.114395 5.508951 4.443169 12 H 4.375570 5.050520 4.463895 2.065064 2.051146 13 H 0.991333 4.119451 5.578618 2.502680 4.701266 14 H 0.989042 2.926891 4.849596 3.213103 4.768078 15 H 3.115912 0.999951 3.195901 4.247820 4.427450 11 12 13 14 15 11 H 0.000000 12 H 6.389087 0.000000 13 H 6.261184 4.489826 0.000000 14 H 5.012590 5.256521 1.708623 0.000000 15 H 2.541565 5.838659 4.086055 2.602775 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386655 -0.537420 -0.005511 2 6 0 -1.350229 1.689705 -0.010666 3 6 0 0.195197 -0.474318 -0.004572 4 6 0 -1.206527 -0.635050 -0.001585 5 6 0 0.742183 0.824996 0.012601 6 7 0 -1.828822 -1.831217 0.021809 7 7 0 1.267946 -1.318753 -0.027103 8 7 0 2.103819 0.760107 0.020252 9 7 0 -1.951173 0.476490 -0.014780 10 7 0 -0.034912 1.919036 0.011171 11 1 0 3.375526 -0.928789 -0.012260 12 1 0 -1.989133 2.541190 -0.022659 13 1 0 -2.813832 -1.871842 -0.082328 14 1 0 -1.321984 -2.669736 0.156731 15 1 0 1.247740 -2.317941 -0.060523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3961412 1.5488443 0.9409866 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 502.6077360490 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -467.299548755 A.U. after 16 cycles Convg = 0.6889D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016710232 RMS 0.006165840 Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.46D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02098 0.02204 0.02210 0.02233 0.02252 Eigenvalues --- 0.02312 0.02396 0.02428 0.02450 0.02479 Eigenvalues --- 0.02899 0.02901 0.15929 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.22658 0.24128 0.24798 Eigenvalues --- 0.24884 0.24998 0.26104 0.39893 0.42990 Eigenvalues --- 0.44146 0.44334 0.49409 0.49910 0.50821 Eigenvalues --- 0.51693 0.52827 0.53188 0.54382 0.55581 Eigenvalues --- 0.56799 0.61147 0.63588 0.642931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.34770 -0.34770 Cosine: 0.985 > 0.970 Length: 1.016 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.02845776 RMS(Int)= 0.00072163 Iteration 2 RMS(Cart)= 0.00072060 RMS(Int)= 0.00016205 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00016205 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57894 0.00737 0.01401 -0.00128 0.01280 2.59175 R2 2.51002 -0.01248 -0.01182 -0.01761 -0.02941 2.48061 R3 2.00977 0.01362 0.02801 0.00312 0.03113 2.04090 R4 2.55850 -0.00400 -0.00548 -0.00454 -0.00977 2.54873 R5 2.52342 -0.00916 -0.01640 -0.00309 -0.01926 2.50416 R6 2.01180 0.01597 0.02927 0.00847 0.03774 2.04954 R7 2.66624 -0.00282 0.00295 -0.01128 -0.00855 2.65769 R8 2.66425 0.00075 0.00930 -0.00613 0.00286 2.66711 R9 2.58027 0.01554 0.01799 0.01545 0.03347 2.61374 R10 2.54841 0.01671 0.02619 0.00244 0.02863 2.57704 R11 2.52842 -0.00346 -0.01510 0.01039 -0.00467 2.52374 R12 2.57608 0.01351 0.01445 0.01290 0.02729 2.60337 R13 2.53590 0.00115 -0.00941 0.01542 0.00597 2.54187 R14 1.87335 0.01633 0.03684 -0.01011 0.02674 1.90009 R15 1.86902 0.01622 0.03532 -0.00843 0.02688 1.89590 R16 1.88963 0.00889 0.01943 -0.00273 0.01670 1.90634 A1 1.96604 0.00554 0.00928 0.01104 0.02029 1.98633 A2 2.15485 -0.00555 -0.00632 -0.02533 -0.03164 2.12321 A3 2.16229 0.00001 -0.00296 0.01430 0.01135 2.17364 A4 2.20328 0.01331 0.03801 0.00737 0.04575 2.24903 A5 2.03789 -0.00808 -0.01955 -0.01458 -0.03432 2.00357 A6 2.04200 -0.00522 -0.01846 0.00719 -0.01146 2.03055 A7 2.08335 -0.00211 0.00385 -0.01669 -0.01330 2.07005 A8 2.36047 0.00551 0.00642 0.01056 0.01728 2.37775 A9 1.83935 -0.00339 -0.01026 0.00617 -0.00398 1.83538 A10 2.16462 0.00199 0.01107 -0.00919 0.00194 2.16656 A11 2.04683 0.00072 -0.00427 0.01346 0.00891 2.05574 A12 2.07172 -0.00271 -0.00679 -0.00416 -0.01088 2.06084 A13 1.92168 0.00104 0.00870 -0.00714 0.00148 1.92316 A14 2.12546 0.00453 0.00463 0.01885 0.02327 2.14873 A15 2.23601 -0.00557 -0.01334 -0.01178 -0.02487 2.21114 A16 2.08637 -0.00333 -0.00331 -0.02120 -0.02475 2.06162 A17 2.11519 0.00421 0.00576 0.02298 0.02849 2.14368 A18 2.08148 -0.00089 -0.00248 -0.00241 -0.00514 2.07634 A19 1.86470 -0.00322 -0.00208 -0.01172 -0.01384 1.85087 A20 2.20084 -0.00008 -0.00159 -0.00281 -0.00443 2.19641 A21 2.21761 0.00330 0.00366 0.01442 0.01804 2.23565 A22 1.83287 0.00005 -0.00563 0.00199 -0.00386 1.82901 A23 2.09137 -0.00541 -0.01574 -0.00717 -0.02258 2.06879 A24 2.01574 -0.01103 -0.02648 -0.01573 -0.04199 1.97375 D1 -0.00762 0.00035 0.00067 0.01398 0.01471 0.00710 D2 3.12617 -0.00003 -0.00012 -0.00038 -0.00026 3.12592 D3 3.13763 0.00026 0.00053 0.00978 0.01028 -3.13528 D4 -0.01177 -0.00012 -0.00026 -0.00457 -0.00469 -0.01646 D5 -0.00196 -0.00002 -0.00005 -0.00135 -0.00153 -0.00349 D6 3.13596 0.00006 0.00008 0.00277 0.00295 3.13891 D7 -0.00494 -0.00032 -0.00078 -0.00894 -0.00979 -0.01473 D8 3.14055 -0.00012 -0.00024 -0.00402 -0.00428 3.13628 D9 0.01484 0.00018 0.00055 0.00400 0.00465 0.01949 D10 -3.13066 -0.00003 0.00000 -0.00097 -0.00098 -3.13164 D11 -3.10692 -0.00051 -0.00065 -0.02456 -0.02539 -3.13231 D12 0.02736 -0.00009 0.00000 -0.00636 -0.00643 0.02093 D13 0.04080 -0.00077 -0.00122 -0.03613 -0.03742 0.00339 D14 -3.10810 -0.00034 -0.00056 -0.01793 -0.01846 -3.12656 D15 3.13079 0.00030 0.00053 0.01141 0.01221 -3.14018 D16 -0.01809 0.00001 -0.00014 0.00204 0.00189 -0.01620 D17 -0.01528 0.00052 0.00099 0.01990 0.02091 0.00563 D18 3.11903 0.00023 0.00032 0.01053 0.01059 3.12962 D19 -3.13370 -0.00029 -0.00053 -0.00938 -0.00985 3.13963 D20 0.01579 0.00012 0.00029 0.00526 0.00571 0.02150 D21 0.01344 -0.00052 -0.00108 -0.01978 -0.02075 -0.00732 D22 -3.12026 -0.00011 -0.00026 -0.00514 -0.00520 -3.12545 D23 -3.01978 -0.00154 -0.00275 -0.04941 -0.05220 -3.07198 D24 0.14039 -0.00033 -0.00057 -0.00978 -0.01040 0.12999 D25 0.12922 -0.00199 -0.00343 -0.06791 -0.07129 0.05793 D26 -2.99379 -0.00078 -0.00125 -0.02828 -0.02949 -3.02328 D27 -0.01662 0.00014 0.00039 0.00918 0.00945 -0.00717 D28 3.11806 0.00057 0.00111 0.02635 0.02729 -3.13784 D29 0.01067 -0.00025 -0.00050 -0.01156 -0.01215 -0.00147 D30 -3.12305 0.00001 0.00014 -0.00160 -0.00163 -3.12468 D31 -0.00262 0.00004 0.00006 -0.00051 -0.00036 -0.00298 D32 3.13028 -0.00027 -0.00064 -0.01164 -0.01227 3.11801 Item Value Threshold Converged? Maximum Force 0.016710 0.002500 NO RMS Force 0.006166 0.001667 NO Maximum Displacement 0.110550 0.010000 NO RMS Displacement 0.028537 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.314864 0.000000 3 C 2.200629 2.636024 0.000000 4 C 3.600668 2.307255 1.406388 0.000000 5 C 2.131806 2.227831 1.411374 2.422924 0.000000 6 N 4.440394 3.546256 2.447458 1.363710 3.703251 7 N 1.371494 3.978533 1.383131 2.588548 2.219461 8 N 1.312683 3.552949 2.287344 3.597749 1.377642 9 N 4.455359 1.348730 2.347896 1.335508 2.705397 10 N 3.441582 1.325145 2.423942 2.821668 1.345102 11 H 1.079998 5.385513 3.231265 4.608825 3.181092 12 H 5.336429 1.084568 3.719865 3.258434 3.213697 13 H 5.407797 3.827260 3.331862 2.040421 4.462926 14 H 4.351889 4.382711 2.718805 2.085547 4.107144 15 H 2.125806 4.789212 2.156929 3.026517 3.207412 6 7 8 9 10 6 N 0.000000 7 N 3.175156 0.000000 8 N 4.734752 2.248923 0.000000 9 N 2.314663 3.706682 4.070077 0.000000 10 N 4.183823 3.514118 2.433416 2.412013 0.000000 11 H 5.319789 2.145206 2.120651 5.524153 4.454212 12 H 4.369102 5.061509 4.461622 2.054831 2.051278 13 H 1.005482 4.169625 5.602114 2.484096 4.710457 14 H 1.003268 2.992085 4.914099 3.241007 4.830245 15 H 3.181612 1.008790 3.207130 4.294846 4.467790 11 12 13 14 15 11 H 0.000000 12 H 6.394130 0.000000 13 H 6.311359 4.453606 0.000000 14 H 5.084308 5.278541 1.730491 0.000000 15 H 2.531041 5.871006 4.175465 2.688851 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382158 -0.550090 -0.008868 2 6 0 -1.304778 1.691461 -0.009860 3 6 0 0.182514 -0.484885 0.000237 4 6 0 -1.217920 -0.614120 0.003458 5 6 0 0.741554 0.810988 0.013040 6 7 0 -1.876191 -1.808433 0.002615 7 7 0 1.265057 -1.345753 -0.007494 8 7 0 2.117106 0.735471 0.005763 9 7 0 -1.946431 0.505147 -0.006156 10 7 0 -0.001802 1.932019 0.009972 11 1 0 3.377076 -0.970095 -0.020321 12 1 0 -1.954346 2.559895 -0.022940 13 1 0 -2.879859 -1.796354 -0.056537 14 1 0 -1.406301 -2.688464 0.108894 15 1 0 1.258080 -2.354266 -0.030043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3925129 1.5399463 0.9369902 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.5363379777 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -467.303518227 A.U. after 13 cycles Convg = 0.4009D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004152909 RMS 0.001128376 Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 1.83D-01 DXMaxT set to 5.50D-01 Eigenvalues --- 0.02086 0.02204 0.02213 0.02235 0.02253 Eigenvalues --- 0.02326 0.02396 0.02427 0.02456 0.02480 Eigenvalues --- 0.02782 0.02909 0.15519 0.15994 0.16000 Eigenvalues --- 0.16004 0.16017 0.22559 0.24236 0.24544 Eigenvalues --- 0.24877 0.25269 0.26074 0.40003 0.41145 Eigenvalues --- 0.43521 0.44282 0.49049 0.49966 0.50936 Eigenvalues --- 0.51021 0.53017 0.53120 0.54320 0.55413 Eigenvalues --- 0.56782 0.61161 0.63920 0.647101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.08705 -0.06132 -0.02574 Cosine: 0.977 > 0.840 Length: 0.969 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01304304 RMS(Int)= 0.00026324 Iteration 2 RMS(Cart)= 0.00024898 RMS(Int)= 0.00006724 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006724 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59175 0.00197 0.00215 0.00247 0.00463 2.59638 R2 2.48061 -0.00225 -0.00343 -0.00296 -0.00638 2.47423 R3 2.04090 0.00195 0.00478 0.00185 0.00663 2.04753 R4 2.54873 0.00023 -0.00126 0.00137 0.00015 2.54888 R5 2.50416 0.00235 -0.00289 0.00666 0.00380 2.50796 R6 2.04954 0.00261 0.00545 0.00320 0.00865 2.05819 R7 2.65769 0.00055 -0.00053 0.00100 0.00045 2.65814 R8 2.66711 -0.00163 0.00094 -0.00484 -0.00394 2.66317 R9 2.61374 0.00275 0.00425 0.00322 0.00746 2.62120 R10 2.57704 0.00182 0.00443 0.00062 0.00505 2.58209 R11 2.52374 0.00179 -0.00152 0.00495 0.00343 2.52717 R12 2.60337 0.00415 0.00345 0.00621 0.00966 2.61302 R13 2.54187 0.00124 -0.00018 0.00302 0.00284 2.54472 R14 1.90009 0.00290 0.00505 0.00193 0.00699 1.90708 R15 1.89590 0.00204 0.00495 0.00052 0.00547 1.90137 R16 1.90634 0.00014 0.00289 -0.00152 0.00137 1.90771 A1 1.98633 0.00058 0.00245 0.00100 0.00343 1.98977 A2 2.12321 -0.00127 -0.00322 -0.00640 -0.00962 2.11359 A3 2.17364 0.00068 0.00077 0.00541 0.00618 2.17982 A4 2.24903 -0.00021 0.00680 -0.00539 0.00141 2.25044 A5 2.00357 -0.00004 -0.00443 0.00204 -0.00244 2.00114 A6 2.03055 0.00026 -0.00236 0.00346 0.00105 2.03160 A7 2.07005 0.00017 -0.00087 -0.00043 -0.00137 2.06868 A8 2.37775 0.00073 0.00198 0.00257 0.00459 2.38234 A9 1.83538 -0.00089 -0.00111 -0.00210 -0.00321 1.83217 A10 2.16656 0.00111 0.00099 0.00369 0.00470 2.17125 A11 2.05574 0.00074 0.00046 0.00320 0.00360 2.05934 A12 2.06084 -0.00185 -0.00145 -0.00684 -0.00827 2.05256 A13 1.92316 0.00096 0.00077 0.00338 0.00410 1.92726 A14 2.14873 0.00023 0.00237 -0.00043 0.00186 2.15060 A15 2.21114 -0.00118 -0.00315 -0.00266 -0.00582 2.20532 A16 2.06162 -0.00073 -0.00240 -0.00455 -0.00726 2.05436 A17 2.14368 0.00066 0.00291 0.00249 0.00509 2.14877 A18 2.07634 0.00001 -0.00063 -0.00006 -0.00100 2.07534 A19 1.85087 0.00002 -0.00136 0.00059 -0.00080 1.85007 A20 2.19641 -0.00024 -0.00050 -0.00120 -0.00169 2.19472 A21 2.23565 0.00022 0.00184 0.00074 0.00258 2.23824 A22 1.82901 -0.00066 -0.00075 -0.00275 -0.00352 1.82549 A23 2.06879 -0.00091 -0.00313 -0.00075 -0.00387 2.06492 A24 1.97375 -0.00001 -0.00562 0.00421 -0.00138 1.97236 D1 0.00710 -0.00025 0.00133 -0.01209 -0.01077 -0.00367 D2 3.12592 -0.00014 -0.00003 -0.00611 -0.00613 3.11979 D3 -3.13528 -0.00012 0.00093 -0.00625 -0.00534 -3.14062 D4 -0.01646 -0.00001 -0.00043 -0.00027 -0.00070 -0.01716 D5 -0.00349 0.00007 -0.00014 0.00304 0.00291 -0.00058 D6 3.13891 -0.00006 0.00026 -0.00298 -0.00274 3.13617 D7 -0.01473 0.00028 -0.00091 0.01444 0.01353 -0.00120 D8 3.13628 -0.00002 -0.00039 -0.00073 -0.00111 3.13517 D9 0.01949 -0.00033 0.00045 -0.01693 -0.01650 0.00299 D10 -3.13164 -0.00003 -0.00009 -0.00158 -0.00165 -3.13330 D11 -3.13231 -0.00015 -0.00226 -0.00678 -0.00906 -3.14137 D12 0.02093 -0.00024 -0.00056 -0.01188 -0.01246 0.00846 D13 0.00339 0.00002 -0.00335 0.00227 -0.00110 0.00229 D14 -3.12656 -0.00006 -0.00165 -0.00283 -0.00450 -3.13106 D15 -3.14018 -0.00015 0.00110 -0.00785 -0.00676 3.13624 D16 -0.01620 0.00018 0.00015 0.00913 0.00928 -0.00691 D17 0.00563 -0.00028 0.00189 -0.01434 -0.01246 -0.00683 D18 3.12962 0.00005 0.00095 0.00263 0.00359 3.13321 D19 3.13963 0.00015 -0.00090 0.00709 0.00620 -3.13735 D20 0.02150 0.00004 0.00052 0.00096 0.00148 0.02298 D21 -0.00732 0.00031 -0.00189 0.01532 0.01344 0.00612 D22 -3.12545 0.00020 -0.00047 0.00919 0.00872 -3.11673 D23 -3.07198 -0.00133 -0.00475 -0.04710 -0.05184 -3.12382 D24 0.12999 -0.00016 -0.00095 -0.00582 -0.00679 0.12320 D25 0.05793 -0.00123 -0.00646 -0.04193 -0.04837 0.00957 D26 -3.02328 -0.00006 -0.00266 -0.00065 -0.00332 -3.02660 D27 -0.00717 0.00005 0.00085 0.00156 0.00241 -0.00476 D28 -3.13784 -0.00005 0.00246 -0.00328 -0.00085 -3.13869 D29 -0.00147 0.00013 -0.00109 0.00721 0.00613 0.00465 D30 -3.12468 -0.00024 -0.00013 -0.01055 -0.01064 -3.13532 D31 -0.00298 0.00009 -0.00003 0.00430 0.00427 0.00129 D32 3.11801 0.00051 -0.00112 0.02424 0.02306 3.14107 Item Value Threshold Converged? Maximum Force 0.004153 0.002500 NO RMS Force 0.001128 0.001667 YES Maximum Displacement 0.058042 0.010000 NO RMS Displacement 0.013017 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.317333 0.000000 3 C 2.205081 2.637771 0.000000 4 C 3.605820 2.306221 1.406626 0.000000 5 C 2.130387 2.229741 1.409290 2.420350 0.000000 6 N 4.454381 3.544669 2.453063 1.366382 3.705135 7 N 1.373943 3.983400 1.387079 2.594812 2.218185 8 N 1.309304 3.558435 2.293068 3.602958 1.382752 9 N 4.462478 1.348808 2.352189 1.337322 2.707941 10 N 3.440108 1.327154 2.424631 2.820923 1.346605 11 H 1.083506 5.392446 3.236713 4.614879 3.185264 12 H 5.342884 1.089146 3.726176 3.261551 3.220489 13 H 5.423266 3.816412 3.337300 2.041489 4.461593 14 H 4.375888 4.388175 2.732137 2.093219 4.117964 15 H 2.127791 4.797003 2.162543 3.037378 3.207225 6 7 8 9 10 6 N 0.000000 7 N 3.189447 0.000000 8 N 4.746109 2.250702 0.000000 9 N 2.312741 3.715537 4.078602 0.000000 10 N 4.185428 3.515804 2.435766 2.414706 0.000000 11 H 5.333499 2.144668 2.123999 5.533758 4.458632 12 H 4.369422 5.070920 4.470821 2.056997 2.057444 13 H 1.009181 4.187336 5.611883 2.472511 4.705179 14 H 1.006164 3.014628 4.934963 3.244816 4.840425 15 H 3.202551 1.009516 3.208297 4.307560 4.471359 11 12 13 14 15 11 H 0.000000 12 H 6.405492 0.000000 13 H 6.328351 4.441660 0.000000 14 H 5.106405 5.285551 1.735661 0.000000 15 H 2.525763 5.883486 4.203342 2.717452 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386601 -0.547696 -0.000493 2 6 0 -1.304536 1.691694 -0.002400 3 6 0 0.182354 -0.487065 -0.001113 4 6 0 -1.218628 -0.612925 0.000980 5 6 0 0.741903 0.806372 0.003602 6 7 0 -1.886699 -1.804842 -0.002821 7 7 0 1.269859 -1.348030 -0.008994 8 7 0 2.122792 0.734730 0.007603 9 7 0 -1.949436 0.507048 -0.002628 10 7 0 0.000900 1.930765 0.002240 11 1 0 3.381963 -0.975738 -0.005061 12 1 0 -1.956618 2.564012 -0.011808 13 1 0 -2.895408 -1.777301 -0.016692 14 1 0 -1.425712 -2.693701 0.096105 15 1 0 1.267699 -2.357239 -0.033795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3954685 1.5320110 0.9344576 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 500.9703504333 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -467.303767616 A.U. after 11 cycles Convg = 0.8932D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000985843 RMS 0.000334975 Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 9.08D-02 DXMaxT set to 5.50D-01 Eigenvalues --- 0.01719 0.02146 0.02227 0.02234 0.02241 Eigenvalues --- 0.02277 0.02384 0.02403 0.02428 0.02481 Eigenvalues --- 0.02748 0.03009 0.15433 0.15996 0.16002 Eigenvalues --- 0.16013 0.16104 0.22372 0.24444 0.24566 Eigenvalues --- 0.25123 0.25741 0.26135 0.39757 0.43122 Eigenvalues --- 0.44274 0.45089 0.49401 0.50247 0.50741 Eigenvalues --- 0.52019 0.52982 0.53646 0.53966 0.55109 Eigenvalues --- 0.56840 0.61153 0.63715 0.656011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.06718 0.04858 -0.14361 0.02785 Cosine: 0.883 > 0.500 Length: 1.040 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00891516 RMS(Int)= 0.00025027 Iteration 2 RMS(Cart)= 0.00022608 RMS(Int)= 0.00011330 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011330 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59638 0.00007 0.00067 0.00122 0.00190 2.59827 R2 2.47423 0.00039 -0.00289 0.00123 -0.00165 2.47258 R3 2.04753 -0.00038 0.00181 0.00003 0.00184 2.04937 R4 2.54888 -0.00004 -0.00068 0.00060 -0.00009 2.54879 R5 2.50796 0.00027 -0.00066 0.00209 0.00142 2.50938 R6 2.05819 -0.00054 0.00260 -0.00040 0.00221 2.06039 R7 2.65814 -0.00047 -0.00120 0.00011 -0.00108 2.65706 R8 2.66317 -0.00049 -0.00068 -0.00174 -0.00242 2.66075 R9 2.62120 0.00020 0.00294 0.00025 0.00319 2.62439 R10 2.58209 -0.00073 0.00156 -0.00060 0.00096 2.58304 R11 2.52717 0.00061 0.00090 0.00127 0.00216 2.52933 R12 2.61302 0.00078 0.00265 0.00225 0.00490 2.61793 R13 2.54472 -0.00049 0.00164 -0.00174 -0.00010 2.54462 R14 1.90708 -0.00040 0.00061 0.00152 0.00213 1.90921 R15 1.90137 -0.00059 0.00065 0.00067 0.00132 1.90269 R16 1.90771 -0.00058 0.00047 -0.00080 -0.00033 1.90738 A1 1.98977 0.00008 0.00184 0.00017 0.00200 1.99177 A2 2.11359 -0.00028 -0.00380 -0.00155 -0.00536 2.10823 A3 2.17982 0.00021 0.00197 0.00141 0.00337 2.18319 A4 2.25044 -0.00036 0.00235 -0.00215 0.00014 2.25058 A5 2.00114 0.00040 -0.00257 0.00324 0.00062 2.00176 A6 2.03160 -0.00004 0.00022 -0.00101 -0.00083 2.03077 A7 2.06868 -0.00007 -0.00194 0.00090 -0.00103 2.06765 A8 2.38234 -0.00047 0.00179 -0.00163 0.00016 2.38250 A9 1.83217 0.00054 0.00015 0.00074 0.00086 1.83303 A10 2.17125 0.00019 -0.00035 0.00281 0.00246 2.17371 A11 2.05934 -0.00010 0.00162 -0.00084 0.00078 2.06012 A12 2.05256 -0.00009 -0.00127 -0.00196 -0.00324 2.04932 A13 1.92726 -0.00028 -0.00025 0.00058 0.00031 1.92758 A14 2.15060 0.00048 0.00245 0.00011 0.00257 2.15317 A15 2.20532 -0.00020 -0.00220 -0.00069 -0.00289 2.20243 A16 2.05436 -0.00028 -0.00309 -0.00239 -0.00602 2.04834 A17 2.14877 0.00003 0.00318 -0.00190 0.00074 2.14951 A18 2.07534 0.00015 -0.00046 -0.00003 -0.00105 2.07429 A19 1.85007 -0.00026 -0.00149 -0.00033 -0.00183 1.84824 A20 2.19472 0.00013 -0.00050 0.00048 -0.00003 2.19469 A21 2.23824 0.00013 0.00197 -0.00025 0.00171 2.23994 A22 1.82549 -0.00007 -0.00023 -0.00110 -0.00133 1.82416 A23 2.06492 0.00009 -0.00161 0.00073 -0.00090 2.06402 A24 1.97236 -0.00004 -0.00283 0.00125 -0.00159 1.97078 D1 -0.00367 0.00028 0.00093 0.00803 0.00895 0.00528 D2 3.11979 0.00009 -0.00043 0.00231 0.00190 3.12168 D3 -3.14062 0.00008 0.00079 0.00123 0.00202 -3.13860 D4 -0.01716 -0.00011 -0.00057 -0.00449 -0.00503 -0.02220 D5 -0.00058 -0.00011 0.00002 -0.00375 -0.00374 -0.00432 D6 3.13617 0.00010 0.00015 0.00334 0.00351 3.13967 D7 -0.00120 -0.00026 -0.00016 -0.00786 -0.00800 -0.00920 D8 3.13517 0.00025 -0.00055 0.01192 0.01139 -3.13663 D9 0.00299 0.00025 -0.00061 0.00723 0.00661 0.00960 D10 -3.13330 -0.00027 -0.00023 -0.01285 -0.01306 3.13683 D11 -3.14137 0.00002 -0.00350 0.00116 -0.00235 3.13947 D12 0.00846 0.00005 -0.00158 -0.00022 -0.00180 0.00666 D13 0.00229 -0.00018 -0.00431 -0.00496 -0.00927 -0.00698 D14 -3.13106 -0.00015 -0.00239 -0.00633 -0.00873 -3.13979 D15 3.13624 0.00012 0.00092 0.00233 0.00325 3.13949 D16 -0.00691 -0.00005 0.00085 -0.00010 0.00075 -0.00616 D17 -0.00683 0.00026 0.00150 0.00669 0.00819 0.00136 D18 3.13321 0.00009 0.00144 0.00426 0.00569 3.13890 D19 -3.13735 -0.00013 -0.00068 -0.00288 -0.00355 -3.14090 D20 0.02298 0.00007 0.00074 0.00301 0.00377 0.02676 D21 0.00612 -0.00031 -0.00141 -0.00845 -0.00985 -0.00373 D22 -3.11673 -0.00011 0.00001 -0.00255 -0.00253 -3.11926 D23 -3.12382 -0.00096 -0.00930 -0.04158 -0.05086 3.10851 D24 0.12320 0.00021 -0.00161 0.00665 0.00498 0.12818 D25 0.00957 -0.00099 -0.01123 -0.04021 -0.05138 -0.04182 D26 -3.02660 0.00018 -0.00354 0.00802 0.00446 -3.02215 D27 -0.00476 0.00008 0.00122 0.00363 0.00488 0.00012 D28 -3.13869 0.00011 0.00301 0.00233 0.00536 -3.13333 D29 0.00465 -0.00010 -0.00095 -0.00200 -0.00296 0.00169 D30 -3.13532 0.00008 -0.00091 0.00052 -0.00038 -3.13570 D31 0.00129 -0.00009 0.00024 -0.00295 -0.00272 -0.00143 D32 3.14107 -0.00029 0.00018 -0.00578 -0.00562 3.13545 Item Value Threshold Converged? Maximum Force 0.000986 0.002500 YES RMS Force 0.000335 0.001667 YES Maximum Displacement 0.050248 0.010000 NO RMS Displacement 0.008910 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.317728 0.000000 3 C 2.205707 2.638480 0.000000 4 C 3.605968 2.306540 1.406056 0.000000 5 C 2.130700 2.229152 1.408011 2.418020 0.000000 6 N 4.457742 3.544025 2.454591 1.366888 3.704376 7 N 1.374946 3.985780 1.388766 2.595930 2.219230 8 N 1.308431 3.559797 2.294384 3.603625 1.385347 9 N 4.463674 1.348760 2.353215 1.338466 2.706914 10 N 3.439567 1.327907 2.425135 2.821049 1.346552 11 H 1.084479 5.394271 3.237105 4.614582 3.187547 12 H 5.343998 1.090314 3.728100 3.263520 3.220927 13 H 5.425297 3.809175 3.336583 2.039237 4.456814 14 H 4.382759 4.389465 2.736059 2.094671 4.120104 15 H 2.128554 4.800151 2.164830 3.040109 3.208193 6 7 8 9 10 6 N 0.000000 7 N 3.193183 0.000000 8 N 4.748966 2.252287 0.000000 9 N 2.311876 3.718278 4.080406 0.000000 10 N 4.185892 3.517644 2.436257 2.415422 0.000000 11 H 5.335734 2.143187 2.125889 5.535363 4.460262 12 H 4.369883 5.074454 4.472603 2.058296 2.058537 13 H 1.010308 4.190910 5.611685 2.465145 4.700012 14 H 1.006862 3.020656 4.941008 3.245235 4.843278 15 H 3.208761 1.009342 3.209328 4.311592 4.473537 11 12 13 14 15 11 H 0.000000 12 H 6.408262 0.000000 13 H 6.330196 4.434714 0.000000 14 H 5.111482 5.287415 1.736695 0.000000 15 H 2.522362 5.887994 4.211465 2.725861 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387788 -0.545461 -0.002423 2 6 0 -1.305530 1.691091 -0.004517 3 6 0 0.182843 -0.487512 -0.002166 4 6 0 -1.217532 -0.613767 -0.001510 5 6 0 0.740139 0.805497 0.004253 6 7 0 -1.888402 -1.804670 -0.009661 7 7 0 1.272097 -1.349021 -0.003193 8 7 0 2.123743 0.736027 0.005287 9 7 0 -1.950188 0.506369 -0.002659 10 7 0 0.000542 1.930753 0.004081 11 1 0 3.382735 -0.976929 -0.005763 12 1 0 -1.957959 2.564649 -0.000458 13 1 0 -2.897612 -1.769316 0.021440 14 1 0 -1.430184 -2.695567 0.090891 15 1 0 1.272230 -2.358129 -0.024915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3956752 1.5303754 0.9338754 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 500.8196040326 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -467.303851552 A.U. after 11 cycles Convg = 0.7321D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001328772 RMS 0.000433980 Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 8.08D-02 DXMaxT set to 5.50D-01 Eigenvalues --- 0.00752 0.02120 0.02221 0.02238 0.02254 Eigenvalues --- 0.02333 0.02403 0.02417 0.02429 0.02481 Eigenvalues --- 0.03037 0.04166 0.15977 0.15993 0.16007 Eigenvalues --- 0.16026 0.16467 0.22787 0.24441 0.24833 Eigenvalues --- 0.25316 0.25772 0.26330 0.39858 0.43294 Eigenvalues --- 0.44268 0.45660 0.49486 0.49901 0.50756 Eigenvalues --- 0.52162 0.52855 0.53350 0.54650 0.56883 Eigenvalues --- 0.60533 0.61140 0.63222 0.644421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.470 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.17643 0.05276 -0.25027 0.02108 Cosine: 0.585 > 0.500 Length: 1.527 GDIIS step was calculated using 4 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01014246 RMS(Int)= 0.00048666 Iteration 2 RMS(Cart)= 0.00039763 RMS(Int)= 0.00029382 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00029382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59827 -0.00051 0.00112 0.00005 0.00117 2.59944 R2 2.47258 0.00075 -0.00113 0.00043 -0.00070 2.47188 R3 2.04937 -0.00099 0.00119 -0.00102 0.00017 2.04953 R4 2.54879 -0.00026 0.00022 -0.00076 -0.00053 2.54825 R5 2.50938 -0.00014 0.00153 -0.00018 0.00135 2.51073 R6 2.06039 -0.00133 0.00158 -0.00160 -0.00003 2.06037 R7 2.65706 -0.00028 0.00009 -0.00139 -0.00129 2.65577 R8 2.66075 0.00010 -0.00139 -0.00080 -0.00219 2.65857 R9 2.62439 -0.00092 0.00157 0.00016 0.00173 2.62612 R10 2.58304 -0.00104 0.00072 -0.00095 -0.00023 2.58281 R11 2.52933 -0.00009 0.00127 0.00069 0.00195 2.53128 R12 2.61793 -0.00066 0.00250 0.00140 0.00391 2.62183 R13 2.54462 -0.00073 0.00051 -0.00154 -0.00103 2.54358 R14 1.90921 -0.00127 0.00141 -0.00096 0.00046 1.90966 R15 1.90269 -0.00113 0.00092 -0.00106 -0.00014 1.90255 R16 1.90738 -0.00049 -0.00010 -0.00086 -0.00096 1.90642 A1 1.99177 -0.00024 0.00071 0.00052 0.00124 1.99300 A2 2.10823 0.00036 -0.00248 -0.00109 -0.00357 2.10465 A3 2.18319 -0.00011 0.00177 0.00057 0.00234 2.18553 A4 2.25058 -0.00033 -0.00062 0.00017 -0.00048 2.25010 A5 2.00176 0.00030 0.00027 0.00116 0.00140 2.00315 A6 2.03077 0.00003 0.00034 -0.00114 -0.00084 2.02993 A7 2.06765 0.00005 -0.00022 -0.00029 -0.00050 2.06715 A8 2.38250 -0.00049 0.00072 -0.00166 -0.00094 2.38156 A9 1.83303 0.00045 -0.00050 0.00194 0.00144 1.83447 A10 2.17371 -0.00014 0.00147 0.00065 0.00212 2.17583 A11 2.06012 -0.00029 0.00078 -0.00083 -0.00006 2.06006 A12 2.04932 0.00042 -0.00224 0.00015 -0.00209 2.04723 A13 1.92758 -0.00036 0.00096 -0.00141 -0.00045 1.92712 A14 2.15317 0.00000 0.00039 0.00179 0.00217 2.15533 A15 2.20243 0.00036 -0.00132 -0.00038 -0.00171 2.20073 A16 2.04834 0.00010 -0.00220 -0.00449 -0.00811 2.04022 A17 2.14951 -0.00034 0.00070 -0.00314 -0.00386 2.14566 A18 2.07429 0.00007 -0.00031 -0.00204 -0.00380 2.07049 A19 1.84824 0.00005 -0.00021 -0.00126 -0.00147 1.84676 A20 2.19469 0.00008 -0.00030 0.00061 0.00031 2.19500 A21 2.23994 -0.00013 0.00051 0.00055 0.00106 2.24101 A22 1.82416 0.00012 -0.00096 0.00020 -0.00075 1.82340 A23 2.06402 0.00035 -0.00057 0.00053 -0.00004 2.06398 A24 1.97078 0.00022 0.00029 -0.00132 -0.00103 1.96975 D1 0.00528 -0.00014 -0.00120 0.00066 -0.00054 0.00473 D2 3.12168 -0.00012 -0.00106 -0.00316 -0.00423 3.11745 D3 -3.13860 -0.00002 -0.00108 0.00094 -0.00014 -3.13874 D4 -0.02220 -0.00000 -0.00095 -0.00288 -0.00383 -0.02603 D5 -0.00432 0.00010 0.00004 0.00176 0.00181 -0.00251 D6 3.13967 -0.00002 -0.00007 0.00147 0.00140 3.14107 D7 -0.00920 0.00026 0.00190 0.00568 0.00758 -0.00162 D8 -3.13663 -0.00037 0.00185 -0.01063 -0.00879 3.13777 D9 0.00960 -0.00023 -0.00271 -0.00502 -0.00773 0.00187 D10 3.13683 0.00041 -0.00266 0.01154 0.00887 -3.13749 D11 3.13947 -0.00009 -0.00195 -0.00543 -0.00738 3.13209 D12 0.00666 -0.00001 -0.00304 -0.00075 -0.00379 0.00287 D13 -0.00698 -0.00002 -0.00110 -0.00720 -0.00830 -0.01528 D14 -3.13979 0.00006 -0.00218 -0.00252 -0.00471 3.13868 D15 3.13949 -0.00001 -0.00123 0.00269 0.00145 3.14094 D16 -0.00616 0.00003 0.00222 0.00125 0.00348 -0.00268 D17 0.00136 -0.00005 -0.00185 0.00397 0.00211 0.00347 D18 3.13890 -0.00001 0.00160 0.00252 0.00414 -3.14015 D19 -3.14090 0.00004 0.00100 -0.00113 -0.00012 -3.14102 D20 0.02676 0.00002 0.00089 0.00283 0.00371 0.03047 D21 -0.00373 0.00011 0.00178 -0.00275 -0.00097 -0.00470 D22 -3.11926 0.00008 0.00166 0.00121 0.00287 -3.11639 D23 3.10851 -0.00061 -0.01975 -0.04612 -0.06572 3.04279 D24 0.12818 0.00062 -0.00046 0.02412 0.02351 0.15169 D25 -0.04182 -0.00070 -0.01865 -0.05078 -0.06928 -0.11110 D26 -3.02215 0.00054 0.00065 0.01946 0.01995 -3.00219 D27 0.00012 -0.00012 0.00121 -0.00227 -0.00106 -0.00094 D28 -3.13333 -0.00004 0.00018 0.00207 0.00224 -3.13108 D29 0.00169 -0.00003 0.00114 -0.00354 -0.00240 -0.00071 D30 -3.13570 -0.00006 -0.00247 -0.00206 -0.00451 -3.14021 D31 -0.00143 0.00007 0.00051 0.00133 0.00183 0.00039 D32 3.13545 0.00011 0.00455 -0.00035 0.00419 3.13964 Item Value Threshold Converged? Maximum Force 0.001329 0.002500 YES RMS Force 0.000434 0.001667 YES Maximum Displacement 0.064602 0.010000 NO RMS Displacement 0.010172 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.318238 0.000000 3 C 2.205704 2.638928 0.000000 4 C 3.605253 2.307153 1.405370 0.000000 5 C 2.131453 2.228528 1.406853 2.416074 0.000000 6 N 4.458807 3.543400 2.455239 1.366767 3.703163 7 N 1.375566 3.987326 1.389681 2.595653 2.220260 8 N 1.308061 3.560934 2.294759 3.603553 1.387414 9 N 4.463856 1.348478 2.353459 1.339498 2.705428 10 N 3.439278 1.328623 2.425044 2.821139 1.346007 11 H 1.084566 5.395195 3.236424 4.612946 3.189059 12 H 5.344093 1.090299 3.728577 3.264858 3.220063 13 H 5.421726 3.801389 3.332145 2.034426 4.449211 14 H 4.383356 4.387152 2.735394 2.092373 4.117836 15 H 2.128858 4.801586 2.165782 3.040257 3.208657 6 7 8 9 10 6 N 0.000000 7 N 3.194425 0.000000 8 N 4.749982 2.253407 0.000000 9 N 2.311180 3.719316 4.081073 0.000000 10 N 4.185706 3.518702 2.436567 2.415534 0.000000 11 H 5.335442 2.141678 2.126903 5.535232 4.460924 12 H 4.369813 5.075930 4.473112 2.058944 2.058626 13 H 1.010549 4.188474 5.606878 2.457999 4.692809 14 H 1.006787 3.021003 4.941091 3.242860 4.841548 15 H 3.211046 1.008834 3.209782 4.312879 4.474272 11 12 13 14 15 11 H 0.000000 12 H 6.408926 0.000000 13 H 6.325902 4.427905 0.000000 14 H 5.110595 5.285703 1.734885 0.000000 15 H 2.519801 5.889473 4.211980 2.728280 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388493 -0.543019 -0.000350 2 6 0 -1.307609 1.689919 -0.000142 3 6 0 0.183493 -0.487360 -0.002900 4 6 0 -1.216031 -0.615413 -0.003748 5 6 0 0.737956 0.805613 0.002349 6 7 0 -1.887774 -1.805610 -0.019304 7 7 0 1.273795 -1.349015 -0.000510 8 7 0 2.123719 0.737959 0.003267 9 7 0 -1.950675 0.504655 -0.002888 10 7 0 -0.000982 1.930648 0.003610 11 1 0 3.382781 -0.976234 -0.001307 12 1 0 -1.959883 2.563578 -0.003359 13 1 0 -2.893445 -1.764159 0.070789 14 1 0 -1.429317 -2.694487 0.096172 15 1 0 1.275470 -2.357601 -0.022779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3959426 1.5300164 0.9338101 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 500.7901201254 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -467.303941068 A.U. after 12 cycles Convg = 0.4995D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001718947 RMS 0.000523097 Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 1.04D-01 DXMaxT set to 5.50D-01 Eigenvalues --- 0.00276 0.02117 0.02221 0.02239 0.02261 Eigenvalues --- 0.02396 0.02407 0.02428 0.02480 0.02612 Eigenvalues --- 0.04331 0.04762 0.15989 0.15993 0.16011 Eigenvalues --- 0.16041 0.17455 0.23148 0.24325 0.24848 Eigenvalues --- 0.25791 0.26350 0.26482 0.39887 0.42652 Eigenvalues --- 0.43847 0.44288 0.48928 0.50163 0.51241 Eigenvalues --- 0.51624 0.52920 0.53308 0.55056 0.57129 Eigenvalues --- 0.58918 0.61239 0.64258 0.747921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.449 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.02371633 RMS(Int)= 0.00267971 Iteration 2 RMS(Cart)= 0.00219226 RMS(Int)= 0.00165977 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00165976 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00165976 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59944 -0.00076 0.00000 0.00190 0.00190 2.60134 R2 2.47188 0.00073 0.00000 -0.00136 -0.00136 2.47051 R3 2.04953 -0.00100 0.00000 -0.00067 -0.00067 2.04887 R4 2.54825 -0.00029 0.00000 -0.00140 -0.00140 2.54686 R5 2.51073 -0.00041 0.00000 0.00342 0.00342 2.51415 R6 2.06037 -0.00134 0.00000 -0.00126 -0.00126 2.05911 R7 2.65577 0.00005 0.00000 -0.00210 -0.00210 2.65367 R8 2.65857 0.00073 0.00000 -0.00378 -0.00378 2.65479 R9 2.62612 -0.00154 0.00000 0.00210 0.00210 2.62822 R10 2.58281 -0.00024 0.00000 0.00022 0.00022 2.58304 R11 2.53128 -0.00072 0.00000 0.00368 0.00368 2.53497 R12 2.62183 -0.00172 0.00000 0.00682 0.00682 2.62866 R13 2.54358 -0.00062 0.00000 -0.00213 -0.00213 2.54146 R14 1.90966 -0.00121 0.00000 0.00014 0.00014 1.90980 R15 1.90255 -0.00079 0.00000 -0.00072 -0.00072 1.90183 R16 1.90642 -0.00007 0.00000 -0.00203 -0.00203 1.90439 A1 1.99300 -0.00038 0.00000 0.00165 0.00166 1.99466 A2 2.10465 0.00077 0.00000 -0.00499 -0.00500 2.09966 A3 2.18553 -0.00039 0.00000 0.00334 0.00334 2.18886 A4 2.25010 -0.00016 0.00000 -0.00215 -0.00216 2.24794 A5 2.00315 0.00008 0.00000 0.00286 0.00285 2.00600 A6 2.02993 0.00008 0.00000 -0.00070 -0.00071 2.02922 A7 2.06715 0.00015 0.00000 -0.00022 -0.00022 2.06693 A8 2.38156 -0.00028 0.00000 -0.00186 -0.00187 2.37969 A9 1.83447 0.00012 0.00000 0.00208 0.00208 1.83656 A10 2.17583 -0.00038 0.00000 0.00382 0.00381 2.17964 A11 2.06006 -0.00034 0.00000 -0.00042 -0.00042 2.05964 A12 2.04723 0.00072 0.00000 -0.00350 -0.00351 2.04372 A13 1.92712 -0.00024 0.00000 -0.00063 -0.00064 1.92649 A14 2.15533 -0.00048 0.00000 0.00266 0.00265 2.15798 A15 2.20073 0.00072 0.00000 -0.00201 -0.00203 2.19870 A16 2.04022 0.00050 0.00000 -0.01974 -0.02736 2.01286 A17 2.14566 -0.00071 0.00000 -0.01657 -0.02408 2.12158 A18 2.07049 -0.00009 0.00000 -0.01402 -0.02252 2.04797 A19 1.84676 0.00029 0.00000 -0.00178 -0.00178 1.84498 A20 2.19500 0.00002 0.00000 0.00054 0.00053 2.19553 A21 2.24101 -0.00031 0.00000 0.00100 0.00098 2.24199 A22 1.82340 0.00020 0.00000 -0.00132 -0.00132 1.82208 A23 2.06398 0.00045 0.00000 0.00054 0.00055 2.06453 A24 1.96975 0.00038 0.00000 -0.00040 -0.00039 1.96936 D1 0.00473 -0.00007 0.00000 -0.00034 -0.00034 0.00440 D2 3.11745 -0.00005 0.00000 -0.00851 -0.00851 3.10894 D3 -3.13874 -0.00002 0.00000 -0.00124 -0.00124 -3.13998 D4 -0.02603 -0.00001 0.00000 -0.00941 -0.00941 -0.03544 D5 -0.00251 -0.00003 0.00000 -0.00157 -0.00157 -0.00408 D6 3.14107 -0.00008 0.00000 -0.00061 -0.00061 3.14046 D7 -0.00162 -0.00011 0.00000 -0.00029 -0.00029 -0.00191 D8 3.13777 0.00019 0.00000 0.00934 0.00935 -3.13607 D9 0.00187 0.00014 0.00000 -0.00015 -0.00015 0.00172 D10 -3.13749 -0.00016 0.00000 -0.00991 -0.00990 3.13579 D11 3.13209 -0.00001 0.00000 -0.01455 -0.01456 3.11752 D12 0.00287 0.00007 0.00000 -0.00543 -0.00543 -0.00256 D13 -0.01528 0.00005 0.00000 -0.01478 -0.01479 -0.03007 D14 3.13868 0.00014 0.00000 -0.00565 -0.00565 3.13303 D15 3.14094 -0.00010 0.00000 -0.00329 -0.00329 3.13765 D16 -0.00268 -0.00004 0.00000 0.00527 0.00528 0.00260 D17 0.00347 -0.00015 0.00000 -0.00312 -0.00312 0.00035 D18 -3.14015 -0.00008 0.00000 0.00544 0.00545 -3.13470 D19 -3.14102 0.00006 0.00000 0.00227 0.00227 -3.13875 D20 0.03047 0.00004 0.00000 0.01075 0.01075 0.04122 D21 -0.00470 0.00013 0.00000 0.00206 0.00207 -0.00263 D22 -3.11639 0.00011 0.00000 0.01054 0.01054 -3.10584 D23 3.04279 -0.00027 0.00000 -0.15026 -0.14856 2.89422 D24 0.15169 0.00110 0.00000 0.08265 0.08095 0.23263 D25 -0.11110 -0.00036 0.00000 -0.15931 -0.15760 -0.26870 D26 -3.00219 0.00101 0.00000 0.07360 0.07190 -2.93029 D27 -0.00094 -0.00000 0.00000 0.00312 0.00313 0.00219 D28 -3.13108 0.00008 0.00000 0.01152 0.01150 -3.11958 D29 -0.00071 0.00011 0.00000 0.00289 0.00289 0.00218 D30 -3.14021 0.00005 0.00000 -0.00595 -0.00593 3.13705 D31 0.00039 -0.00006 0.00000 -0.00242 -0.00242 -0.00203 D32 3.13964 0.00001 0.00000 0.00751 0.00751 -3.13604 Item Value Threshold Converged? Maximum Force 0.001719 0.002500 YES RMS Force 0.000523 0.001667 YES Maximum Displacement 0.140708 0.010000 NO RMS Displacement 0.024032 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.320250 0.000000 3 C 2.205904 2.640135 0.000000 4 C 3.604242 2.308565 1.404260 0.000000 5 C 2.132710 2.228800 1.404855 2.413247 0.000000 6 N 4.460973 3.542758 2.456803 1.366884 3.701766 7 N 1.376570 3.990027 1.390793 2.594685 2.221319 8 N 1.307339 3.564382 2.295564 3.603885 1.391025 9 N 4.464491 1.347738 2.353857 1.341447 2.703440 10 N 3.438759 1.330430 2.424007 2.820772 1.344881 11 H 1.084214 5.397347 3.235146 4.610030 3.190984 12 H 5.344775 1.089634 3.729184 3.267014 3.219237 13 H 5.401699 3.782498 3.312717 2.017840 4.425142 14 H 4.372963 4.373331 2.722527 2.078732 4.101789 15 H 2.129149 4.803342 2.166386 3.039116 3.208392 6 7 8 9 10 6 N 0.000000 7 N 3.196502 0.000000 8 N 4.752315 2.254864 0.000000 9 N 2.310462 3.720600 4.082801 0.000000 10 N 4.185113 3.519332 2.437541 2.415245 0.000000 11 H 5.335098 2.139286 2.127758 5.534885 4.461450 12 H 4.369755 5.077840 4.474935 2.059604 2.059227 13 H 1.010622 4.170635 5.585735 2.442626 4.670951 14 H 1.006407 3.010960 4.928752 3.230686 4.825999 15 H 3.213833 1.007758 3.209935 4.313806 4.473840 11 12 13 14 15 11 H 0.000000 12 H 6.410008 0.000000 13 H 6.303984 4.412527 0.000000 14 H 5.098620 5.272760 1.722920 0.000000 15 H 2.516022 5.890725 4.199321 2.724382 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390187 -0.536580 0.003471 2 6 0 -1.314201 1.686495 0.000627 3 6 0 0.184865 -0.486768 -0.005611 4 6 0 -1.213074 -0.619836 -0.008419 5 6 0 0.733524 0.806512 -0.001322 6 7 0 -1.885030 -1.809741 -0.039645 7 7 0 1.277575 -1.347151 -0.000127 8 7 0 2.123086 0.743180 0.006110 9 7 0 -1.952421 0.499460 -0.003819 10 7 0 -0.006188 1.929683 0.003163 11 1 0 3.383533 -0.971062 0.006536 12 1 0 -1.966894 2.558969 0.009696 13 1 0 -2.868714 -1.756819 0.186012 14 1 0 -1.417178 -2.683567 0.134703 15 1 0 1.282284 -2.354478 -0.029202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3971431 1.5294245 0.9339597 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 500.7929905804 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -467.304084350 A.U. after 12 cycles Convg = 0.6063D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003601285 RMS 0.000969190 Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 2.49D-01 DXMaxT set to 7.48D-01 Eigenvalues --- 0.00352 0.02116 0.02218 0.02241 0.02262 Eigenvalues --- 0.02400 0.02405 0.02428 0.02489 0.02885 Eigenvalues --- 0.04487 0.05118 0.15978 0.15983 0.16019 Eigenvalues --- 0.16045 0.18098 0.23145 0.24312 0.24798 Eigenvalues --- 0.25861 0.26192 0.26766 0.40433 0.41838 Eigenvalues --- 0.43779 0.44285 0.48928 0.50184 0.51240 Eigenvalues --- 0.51645 0.53060 0.53326 0.54990 0.56996 Eigenvalues --- 0.57314 0.61204 0.63977 0.942161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.205 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00548849 RMS(Int)= 0.00013449 Iteration 2 RMS(Cart)= 0.00010417 RMS(Int)= 0.00008842 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008842 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60134 -0.00109 0.00000 -0.00060 -0.00060 2.60074 R2 2.47051 0.00090 0.00000 0.00092 0.00092 2.47143 R3 2.04887 -0.00069 0.00000 -0.00143 -0.00143 2.04744 R4 2.54686 -0.00012 0.00000 -0.00016 -0.00016 2.54670 R5 2.51415 -0.00136 0.00000 0.00019 0.00019 2.51434 R6 2.05911 -0.00097 0.00000 -0.00186 -0.00186 2.05725 R7 2.65367 0.00029 0.00000 -0.00038 -0.00038 2.65328 R8 2.65479 0.00210 0.00000 0.00063 0.00063 2.65542 R9 2.62822 -0.00234 0.00000 -0.00144 -0.00144 2.62678 R10 2.58304 0.00328 0.00000 0.00146 0.00146 2.58450 R11 2.53497 -0.00214 0.00000 -0.00026 -0.00026 2.53471 R12 2.62866 -0.00360 0.00000 -0.00109 -0.00109 2.62757 R13 2.54146 -0.00061 0.00000 -0.00082 -0.00082 2.54064 R14 1.90980 -0.00013 0.00000 -0.00074 -0.00074 1.90906 R15 1.90183 0.00091 0.00000 -0.00032 -0.00032 1.90151 R16 1.90439 0.00087 0.00000 -0.00045 -0.00045 1.90394 A1 1.99466 -0.00043 0.00000 -0.00046 -0.00046 1.99420 A2 2.09966 0.00128 0.00000 0.00150 0.00150 2.10115 A3 2.18886 -0.00085 0.00000 -0.00104 -0.00104 2.18782 A4 2.24794 0.00044 0.00000 -0.00124 -0.00124 2.24670 A5 2.00600 -0.00036 0.00000 0.00112 0.00111 2.00712 A6 2.02922 -0.00008 0.00000 0.00016 0.00015 2.02937 A7 2.06693 0.00026 0.00000 0.00052 0.00052 2.06744 A8 2.37969 0.00006 0.00000 -0.00104 -0.00104 2.37865 A9 1.83656 -0.00032 0.00000 0.00051 0.00051 1.83707 A10 2.17964 -0.00084 0.00000 -0.00055 -0.00055 2.17909 A11 2.05964 -0.00050 0.00000 -0.00078 -0.00078 2.05885 A12 2.04372 0.00134 0.00000 0.00130 0.00129 2.04501 A13 1.92649 -0.00008 0.00000 -0.00062 -0.00062 1.92586 A14 2.15798 -0.00108 0.00000 -0.00061 -0.00061 2.15737 A15 2.19870 0.00116 0.00000 0.00125 0.00125 2.19995 A16 2.01286 0.00160 0.00000 -0.00365 -0.00405 2.00881 A17 2.12158 -0.00160 0.00000 -0.01082 -0.01122 2.11036 A18 2.04797 -0.00048 0.00000 -0.00781 -0.00826 2.03970 A19 1.84498 0.00048 0.00000 0.00020 0.00019 1.84517 A20 2.19553 -0.00002 0.00000 0.00035 0.00035 2.19588 A21 2.24199 -0.00047 0.00000 -0.00074 -0.00074 2.24125 A22 1.82208 0.00035 0.00000 0.00036 0.00036 1.82244 A23 2.06453 0.00061 0.00000 0.00118 0.00119 2.06571 A24 1.96936 0.00028 0.00000 0.00092 0.00093 1.97028 D1 0.00440 -0.00001 0.00000 0.00262 0.00262 0.00701 D2 3.10894 -0.00009 0.00000 -0.00243 -0.00243 3.10651 D3 -3.13998 0.00005 0.00000 0.00173 0.00173 -3.13825 D4 -0.03544 -0.00003 0.00000 -0.00331 -0.00331 -0.03875 D5 -0.00408 0.00000 0.00000 -0.00032 -0.00032 -0.00439 D6 3.14046 -0.00007 0.00000 0.00061 0.00061 3.14108 D7 -0.00191 0.00004 0.00000 0.00154 0.00154 -0.00038 D8 -3.13607 -0.00021 0.00000 -0.00541 -0.00541 -3.14148 D9 0.00172 -0.00001 0.00000 -0.00124 -0.00124 0.00048 D10 3.13579 0.00024 0.00000 0.00578 0.00578 3.14158 D11 3.11752 0.00010 0.00000 -0.00042 -0.00042 3.11710 D12 -0.00256 0.00015 0.00000 0.00171 0.00171 -0.00085 D13 -0.03007 0.00012 0.00000 -0.00280 -0.00280 -0.03288 D14 3.13303 0.00016 0.00000 -0.00067 -0.00067 3.13236 D15 3.13765 0.00000 0.00000 0.00199 0.00198 3.13963 D16 0.00260 -0.00013 0.00000 -0.00156 -0.00156 0.00104 D17 0.00035 -0.00001 0.00000 0.00369 0.00369 0.00405 D18 -3.13470 -0.00014 0.00000 0.00015 0.00015 -3.13455 D19 -3.13875 -0.00001 0.00000 -0.00150 -0.00150 -3.14025 D20 0.04122 0.00007 0.00000 0.00369 0.00369 0.04491 D21 -0.00263 0.00001 0.00000 -0.00367 -0.00367 -0.00630 D22 -3.10584 0.00008 0.00000 0.00153 0.00152 -3.10432 D23 2.89422 0.00067 0.00000 -0.01901 -0.01891 2.87532 D24 0.23263 0.00181 0.00000 0.03253 0.03243 0.26506 D25 -0.26870 0.00061 0.00000 -0.02114 -0.02104 -0.28974 D26 -2.93029 0.00175 0.00000 0.03039 0.03029 -2.90000 D27 0.00219 -0.00011 0.00000 -0.00165 -0.00165 0.00054 D28 -3.11958 -0.00004 0.00000 0.00033 0.00033 -3.11925 D29 0.00218 0.00001 0.00000 -0.00214 -0.00214 0.00004 D30 3.13705 0.00013 0.00000 0.00149 0.00150 3.13854 D31 -0.00203 0.00006 0.00000 0.00122 0.00122 -0.00080 D32 -3.13604 -0.00008 0.00000 -0.00288 -0.00288 -3.13892 Item Value Threshold Converged? Maximum Force 0.003601 0.002500 NO RMS Force 0.000969 0.001667 YES Maximum Displacement 0.025071 0.010000 NO RMS Displacement 0.005514 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.320557 0.000000 3 C 2.205204 2.640325 0.000000 4 C 3.603239 2.309193 1.404057 0.000000 5 C 2.132921 2.229207 1.405188 2.413730 0.000000 6 N 4.459444 3.544430 2.456950 1.367657 3.702727 7 N 1.376253 3.989654 1.390033 2.593250 2.221417 8 N 1.307825 3.564509 2.294868 3.603252 1.390449 9 N 4.463273 1.347654 2.353013 1.341310 2.703036 10 N 3.438893 1.330530 2.423528 2.820699 1.344448 11 H 1.083457 5.396790 3.234077 4.608629 3.190154 12 H 5.344180 1.088648 3.728414 3.266951 3.218549 13 H 5.396276 3.782487 3.309188 2.015710 4.422593 14 H 4.364490 4.367386 2.715309 2.072936 4.094410 15 H 2.128839 4.802155 2.165097 3.036550 3.208118 6 7 8 9 10 6 N 0.000000 7 N 3.194630 0.000000 8 N 4.751746 2.254666 0.000000 9 N 2.311921 3.718872 4.081688 0.000000 10 N 4.185850 3.518680 2.437415 2.414541 0.000000 11 H 5.333198 2.139271 2.126980 5.533066 4.460551 12 H 4.371034 5.076502 4.474188 2.059455 2.058605 13 H 1.010232 4.164780 5.581467 2.443375 4.669077 14 H 1.006236 3.003118 4.920141 3.225726 4.818226 15 H 3.210104 1.007520 3.209690 4.311111 4.472631 11 12 13 14 15 11 H 0.000000 12 H 6.408500 0.000000 13 H 6.298077 4.413579 0.000000 14 H 5.090794 5.266925 1.718093 0.000000 15 H 2.516854 5.888545 4.192005 2.717391 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389545 -0.536652 0.002233 2 6 0 -1.315130 1.686543 0.001371 3 6 0 0.184933 -0.486260 -0.006149 4 6 0 -1.212702 -0.620351 -0.009662 5 6 0 0.733418 0.807445 0.000566 6 7 0 -1.883474 -1.811734 -0.043679 7 7 0 1.276788 -1.346492 0.000501 8 7 0 2.122391 0.743591 0.005767 9 7 0 -1.951938 0.498856 -0.005393 10 7 0 -0.007000 1.929631 0.004999 11 1 0 3.382636 -0.969833 0.004109 12 1 0 -1.967285 2.558228 0.004692 13 1 0 -2.862742 -1.759193 0.198897 14 1 0 -1.410923 -2.676996 0.157635 15 1 0 1.280554 -2.353517 -0.030856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3962972 1.5305435 0.9343039 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 500.8617407285 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -467.304205906 A.U. after 11 cycles Convg = 0.5785D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003711339 RMS 0.000937964 Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.88D+00 RLast= 5.65D-02 DXMaxT set to 7.48D-01 Eigenvalues --- 0.00242 0.01635 0.02137 0.02236 0.02244 Eigenvalues --- 0.02262 0.02401 0.02428 0.02451 0.02517 Eigenvalues --- 0.03838 0.05117 0.15160 0.15979 0.15987 Eigenvalues --- 0.16067 0.16169 0.22510 0.24184 0.24658 Eigenvalues --- 0.25565 0.26067 0.26536 0.39872 0.43456 Eigenvalues --- 0.44276 0.44621 0.49179 0.50399 0.50698 Eigenvalues --- 0.52184 0.53141 0.53645 0.54110 0.56071 Eigenvalues --- 0.57190 0.61157 0.64050 0.745931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.397 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03744384 RMS(Int)= 0.01007044 Iteration 2 RMS(Cart)= 0.00993473 RMS(Int)= 0.00373287 Iteration 3 RMS(Cart)= 0.00030241 RMS(Int)= 0.00372090 Iteration 4 RMS(Cart)= 0.00000618 RMS(Int)= 0.00372090 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00372090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60074 -0.00082 0.00000 -0.00507 -0.00505 2.59569 R2 2.47143 0.00052 0.00000 0.00670 0.00669 2.47813 R3 2.04744 -0.00018 0.00000 -0.00877 -0.00877 2.03867 R4 2.54670 -0.00007 0.00000 -0.00100 -0.00101 2.54569 R5 2.51434 -0.00137 0.00000 -0.00214 -0.00214 2.51220 R6 2.05725 -0.00034 0.00000 -0.01171 -0.01171 2.04553 R7 2.65328 0.00034 0.00000 -0.00285 -0.00285 2.65043 R8 2.65542 0.00199 0.00000 0.00782 0.00781 2.66323 R9 2.62678 -0.00188 0.00000 -0.01128 -0.01126 2.61552 R10 2.58450 0.00371 0.00000 0.01587 0.01587 2.60037 R11 2.53471 -0.00225 0.00000 -0.00632 -0.00632 2.52839 R12 2.62757 -0.00324 0.00000 -0.01203 -0.01205 2.61552 R13 2.54064 -0.00040 0.00000 -0.00582 -0.00582 2.53482 R14 1.90906 0.00052 0.00000 -0.00304 -0.00304 1.90602 R15 1.90151 0.00154 0.00000 0.00145 0.00145 1.90296 R16 1.90394 0.00111 0.00000 -0.00094 -0.00094 1.90299 A1 1.99420 -0.00034 0.00000 -0.00405 -0.00401 1.99019 A2 2.10115 0.00112 0.00000 0.01387 0.01385 2.11500 A3 2.18782 -0.00078 0.00000 -0.00981 -0.00983 2.17799 A4 2.24670 0.00070 0.00000 -0.00496 -0.00497 2.24173 A5 2.00712 -0.00055 0.00000 0.00483 0.00483 2.01194 A6 2.02937 -0.00016 0.00000 0.00013 0.00013 2.02950 A7 2.06744 0.00023 0.00000 0.00361 0.00359 2.07103 A8 2.37865 0.00031 0.00000 -0.00586 -0.00588 2.37277 A9 1.83707 -0.00053 0.00000 0.00221 0.00225 1.83932 A10 2.17909 -0.00084 0.00000 -0.00847 -0.00856 2.17053 A11 2.05885 -0.00032 0.00000 -0.00479 -0.00488 2.05398 A12 2.04501 0.00116 0.00000 0.01276 0.01267 2.05768 A13 1.92586 0.00009 0.00000 -0.00427 -0.00430 1.92156 A14 2.15737 -0.00106 0.00000 -0.00570 -0.00575 2.15162 A15 2.19995 0.00097 0.00000 0.01002 0.00998 2.20992 A16 2.00881 0.00132 0.00000 -0.02452 -0.03854 1.97027 A17 2.11036 -0.00132 0.00000 -0.07800 -0.09166 2.01871 A18 2.03970 -0.00046 0.00000 -0.05735 -0.07790 1.96181 A19 1.84517 0.00047 0.00000 0.00238 0.00232 1.84749 A20 2.19588 -0.00006 0.00000 0.00241 0.00224 2.19812 A21 2.24125 -0.00042 0.00000 -0.00597 -0.00613 2.23512 A22 1.82244 0.00031 0.00000 0.00369 0.00369 1.82614 A23 2.06571 0.00035 0.00000 0.00683 0.00683 2.07254 A24 1.97028 0.00010 0.00000 0.00501 0.00500 1.97528 D1 0.00701 -0.00011 0.00000 0.00329 0.00328 0.01029 D2 3.10651 -0.00013 0.00000 -0.02497 -0.02506 3.08145 D3 -3.13825 -0.00000 0.00000 0.00630 0.00634 -3.13190 D4 -0.03875 -0.00002 0.00000 -0.02195 -0.02199 -0.06074 D5 -0.00439 -0.00000 0.00000 -0.00019 -0.00019 -0.00458 D6 3.14108 -0.00012 0.00000 -0.00344 -0.00344 3.13764 D7 -0.00038 -0.00011 0.00000 -0.00644 -0.00636 -0.00673 D8 -3.14148 0.00008 0.00000 -0.01288 -0.01288 3.12883 D9 0.00048 0.00014 0.00000 0.01244 0.01239 0.01287 D10 3.14158 -0.00004 0.00000 0.01896 0.01897 -3.12264 D11 3.11710 0.00006 0.00000 -0.00510 -0.00497 3.11214 D12 -0.00085 0.00015 0.00000 0.02049 0.02045 0.01959 D13 -0.03288 0.00016 0.00000 -0.01089 -0.01080 -0.04368 D14 3.13236 0.00025 0.00000 0.01470 0.01461 -3.13622 D15 3.13963 -0.00011 0.00000 0.00078 0.00069 3.14032 D16 0.00104 -0.00011 0.00000 -0.01476 -0.01473 -0.01369 D17 0.00405 -0.00019 0.00000 0.00497 0.00494 0.00899 D18 -3.13455 -0.00019 0.00000 -0.01057 -0.01048 3.13815 D19 -3.14025 0.00009 0.00000 0.00045 0.00050 -3.13975 D20 0.04491 0.00009 0.00000 0.02941 0.02936 0.07427 D21 -0.00630 0.00017 0.00000 -0.00482 -0.00480 -0.01110 D22 -3.10432 0.00018 0.00000 0.02414 0.02406 -3.08027 D23 2.87532 0.00080 0.00000 -0.07353 -0.06658 2.80873 D24 0.26506 0.00180 0.00000 0.25652 0.24963 0.51470 D25 -0.28974 0.00069 0.00000 -0.09915 -0.09226 -0.38201 D26 -2.90000 0.00169 0.00000 0.23090 0.22395 -2.67604 D27 0.00054 -0.00006 0.00000 -0.01096 -0.01095 -0.01041 D28 -3.11925 0.00006 0.00000 0.01291 0.01306 -3.10619 D29 0.00004 0.00012 0.00000 -0.00301 -0.00298 -0.00294 D30 3.13854 0.00011 0.00000 0.01297 0.01305 -3.13159 D31 -0.00080 -0.00003 0.00000 -0.00109 -0.00115 -0.00195 D32 -3.13892 -0.00002 0.00000 -0.01908 -0.01916 3.12511 Item Value Threshold Converged? Maximum Force 0.003711 0.002500 NO RMS Force 0.000938 0.001667 YES Maximum Displacement 0.236603 0.010000 NO RMS Displacement 0.043408 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.318537 0.000000 3 C 2.200243 2.638226 0.000000 4 C 3.596139 2.310548 1.402549 0.000000 5 C 2.133592 2.229373 1.409320 2.418563 0.000000 6 N 4.446911 3.558118 2.457504 1.376056 3.712120 7 N 1.373578 3.982710 1.384075 2.583262 2.221909 8 N 1.311368 3.560810 2.289621 3.597888 1.384074 9 N 4.452919 1.347122 2.345419 1.337965 2.700724 10 N 3.439232 1.329396 2.420755 2.820222 1.341367 11 H 1.078817 5.388963 3.227897 4.600463 3.183363 12 H 5.336617 1.082449 3.720032 3.262915 3.211754 13 H 5.361334 3.776144 3.284951 1.997615 4.405459 14 H 4.315582 4.310461 2.667330 2.026778 4.041191 15 H 2.127125 4.790001 2.156009 3.019198 3.206950 6 7 8 9 10 6 N 0.000000 7 N 3.179071 0.000000 8 N 4.746920 2.252419 0.000000 9 N 2.325188 3.704611 4.071753 0.000000 10 N 4.194154 3.513436 2.435113 2.410155 0.000000 11 H 5.319698 2.141255 2.120830 5.519510 4.453195 12 H 4.381669 5.063294 4.465294 2.057101 2.052639 13 H 1.008623 4.128660 5.551400 2.440374 4.652857 14 H 1.007004 2.964242 4.861512 3.175684 4.754562 15 H 3.180031 1.007021 3.208124 4.290274 4.464171 11 12 13 14 15 11 H 0.000000 12 H 6.394527 0.000000 13 H 6.263243 4.410922 0.000000 14 H 5.052922 5.207321 1.674988 0.000000 15 H 2.526072 5.869706 4.148423 2.697405 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383118 -0.542225 -0.003379 2 6 0 -1.315109 1.687770 -0.005050 3 6 0 0.183667 -0.483381 -0.008277 4 6 0 -1.212163 -0.620478 -0.010251 5 6 0 0.735493 0.813237 0.013008 6 7 0 -1.874131 -1.825673 -0.063465 7 7 0 1.267746 -1.343868 -0.009015 8 7 0 2.117728 0.741900 0.013195 9 7 0 -1.946610 0.497876 -0.014859 10 7 0 -0.008074 1.929643 0.016228 11 1 0 3.375332 -0.965652 -0.011617 12 1 0 -1.962793 2.554902 -0.021926 13 1 0 -2.831816 -1.761236 0.246385 14 1 0 -1.389910 -2.607682 0.346473 15 1 0 1.262534 -2.349014 -0.070213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3904425 1.5394981 0.9372743 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.4460383958 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -467.304616088 A.U. after 12 cycles Convg = 0.8166D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006265559 RMS 0.001494895 Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.24D-01 RLast= 3.85D-01 DXMaxT set to 7.48D-01 Eigenvalues --- 0.00961 0.01439 0.02144 0.02234 0.02243 Eigenvalues --- 0.02264 0.02404 0.02429 0.02457 0.02558 Eigenvalues --- 0.03821 0.05104 0.15622 0.15895 0.15963 Eigenvalues --- 0.16094 0.16294 0.22482 0.24069 0.24656 Eigenvalues --- 0.25702 0.26106 0.26590 0.39888 0.43511 Eigenvalues --- 0.44279 0.45512 0.49202 0.50446 0.50611 Eigenvalues --- 0.52254 0.53128 0.53918 0.54032 0.56094 Eigenvalues --- 0.57199 0.61152 0.64047 0.796241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.109 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01778304 RMS(Int)= 0.00113958 Iteration 2 RMS(Cart)= 0.00100074 RMS(Int)= 0.00057965 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00057965 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59569 0.00126 0.00000 -0.00089 -0.00089 2.59480 R2 2.47813 -0.00191 0.00000 0.00026 0.00026 2.47838 R3 2.03867 0.00291 0.00000 0.00171 0.00171 2.04038 R4 2.54569 0.00081 0.00000 0.00156 0.00156 2.54725 R5 2.51220 0.00010 0.00000 -0.00193 -0.00193 2.51026 R6 2.04553 0.00382 0.00000 0.00266 0.00266 2.04820 R7 2.65043 0.00070 0.00000 0.00144 0.00144 2.65187 R8 2.66323 0.00023 0.00000 0.00257 0.00258 2.66581 R9 2.61552 0.00147 0.00000 -0.00120 -0.00120 2.61432 R10 2.60037 0.00627 0.00000 0.00349 0.00349 2.60385 R11 2.52839 -0.00102 0.00000 -0.00277 -0.00277 2.52562 R12 2.61552 0.00059 0.00000 -0.00456 -0.00456 2.61096 R13 2.53482 0.00190 0.00000 0.00268 0.00268 2.53750 R14 1.90602 0.00486 0.00000 0.00208 0.00208 1.90810 R15 1.90296 0.00515 0.00000 0.00292 0.00292 1.90589 R16 1.90299 0.00183 0.00000 0.00200 0.00200 1.90499 A1 1.99019 0.00033 0.00000 -0.00113 -0.00114 1.98905 A2 2.11500 -0.00039 0.00000 0.00323 0.00323 2.11823 A3 2.17799 0.00007 0.00000 -0.00210 -0.00210 2.17589 A4 2.24173 0.00118 0.00000 0.00125 0.00124 2.24297 A5 2.01194 -0.00109 0.00000 -0.00271 -0.00272 2.00922 A6 2.02950 -0.00008 0.00000 0.00142 0.00141 2.03091 A7 2.07103 0.00013 0.00000 0.00020 0.00020 2.07123 A8 2.37277 0.00147 0.00000 0.00227 0.00227 2.37504 A9 1.83932 -0.00160 0.00000 -0.00248 -0.00249 1.83683 A10 2.17053 -0.00092 0.00000 -0.00500 -0.00502 2.16551 A11 2.05398 0.00102 0.00000 0.00149 0.00148 2.05546 A12 2.05768 -0.00010 0.00000 0.00396 0.00394 2.06162 A13 1.92156 0.00126 0.00000 0.00136 0.00136 1.92292 A14 2.15162 -0.00076 0.00000 -0.00291 -0.00291 2.14871 A15 2.20992 -0.00050 0.00000 0.00147 0.00147 2.21139 A16 1.97027 -0.00053 0.00000 0.03034 0.02796 1.99823 A17 2.01871 0.00228 0.00000 0.03592 0.03359 2.05230 A18 1.96181 0.00030 0.00000 0.03487 0.03175 1.99356 A19 1.84749 0.00031 0.00000 0.00170 0.00169 1.84918 A20 2.19812 -0.00016 0.00000 -0.00010 -0.00010 2.19803 A21 2.23512 -0.00015 0.00000 -0.00170 -0.00170 2.23342 A22 1.82614 -0.00029 0.00000 0.00049 0.00049 1.82663 A23 2.07254 -0.00116 0.00000 -0.00122 -0.00121 2.07133 A24 1.97528 -0.00040 0.00000 0.00116 0.00116 1.97644 D1 0.01029 -0.00012 0.00000 0.00639 0.00639 0.01668 D2 3.08145 -0.00014 0.00000 0.00482 0.00482 3.08626 D3 -3.13190 -0.00008 0.00000 0.00279 0.00279 -3.12912 D4 -0.06074 -0.00010 0.00000 0.00122 0.00122 -0.05953 D5 -0.00458 -0.00017 0.00000 -0.00452 -0.00451 -0.00909 D6 3.13764 -0.00021 0.00000 -0.00077 -0.00078 3.13686 D7 -0.00673 -0.00020 0.00000 0.00236 0.00235 -0.00438 D8 3.12883 0.00061 0.00000 -0.00593 -0.00593 3.12291 D9 0.01287 0.00018 0.00000 -0.00280 -0.00280 0.01007 D10 -3.12264 -0.00063 0.00000 0.00557 0.00558 -3.11707 D11 3.11214 0.00012 0.00000 0.01460 0.01458 3.12672 D12 0.01959 0.00001 0.00000 0.00361 0.00361 0.02321 D13 -0.04368 0.00030 0.00000 0.01271 0.01270 -0.03098 D14 -3.13622 0.00019 0.00000 0.00173 0.00173 -3.13449 D15 3.14032 -0.00032 0.00000 0.00149 0.00149 -3.14137 D16 -0.01369 0.00001 0.00000 -0.00440 -0.00440 -0.01809 D17 0.00899 -0.00048 0.00000 0.00281 0.00281 0.01180 D18 3.13815 -0.00015 0.00000 -0.00308 -0.00308 3.13508 D19 -3.13975 0.00018 0.00000 -0.00352 -0.00352 3.13992 D20 0.07427 0.00020 0.00000 -0.00200 -0.00200 0.07227 D21 -0.01110 0.00036 0.00000 -0.00522 -0.00522 -0.01632 D22 -3.08027 0.00038 0.00000 -0.00370 -0.00370 -3.08396 D23 2.80873 0.00219 0.00000 0.09585 0.09676 2.90550 D24 0.51470 0.00002 0.00000 -0.02216 -0.02308 0.49162 D25 -0.38201 0.00233 0.00000 0.10679 0.10770 -0.27430 D26 -2.67604 0.00016 0.00000 -0.01122 -0.01214 -2.68818 D27 -0.01041 0.00008 0.00000 -0.00259 -0.00258 -0.01300 D28 -3.10619 0.00001 0.00000 -0.01260 -0.01263 -3.11882 D29 -0.00294 0.00040 0.00000 0.00090 0.00090 -0.00204 D30 -3.13159 0.00006 0.00000 0.00707 0.00708 -3.12450 D31 -0.00195 -0.00007 0.00000 0.00376 0.00376 0.00181 D32 3.12511 0.00033 0.00000 -0.00314 -0.00314 3.12197 Item Value Threshold Converged? Maximum Force 0.006266 0.002500 NO RMS Force 0.001495 0.001667 YES Maximum Displacement 0.102899 0.010000 NO RMS Displacement 0.017616 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.317967 0.000000 3 C 2.200766 2.637893 0.000000 4 C 3.597577 2.309174 1.403310 0.000000 5 C 2.132161 2.230560 1.410684 2.420536 0.000000 6 N 4.445557 3.560997 2.456539 1.377900 3.714066 7 N 1.373109 3.981363 1.383439 2.584563 2.220388 8 N 1.311504 3.559697 2.289862 3.598286 1.381663 9 N 4.453754 1.347948 2.345880 1.336501 2.703562 10 N 3.439637 1.328373 2.421297 2.819634 1.342786 11 H 1.079721 5.388958 3.229908 4.603734 3.182199 12 H 5.337819 1.083859 3.720943 3.261691 3.214740 13 H 5.385949 3.796576 3.307973 2.017827 4.432692 14 H 4.336885 4.332326 2.690986 2.050106 4.066648 15 H 2.127541 4.789165 2.155461 3.020360 3.206564 6 7 8 9 10 6 N 0.000000 7 N 3.177165 0.000000 8 N 4.746240 2.251301 0.000000 9 N 2.328282 3.704657 4.072156 0.000000 10 N 4.195881 3.512663 2.435109 2.410700 0.000000 11 H 5.320084 2.143496 2.120582 5.521567 4.453659 12 H 4.384946 5.063325 4.466261 2.057216 2.053774 13 H 1.009721 4.150543 5.577296 2.456839 4.677104 14 H 1.008552 2.984570 4.884760 3.195002 4.778768 15 H 3.176397 1.008077 3.208276 4.290160 4.464190 11 12 13 14 15 11 H 0.000000 12 H 6.396114 0.000000 13 H 6.289262 4.427458 0.000000 14 H 5.074415 5.228202 1.694798 0.000000 15 H 2.529484 5.869965 4.164233 2.710144 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381907 -0.548857 -0.007832 2 6 0 -1.308797 1.692467 -0.004631 3 6 0 0.182106 -0.483693 -0.008119 4 6 0 -1.215065 -0.614797 -0.010209 5 6 0 0.740358 0.811602 0.016258 6 7 0 -1.877057 -1.822605 -0.049880 7 7 0 1.263900 -1.346030 -0.009303 8 7 0 2.119951 0.736032 0.014154 9 7 0 -1.945500 0.504427 -0.016250 10 7 0 -0.002101 1.930453 0.017309 11 1 0 3.374690 -0.973163 -0.019835 12 1 0 -1.955957 2.561579 -0.028680 13 1 0 -2.861318 -1.767827 0.168672 14 1 0 -1.409634 -2.624594 0.344463 15 1 0 1.254807 -2.352259 -0.069627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3877872 1.5390256 0.9365229 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.2740787188 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -467.304906161 A.U. after 12 cycles Convg = 0.7322D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002863541 RMS 0.000908126 Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.73D-01 RLast= 1.60D-01 DXMaxT set to 7.48D-01 Eigenvalues --- 0.00640 0.01762 0.02132 0.02236 0.02247 Eigenvalues --- 0.02270 0.02417 0.02428 0.02484 0.02564 Eigenvalues --- 0.03858 0.05172 0.15899 0.15996 0.16074 Eigenvalues --- 0.16153 0.17547 0.22783 0.24313 0.24766 Eigenvalues --- 0.25784 0.26366 0.27183 0.40374 0.43479 Eigenvalues --- 0.44283 0.47038 0.49612 0.50454 0.50733 Eigenvalues --- 0.52669 0.53033 0.53744 0.55715 0.57062 Eigenvalues --- 0.59828 0.61172 0.64947 0.684691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.352 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.96830 0.03170 Cosine: 0.974 > 0.970 Length: 1.025 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02046347 RMS(Int)= 0.00094064 Iteration 2 RMS(Cart)= 0.00088308 RMS(Int)= 0.00019289 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00019288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019288 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59480 0.00126 0.00003 -0.00009 -0.00006 2.59474 R2 2.47838 -0.00158 -0.00001 0.00020 0.00020 2.47858 R3 2.04038 0.00222 -0.00005 0.00169 0.00163 2.04201 R4 2.54725 0.00058 -0.00005 0.00146 0.00141 2.54866 R5 2.51026 0.00030 0.00006 -0.00102 -0.00096 2.50931 R6 2.04820 0.00286 -0.00008 0.00228 0.00220 2.05039 R7 2.65187 0.00047 -0.00005 -0.00029 -0.00034 2.65154 R8 2.66581 -0.00074 -0.00008 0.00198 0.00190 2.66770 R9 2.61432 0.00192 0.00004 -0.00134 -0.00130 2.61302 R10 2.60385 0.00039 -0.00011 0.00820 0.00809 2.61195 R11 2.52562 -0.00026 0.00009 -0.00325 -0.00317 2.52246 R12 2.61096 0.00179 0.00014 -0.00279 -0.00266 2.60831 R13 2.53750 0.00141 -0.00008 0.00137 0.00128 2.53878 R14 1.90810 0.00244 -0.00007 0.00356 0.00349 1.91159 R15 1.90589 0.00196 -0.00009 0.00467 0.00458 1.91047 R16 1.90499 0.00090 -0.00006 0.00163 0.00157 1.90656 A1 1.98905 0.00034 0.00004 -0.00058 -0.00053 1.98852 A2 2.11823 -0.00074 -0.00010 0.00202 0.00191 2.12014 A3 2.17589 0.00040 0.00007 -0.00143 -0.00137 2.17453 A4 2.24297 0.00094 -0.00004 0.00090 0.00085 2.24382 A5 2.00922 -0.00074 0.00009 -0.00161 -0.00153 2.00770 A6 2.03091 -0.00018 -0.00004 0.00079 0.00074 2.03165 A7 2.07123 -0.00013 -0.00001 0.00026 0.00024 2.07148 A8 2.37504 0.00104 -0.00007 0.00142 0.00135 2.37638 A9 1.83683 -0.00090 0.00008 -0.00166 -0.00158 1.83526 A10 2.16551 -0.00012 0.00016 -0.00666 -0.00650 2.15901 A11 2.05546 0.00102 -0.00005 0.00214 0.00209 2.05754 A12 2.06162 -0.00090 -0.00012 0.00433 0.00420 2.06582 A13 1.92292 0.00086 -0.00004 0.00116 0.00111 1.92403 A14 2.14871 -0.00003 0.00009 -0.00278 -0.00268 2.14603 A15 2.21139 -0.00082 -0.00005 0.00158 0.00154 2.21293 A16 1.99823 -0.00210 -0.00089 -0.01928 -0.02092 1.97731 A17 2.05230 0.00098 -0.00106 -0.01436 -0.01616 2.03614 A18 1.99356 0.00048 -0.00101 -0.01530 -0.01736 1.97620 A19 1.84918 0.00002 -0.00005 0.00120 0.00113 1.85031 A20 2.19803 -0.00010 0.00000 0.00080 0.00076 2.19878 A21 2.23342 0.00010 0.00005 -0.00301 -0.00299 2.23042 A22 1.82663 -0.00030 -0.00002 -0.00005 -0.00007 1.82655 A23 2.07133 -0.00124 0.00004 -0.00178 -0.00175 2.06958 A24 1.97644 -0.00056 -0.00004 0.00109 0.00104 1.97748 D1 0.01668 -0.00047 -0.00020 -0.00199 -0.00219 0.01448 D2 3.08626 -0.00029 -0.00015 -0.01636 -0.01654 3.06973 D3 -3.12912 -0.00021 -0.00009 0.00101 0.00094 -3.12818 D4 -0.05953 -0.00003 -0.00004 -0.01336 -0.01341 -0.07294 D5 -0.00909 0.00008 0.00014 -0.00101 -0.00087 -0.00997 D6 3.13686 -0.00018 0.00002 -0.00414 -0.00412 3.13274 D7 -0.00438 -0.00047 -0.00007 -0.00550 -0.00557 -0.00995 D8 3.12291 0.00088 0.00019 0.00200 0.00218 3.12509 D9 0.01007 0.00049 0.00009 0.00683 0.00692 0.01699 D10 -3.11707 -0.00088 -0.00018 -0.00073 -0.00091 -3.11797 D11 3.12672 -0.00020 -0.00046 0.00151 0.00107 3.12779 D12 0.02321 0.00002 -0.00011 0.00739 0.00728 0.03049 D13 -0.03098 0.00011 -0.00040 0.00255 0.00216 -0.02882 D14 -3.13449 0.00033 -0.00005 0.00842 0.00837 -3.12612 D15 -3.14137 -0.00038 -0.00005 -0.00410 -0.00415 3.13766 D16 -0.01809 0.00004 0.00014 -0.00603 -0.00588 -0.02398 D17 0.01180 -0.00062 -0.00009 -0.00487 -0.00496 0.00684 D18 3.13508 -0.00020 0.00010 -0.00680 -0.00669 3.12839 D19 3.13992 0.00035 0.00011 0.00308 0.00319 -3.14008 D20 0.07227 0.00018 0.00006 0.01763 0.01768 0.08995 D21 -0.01632 0.00064 0.00017 0.00403 0.00419 -0.01213 D22 -3.08396 0.00047 0.00012 0.01858 0.01867 -3.06529 D23 2.90550 0.00035 -0.00307 0.03302 0.03029 2.93579 D24 0.49162 0.00101 0.00073 0.10229 0.10268 0.59430 D25 -0.27430 0.00018 -0.00341 0.02709 0.02401 -0.25029 D26 -2.68818 0.00083 0.00038 0.09635 0.09640 -2.59178 D27 -0.01300 0.00017 0.00008 -0.00221 -0.00214 -0.01514 D28 -3.11882 0.00036 0.00040 0.00354 0.00397 -3.11485 D29 -0.00204 0.00033 -0.00003 0.00366 0.00363 0.00159 D30 -3.12450 -0.00012 -0.00022 0.00573 0.00550 -3.11900 D31 0.00181 -0.00025 -0.00012 -0.00072 -0.00084 0.00097 D32 3.12197 0.00026 0.00010 -0.00299 -0.00288 3.11908 Item Value Threshold Converged? Maximum Force 0.002864 0.002500 NO RMS Force 0.000908 0.001667 YES Maximum Displacement 0.125573 0.010000 NO RMS Displacement 0.020493 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.317309 0.000000 3 C 2.201124 2.636960 0.000000 4 C 3.597859 2.307183 1.403133 0.000000 5 C 2.131053 2.231473 1.411687 2.421423 0.000000 6 N 4.443148 3.565622 2.455898 1.382183 3.716605 7 N 1.373077 3.979611 1.382750 2.584461 2.219307 8 N 1.311608 3.559422 2.290432 3.598308 1.380257 9 N 4.454187 1.348694 2.345780 1.334826 2.706030 10 N 3.439637 1.327867 2.421014 2.818155 1.343463 11 H 1.080586 5.388967 3.231409 4.605372 3.181573 12 H 5.338578 1.085022 3.721157 3.260296 3.216928 13 H 5.383419 3.784033 3.302520 2.009828 4.426669 14 H 4.349735 4.316958 2.695614 2.046110 4.065199 15 H 2.128618 4.786214 2.154006 3.019116 3.205579 6 7 8 9 10 6 N 0.000000 7 N 3.173319 0.000000 8 N 4.746126 2.250970 0.000000 9 N 2.333474 3.703847 4.073155 0.000000 10 N 4.198942 3.511536 2.435389 2.411414 0.000000 11 H 5.318192 2.145319 2.120669 5.522956 4.454102 12 H 4.390673 5.062762 4.467478 2.057826 2.054740 13 H 1.011569 4.149187 5.571963 2.442676 4.666402 14 H 1.010976 3.003137 4.888346 3.179026 4.768068 15 H 3.168615 1.008907 3.208704 4.287551 4.462540 11 12 13 14 15 11 H 0.000000 12 H 6.397445 0.000000 13 H 6.289592 4.413704 0.000000 14 H 5.093024 5.210022 1.688788 0.000000 15 H 2.533004 5.867924 4.164508 2.742228 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381422 -0.550522 -0.008663 2 6 0 -1.307309 1.692785 -0.008818 3 6 0 0.181309 -0.483812 -0.008816 4 6 0 -1.215902 -0.612586 -0.008965 5 6 0 0.742461 0.811244 0.019446 6 7 0 -1.874134 -1.827241 -0.051091 7 7 0 1.262292 -1.346030 -0.016134 8 7 0 2.120586 0.734567 0.020068 9 7 0 -1.945909 0.504896 -0.018141 10 7 0 -0.001132 1.930155 0.019269 11 1 0 3.375194 -0.974589 -0.024467 12 1 0 -1.955398 2.562644 -0.033261 13 1 0 -2.863759 -1.752902 0.144835 14 1 0 -1.430304 -2.600508 0.425508 15 1 0 1.250454 -2.351739 -0.095518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3867412 1.5391812 0.9366598 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.2319080686 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -467.305109303 A.U. after 12 cycles Convg = 0.2997D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002408860 RMS 0.000738908 Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 1.55D-01 DXMaxT set to 7.48D-01 Eigenvalues --- 0.00610 0.01773 0.02121 0.02228 0.02248 Eigenvalues --- 0.02268 0.02420 0.02428 0.02472 0.02571 Eigenvalues --- 0.03742 0.05073 0.15758 0.15905 0.16046 Eigenvalues --- 0.16125 0.16719 0.23008 0.24573 0.24937 Eigenvalues --- 0.25638 0.26361 0.26685 0.40911 0.43172 Eigenvalues --- 0.44278 0.44583 0.49810 0.50220 0.51101 Eigenvalues --- 0.51960 0.52700 0.53437 0.55124 0.56882 Eigenvalues --- 0.57144 0.61232 0.64271 0.677451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.390 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01291906 RMS(Int)= 0.00027972 Iteration 2 RMS(Cart)= 0.00027113 RMS(Int)= 0.00002697 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002697 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59474 0.00117 0.00000 0.00184 0.00184 2.59658 R2 2.47858 -0.00132 0.00000 -0.00185 -0.00185 2.47673 R3 2.04201 0.00157 0.00000 0.00359 0.00359 2.04560 R4 2.54866 0.00061 0.00000 0.00197 0.00197 2.55064 R5 2.50931 0.00034 0.00000 -0.00039 -0.00039 2.50892 R6 2.05039 0.00205 0.00000 0.00473 0.00473 2.05512 R7 2.65154 0.00016 0.00000 -0.00029 -0.00030 2.65124 R8 2.66770 -0.00125 0.00000 -0.00179 -0.00180 2.66590 R9 2.61302 0.00197 0.00000 0.00249 0.00249 2.61551 R10 2.61195 -0.00021 0.00000 0.00403 0.00403 2.61597 R11 2.52246 0.00055 0.00000 -0.00027 -0.00027 2.52218 R12 2.60831 0.00241 0.00000 0.00271 0.00270 2.61101 R13 2.53878 0.00111 0.00000 0.00232 0.00232 2.54109 R14 1.91159 0.00174 0.00000 0.00432 0.00432 1.91591 R15 1.91047 0.00087 0.00000 0.00331 0.00331 1.91378 R16 1.90656 0.00027 0.00000 0.00109 0.00109 1.90764 A1 1.98852 0.00043 0.00000 0.00157 0.00157 1.99009 A2 2.12014 -0.00099 0.00000 -0.00441 -0.00441 2.11573 A3 2.17453 0.00056 0.00000 0.00284 0.00284 2.17737 A4 2.24382 0.00051 0.00000 0.00203 0.00201 2.24583 A5 2.00770 -0.00037 0.00000 -0.00197 -0.00200 2.00569 A6 2.03165 -0.00013 0.00000 0.00002 -0.00001 2.03164 A7 2.07148 -0.00013 0.00000 -0.00079 -0.00079 2.07069 A8 2.37638 0.00049 0.00000 0.00152 0.00152 2.37790 A9 1.83526 -0.00036 0.00000 -0.00070 -0.00070 1.83455 A10 2.15901 0.00037 0.00000 -0.00192 -0.00192 2.15708 A11 2.05754 0.00068 0.00000 0.00266 0.00266 2.06020 A12 2.06582 -0.00105 0.00000 -0.00089 -0.00089 2.06493 A13 1.92403 0.00053 0.00000 0.00172 0.00171 1.92574 A14 2.14603 0.00045 0.00000 0.00065 0.00065 2.14668 A15 2.21293 -0.00097 0.00000 -0.00227 -0.00227 2.21065 A16 1.97731 -0.00145 0.00000 -0.01514 -0.01524 1.96207 A17 2.03614 0.00081 0.00000 -0.00085 -0.00094 2.03519 A18 1.97620 0.00039 0.00000 -0.00380 -0.00394 1.97226 A19 1.85031 -0.00025 0.00000 -0.00091 -0.00093 1.84938 A20 2.19878 0.00004 0.00000 0.00085 0.00083 2.19961 A21 2.23042 0.00022 0.00000 -0.00090 -0.00092 2.22950 A22 1.82655 -0.00035 0.00000 -0.00160 -0.00161 1.82495 A23 2.06958 -0.00095 0.00000 -0.00320 -0.00319 2.06639 A24 1.97748 -0.00056 0.00000 -0.00144 -0.00143 1.97605 D1 0.01448 -0.00027 0.00000 -0.00334 -0.00334 0.01115 D2 3.06973 -0.00021 0.00000 -0.01462 -0.01463 3.05510 D3 -3.12818 -0.00016 0.00000 -0.00199 -0.00198 -3.13016 D4 -0.07294 -0.00010 0.00000 -0.01327 -0.01327 -0.08621 D5 -0.00997 0.00002 0.00000 -0.00124 -0.00124 -0.01120 D6 3.13274 -0.00009 0.00000 -0.00264 -0.00264 3.13010 D7 -0.00995 -0.00036 0.00000 -0.00636 -0.00636 -0.01631 D8 3.12509 0.00066 0.00000 0.00872 0.00872 3.13381 D9 0.01699 0.00037 0.00000 0.00650 0.00651 0.02350 D10 -3.11797 -0.00067 0.00000 -0.00875 -0.00875 -3.12672 D11 3.12779 -0.00018 0.00000 -0.00315 -0.00315 3.12463 D12 0.03049 -0.00002 0.00000 0.00080 0.00080 0.03129 D13 -0.02882 0.00001 0.00000 -0.00045 -0.00045 -0.02927 D14 -3.12612 0.00017 0.00000 0.00350 0.00350 -3.12262 D15 3.13766 -0.00025 0.00000 -0.00541 -0.00542 3.13224 D16 -0.02398 0.00006 0.00000 -0.00034 -0.00034 -0.02432 D17 0.00684 -0.00039 0.00000 -0.00737 -0.00737 -0.00053 D18 3.12839 -0.00008 0.00000 -0.00230 -0.00229 3.12610 D19 -3.14008 0.00022 0.00000 0.00383 0.00383 -3.13625 D20 0.08995 0.00017 0.00000 0.01527 0.01526 0.10521 D21 -0.01213 0.00039 0.00000 0.00628 0.00628 -0.00585 D22 -3.06529 0.00034 0.00000 0.01772 0.01771 -3.04758 D23 2.93579 0.00027 0.00000 0.03226 0.03230 2.96809 D24 0.59430 0.00039 0.00000 0.05603 0.05598 0.65028 D25 -0.25029 0.00015 0.00000 0.02837 0.02842 -0.22188 D26 -2.59178 0.00027 0.00000 0.05214 0.05210 -2.53968 D27 -0.01514 0.00015 0.00000 0.00210 0.00209 -0.01305 D28 -3.11485 0.00027 0.00000 0.00587 0.00586 -3.10899 D29 0.00159 0.00023 0.00000 0.00536 0.00536 0.00695 D30 -3.11900 -0.00011 0.00000 -0.00000 0.00001 -3.11900 D31 0.00097 -0.00020 0.00000 -0.00286 -0.00286 -0.00189 D32 3.11908 0.00019 0.00000 0.00313 0.00313 3.12221 Item Value Threshold Converged? Maximum Force 0.002409 0.002500 YES RMS Force 0.000739 0.001667 YES Maximum Displacement 0.070767 0.010000 NO RMS Displacement 0.012928 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.316795 0.000000 3 C 2.202184 2.636635 0.000000 4 C 3.598954 2.305768 1.402977 0.000000 5 C 2.130120 2.231274 1.410735 2.419900 0.000000 6 N 4.444982 3.566622 2.456370 1.384313 3.716470 7 N 1.374051 3.980363 1.384067 2.586326 2.218988 8 N 1.310631 3.560076 2.292178 3.599441 1.381687 9 N 4.456554 1.349739 2.347397 1.334682 2.707548 10 N 3.439391 1.327661 2.421670 2.817553 1.344689 11 H 1.082483 5.390739 3.233269 4.607204 3.183394 12 H 5.340652 1.087524 3.723433 3.260941 3.219542 13 H 5.385806 3.770311 3.300023 2.003674 4.420123 14 H 4.370937 4.312474 2.708298 2.048843 4.072651 15 H 2.130446 4.786712 2.155253 3.021636 3.205111 6 7 8 9 10 6 N 0.000000 7 N 3.174775 0.000000 8 N 4.748344 2.252130 0.000000 9 N 2.334572 3.706791 4.076426 0.000000 10 N 4.200461 3.512874 2.436376 2.413335 0.000000 11 H 5.319592 2.145179 2.122978 5.526705 4.456760 12 H 4.393405 5.066175 4.470551 2.059462 2.056592 13 H 1.013854 4.153651 5.570448 2.426839 4.656519 14 H 1.012730 3.027381 4.902988 3.171725 4.770006 15 H 3.170235 1.009482 3.209955 4.290239 4.463655 11 12 13 14 15 11 H 0.000000 12 H 6.402035 0.000000 13 H 6.293663 4.398522 0.000000 14 H 5.115844 5.203058 1.689963 0.000000 15 H 2.532404 5.871049 4.173498 2.776752 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382508 -0.549820 -0.007388 2 6 0 -1.306243 1.692460 -0.011898 3 6 0 0.181293 -0.484481 -0.008783 4 6 0 -1.215917 -0.611532 -0.006867 5 6 0 0.742664 0.809472 0.018085 6 7 0 -1.874390 -1.828400 -0.051253 7 7 0 1.263545 -1.347181 -0.019849 8 7 0 2.122295 0.734341 0.023853 9 7 0 -1.947462 0.504768 -0.016426 10 7 0 -0.000388 1.930214 0.018100 11 1 0 3.376678 -0.977783 -0.022975 12 1 0 -1.956289 2.564180 -0.027853 13 1 0 -2.869531 -1.735979 0.119196 14 1 0 -1.453529 -2.590984 0.465433 15 1 0 1.251647 -2.352222 -0.113678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3869868 1.5371744 0.9360747 160 basis functions, 300 primitive gaussians, 160 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.0435957120 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -467.305216795 A.U. after 11 cycles Convg = 0.9076D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001425595 RMS 0.000316561 Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 9.79D-02 DXMaxT set to 7.48D-01 Eigenvalues --- 0.00583 0.01816 0.02094 0.02222 0.02248 Eigenvalues --- 0.02266 0.02418 0.02422 0.02469 0.02560 Eigenvalues --- 0.03746 0.05028 0.14956 0.15864 0.16037 Eigenvalues --- 0.16219 0.16224 0.22739 0.24631 0.24742 Eigenvalues --- 0.25250 0.25968 0.26513 0.39413 0.42420 Eigenvalues --- 0.43631 0.44285 0.49117 0.50220 0.50823 Eigenvalues --- 0.51626 0.52797 0.53383 0.54298 0.56079 Eigenvalues --- 0.57139 0.61178 0.64583 0.688431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.254 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.24165 -0.24165 Cosine: 0.957 > 0.500 Length: 1.045 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00220436 RMS(Int)= 0.00000807 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59658 0.00050 0.00044 0.00082 0.00127 2.59785 R2 2.47673 -0.00055 -0.00045 -0.00097 -0.00142 2.47532 R3 2.04560 0.00028 0.00087 0.00034 0.00120 2.04680 R4 2.55064 0.00015 0.00048 -0.00010 0.00038 2.55102 R5 2.50892 0.00028 -0.00009 0.00058 0.00049 2.50940 R6 2.05512 0.00036 0.00114 0.00037 0.00151 2.05663 R7 2.65124 -0.00004 -0.00007 -0.00006 -0.00013 2.65111 R8 2.66590 -0.00090 -0.00043 -0.00182 -0.00226 2.66364 R9 2.61551 0.00088 0.00060 0.00142 0.00202 2.61753 R10 2.61597 -0.00069 0.00097 -0.00140 -0.00042 2.61555 R11 2.52218 0.00062 -0.00007 0.00131 0.00124 2.52342 R12 2.61101 0.00143 0.00065 0.00244 0.00309 2.61410 R13 2.54109 0.00024 0.00056 -0.00001 0.00055 2.54165 R14 1.91591 0.00019 0.00104 0.00000 0.00105 1.91695 R15 1.91378 -0.00030 0.00080 -0.00066 0.00014 1.91392 R16 1.90764 -0.00022 0.00026 -0.00041 -0.00015 1.90749 A1 1.99009 0.00015 0.00038 0.00054 0.00092 1.99101 A2 2.11573 -0.00047 -0.00107 -0.00223 -0.00329 2.11244 A3 2.17737 0.00033 0.00069 0.00169 0.00237 2.17974 A4 2.24583 -0.00001 0.00048 0.00009 0.00057 2.24639 A5 2.00569 -0.00001 -0.00048 -0.00007 -0.00057 2.00513 A6 2.03164 0.00002 -0.00000 -0.00001 -0.00003 2.03161 A7 2.07069 -0.00002 -0.00019 -0.00016 -0.00035 2.07033 A8 2.37790 -0.00005 0.00037 -0.00024 0.00013 2.37803 A9 1.83455 0.00007 -0.00017 0.00039 0.00022 1.83477 A10 2.15708 0.00043 -0.00046 0.00213 0.00166 2.15875 A11 2.06020 0.00012 0.00064 -0.00005 0.00060 2.06080 A12 2.06493 -0.00055 -0.00022 -0.00210 -0.00231 2.06261 A13 1.92574 0.00007 0.00041 0.00012 0.00053 1.92627 A14 2.14668 0.00038 0.00016 0.00120 0.00136 2.14804 A15 2.21065 -0.00045 -0.00055 -0.00131 -0.00186 2.20879 A16 1.96207 -0.00029 -0.00368 0.00088 -0.00283 1.95924 A17 2.03519 0.00010 -0.00023 0.00164 0.00139 2.03658 A18 1.97226 0.00008 -0.00095 0.00124 0.00026 1.97252 A19 1.84938 -0.00016 -0.00022 -0.00063 -0.00086 1.84852 A20 2.19961 0.00003 0.00020 -0.00028 -0.00009 2.19952 A21 2.22950 0.00012 -0.00022 0.00056 0.00032 2.22982 A22 1.82495 -0.00012 -0.00039 -0.00042 -0.00081 1.82414 A23 2.06639 -0.00029 -0.00077 -0.00033 -0.00110 2.06529 A24 1.97605 -0.00018 -0.00035 -0.00070 -0.00104 1.97501 D1 0.01115 -0.00002 -0.00081 0.00100 0.00019 0.01134 D2 3.05510 -0.00012 -0.00353 -0.00254 -0.00608 3.04902 D3 -3.13016 -0.00003 -0.00048 -0.00012 -0.00059 -3.13076 D4 -0.08621 -0.00013 -0.00321 -0.00366 -0.00686 -0.09308 D5 -0.01120 0.00001 -0.00030 -0.00001 -0.00031 -0.01151 D6 3.13010 0.00001 -0.00064 0.00115 0.00051 3.13061 D7 -0.01631 -0.00008 -0.00154 0.00055 -0.00098 -0.01729 D8 3.13381 0.00013 0.00211 0.00056 0.00267 3.13648 D9 0.02350 0.00008 0.00157 -0.00127 0.00030 0.02380 D10 -3.12672 -0.00014 -0.00211 -0.00128 -0.00339 -3.13012 D11 3.12463 -0.00008 -0.00076 -0.00209 -0.00286 3.12178 D12 0.03129 -0.00001 0.00019 -0.00169 -0.00150 0.02979 D13 -0.02927 -0.00008 -0.00011 -0.00319 -0.00330 -0.03257 D14 -3.12262 -0.00001 0.00085 -0.00279 -0.00194 -3.12456 D15 3.13224 -0.00002 -0.00131 0.00079 -0.00052 3.13172 D16 -0.02432 0.00001 -0.00008 0.00097 0.00089 -0.02343 D17 -0.00053 -0.00002 -0.00178 0.00158 -0.00021 -0.00074 D18 3.12610 0.00001 -0.00055 0.00175 0.00120 3.12730 D19 -3.13625 0.00003 0.00093 -0.00049 0.00043 -3.13582 D20 0.10521 0.00014 0.00369 0.00319 0.00688 0.11209 D21 -0.00585 0.00003 0.00152 -0.00149 0.00003 -0.00582 D22 -3.04758 0.00014 0.00428 0.00219 0.00647 -3.04111 D23 2.96809 -0.00002 0.00781 -0.00540 0.00242 2.97050 D24 0.65028 0.00007 0.01353 -0.00991 0.00361 0.65389 D25 -0.22188 -0.00007 0.00687 -0.00574 0.00113 -0.22074 D26 -2.53968 0.00002 0.01259 -0.01025 0.00233 -2.53735 D27 -0.01305 0.00005 0.00050 0.00101 0.00151 -0.01154 D28 -3.10899 0.00008 0.00142 0.00127 0.00268 -3.10631 D29 0.00695 0.00001 0.00130 -0.00099 0.00031 0.00726 D30 -3.11900 -0.00003 0.00000 -0.00120 -0.00119 -3.12019 D31 -0.00189 -0.00004 -0.00069 0.00044 -0.00025 -0.00214 D32 3.12221 0.00001 0.00076 0.00067 0.00142 3.12363 Item Value Threshold Converged? Maximum Force 0.001426 0.002500 YES RMS Force 0.000317 0.001667 YES Maximum Displacement 0.006460 0.010000 YES RMS Displacement 0.002205 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.3741 -DE/DX = 0.0005 ! ! R2 R(1,8) 1.3106 -DE/DX = -0.0005 ! ! R3 R(1,11) 1.0825 -DE/DX = 0.0003 ! ! R4 R(2,9) 1.3497 -DE/DX = 0.0001 ! ! R5 R(2,10) 1.3277 -DE/DX = 0.0003 ! ! R6 R(2,12) 1.0875 -DE/DX = 0.0004 ! ! R7 R(3,4) 1.403 -DE/DX = 0.0 ! ! R8 R(3,5) 1.4107 -DE/DX = -0.0009 ! ! R9 R(3,7) 1.3841 -DE/DX = 0.0009 ! ! R10 R(4,6) 1.3843 -DE/DX = -0.0007 ! ! R11 R(4,9) 1.3347 -DE/DX = 0.0006 ! ! R12 R(5,8) 1.3817 -DE/DX = 0.0014 ! ! R13 R(5,10) 1.3447 -DE/DX = 0.0002 ! ! R14 R(6,13) 1.0139 -DE/DX = 0.0002 ! ! R15 R(6,14) 1.0127 -DE/DX = -0.0003 ! ! R16 R(7,15) 1.0095 -DE/DX = -0.0002 ! ! A1 A(7,1,8) 114.0236 -DE/DX = 0.0001 ! ! A2 A(7,1,11) 121.2224 -DE/DX = -0.0005 ! ! A3 A(8,1,11) 124.754 -DE/DX = 0.0003 ! ! A4 A(9,2,10) 128.6763 -DE/DX = 0.0 ! ! A5 A(9,2,12) 114.9178 -DE/DX = 0.0 ! ! A6 A(10,2,12) 116.4043 -DE/DX = 0.0 ! ! A7 A(4,3,5) 118.6415 -DE/DX = 0.0 ! ! A8 A(4,3,7) 136.2437 -DE/DX = -0.0001 ! ! A9 A(5,3,7) 105.1121 -DE/DX = 0.0001 ! ! A10 A(3,4,6) 123.5918 -DE/DX = 0.0004 ! ! A11 A(3,4,9) 118.0409 -DE/DX = 0.0001 ! ! A12 A(6,4,9) 118.3116 -DE/DX = -0.0006 ! ! A13 A(3,5,8) 110.3369 -DE/DX = 0.0001 ! ! A14 A(3,5,10) 122.9957 -DE/DX = 0.0004 ! ! A15 A(8,5,10) 126.6611 -DE/DX = -0.0004 ! ! A16 A(4,6,13) 112.4183 -DE/DX = -0.0003 ! ! A17 A(4,6,14) 116.608 -DE/DX = 0.0001 ! ! A18 A(13,6,14) 113.0023 -DE/DX = 0.0001 ! ! A19 A(1,7,3) 105.9617 -DE/DX = -0.0002 ! ! A20 A(1,7,15) 126.0286 -DE/DX = 0.0 ! ! A21 A(3,7,15) 127.7409 -DE/DX = 0.0001 ! ! A22 A(1,8,5) 104.5618 -DE/DX = -0.0001 ! ! A23 A(2,9,4) 118.3954 -DE/DX = -0.0003 ! ! A24 A(2,10,5) 113.2194 -DE/DX = -0.0002 ! ! D1 D(8,1,7,3) 0.6387 -DE/DX = 0.0 ! ! D2 D(8,1,7,15) 175.0442 -DE/DX = -0.0001 ! ! D3 D(11,1,7,3) -179.3452 -DE/DX = 0.0 ! ! D4 D(11,1,7,15) -4.9397 -DE/DX = -0.0001 ! ! D5 D(7,1,8,5) -0.6419 -DE/DX = 0.0 ! ! D6 D(11,1,8,5) 179.3413 -DE/DX = 0.0 ! ! D7 D(10,2,9,4) -0.9342 -DE/DX = -0.0001 ! ! D8 D(12,2,9,4) 179.5541 -DE/DX = 0.0001 ! ! D9 D(9,2,10,5) 1.3465 -DE/DX = 0.0001 ! ! D10 D(12,2,10,5) -179.148 -DE/DX = -0.0001 ! ! D11 D(5,3,4,6) 179.0283 -DE/DX = -0.0001 ! ! D12 D(5,3,4,9) 1.7928 -DE/DX = 0.0 ! ! D13 D(7,3,4,6) -1.6773 -DE/DX = -0.0001 ! ! D14 D(7,3,4,9) -178.9128 -DE/DX = 0.0 ! ! D15 D(4,3,5,8) 179.4641 -DE/DX = 0.0 ! ! D16 D(4,3,5,10) -1.3932 -DE/DX = 0.0 ! ! D17 D(7,3,5,8) -0.0304 -DE/DX = 0.0 ! ! D18 D(7,3,5,10) 179.1122 -DE/DX = 0.0 ! ! D19 D(4,3,7,1) -179.6938 -DE/DX = 0.0 ! ! D20 D(4,3,7,15) 6.028 -DE/DX = 0.0001 ! ! D21 D(5,3,7,1) -0.3352 -DE/DX = 0.0 ! ! D22 D(5,3,7,15) -174.6134 -DE/DX = 0.0001 ! ! D23 D(3,4,6,13) 170.0589 -DE/DX = 0.0 ! ! D24 D(3,4,6,14) 37.2585 -DE/DX = 0.0001 ! ! D25 D(9,4,6,13) -12.7126 -DE/DX = -0.0001 ! ! D26 D(9,4,6,14) -145.513 -DE/DX = 0.0 ! ! D27 D(3,4,9,2) -0.7475 -DE/DX = 0.0 ! ! D28 D(6,4,9,2) -178.1319 -DE/DX = 0.0001 ! ! D29 D(3,5,8,1) 0.3982 -DE/DX = 0.0 ! ! D30 D(10,5,8,1) -178.7054 -DE/DX = 0.0 ! ! D31 D(3,5,10,2) -0.1083 -DE/DX = 0.0 ! ! D32 D(8,5,10,2) 178.8896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.316795 0.000000 3 C 2.202184 2.636635 0.000000 4 C 3.598954 2.305768 1.402977 0.000000 5 C 2.130120 2.231274 1.410735 2.419900 0.000000 6 N 4.444982 3.566622 2.456370 1.384313 3.716470 7 N 1.374051 3.980363 1.384067 2.586326 2.218988 8 N 1.310631 3.560076 2.292178 3.599441 1.381687 9 N 4.456554 1.349739 2.347397 1.334682 2.707548 10 N 3.439391 1.327661 2.421670 2.817553 1.344689 11 H 1.082483 5.390739 3.233269 4.607204 3.183394 12 H 5.340652 1.087524 3.723433 3.260941 3.219542 13 H 5.385806 3.770311 3.300023 2.003674 4.420123 14 H 4.370937 4.312474 2.708298 2.048843 4.072651 15 H 2.130446 4.786712 2.155253 3.021636 3.205111 6 7 8 9 10 6 N 0.000000 7 N 3.174775 0.000000 8 N 4.748344 2.252130 0.000000 9 N 2.334572 3.706791 4.076426 0.000000 10 N 4.200461 3.512874 2.436376 2.413335 0.000000 11 H 5.319592 2.145179 2.122978 5.526705 4.456760 12 H 4.393405 5.066175 4.470551 2.059462 2.056592 13 H 1.013854 4.153651 5.570448 2.426839 4.656519 14 H 1.012730 3.027381 4.902988 3.171725 4.770006 15 H 3.170235 1.009482 3.209955 4.290239 4.463655 11 12 13 14 15 11 H 0.000000 12 H 6.402035 0.000000 13 H 6.293663 4.398522 0.000000 14 H 5.115844 5.203058 1.689963 0.000000 15 H 2.532404 5.871049 4.173498 2.776752 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382508 -0.549820 -0.007388 2 6 0 -1.306243 1.692460 -0.011898 3 6 0 0.181293 -0.484481 -0.008783 4 6 0 -1.215917 -0.611532 -0.006867 5 6 0 0.742664 0.809472 0.018085 6 7 0 -1.874390 -1.828400 -0.051253 7 7 0 1.263545 -1.347181 -0.019849 8 7 0 2.122295 0.734341 0.023853 9 7 0 -1.947462 0.504768 -0.016426 10 7 0 -0.000388 1.930214 0.018100 11 1 0 3.376678 -0.977783 -0.022975 12 1 0 -1.956289 2.564180 -0.027853 13 1 0 -2.869531 -1.735979 0.119196 14 1 0 -1.453529 -2.590984 0.465433 15 1 0 1.251647 -2.352222 -0.113678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3869868 1.5371744 0.9360747 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41218 -14.36501 -14.32589 -14.32578 -14.31874 Alpha occ. eigenvalues -- -10.28122 -10.26962 -10.24467 -10.24206 -10.23474 Alpha occ. eigenvalues -- -1.03687 -0.97934 -0.93637 -0.89049 -0.85486 Alpha occ. eigenvalues -- -0.77189 -0.66649 -0.65178 -0.62846 -0.58519 Alpha occ. eigenvalues -- -0.53979 -0.51863 -0.50772 -0.46650 -0.45575 Alpha occ. eigenvalues -- -0.45551 -0.41233 -0.40033 -0.35750 -0.30361 Alpha occ. eigenvalues -- -0.29778 -0.27947 -0.26253 -0.24742 -0.23135 Alpha virt. eigenvalues -- -0.02929 0.00267 0.03683 0.04809 0.08906 Alpha virt. eigenvalues -- 0.12195 0.12871 0.16136 0.16758 0.19249 Alpha virt. eigenvalues -- 0.22256 0.24602 0.26738 0.28537 0.32817 Alpha virt. eigenvalues -- 0.35384 0.36772 0.38854 0.44470 0.47221 Alpha virt. eigenvalues -- 0.50568 0.53030 0.53930 0.55272 0.58482 Alpha virt. eigenvalues -- 0.58872 0.60336 0.62762 0.63170 0.63879 Alpha virt. eigenvalues -- 0.66486 0.67249 0.68325 0.69367 0.69409 Alpha virt. eigenvalues -- 0.75284 0.77377 0.78430 0.81173 0.82090 Alpha virt. eigenvalues -- 0.82489 0.83664 0.84442 0.85335 0.87420 Alpha virt. eigenvalues -- 0.88182 0.89359 0.92370 0.93601 0.94665 Alpha virt. eigenvalues -- 0.98439 0.99694 1.01462 1.09158 1.14145 Alpha virt. eigenvalues -- 1.16046 1.22500 1.26299 1.28409 1.29325 Alpha virt. eigenvalues -- 1.32550 1.36544 1.38972 1.41523 1.43766 Alpha virt. eigenvalues -- 1.45558 1.47862 1.50569 1.51774 1.52030 Alpha virt. eigenvalues -- 1.59646 1.61052 1.67372 1.75090 1.76616 Alpha virt. eigenvalues -- 1.77105 1.80330 1.82371 1.86377 1.94602 Alpha virt. eigenvalues -- 1.95664 2.00464 2.05344 2.08000 2.08700 Alpha virt. eigenvalues -- 2.12341 2.16998 2.18346 2.22092 2.23461 Alpha virt. eigenvalues -- 2.25583 2.26549 2.31127 2.34804 2.37595 Alpha virt. eigenvalues -- 2.41420 2.43366 2.47395 2.48581 2.50831 Alpha virt. eigenvalues -- 2.56503 2.59956 2.62987 2.64084 2.64479 Alpha virt. eigenvalues -- 2.69993 2.75476 2.75674 2.87450 2.88433 Alpha virt. eigenvalues -- 2.95719 3.01188 3.11246 3.25464 3.44427 Alpha virt. eigenvalues -- 3.83306 3.99666 4.02501 4.06601 4.18381 Alpha virt. eigenvalues -- 4.20482 4.29887 4.32667 4.44880 4.66539 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.234033 2 C 0.153639 3 C 0.323629 4 C 0.464600 5 C 0.395671 6 N -0.770666 7 N -0.699163 8 N -0.458634 9 N -0.492878 10 N -0.467251 11 H 0.170896 12 H 0.148246 13 H 0.342634 14 H 0.318985 15 H 0.336259 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.404930 2 C 0.301885 3 C 0.323629 4 C 0.464600 5 C 0.395671 6 N -0.109047 7 N -0.362905 8 N -0.458634 9 N -0.492878 10 N -0.467251 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1174.3447 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1672 Y= -6.7024 Z= 0.8508 Tot= 6.7582 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H5N5\MILO\21-Dec-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\adenine_3447\\0,1\C,0.4149843948,2.407 2548966,-0.1077508383\C,1.03678125,-1.8443124635,0.3072929725\C,-0.372 7464934,0.3510541703,-0.074077665\C,-1.0257969944,-0.8906289549,-0.083 6329658\C,1.0256305971,0.3782166181,0.1102527975\N,-2.3939797274,-1.03 52610438,-0.2368664069\N,-0.7435690346,1.6767451275,-0.2178694928\N,1. 48895943,1.6795179474,0.078610813\N,-0.2921918589,-1.9869626219,0.1194 73057\N,1.760293824,-0.7311161577,0.3047753102\H,0.405473233,3.4876935 396,-0.1735682402\H,1.5780600493,-2.7725304892,0.4750352194\H,-2.66707 64666,-2.0011226384,-0.3797984613\H,-2.848659822,-0.3964446768,-0.8778 047477\H,-1.6775019504,2.0524359051,-0.2932325389\\Version=IA64L-G03Re vC.02\State=1-A\HF=-467.3052168\RMSD=9.076e-09\RMSF=6.777e-04\Dipole=- 2.3761638,0.9113099,-0.7700979\PG=C01 [X(C5H5N5)]\\@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 6 minutes 14.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 13:30:43 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3997.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5525. 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-Dec-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 ------------------------------------------------- ------------ adenine_3447 ------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.4149843948,2.4072548966,-0.1077508383 C,0,1.03678125,-1.8443124635,0.3072929725 C,0,-0.3727464934,0.3510541703,-0.074077665 C,0,-1.0257969944,-0.8906289549,-0.0836329658 C,0,1.0256305971,0.3782166181,0.1102527975 N,0,-2.3939797274,-1.0352610438,-0.2368664069 N,0,-0.7435690346,1.6767451275,-0.2178694928 N,0,1.48895943,1.6795179474,0.078610813 N,0,-0.2921918589,-1.9869626219,0.119473057 N,0,1.760293824,-0.7311161577,0.3047753102 H,0,0.405473233,3.4876935396,-0.1735682402 H,0,1.5780600493,-2.7725304892,0.4750352194 H,0,-2.6670764666,-2.0011226384,-0.3797984613 H,0,-2.848659822,-0.3964446768,-0.8778047477 H,0,-1.6775019504,2.0524359051,-0.2932325389 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.316795 0.000000 3 C 2.202184 2.636635 0.000000 4 C 3.598954 2.305768 1.402977 0.000000 5 C 2.130120 2.231274 1.410735 2.419900 0.000000 6 N 4.444982 3.566622 2.456370 1.384313 3.716470 7 N 1.374051 3.980363 1.384067 2.586326 2.218988 8 N 1.310631 3.560076 2.292178 3.599441 1.381687 9 N 4.456554 1.349739 2.347397 1.334682 2.707548 10 N 3.439391 1.327661 2.421670 2.817553 1.344689 11 H 1.082483 5.390739 3.233269 4.607204 3.183394 12 H 5.340652 1.087524 3.723433 3.260941 3.219542 13 H 5.385806 3.770311 3.300023 2.003674 4.420123 14 H 4.370937 4.312474 2.708298 2.048843 4.072651 15 H 2.130446 4.786712 2.155253 3.021636 3.205111 6 7 8 9 10 6 N 0.000000 7 N 3.174775 0.000000 8 N 4.748344 2.252130 0.000000 9 N 2.334572 3.706791 4.076426 0.000000 10 N 4.200461 3.512874 2.436376 2.413335 0.000000 11 H 5.319592 2.145179 2.122978 5.526705 4.456760 12 H 4.393405 5.066175 4.470551 2.059462 2.056592 13 H 1.013854 4.153651 5.570448 2.426839 4.656519 14 H 1.012730 3.027381 4.902988 3.171725 4.770006 15 H 3.170235 1.009482 3.209955 4.290239 4.463655 11 12 13 14 15 11 H 0.000000 12 H 6.402035 0.000000 13 H 6.293663 4.398522 0.000000 14 H 5.115844 5.203058 1.689963 0.000000 15 H 2.532404 5.871049 4.173498 2.776752 0.000000 Framework group C1[X(C5H5N5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382508 -0.549820 -0.007388 2 6 0 -1.306243 1.692460 -0.011898 3 6 0 0.181293 -0.484481 -0.008783 4 6 0 -1.215917 -0.611532 -0.006867 5 6 0 0.742664 0.809472 0.018085 6 7 0 -1.874390 -1.828400 -0.051253 7 7 0 1.263545 -1.347181 -0.019849 8 7 0 2.122295 0.734341 0.023853 9 7 0 -1.947462 0.504768 -0.016426 10 7 0 -0.000388 1.930214 0.018100 11 1 0 3.376678 -0.977783 -0.022975 12 1 0 -1.956289 2.564180 -0.027853 13 1 0 -2.869531 -1.735979 0.119196 14 1 0 -1.453529 -2.590984 0.465433 15 1 0 1.251647 -2.352222 -0.113678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3869868 1.5371744 0.9360747 115 basis functions, 180 primitive gaussians, 115 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.0435957120 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -464.218523063 A.U. after 12 cycles Convg = 0.8078D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 115 NOA= 35 NOB= 35 NVA= 80 NVB= 80 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 82.4172 Anisotropy = 91.1821 XX= 13.3249 YX= -15.9967 ZX= 0.0545 XY= 5.5184 YY= 90.9000 ZY= -1.7999 XZ= 3.1101 YZ= -3.8367 ZZ= 143.0265 Eigenvalues: 12.9578 91.0884 143.2052 2 C Isotropic = 69.7835 Anisotropy = 119.1950 XX= 50.2364 YX= 34.8449 ZX= -2.1018 XY= 31.2493 YY= 9.8689 ZY= 0.0683 XZ= 2.7956 YZ= -0.7312 ZZ= 149.2453 Eigenvalues: -8.6720 68.7757 149.2468 3 C Isotropic = 107.3408 Anisotropy = 108.7558 XX= 72.7387 YX= 16.8571 ZX= 0.7339 XY= 14.0913 YY= 69.9131 ZY= -2.9361 XZ= -2.3297 YZ= -11.0328 ZZ= 179.3707 Eigenvalues: 55.6135 86.5642 179.8447 4 C Isotropic = 75.8257 Anisotropy = 123.8722 XX= 36.7855 YX= 9.4366 ZX= -0.9053 XY= -30.1966 YY= 32.4678 ZY= 2.8245 XZ= -7.2618 YZ= 1.2889 ZZ= 158.2238 Eigenvalues: 24.0174 45.0526 158.4072 5 C Isotropic = 65.7945 Anisotropy = 118.9490 XX= 16.9495 YX= -4.2908 ZX= -1.1728 XY= 4.3118 YY= 35.3819 ZY= -1.0873 XZ= -2.2235 YZ= -1.8103 ZZ= 145.0522 Eigenvalues: 16.9270 35.3627 145.0938 6 N Isotropic = 207.3202 Anisotropy = 69.8152 XX= 202.0009 YX= 32.0809 ZX= -6.3278 XY= 47.2915 YY= 222.6006 ZY= 1.2602 XZ= 9.0462 YZ= 10.8748 ZZ= 197.3592 Eigenvalues: 171.0316 197.0654 253.8637 7 N Isotropic = 151.3548 Anisotropy = 81.5066 XX= 160.4612 YX= 24.7363 ZX= 1.7224 XY= 35.1806 YY= 88.2252 ZY= -6.6773 XZ= 3.7790 YZ= -4.5512 ZZ= 205.3779 Eigenvalues: 77.1164 171.2555 205.6925 8 N Isotropic = 23.3834 Anisotropy = 351.8852 XX= -119.0372 YX= 70.7648 ZX= -0.2606 XY= 87.6672 YY= -68.6676 ZY= -7.1371 XZ= 5.2688 YZ= -5.1502 ZZ= 257.8552 Eigenvalues: -177.0489 -10.7744 257.9736 9 N Isotropic = 35.1435 Anisotropy = 368.9791 XX= -30.1758 YX= -9.0881 ZX= -4.5541 XY= -15.7235 YY= -145.3833 ZY= 4.6507 XZ= 10.8723 YZ= -17.9601 ZZ= 280.9896 Eigenvalues: -146.7963 -28.9027 281.1296 10 N Isotropic = 15.8865 Anisotropy = 417.1835 XX= -178.5947 YX= 52.9284 ZX= -8.4613 XY= 65.3684 YY= -67.4799 ZY= -1.0831 XZ= -14.1729 YZ= 6.2389 ZZ= 293.7340 Eigenvalues: -204.4476 -41.9018 294.0088 11 H Isotropic = 24.2537 Anisotropy = 5.6798 XX= 27.9050 YX= 0.4714 ZX= -0.0495 XY= -1.9355 YY= 24.0730 ZY= 0.0695 XZ= 0.0092 YZ= -0.0249 ZZ= 20.7830 Eigenvalues: 20.7828 23.9380 28.0402 12 H Isotropic = 22.6819 Anisotropy = 5.4156 XX= 24.9802 YX= -1.0161 ZX= 0.0575 XY= -0.5273 YY= 25.8221 ZY= -0.0439 XZ= 0.4105 YZ= -0.4484 ZZ= 17.2435 Eigenvalues: 17.2306 24.5229 26.2923 13 H Isotropic = 28.1405 Anisotropy = 15.0759 XX= 37.8606 YX= 0.7922 ZX= -0.3918 XY= 2.8455 YY= 24.6074 ZY= -0.6599 XZ= -1.6701 YZ= -1.6379 ZZ= 21.9536 Eigenvalues: 21.5181 24.7124 38.1911 14 H Isotropic = 28.8080 Anisotropy = 12.4599 XX= 28.8006 YX= -0.6368 ZX= 0.6003 XY= -1.2392 YY= 34.6854 ZY= -4.4317 XZ= 1.0861 YZ= -6.8216 ZZ= 22.9381 Eigenvalues: 20.6547 28.6548 37.1146 15 H Isotropic = 24.2878 Anisotropy = 11.9053 XX= 23.7636 YX= 0.5950 ZX= -0.2154 XY= 0.6046 YY= 32.0949 ZY= 0.7510 XZ= -0.2153 YZ= 1.5833 ZZ= 17.0048 Eigenvalues: 16.9052 23.7336 32.2247 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40756 -14.34979 -14.31983 -14.31891 -14.31425 Alpha occ. eigenvalues -- -10.27999 -10.26490 -10.24404 -10.23895 -10.23742 Alpha occ. eigenvalues -- -1.08993 -1.02988 -0.97733 -0.93183 -0.90024 Alpha occ. eigenvalues -- -0.80743 -0.69680 -0.68142 -0.65667 -0.61382 Alpha occ. eigenvalues -- -0.56458 -0.54421 -0.52853 -0.49388 -0.48021 Alpha occ. eigenvalues -- -0.47667 -0.43341 -0.42238 -0.37687 -0.31038 Alpha occ. eigenvalues -- -0.30667 -0.28150 -0.27902 -0.25158 -0.24073 Alpha virt. eigenvalues -- -0.02243 0.00856 0.05921 0.07738 0.12664 Alpha virt. eigenvalues -- 0.15557 0.15920 0.18072 0.19540 0.21325 Alpha virt. eigenvalues -- 0.24499 0.27431 0.29397 0.32415 0.37792 Alpha virt. eigenvalues -- 0.40673 0.41941 0.43848 0.54849 0.56450 Alpha virt. eigenvalues -- 0.68076 0.70175 0.72635 0.73135 0.76204 Alpha virt. eigenvalues -- 0.78993 0.79543 0.82312 0.83210 0.85065 Alpha virt. eigenvalues -- 0.86266 0.88468 0.89291 0.93091 0.95126 Alpha virt. eigenvalues -- 1.01477 1.05410 1.09910 1.11418 1.12733 Alpha virt. eigenvalues -- 1.14800 1.17347 1.19241 1.21713 1.23333 Alpha virt. eigenvalues -- 1.26377 1.30422 1.33523 1.35786 1.38493 Alpha virt. eigenvalues -- 1.40877 1.42591 1.44150 1.46557 1.56154 Alpha virt. eigenvalues -- 1.65899 1.67294 1.80163 1.86118 2.00059 Alpha virt. eigenvalues -- 2.02447 2.12241 2.13515 2.13902 2.16345 Alpha virt. eigenvalues -- 2.19560 2.25864 2.36528 2.46497 2.52390 Alpha virt. eigenvalues -- 2.60029 2.66828 2.68605 2.71027 2.76373 Alpha virt. eigenvalues -- 2.84209 2.89592 2.95331 3.13119 3.25827 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.375189 2 C 0.277815 3 C 0.321101 4 C 0.590253 5 C 0.465935 6 N -0.587930 7 N -0.771699 8 N -0.546174 9 N -0.627708 10 N -0.587532 11 H 0.191304 12 H 0.181369 13 H 0.245235 14 H 0.215058 15 H 0.257784 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.566492 2 C 0.459184 3 C 0.321101 4 C 0.590253 5 C 0.465935 6 N -0.127636 7 N -0.513915 8 N -0.546174 9 N -0.627708 10 N -0.587532 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1175.3834 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3464 Y= -7.0464 Z= 0.9131 Tot= 7.1137 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H5N5\MILO\21-Dec-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\adenine_3447\\0,1\C,0,0 .4149843948,2.4072548966,-0.1077508383\C,0,1.03678125,-1.8443124635,0. 3072929725\C,0,-0.3727464934,0.3510541703,-0.074077665\C,0,-1.02579699 44,-0.8906289549,-0.0836329658\C,0,1.0256305971,0.3782166181,0.1102527 975\N,0,-2.3939797274,-1.0352610438,-0.2368664069\N,0,-0.7435690346,1. 6767451275,-0.2178694928\N,0,1.48895943,1.6795179474,0.078610813\N,0,- 0.2921918589,-1.9869626219,0.119473057\N,0,1.760293824,-0.7311161577,0 .3047753102\H,0,0.405473233,3.4876935396,-0.1735682402\H,0,1.578060049 3,-2.7725304892,0.4750352194\H,0,-2.6670764666,-2.0011226384,-0.379798 4613\H,0,-2.848659822,-0.3964446768,-0.8778047477\H,0,-1.6775019504,2. 0524359051,-0.2932325389\\Version=IA64L-G03RevC.02\State=1-A\HF=-464.2 185231\RMSD=8.078e-09\Dipole=-2.522861,0.8955843,-0.8161875\PG=C01 [X( C5H5N5)]\\@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 13:31:08 2006.