Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21036.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21037. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-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) --------------------------------- ----------------- Nicotinamide_3453 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.4259 1.0503 -0.1304 N 2.4643 -1.0405 0.0133 N -1.7726 -1.0866 0.0131 C 1.7569 0.031 -0.0339 C 0.3609 0.055 0.0019 C -0.4165 -1.131 0.0109 C -2.4691 0.0746 0.0098 C -0.3692 1.2724 0.0096 C -1.7765 1.296 0.0108 H 3.3831 -1.0074 -0.1609 H 2.0698 -1.8623 0.2192 H 0.0084 -2.0598 0.0089 H -3.49 0.0508 0.0063 H 0.112 2.1757 0.0109 H -2.2875 2.1817 0.0103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.223 estimate D2E/DX2 ! ! R2 R(2,4) 1.2848 estimate D2E/DX2 ! ! R3 R(2,10) 0.9358 estimate D2E/DX2 ! ! R4 R(2,11) 0.9345 estimate D2E/DX2 ! ! R5 R(3,6) 1.3568 estimate D2E/DX2 ! ! R6 R(3,7) 1.3541 estimate D2E/DX2 ! ! R7 R(4,5) 1.3967 estimate D2E/DX2 ! ! R8 R(5,6) 1.4181 estimate D2E/DX2 ! ! R9 R(5,8) 1.4196 estimate D2E/DX2 ! ! R10 R(6,12) 1.0214 estimate D2E/DX2 ! ! R11 R(7,9) 1.4041 estimate D2E/DX2 ! ! R12 R(7,13) 1.0212 estimate D2E/DX2 ! ! R13 R(8,9) 1.4075 estimate D2E/DX2 ! ! R14 R(8,14) 1.0235 estimate D2E/DX2 ! ! R15 R(9,15) 1.0225 estimate D2E/DX2 ! ! A1 A(4,2,10) 120.2829 estimate D2E/DX2 ! ! A2 A(4,2,11) 120.5994 estimate D2E/DX2 ! ! A3 A(10,2,11) 119.1174 estimate D2E/DX2 ! ! A4 A(6,3,7) 122.8306 estimate D2E/DX2 ! ! A5 A(1,4,2) 113.3765 estimate D2E/DX2 ! ! A6 A(1,4,5) 122.3056 estimate D2E/DX2 ! ! A7 A(2,4,5) 124.3128 estimate D2E/DX2 ! ! A8 A(4,5,6) 122.2575 estimate D2E/DX2 ! ! A9 A(4,5,8) 121.934 estimate D2E/DX2 ! ! A10 A(6,5,8) 115.8008 estimate D2E/DX2 ! ! A11 A(3,6,5) 121.3688 estimate D2E/DX2 ! ! A12 A(3,6,12) 116.4581 estimate D2E/DX2 ! ! A13 A(5,6,12) 122.1715 estimate D2E/DX2 ! ! A14 A(3,7,9) 119.4884 estimate D2E/DX2 ! ! A15 A(3,7,13) 119.6206 estimate D2E/DX2 ! ! A16 A(9,7,13) 120.891 estimate D2E/DX2 ! ! A17 A(5,8,9) 121.9125 estimate D2E/DX2 ! ! A18 A(5,8,14) 121.0031 estimate D2E/DX2 ! ! A19 A(9,8,14) 117.084 estimate D2E/DX2 ! ! A20 A(7,9,8) 118.5948 estimate D2E/DX2 ! ! A21 A(7,9,15) 120.4618 estimate D2E/DX2 ! ! A22 A(8,9,15) 120.9433 estimate D2E/DX2 ! ! D1 D(10,2,4,1) -9.6996 estimate D2E/DX2 ! ! D2 D(10,2,4,5) 169.4978 estimate D2E/DX2 ! ! D3 D(11,2,4,1) 170.4651 estimate D2E/DX2 ! ! D4 D(11,2,4,5) -10.3376 estimate D2E/DX2 ! ! D5 D(7,3,6,5) -0.1431 estimate D2E/DX2 ! ! D6 D(7,3,6,12) -179.6948 estimate D2E/DX2 ! ! D7 D(6,3,7,9) -0.3265 estimate D2E/DX2 ! ! D8 D(6,3,7,13) 179.6528 estimate D2E/DX2 ! ! D9 D(1,4,5,6) 175.0771 estimate D2E/DX2 ! ! D10 D(1,4,5,8) -3.8765 estimate D2E/DX2 ! ! D11 D(2,4,5,6) -4.0512 estimate D2E/DX2 ! ! D12 D(2,4,5,8) 176.9952 estimate D2E/DX2 ! ! D13 D(4,5,6,3) -178.3797 estimate D2E/DX2 ! ! D14 D(4,5,6,12) 1.1461 estimate D2E/DX2 ! ! D15 D(8,5,6,3) 0.6339 estimate D2E/DX2 ! ! D16 D(8,5,6,12) -179.8403 estimate D2E/DX2 ! ! D17 D(4,5,8,9) 178.327 estimate D2E/DX2 ! ! D18 D(4,5,8,14) -1.4352 estimate D2E/DX2 ! ! D19 D(6,5,8,9) -0.6901 estimate D2E/DX2 ! ! D20 D(6,5,8,14) 179.5477 estimate D2E/DX2 ! ! D21 D(3,7,9,8) 0.2614 estimate D2E/DX2 ! ! D22 D(3,7,9,15) -179.873 estimate D2E/DX2 ! ! D23 D(13,7,9,8) -179.7177 estimate D2E/DX2 ! ! D24 D(13,7,9,15) 0.1479 estimate D2E/DX2 ! ! D25 D(5,8,9,7) 0.2626 estimate D2E/DX2 ! ! D26 D(5,8,9,15) -179.6023 estimate D2E/DX2 ! ! D27 D(14,8,9,7) -179.9664 estimate D2E/DX2 ! ! D28 D(14,8,9,15) 0.1687 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 75 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.096084 0.000000 3 N 4.713209 4.237151 0.000000 4 C 1.223048 1.284817 3.702514 0.000000 5 C 2.296160 2.371612 2.419752 1.396665 0.000000 6 C 3.585704 2.882222 1.356828 2.464938 1.418107 7 C 4.993263 5.057855 1.354071 4.226451 2.830079 8 C 2.807403 3.657628 2.744891 2.462370 1.419566 9 C 4.211944 4.841862 2.382604 3.753284 2.471566 10 H 2.269646 0.935754 5.159243 1.933631 3.207630 11 H 2.955041 0.934548 3.925331 1.935601 2.577518 12 H 3.941628 2.659029 2.029556 2.725900 2.143988 13 H 6.001297 6.053484 2.059900 5.247091 3.850905 14 H 2.576941 3.984628 3.767535 2.703228 2.135275 15 H 4.849330 5.741270 3.308612 4.580899 3.396608 6 7 8 9 10 6 C 0.000000 7 C 2.380470 0.000000 8 C 2.403866 2.417500 0.000000 9 C 2.782073 1.404106 1.407498 0.000000 10 H 3.805490 5.953831 4.393895 5.653017 0.000000 11 H 2.599976 4.939336 3.977310 4.981196 1.612478 12 H 1.021378 3.270118 3.353526 3.800956 3.539065 13 H 3.292882 1.021183 3.351374 2.118166 6.956094 14 H 3.348668 3.328168 1.023477 2.083340 4.567465 15 H 3.804553 2.114911 2.122899 1.022539 6.508101 11 12 13 14 15 11 H 0.000000 12 H 2.081490 0.000000 13 H 5.883592 4.085761 0.000000 14 H 4.492417 4.236767 4.182060 0.000000 15 H 5.948415 4.823016 2.446785 2.399508 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.245434 1.177540 -0.060514 2 7 0 2.433314 -0.907831 0.036940 3 7 0 -1.788680 -1.259537 -0.030232 4 6 0 1.650817 0.110639 0.002727 5 6 0 0.256388 0.032992 0.017324 6 6 0 -0.433031 -1.205898 -0.012319 7 6 0 -2.567421 -0.151868 -0.018384 8 6 0 -0.560088 1.194017 0.040903 9 6 0 -1.965276 1.115967 0.020728 10 1 0 3.349630 -0.804440 -0.122155 11 1 0 2.096609 -1.760558 0.218233 12 1 0 0.058076 -2.101312 -0.028491 13 1 0 -3.583761 -0.249188 -0.038304 14 1 0 -0.145709 2.129407 0.069906 15 1 0 -2.539088 1.962251 0.032097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1290327 1.2352941 0.9515345 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.5915148419 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -416.935963690 A.U. after 15 cycles Convg = 0.8119D-08 -V/T = 2.0070 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09140 -14.34617 -14.33942 -10.27567 -10.23863 Alpha occ. eigenvalues -- -10.23383 -10.21421 -10.21354 -10.20477 -1.04669 Alpha occ. eigenvalues -- -0.93958 -0.92621 -0.81397 -0.78761 -0.68484 Alpha occ. eigenvalues -- -0.64807 -0.60897 -0.58041 -0.54292 -0.52467 Alpha occ. eigenvalues -- -0.48624 -0.46498 -0.43714 -0.41429 -0.39835 Alpha occ. eigenvalues -- -0.39210 -0.38755 -0.29000 -0.27515 -0.26228 Alpha occ. eigenvalues -- -0.25709 -0.23708 Alpha virt. eigenvalues -- -0.05739 -0.03256 0.06520 0.08321 0.12440 Alpha virt. eigenvalues -- 0.13556 0.16071 0.16646 0.18595 0.20644 Alpha virt. eigenvalues -- 0.23263 0.27155 0.27983 0.29103 0.34786 Alpha virt. eigenvalues -- 0.37057 0.42997 0.43816 0.47988 0.49742 Alpha virt. eigenvalues -- 0.53512 0.54735 0.55832 0.56163 0.58457 Alpha virt. eigenvalues -- 0.58919 0.60743 0.62720 0.63309 0.64114 Alpha virt. eigenvalues -- 0.65889 0.69074 0.70891 0.73107 0.76073 Alpha virt. eigenvalues -- 0.82519 0.84913 0.85477 0.85736 0.86859 Alpha virt. eigenvalues -- 0.88577 0.91152 0.91796 0.92736 0.97151 Alpha virt. eigenvalues -- 0.99062 0.99558 1.03787 1.05289 1.05921 Alpha virt. eigenvalues -- 1.08476 1.15290 1.18886 1.22696 1.24239 Alpha virt. eigenvalues -- 1.27560 1.29807 1.37181 1.39736 1.40983 Alpha virt. eigenvalues -- 1.41692 1.47008 1.47419 1.48409 1.51128 Alpha virt. eigenvalues -- 1.51470 1.62599 1.69833 1.73471 1.80083 Alpha virt. eigenvalues -- 1.80461 1.83251 1.84040 1.89372 1.89994 Alpha virt. eigenvalues -- 1.91863 1.99564 2.03311 2.05922 2.07840 Alpha virt. eigenvalues -- 2.11247 2.14065 2.15116 2.17823 2.23397 Alpha virt. eigenvalues -- 2.24802 2.29859 2.30879 2.34033 2.45381 Alpha virt. eigenvalues -- 2.47103 2.52194 2.55514 2.59188 2.63297 Alpha virt. eigenvalues -- 2.64552 2.69123 2.70969 2.73115 2.77536 Alpha virt. eigenvalues -- 2.83713 2.93573 2.99287 3.16049 3.27327 Alpha virt. eigenvalues -- 3.43200 3.89723 4.03416 4.06011 4.11200 Alpha virt. eigenvalues -- 4.14440 4.22312 4.36707 4.48547 4.68931 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.535486 2 N -0.711677 3 N -0.437195 4 C 0.488536 5 C 0.094706 6 C 0.013135 7 C 0.068317 8 C -0.116084 9 C -0.146393 10 H 0.346814 11 H 0.326671 12 H 0.139498 13 H 0.157675 14 H 0.170151 15 H 0.141331 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.535486 2 N -0.038192 3 N -0.437195 4 C 0.488536 5 C 0.094706 6 C 0.152633 7 C 0.225992 8 C 0.054067 9 C -0.005062 10 H 0.000000 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): = 1151.1745 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5955 Y= -1.5365 Z= 0.2137 Tot= 1.6617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.106506791 RMS 0.028298332 Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01860 0.01906 0.01949 0.01980 0.02011 Eigenvalues --- 0.02013 0.02120 0.02133 0.02219 0.02630 Eigenvalues --- 0.03215 0.03215 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23224 Eigenvalues --- 0.23440 0.24996 0.24999 0.25000 0.40249 Eigenvalues --- 0.41161 0.43496 0.43788 0.43935 0.44119 Eigenvalues --- 0.44150 0.44408 0.46178 0.51751 0.53296 Eigenvalues --- 0.61033 0.61329 0.71592 0.940461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=5.483D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.722D-01. Angle between NR and scaled steps= 19.53 degrees. Angle between quadratic step and forces= 13.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04268039 RMS(Int)= 0.00072952 Iteration 2 RMS(Cart)= 0.00134716 RMS(Int)= 0.00002788 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00002787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31123 0.04533 0.00000 0.03738 0.03738 2.34861 R2 2.42795 0.10651 0.00000 0.10779 0.10779 2.53574 R3 1.76832 0.08230 0.00000 0.09326 0.09326 1.86158 R4 1.76604 0.08752 0.00000 0.09883 0.09883 1.86487 R5 2.56403 -0.02545 0.00000 -0.03212 -0.03208 2.53195 R6 2.55882 -0.02044 0.00000 -0.02563 -0.02561 2.53322 R7 2.63931 0.06997 0.00000 0.09533 0.09533 2.73465 R8 2.67983 -0.00501 0.00000 -0.00732 -0.00730 2.67254 R9 2.68259 -0.02119 0.00000 -0.02978 -0.02980 2.65279 R10 1.93013 0.05438 0.00000 0.07623 0.07623 2.00636 R11 2.65338 -0.00184 0.00000 -0.00245 -0.00246 2.65091 R12 1.92976 0.05453 0.00000 0.07640 0.07640 2.00616 R13 2.65979 -0.01838 0.00000 -0.02497 -0.02501 2.63478 R14 1.93409 0.05126 0.00000 0.07218 0.07218 2.00627 R15 1.93232 0.05258 0.00000 0.07389 0.07389 2.00621 A1 2.09933 -0.01067 0.00000 -0.02469 -0.02470 2.07464 A2 2.10486 0.01288 0.00000 0.02979 0.02979 2.13465 A3 2.07899 -0.00220 0.00000 -0.00509 -0.00509 2.07390 A4 2.14380 -0.02426 0.00000 -0.04939 -0.04930 2.09450 A5 1.97879 0.04874 0.00000 0.09333 0.09332 2.07212 A6 2.13464 -0.01630 0.00000 -0.03122 -0.03122 2.10341 A7 2.16967 -0.03244 0.00000 -0.06213 -0.06213 2.10754 A8 2.13380 0.00929 0.00000 0.01757 0.01758 2.15138 A9 2.12815 -0.01400 0.00000 -0.02702 -0.02702 2.10113 A10 2.02111 0.00471 0.00000 0.00945 0.00944 2.03054 A11 2.11828 0.01479 0.00000 0.02861 0.02866 2.14694 A12 2.03258 -0.01048 0.00000 -0.02144 -0.02147 2.01111 A13 2.13230 -0.00431 0.00000 -0.00717 -0.00719 2.12510 A14 2.08547 0.01707 0.00000 0.03374 0.03374 2.11921 A15 2.08777 -0.01503 0.00000 -0.03190 -0.03190 2.05587 A16 2.10995 -0.00204 0.00000 -0.00184 -0.00184 2.10811 A17 2.12777 -0.01196 0.00000 -0.02265 -0.02272 2.10506 A18 2.11190 -0.00187 0.00000 -0.00684 -0.00681 2.10509 A19 2.04350 0.01383 0.00000 0.02949 0.02953 2.07303 A20 2.06987 -0.00035 0.00000 0.00026 0.00020 2.07007 A21 2.10246 0.00245 0.00000 0.00514 0.00517 2.10762 A22 2.11086 -0.00210 0.00000 -0.00539 -0.00536 2.10550 D1 -0.16929 0.00360 0.00000 0.01169 0.01173 -0.15755 D2 2.95829 0.00285 0.00000 0.00952 0.00947 2.96776 D3 2.97518 0.00225 0.00000 0.00724 0.00729 2.98246 D4 -0.18043 0.00150 0.00000 0.00507 0.00502 -0.17540 D5 -0.00250 0.00020 0.00000 0.00060 0.00059 -0.00190 D6 -3.13627 0.00035 0.00000 0.00107 0.00105 -3.13522 D7 -0.00570 0.00014 0.00000 0.00050 0.00050 -0.00520 D8 3.13553 0.00008 0.00000 0.00027 0.00027 3.13580 D9 3.05567 -0.00069 0.00000 -0.00251 -0.00247 3.05320 D10 -0.06766 -0.00073 0.00000 -0.00259 -0.00254 -0.07020 D11 -0.07071 -0.00035 0.00000 -0.00107 -0.00111 -0.07182 D12 3.08915 -0.00039 0.00000 -0.00114 -0.00119 3.08796 D13 -3.11331 -0.00024 0.00000 -0.00109 -0.00111 -3.11442 D14 0.02000 -0.00042 0.00000 -0.00164 -0.00164 0.01836 D15 0.01106 -0.00039 0.00000 -0.00139 -0.00140 0.00966 D16 -3.13881 -0.00057 0.00000 -0.00193 -0.00194 -3.14074 D17 3.11239 0.00056 0.00000 0.00170 0.00168 3.11407 D18 -0.02505 0.00035 0.00000 0.00105 0.00104 -0.02401 D19 -0.01205 0.00047 0.00000 0.00151 0.00149 -0.01055 D20 3.13370 0.00026 0.00000 0.00086 0.00086 3.13456 D21 0.00456 -0.00016 0.00000 -0.00055 -0.00054 0.00402 D22 -3.13938 -0.00004 0.00000 -0.00019 -0.00020 -3.13957 D23 -3.13667 -0.00010 0.00000 -0.00031 -0.00030 -3.13697 D24 0.00258 0.00002 0.00000 0.00005 0.00004 0.00263 D25 0.00458 -0.00008 0.00000 -0.00036 -0.00037 0.00421 D26 -3.13465 -0.00021 0.00000 -0.00073 -0.00073 -3.13538 D27 -3.14101 0.00009 0.00000 0.00019 0.00018 -3.14083 D28 0.00294 -0.00004 0.00000 -0.00018 -0.00019 0.00276 Item Value Threshold Converged? Maximum Force 0.106507 0.002500 NO RMS Force 0.028298 0.001667 NO Maximum Displacement 0.174129 0.010000 NO RMS Displacement 0.042538 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.224440 0.000000 3 N 4.756185 4.250072 0.000000 4 C 1.242829 1.341855 3.751801 0.000000 5 C 2.337796 2.424989 2.420732 1.447114 0.000000 6 C 3.634820 2.910343 1.339852 2.517809 1.414246 7 C 4.976979 5.045269 1.340520 4.227701 2.780825 8 C 2.792952 3.697244 2.770374 2.473842 1.403796 9 C 4.184995 4.855000 2.392815 3.753840 2.430619 10 H 2.430201 0.985104 5.222175 2.011809 3.308263 11 H 3.124522 0.986849 3.915692 2.046918 2.647199 12 H 4.014085 2.655068 2.033494 2.783915 2.169794 13 H 6.023260 6.076939 2.061831 5.288829 3.842090 14 H 2.515411 4.031749 3.831787 2.697384 2.148418 15 H 4.838063 5.795600 3.349927 4.611135 3.394727 6 7 8 9 10 6 C 0.000000 7 C 2.321342 0.000000 8 C 2.394280 2.405143 0.000000 9 C 2.742150 1.402802 1.394265 0.000000 10 H 3.883266 5.992762 4.480300 5.716461 0.000000 11 H 2.624013 4.915230 4.033643 4.997846 1.697570 12 H 1.061719 3.250399 3.377581 3.801991 3.580558 13 H 3.268858 1.061615 3.375557 2.149266 7.031694 14 H 3.372265 3.363872 1.061674 2.120441 4.650864 15 H 3.803550 2.148998 2.140007 1.061640 6.611178 11 12 13 14 15 11 H 0.000000 12 H 2.047565 0.000000 13 H 5.887111 4.091844 0.000000 14 H 4.571715 4.286457 4.252622 0.000000 15 H 6.009366 4.862807 2.489101 2.446392 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.238865 1.233850 -0.062399 2 7 0 2.434169 -0.979645 0.039736 3 7 0 -1.805425 -1.268976 -0.032659 4 6 0 1.676687 0.127334 0.002417 5 6 0 0.232493 0.036553 0.016622 6 6 0 -0.467916 -1.191651 -0.015494 7 6 0 -2.541927 -0.149011 -0.017262 8 6 0 -0.551926 1.200457 0.042261 9 6 0 -1.943687 1.119193 0.023015 10 1 0 3.402875 -0.898673 -0.119894 11 1 0 2.055081 -1.872195 0.222817 12 1 0 0.039567 -2.124015 -0.035665 13 1 0 -3.598442 -0.251030 -0.037137 14 1 0 -0.096327 2.158898 0.073452 15 1 0 -2.537232 1.999304 0.036723 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9602239 1.2372731 0.9434800 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.9725739677 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -416.978256321 A.U. after 14 cycles Convg = 0.4003D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030828633 RMS 0.008812232 Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.28D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01861 0.01908 0.01949 0.01979 0.02011 Eigenvalues --- 0.02013 0.02118 0.02133 0.02214 0.02665 Eigenvalues --- 0.03215 0.03216 0.15966 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16098 0.22000 0.23200 Eigenvalues --- 0.23430 0.24823 0.24998 0.26728 0.40057 Eigenvalues --- 0.41274 0.43015 0.43704 0.43839 0.44011 Eigenvalues --- 0.44136 0.44704 0.45468 0.52025 0.53239 Eigenvalues --- 0.60880 0.62201 0.71680 0.987251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.42874 -0.42874 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.03728455 RMS(Int)= 0.00115429 Iteration 2 RMS(Cart)= 0.00152723 RMS(Int)= 0.00010538 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00010535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010535 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.34861 -0.00952 0.01603 -0.03406 -0.01803 2.33057 R2 2.53574 0.02462 0.04621 -0.01156 0.03465 2.57039 R3 1.86158 0.02282 0.03998 -0.00173 0.03825 1.89983 R4 1.86487 0.02082 0.04237 -0.00986 0.03252 1.89739 R5 2.53195 -0.00700 -0.01375 0.00059 -0.01310 2.51885 R6 2.53322 -0.00470 -0.01098 0.00292 -0.00799 2.52522 R7 2.73465 0.03083 0.04087 0.03314 0.07402 2.80867 R8 2.67254 -0.00520 -0.00313 -0.01268 -0.01580 2.65674 R9 2.65279 -0.00613 -0.01278 0.00006 -0.01278 2.64001 R10 2.00636 0.01942 0.03268 0.01223 0.04492 2.05128 R11 2.65091 -0.00322 -0.00106 -0.00845 -0.00950 2.64141 R12 2.00616 0.01924 0.03276 0.01149 0.04424 2.05040 R13 2.63478 -0.00475 -0.01072 0.00201 -0.00878 2.62600 R14 2.00627 0.01733 0.03095 0.00842 0.03937 2.04564 R15 2.00621 0.01788 0.03168 0.00896 0.04064 2.04684 A1 2.07464 -0.00503 -0.01059 -0.01707 -0.02804 2.04660 A2 2.13465 0.00554 0.01277 0.01583 0.02822 2.16287 A3 2.07390 -0.00051 -0.00218 0.00117 -0.00139 2.07251 A4 2.09450 -0.01152 -0.02114 -0.02708 -0.04809 2.04641 A5 2.07212 0.01186 0.04001 -0.01312 0.02689 2.09900 A6 2.10341 0.00021 -0.01339 0.02831 0.01492 2.11833 A7 2.10754 -0.01207 -0.02664 -0.01510 -0.04174 2.06580 A8 2.15138 0.00592 0.00754 0.01849 0.02608 2.17746 A9 2.10113 -0.00873 -0.01158 -0.02658 -0.03811 2.06302 A10 2.03054 0.00281 0.00405 0.00808 0.01202 2.04256 A11 2.14694 0.00652 0.01229 0.01331 0.02561 2.17256 A12 2.01111 -0.00396 -0.00920 -0.00487 -0.01409 1.99702 A13 2.12510 -0.00256 -0.00308 -0.00848 -0.01158 2.11352 A14 2.11921 0.00815 0.01447 0.02026 0.03475 2.15396 A15 2.05587 -0.00694 -0.01368 -0.01874 -0.03243 2.02344 A16 2.10811 -0.00121 -0.00079 -0.00153 -0.00233 2.10578 A17 2.10506 -0.00556 -0.00974 -0.01293 -0.02285 2.08221 A18 2.10509 -0.00292 -0.00292 -0.02395 -0.02679 2.07831 A19 2.07303 0.00849 0.01266 0.03689 0.04963 2.12266 A20 2.07007 -0.00040 0.00008 -0.00143 -0.00146 2.06861 A21 2.10762 0.00041 0.00222 -0.00333 -0.00106 2.10656 A22 2.10550 -0.00001 -0.00230 0.00476 0.00252 2.10801 D1 -0.15755 0.00293 0.00503 0.08204 0.08707 -0.07048 D2 2.96776 0.00285 0.00406 0.08926 0.09330 3.06107 D3 2.98246 0.00140 0.00312 0.03194 0.03508 3.01755 D4 -0.17540 0.00132 0.00215 0.03916 0.04131 -0.13409 D5 -0.00190 0.00016 0.00025 0.00746 0.00766 0.00575 D6 -3.13522 0.00031 0.00045 0.01369 0.01401 -3.12120 D7 -0.00520 0.00014 0.00021 0.00784 0.00807 0.00287 D8 3.13580 0.00008 0.00011 0.00416 0.00435 3.14015 D9 3.05320 -0.00051 -0.00106 -0.02133 -0.02238 3.03082 D10 -0.07020 -0.00052 -0.00109 -0.02052 -0.02159 -0.09179 D11 -0.07182 -0.00053 -0.00048 -0.02829 -0.02879 -0.10061 D12 3.08796 -0.00054 -0.00051 -0.02748 -0.02799 3.05997 D13 -3.11442 -0.00030 -0.00048 -0.02032 -0.02092 -3.13534 D14 0.01836 -0.00045 -0.00070 -0.02692 -0.02768 -0.00932 D15 0.00966 -0.00041 -0.00060 -0.02144 -0.02219 -0.01253 D16 -3.14074 -0.00056 -0.00083 -0.02804 -0.02895 3.11350 D17 3.11407 0.00046 0.00072 0.02014 0.02066 3.13473 D18 -0.02401 0.00030 0.00045 0.01344 0.01391 -0.01009 D19 -0.01055 0.00041 0.00064 0.02075 0.02119 0.01064 D20 3.13456 0.00025 0.00037 0.01406 0.01445 -3.13418 D21 0.00402 -0.00017 -0.00023 -0.00794 -0.00811 -0.00409 D22 -3.13957 -0.00007 -0.00008 -0.00439 -0.00447 3.13915 D23 -3.13697 -0.00010 -0.00013 -0.00414 -0.00421 -3.14117 D24 0.00263 -0.00000 0.00002 -0.00059 -0.00057 0.00206 D25 0.00421 -0.00011 -0.00016 -0.00707 -0.00732 -0.00310 D26 -3.13538 -0.00020 -0.00031 -0.01061 -0.01095 3.13685 D27 -3.14083 0.00003 0.00008 -0.00062 -0.00055 -3.14138 D28 0.00276 -0.00007 -0.00008 -0.00416 -0.00419 -0.00143 Item Value Threshold Converged? Maximum Force 0.030829 0.002500 NO RMS Force 0.008812 0.001667 NO Maximum Displacement 0.171736 0.010000 NO RMS Displacement 0.037885 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.249887 0.000000 3 N 4.795939 4.268943 0.000000 4 C 1.233285 1.360191 3.798493 0.000000 5 C 2.374554 2.445372 2.423803 1.486282 0.000000 6 C 3.666658 2.936637 1.332918 2.562842 1.405885 7 C 4.972095 5.028453 1.336290 4.226947 2.740809 8 C 2.796171 3.699286 2.799167 2.474524 1.397032 9 C 4.184040 4.848360 2.407600 3.752925 2.404782 10 H 2.449229 1.005344 5.269821 2.028193 3.350167 11 H 3.170546 1.004057 3.927817 2.093467 2.672793 12 H 4.047258 2.669815 2.037478 2.828959 2.175118 13 H 6.041569 6.081817 2.056985 5.311632 3.825398 14 H 2.462083 4.000278 3.881567 2.650636 2.143241 15 H 4.853427 5.811837 3.377431 4.627945 3.394413 6 7 8 9 10 6 C 0.000000 7 C 2.278920 0.000000 8 C 2.390270 2.395790 0.000000 9 C 2.716380 1.397774 1.389621 0.000000 10 H 3.936927 6.001686 4.496976 5.729637 0.000000 11 H 2.653467 4.899822 4.048596 4.998340 1.729096 12 H 1.085489 3.234989 3.390044 3.800500 3.623941 13 H 3.245109 1.085027 3.387770 2.162748 7.063861 14 H 3.375933 3.392744 1.082505 2.163370 4.620239 15 H 3.798882 2.161654 2.155172 1.083143 6.644783 11 12 13 14 15 11 H 0.000000 12 H 2.057779 0.000000 13 H 5.889069 4.089832 0.000000 14 H 4.564481 4.296560 4.307312 0.000000 15 H 6.033439 4.882272 2.503890 2.511464 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.256836 1.230537 -0.077782 2 7 0 2.425708 -1.008566 0.063260 3 7 0 -1.833801 -1.272720 -0.040093 4 6 0 1.693648 0.135918 -0.002800 5 6 0 0.211358 0.027330 0.004797 6 6 0 -0.503965 -1.182128 -0.040321 7 6 0 -2.524943 -0.129732 -0.000427 8 6 0 -0.536864 1.206656 0.037276 9 6 0 -1.924475 1.131946 0.036692 10 1 0 3.424251 -0.921644 -0.014669 11 1 0 2.031494 -1.917163 0.228113 12 1 0 0.010842 -2.136296 -0.093447 13 1 0 -3.605486 -0.228254 -0.002482 14 1 0 -0.019701 2.157219 0.065362 15 1 0 -2.527986 2.030902 0.065902 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9150247 1.2337352 0.9391474 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.8317897299 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -416.985697847 A.U. after 13 cycles Convg = 0.8258D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008050668 RMS 0.002102785 Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 2.44D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01858 0.01912 0.01947 0.01981 0.02011 Eigenvalues --- 0.02013 0.02116 0.02122 0.02210 0.02667 Eigenvalues --- 0.03074 0.03223 0.15633 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16167 0.21980 0.23111 Eigenvalues --- 0.24008 0.24263 0.25001 0.26152 0.37904 Eigenvalues --- 0.40142 0.41739 0.43630 0.43842 0.44030 Eigenvalues --- 0.44136 0.44563 0.45674 0.53042 0.53623 Eigenvalues --- 0.60689 0.62016 0.70495 1.004571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.16189 -0.12955 -0.03233 Cosine: 0.991 > 0.840 Length: 0.959 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02032843 RMS(Int)= 0.00041856 Iteration 2 RMS(Cart)= 0.00049401 RMS(Int)= 0.00007512 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00007512 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.33057 -0.00657 -0.00171 -0.00829 -0.01001 2.32057 R2 2.57039 0.00561 0.00909 0.00202 0.01111 2.58150 R3 1.89983 0.00366 0.00921 -0.00004 0.00917 1.90899 R4 1.89739 0.00315 0.00846 -0.00090 0.00756 1.90496 R5 2.51885 0.00302 -0.00316 0.00917 0.00603 2.52488 R6 2.52522 0.00321 -0.00212 0.00883 0.00671 2.53193 R7 2.80867 0.00805 0.01506 0.00991 0.02498 2.83364 R8 2.65674 -0.00258 -0.00279 -0.00548 -0.00827 2.64847 R9 2.64001 0.00226 -0.00303 0.00843 0.00539 2.64540 R10 2.05128 0.00288 0.00974 0.00023 0.00997 2.06125 R11 2.64141 -0.00121 -0.00162 -0.00231 -0.00393 2.63748 R12 2.05040 0.00254 0.00963 -0.00062 0.00901 2.05941 R13 2.62600 0.00099 -0.00223 0.00432 0.00208 2.62808 R14 2.04564 0.00181 0.00871 -0.00196 0.00674 2.05238 R15 2.04684 0.00185 0.00897 -0.00204 0.00693 2.05377 A1 2.04660 -0.00073 -0.00534 -0.00097 -0.00664 2.03996 A2 2.16287 0.00088 0.00553 0.00056 0.00575 2.16862 A3 2.07251 -0.00020 -0.00039 -0.00119 -0.00192 2.07060 A4 2.04641 0.00013 -0.00938 0.00931 -0.00005 2.04636 A5 2.09900 0.00567 0.00737 0.01664 0.02400 2.12301 A6 2.11833 -0.00184 0.00141 -0.00685 -0.00545 2.11288 A7 2.06580 -0.00383 -0.00877 -0.00974 -0.01851 2.04729 A8 2.17746 0.00051 0.00479 -0.00063 0.00417 2.18162 A9 2.06302 -0.00179 -0.00704 -0.00329 -0.01033 2.05268 A10 2.04256 0.00128 0.00225 0.00402 0.00625 2.04881 A11 2.17256 -0.00117 0.00507 -0.00980 -0.00472 2.16783 A12 1.99702 0.00108 -0.00298 0.00939 0.00641 2.00343 A13 2.11352 0.00008 -0.00211 0.00039 -0.00172 2.11180 A14 2.15396 0.00006 0.00672 -0.00441 0.00231 2.15626 A15 2.02344 0.00026 -0.00628 0.00701 0.00073 2.02417 A16 2.10578 -0.00032 -0.00044 -0.00259 -0.00303 2.10275 A17 2.08221 -0.00006 -0.00443 0.00240 -0.00206 2.08015 A18 2.07831 -0.00118 -0.00456 -0.00530 -0.00985 2.06846 A19 2.12266 0.00125 0.00899 0.00292 0.01192 2.13458 A20 2.06861 -0.00024 -0.00023 -0.00148 -0.00173 2.06688 A21 2.10656 -0.00055 -0.00000 -0.00454 -0.00454 2.10202 A22 2.10801 0.00079 0.00023 0.00603 0.00627 2.11428 D1 -0.07048 0.00155 0.01448 0.04318 0.05760 -0.01288 D2 3.06107 0.00166 0.01541 0.04961 0.06504 3.12611 D3 3.01755 0.00040 0.00591 0.00759 0.01348 3.03103 D4 -0.13409 0.00051 0.00685 0.01402 0.02092 -0.11317 D5 0.00575 -0.00005 0.00126 -0.00329 -0.00204 0.00371 D6 -3.12120 0.00000 0.00230 -0.00194 0.00033 -3.12087 D7 0.00287 0.00007 0.00132 0.00259 0.00393 0.00679 D8 3.14015 0.00009 0.00071 0.00435 0.00508 -3.13796 D9 3.03082 -0.00020 -0.00370 -0.00860 -0.01235 3.01847 D10 -0.09179 -0.00032 -0.00358 -0.01520 -0.01880 -0.11059 D11 -0.10061 -0.00036 -0.00470 -0.01525 -0.01992 -0.12053 D12 3.05997 -0.00048 -0.00457 -0.02184 -0.02637 3.03360 D13 -3.13534 -0.00006 -0.00342 -0.00227 -0.00576 -3.14110 D14 -0.00932 -0.00010 -0.00453 -0.00365 -0.00821 -0.01753 D15 -0.01253 0.00003 -0.00364 0.00418 0.00051 -0.01201 D16 3.11350 -0.00001 -0.00475 0.00280 -0.00194 3.11155 D17 3.13473 0.00008 0.00340 0.00187 0.00522 3.13995 D18 -0.01009 0.00017 0.00229 0.00805 0.01030 0.00021 D19 0.01064 -0.00002 0.00348 -0.00417 -0.00073 0.00992 D20 -3.13418 0.00007 0.00237 0.00202 0.00436 -3.12982 D21 -0.00409 -0.00007 -0.00133 -0.00291 -0.00423 -0.00832 D22 3.13915 -0.00008 -0.00073 -0.00446 -0.00520 3.13395 D23 -3.14117 -0.00010 -0.00069 -0.00477 -0.00544 3.13657 D24 0.00206 -0.00011 -0.00009 -0.00632 -0.00641 -0.00435 D25 -0.00310 0.00006 -0.00120 0.00373 0.00251 -0.00059 D26 3.13685 0.00007 -0.00180 0.00527 0.00348 3.14032 D27 -3.14138 -0.00003 -0.00008 -0.00260 -0.00273 3.13908 D28 -0.00143 -0.00002 -0.00068 -0.00106 -0.00177 -0.00320 Item Value Threshold Converged? Maximum Force 0.008051 0.002500 NO RMS Force 0.002103 0.001667 NO Maximum Displacement 0.113085 0.010000 NO RMS Displacement 0.020483 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.265850 0.000000 3 N 4.795680 4.269062 0.000000 4 C 1.227991 1.366072 3.810601 0.000000 5 C 2.378336 2.448211 2.419690 1.499499 0.000000 6 C 3.667024 2.934088 1.336107 2.573599 1.401510 7 C 4.967818 5.029464 1.339841 4.236833 2.737651 8 C 2.791071 3.702188 2.800072 2.480699 1.399885 9 C 4.180095 4.852104 2.410357 3.762416 2.406739 10 H 2.471243 1.010195 5.278059 2.033358 3.360257 11 H 3.187945 1.008059 3.920969 2.105353 2.671006 12 H 4.049068 2.662757 2.048656 2.838545 2.174528 13 H 6.041459 6.087483 2.064445 5.326352 3.826989 14 H 2.439895 3.992453 3.885790 2.639980 2.142619 15 H 4.854893 5.821504 3.381684 4.642137 3.402617 6 7 8 9 10 6 C 0.000000 7 C 2.284641 0.000000 8 C 2.393529 2.393711 0.000000 9 C 2.722932 1.395693 1.390721 0.000000 10 H 3.942491 6.010057 4.505552 5.739739 0.000000 11 H 2.645029 4.894586 4.047815 4.996672 1.735729 12 H 1.090765 3.248245 3.397074 3.812465 3.624803 13 H 3.255423 1.089795 3.389646 2.163003 7.077032 14 H 3.376930 3.398295 1.086074 2.174388 4.615198 15 H 3.808943 2.160084 2.162979 1.086810 6.660629 11 12 13 14 15 11 H 0.000000 12 H 2.044487 0.000000 13 H 5.887751 4.108293 0.000000 14 H 4.556366 4.298136 4.317895 0.000000 15 H 6.037018 4.897710 2.499026 2.533151 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.250137 1.239061 -0.092038 2 7 0 2.425451 -1.013592 0.077954 3 7 0 -1.833781 -1.274536 -0.047486 4 6 0 1.703258 0.142701 -0.009093 5 6 0 0.208621 0.022194 -0.002983 6 6 0 -0.500654 -1.185545 -0.053245 7 6 0 -2.524896 -0.127939 0.005889 8 6 0 -0.537516 1.205805 0.041973 9 6 0 -1.926279 1.132194 0.046941 10 1 0 3.431681 -0.926134 0.059380 11 1 0 2.022490 -1.923470 0.238973 12 1 0 0.021197 -2.141192 -0.117887 13 1 0 -3.610358 -0.224758 0.013115 14 1 0 -0.006408 2.152744 0.070067 15 1 0 -2.536589 2.030755 0.082491 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8912631 1.2332910 0.9379467 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.3011011710 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -416.986304752 A.U. after 12 cycles Convg = 0.9395D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002773871 RMS 0.000610975 Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 1.15D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01835 0.01915 0.01947 0.01976 0.01999 Eigenvalues --- 0.02011 0.02017 0.02117 0.02211 0.02681 Eigenvalues --- 0.02749 0.03258 0.15673 0.16000 0.16000 Eigenvalues --- 0.16006 0.16174 0.16395 0.22020 0.23027 Eigenvalues --- 0.23904 0.24232 0.25009 0.27573 0.36896 Eigenvalues --- 0.40111 0.41709 0.43601 0.43842 0.44027 Eigenvalues --- 0.44137 0.44601 0.46786 0.52999 0.54542 Eigenvalues --- 0.60786 0.62711 0.70883 0.982121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.07826 0.02108 -0.13629 0.03694 Cosine: 0.908 > 0.710 Length: 1.096 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01330556 RMS(Int)= 0.00014300 Iteration 2 RMS(Cart)= 0.00014734 RMS(Int)= 0.00006286 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006286 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.32057 -0.00267 -0.00396 -0.00045 -0.00441 2.31616 R2 2.58150 -0.00028 0.00033 0.00153 0.00186 2.58336 R3 1.90899 -0.00036 0.00107 0.00026 0.00133 1.91033 R4 1.90496 -0.00094 0.00017 -0.00008 0.00009 1.90504 R5 2.52488 0.00003 0.00036 0.00037 0.00073 2.52560 R6 2.53193 -0.00092 0.00068 -0.00169 -0.00101 2.53093 R7 2.83364 0.00277 0.00579 0.00509 0.01087 2.84451 R8 2.64847 0.00019 -0.00195 0.00111 -0.00084 2.64763 R9 2.64540 -0.00030 0.00025 -0.00040 -0.00015 2.64525 R10 2.06125 -0.00079 0.00243 -0.00227 0.00016 2.06141 R11 2.63748 0.00065 -0.00116 0.00206 0.00090 2.63838 R12 2.05941 -0.00075 0.00228 -0.00217 0.00010 2.05952 R13 2.62808 -0.00050 0.00021 -0.00127 -0.00106 2.62703 R14 2.05238 -0.00071 0.00177 -0.00196 -0.00019 2.05219 R15 2.05377 -0.00065 0.00185 -0.00184 0.00000 2.05378 A1 2.03996 0.00069 -0.00239 0.00510 0.00242 2.04237 A2 2.16862 -0.00060 0.00215 -0.00546 -0.00360 2.16502 A3 2.07060 -0.00016 -0.00010 -0.00184 -0.00223 2.06836 A4 2.04636 -0.00032 -0.00296 0.00088 -0.00208 2.04428 A5 2.12301 -0.00071 0.00110 0.00014 0.00124 2.12425 A6 2.11288 0.00060 0.00221 -0.00064 0.00157 2.11446 A7 2.04729 0.00012 -0.00330 0.00049 -0.00282 2.04447 A8 2.18162 0.00048 0.00227 0.00058 0.00285 2.18447 A9 2.05268 -0.00042 -0.00360 -0.00006 -0.00366 2.04903 A10 2.04881 -0.00006 0.00133 -0.00051 0.00081 2.04962 A11 2.16783 0.00028 0.00112 -0.00018 0.00093 2.16876 A12 2.00343 -0.00067 -0.00011 -0.00335 -0.00345 1.99997 A13 2.11180 0.00039 -0.00102 0.00352 0.00250 2.11430 A14 2.15626 0.00013 0.00239 -0.00117 0.00122 2.15748 A15 2.02417 -0.00026 -0.00199 0.00013 -0.00186 2.02231 A16 2.10275 0.00014 -0.00040 0.00104 0.00064 2.10339 A17 2.08015 -0.00017 -0.00159 0.00028 -0.00132 2.07883 A18 2.06846 0.00006 -0.00318 0.00176 -0.00142 2.06704 A19 2.13458 0.00011 0.00477 -0.00203 0.00274 2.13732 A20 2.06688 0.00014 -0.00029 0.00069 0.00040 2.06728 A21 2.10202 -0.00012 -0.00065 -0.00060 -0.00125 2.10077 A22 2.11428 -0.00003 0.00094 -0.00009 0.00085 2.11514 D1 -0.01288 0.00075 0.01272 0.02154 0.03425 0.02137 D2 3.12611 0.00070 0.01401 0.01901 0.03300 -3.12408 D3 3.03103 -0.00011 0.00427 -0.00527 -0.00098 3.03005 D4 -0.11317 -0.00017 0.00556 -0.00780 -0.00223 -0.11540 D5 0.00371 0.00001 0.00058 -0.00038 0.00020 0.00391 D6 -3.12087 0.00002 0.00138 0.00008 0.00146 -3.11941 D7 0.00679 0.00000 0.00109 -0.00003 0.00106 0.00786 D8 -3.13796 -0.00000 0.00082 -0.00006 0.00076 -3.13719 D9 3.01847 -0.00032 -0.00310 -0.01465 -0.01775 3.00072 D10 -0.11059 -0.00031 -0.00352 -0.01453 -0.01805 -0.12864 D11 -0.12053 -0.00026 -0.00438 -0.01213 -0.01651 -0.13704 D12 3.03360 -0.00025 -0.00480 -0.01201 -0.01681 3.01679 D13 -3.14110 -0.00003 -0.00249 -0.00056 -0.00306 3.13902 D14 -0.01753 -0.00005 -0.00333 -0.00112 -0.00446 -0.02199 D15 -0.01201 -0.00005 -0.00211 -0.00068 -0.00280 -0.01481 D16 3.11155 -0.00007 -0.00296 -0.00124 -0.00419 3.10736 D17 3.13995 0.00006 0.00240 0.00201 0.00440 -3.13884 D18 0.00021 0.00001 0.00215 -0.00022 0.00193 0.00213 D19 0.00992 0.00007 0.00199 0.00212 0.00411 0.01402 D20 -3.12982 0.00001 0.00174 -0.00011 0.00164 -3.12819 D21 -0.00832 0.00002 -0.00112 0.00148 0.00037 -0.00795 D22 3.13395 0.00000 -0.00084 0.00010 -0.00074 3.13320 D23 3.13657 0.00003 -0.00083 0.00151 0.00068 3.13725 D24 -0.00435 0.00001 -0.00056 0.00013 -0.00043 -0.00478 D25 -0.00059 -0.00006 -0.00052 -0.00250 -0.00302 -0.00361 D26 3.14032 -0.00004 -0.00079 -0.00111 -0.00190 3.13842 D27 3.13908 -0.00000 -0.00027 -0.00017 -0.00045 3.13863 D28 -0.00320 0.00002 -0.00055 0.00122 0.00067 -0.00253 Item Value Threshold Converged? Maximum Force 0.002774 0.002500 NO RMS Force 0.000611 0.001667 YES Maximum Displacement 0.059579 0.010000 NO RMS Displacement 0.013314 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.265504 0.000000 3 N 4.800014 4.275901 0.000000 4 C 1.225659 1.367057 3.817763 0.000000 5 C 2.382578 2.451933 2.420231 1.505252 0.000000 6 C 3.670274 2.941000 1.336492 2.580267 1.401068 7 C 4.970491 5.032779 1.339309 4.241032 2.736164 8 C 2.794052 3.703308 2.801854 2.482866 1.399807 9 C 4.182393 4.853407 2.411098 3.764793 2.405260 10 H 2.474711 1.010901 5.286368 2.036268 3.366373 11 H 3.185945 1.008105 3.924248 2.104346 2.669004 12 H 4.054006 2.674665 2.046828 2.847649 2.175703 13 H 6.044237 6.090853 2.062837 5.330609 3.825541 14 H 2.440128 3.989301 3.887419 2.637322 2.141580 15 H 4.857962 5.822583 3.381575 4.644398 3.401746 6 7 8 9 10 6 C 0.000000 7 C 2.283061 0.000000 8 C 2.393674 2.393925 0.000000 9 C 2.721801 1.396168 1.390163 0.000000 10 H 3.951032 6.014796 4.508582 5.742558 0.000000 11 H 2.648841 4.893007 4.043370 4.992337 1.735225 12 H 1.090850 3.245640 3.398026 3.811297 3.638416 13 H 3.253666 1.089850 3.389992 2.163865 7.081691 14 H 3.376234 3.399363 1.085974 2.175405 4.613814 15 H 3.807753 2.159754 2.162987 1.086812 6.663140 11 12 13 14 15 11 H 0.000000 12 H 2.057802 0.000000 13 H 5.886284 4.104883 0.000000 14 H 4.548108 4.298299 4.319555 0.000000 15 H 6.032046 4.896421 2.498957 2.535853 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.253215 1.236164 -0.106374 2 7 0 2.427412 -1.014120 0.089560 3 7 0 -1.838197 -1.273371 -0.054315 4 6 0 1.706775 0.143186 -0.011288 5 6 0 0.206535 0.020557 -0.005989 6 6 0 -0.504642 -1.185251 -0.062952 7 6 0 -2.525676 -0.125710 0.008865 8 6 0 -0.536514 1.205731 0.045973 9 6 0 -1.924772 1.133652 0.055860 10 1 0 3.434599 -0.928391 0.101542 11 1 0 2.019520 -1.919808 0.261691 12 1 0 0.013064 -2.142555 -0.137138 13 1 0 -3.611251 -0.221613 0.019027 14 1 0 -0.001691 2.150346 0.077721 15 1 0 -2.534702 2.032159 0.098628 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8908399 1.2306791 0.9368946 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1363080543 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -416.986384282 A.U. after 11 cycles Convg = 0.9785D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001000397 RMS 0.000320365 Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 6.19D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01209 0.01873 0.01921 0.01949 0.01983 Eigenvalues --- 0.02011 0.02014 0.02117 0.02211 0.02583 Eigenvalues --- 0.02698 0.03509 0.15775 0.15996 0.16000 Eigenvalues --- 0.16005 0.16151 0.16465 0.22015 0.23117 Eigenvalues --- 0.24217 0.24383 0.25678 0.28103 0.39460 Eigenvalues --- 0.41640 0.42641 0.43838 0.44020 0.44082 Eigenvalues --- 0.44150 0.44750 0.45259 0.52952 0.55912 Eigenvalues --- 0.61294 0.62519 0.72200 0.975551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.50247 -0.45703 -0.07815 0.02962 0.00308 Cosine: 0.960 > 0.500 Length: 1.167 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01553702 RMS(Int)= 0.00020429 Iteration 2 RMS(Cart)= 0.00021921 RMS(Int)= 0.00008017 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31616 -0.00010 -0.00219 0.00041 -0.00179 2.31437 R2 2.58336 -0.00100 -0.00003 -0.00046 -0.00049 2.58288 R3 1.91033 -0.00097 -0.00045 -0.00060 -0.00105 1.90927 R4 1.90504 -0.00085 -0.00098 -0.00019 -0.00117 1.90387 R5 2.52560 0.00021 0.00117 -0.00014 0.00103 2.52663 R6 2.53093 -0.00031 0.00014 -0.00098 -0.00084 2.53008 R7 2.84451 -0.00020 0.00388 0.00048 0.00437 2.84888 R8 2.64763 -0.00008 -0.00026 -0.00070 -0.00096 2.64667 R9 2.64525 -0.00008 0.00068 -0.00085 -0.00016 2.64509 R10 2.06141 -0.00076 -0.00117 -0.00039 -0.00156 2.05985 R11 2.63838 0.00031 0.00059 0.00051 0.00110 2.63948 R12 2.05952 -0.00076 -0.00122 -0.00041 -0.00163 2.05789 R13 2.62703 -0.00007 -0.00007 -0.00050 -0.00057 2.62646 R14 2.05219 -0.00061 -0.00130 -0.00007 -0.00137 2.05083 R15 2.05378 -0.00064 -0.00124 -0.00013 -0.00137 2.05241 A1 2.04237 0.00040 0.00191 0.00071 0.00225 2.04462 A2 2.16502 -0.00052 -0.00256 -0.00340 -0.00633 2.15869 A3 2.06836 0.00003 -0.00115 -0.00048 -0.00200 2.06636 A4 2.04428 0.00023 0.00067 -0.00026 0.00041 2.04469 A5 2.12425 -0.00017 0.00055 0.00142 0.00197 2.12622 A6 2.11446 0.00029 0.00015 0.00110 0.00125 2.11570 A7 2.04447 -0.00011 -0.00070 -0.00251 -0.00321 2.04127 A8 2.18447 -0.00033 0.00071 -0.00143 -0.00072 2.18375 A9 2.04903 0.00025 -0.00098 0.00059 -0.00039 2.04863 A10 2.04962 0.00008 0.00027 0.00083 0.00110 2.05073 A11 2.16876 -0.00019 -0.00067 -0.00029 -0.00096 2.16780 A12 1.99997 0.00012 -0.00092 0.00078 -0.00014 1.99983 A13 2.11430 0.00007 0.00158 -0.00051 0.00106 2.11536 A14 2.15748 -0.00015 -0.00052 0.00037 -0.00015 2.15733 A15 2.02231 0.00014 0.00026 -0.00010 0.00016 2.02247 A16 2.10339 0.00001 0.00027 -0.00028 -0.00001 2.10338 A17 2.07883 0.00005 0.00006 -0.00045 -0.00038 2.07845 A18 2.06704 0.00021 -0.00027 0.00119 0.00092 2.06796 A19 2.13732 -0.00026 0.00020 -0.00074 -0.00054 2.13678 A20 2.06728 -0.00002 0.00017 -0.00021 -0.00004 2.06724 A21 2.10077 0.00002 -0.00082 0.00044 -0.00037 2.10039 A22 2.11514 -0.00000 0.00065 -0.00024 0.00041 2.11555 D1 0.02137 0.00029 0.01694 0.01025 0.02716 0.04853 D2 -3.12408 0.00034 0.01646 0.01308 0.02950 -3.09458 D3 3.03005 -0.00045 -0.00105 -0.01798 -0.01900 3.01104 D4 -0.11540 -0.00040 -0.00154 -0.01515 -0.01666 -0.13206 D5 0.00391 -0.00000 -0.00025 -0.00005 -0.00030 0.00361 D6 -3.11941 0.00002 0.00028 0.00158 0.00187 -3.11754 D7 0.00786 0.00001 0.00045 0.00068 0.00113 0.00899 D8 -3.13719 -0.00000 0.00047 0.00000 0.00047 -3.13672 D9 3.00072 -0.00021 -0.00874 -0.01235 -0.02109 2.97963 D10 -0.12864 -0.00019 -0.00921 -0.01075 -0.01996 -0.14860 D11 -0.13704 -0.00026 -0.00826 -0.01516 -0.02342 -0.16046 D12 3.01679 -0.00024 -0.00872 -0.01356 -0.02229 2.99450 D13 3.13902 0.00002 -0.00111 0.00140 0.00029 3.13931 D14 -0.02199 -0.00000 -0.00170 -0.00033 -0.00203 -0.02402 D15 -0.01481 0.00000 -0.00065 -0.00020 -0.00085 -0.01567 D16 3.10736 -0.00002 -0.00124 -0.00193 -0.00317 3.10419 D17 -3.13884 -0.00002 0.00177 -0.00165 0.00013 -3.13871 D18 0.00213 0.00000 0.00098 0.00048 0.00146 0.00359 D19 0.01402 -0.00000 0.00133 -0.00016 0.00118 0.01521 D20 -3.12819 0.00002 0.00054 0.00197 0.00252 -3.12567 D21 -0.00795 -0.00001 0.00026 -0.00104 -0.00078 -0.00873 D22 3.13320 -0.00000 -0.00046 -0.00047 -0.00093 3.13227 D23 3.13725 0.00000 0.00023 -0.00032 -0.00009 3.13716 D24 -0.00478 0.00000 -0.00049 0.00024 -0.00025 -0.00503 D25 -0.00361 0.00001 -0.00116 0.00073 -0.00043 -0.00404 D26 3.13842 0.00000 -0.00044 0.00016 -0.00027 3.13815 D27 3.13863 -0.00002 -0.00033 -0.00149 -0.00182 3.13681 D28 -0.00253 -0.00002 0.00039 -0.00206 -0.00166 -0.00419 Item Value Threshold Converged? Maximum Force 0.001000 0.002500 YES RMS Force 0.000320 0.001667 YES Maximum Displacement 0.060443 0.010000 NO RMS Displacement 0.015545 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.265699 0.000000 3 N 4.800714 4.274764 0.000000 4 C 1.224712 1.366799 3.819368 0.000000 5 C 2.384682 2.451323 2.419642 1.507562 0.000000 6 C 3.669994 2.939868 1.337035 2.581408 1.400560 7 C 4.972797 5.030879 1.338862 4.242765 2.735584 8 C 2.798041 3.701679 2.801832 2.484497 1.399721 9 C 4.185687 4.851225 2.411125 3.766244 2.404654 10 H 2.478096 1.010343 5.284918 2.036947 3.366544 11 H 3.182367 1.007486 3.918437 2.100141 2.661141 12 H 4.052132 2.675681 2.046548 2.848565 2.175195 13 H 6.045769 6.087997 2.061848 5.331483 3.824103 14 H 2.446312 3.988058 3.886676 2.638796 2.141485 15 H 4.861792 5.819744 3.380722 4.645395 3.400700 6 7 8 9 10 6 C 0.000000 7 C 2.283430 0.000000 8 C 2.393967 2.394141 0.000000 9 C 2.722235 1.396752 1.389860 0.000000 10 H 3.949800 6.012867 4.507841 5.740804 0.000000 11 H 2.644220 4.883205 4.032177 4.980432 1.733180 12 H 1.090025 3.244983 3.397713 3.810849 3.638929 13 H 3.253307 1.088990 3.389329 2.163671 7.078591 14 H 3.375942 3.398774 1.085251 2.174205 4.614031 15 H 3.807450 2.159452 2.162354 1.086088 6.660849 11 12 13 14 15 11 H 0.000000 12 H 2.063366 0.000000 13 H 5.875632 4.103597 0.000000 14 H 4.536683 4.297627 4.318113 0.000000 15 H 6.018471 4.895217 2.498380 2.534675 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.255915 1.233369 -0.124205 2 7 0 2.425086 -1.014534 0.103188 3 7 0 -1.838655 -1.272155 -0.063369 4 6 0 1.708431 0.143274 -0.015235 5 6 0 0.205876 0.020707 -0.008009 6 6 0 -0.504535 -1.184524 -0.073587 7 6 0 -2.525739 -0.125424 0.010644 8 6 0 -0.536321 1.205839 0.053822 9 6 0 -1.924270 1.133978 0.065931 10 1 0 3.431356 -0.932060 0.140776 11 1 0 2.010055 -1.910659 0.302530 12 1 0 0.012049 -2.140599 -0.158531 13 1 0 -3.610450 -0.221148 0.022324 14 1 0 -0.002118 2.149816 0.089937 15 1 0 -2.533887 2.031417 0.116481 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8904087 1.2299798 0.9371766 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1342251821 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -416.986436679 A.U. after 12 cycles Convg = 0.2708D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001277299 RMS 0.000262045 Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.84D+00 RLast= 6.54D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00361 0.01868 0.01926 0.01951 0.01983 Eigenvalues --- 0.02012 0.02015 0.02117 0.02211 0.02589 Eigenvalues --- 0.02780 0.04144 0.15619 0.15935 0.16000 Eigenvalues --- 0.16001 0.16098 0.16783 0.22016 0.23280 Eigenvalues --- 0.24263 0.24851 0.25268 0.28672 0.38398 Eigenvalues --- 0.40232 0.41920 0.43693 0.43843 0.44036 Eigenvalues --- 0.44142 0.44756 0.51873 0.53427 0.57163 Eigenvalues --- 0.60632 0.63778 0.70741 1.091931000.00000 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 Cosine: 0.453 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.04260693 RMS(Int)= 0.00150832 Iteration 2 RMS(Cart)= 0.00160106 RMS(Int)= 0.00049410 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00049409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049409 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31437 0.00091 0.00000 -0.00312 -0.00312 2.31125 R2 2.58288 -0.00044 0.00000 -0.00067 -0.00067 2.58221 R3 1.90927 -0.00042 0.00000 -0.00199 -0.00199 1.90728 R4 1.90387 -0.00016 0.00000 -0.00197 -0.00197 1.90191 R5 2.52663 -0.00000 0.00000 0.00216 0.00216 2.52879 R6 2.53008 -0.00004 0.00000 -0.00158 -0.00158 2.52851 R7 2.84888 -0.00128 0.00000 0.00690 0.00690 2.85578 R8 2.64667 0.00009 0.00000 -0.00147 -0.00147 2.64521 R9 2.64509 -0.00002 0.00000 -0.00009 -0.00009 2.64500 R10 2.05985 -0.00023 0.00000 -0.00303 -0.00303 2.05682 R11 2.63948 0.00003 0.00000 0.00211 0.00211 2.64159 R12 2.05789 -0.00018 0.00000 -0.00295 -0.00295 2.05495 R13 2.62646 0.00013 0.00000 -0.00066 -0.00067 2.62579 R14 2.05083 -0.00009 0.00000 -0.00240 -0.00240 2.04843 R15 2.05241 -0.00014 0.00000 -0.00250 -0.00250 2.04991 A1 2.04462 0.00006 0.00000 0.00256 0.00031 2.04494 A2 2.15869 -0.00023 0.00000 -0.01585 -0.01808 2.14061 A3 2.06636 0.00006 0.00000 -0.00586 -0.00820 2.05816 A4 2.04469 0.00017 0.00000 0.00102 0.00102 2.04571 A5 2.12622 -0.00015 0.00000 0.00361 0.00360 2.12982 A6 2.11570 -0.00002 0.00000 0.00167 0.00166 2.11736 A7 2.04127 0.00017 0.00000 -0.00528 -0.00529 2.03598 A8 2.18375 -0.00031 0.00000 -0.00197 -0.00197 2.18178 A9 2.04863 0.00033 0.00000 -0.00005 -0.00005 2.04859 A10 2.05073 -0.00002 0.00000 0.00197 0.00197 2.05269 A11 2.16780 -0.00010 0.00000 -0.00197 -0.00198 2.16583 A12 1.99983 0.00021 0.00000 0.00053 0.00053 2.00036 A13 2.11536 -0.00011 0.00000 0.00134 0.00134 2.11670 A14 2.15733 -0.00008 0.00000 -0.00036 -0.00036 2.15696 A15 2.02247 0.00013 0.00000 0.00074 0.00074 2.02322 A16 2.10338 -0.00004 0.00000 -0.00039 -0.00039 2.10299 A17 2.07845 0.00006 0.00000 -0.00066 -0.00067 2.07778 A18 2.06796 0.00014 0.00000 0.00212 0.00212 2.07008 A19 2.13678 -0.00020 0.00000 -0.00145 -0.00145 2.13533 A20 2.06724 -0.00003 0.00000 -0.00010 -0.00010 2.06714 A21 2.10039 0.00005 0.00000 -0.00072 -0.00072 2.09967 A22 2.11555 -0.00002 0.00000 0.00082 0.00082 2.11637 D1 0.04853 0.00012 0.00000 0.06636 0.06607 0.11460 D2 -3.09458 0.00000 0.00000 0.06013 0.05983 -3.03475 D3 3.01104 -0.00055 0.00000 -0.05985 -0.05955 2.95150 D4 -0.13206 -0.00067 0.00000 -0.06609 -0.06579 -0.19785 D5 0.00361 0.00001 0.00000 0.00080 0.00080 0.00441 D6 -3.11754 0.00003 0.00000 0.00612 0.00612 -3.11142 D7 0.00899 0.00001 0.00000 0.00289 0.00289 0.01187 D8 -3.13672 0.00000 0.00000 0.00153 0.00153 -3.13518 D9 2.97963 -0.00029 0.00000 -0.06629 -0.06628 2.91334 D10 -0.14860 -0.00026 0.00000 -0.06193 -0.06193 -0.21052 D11 -0.16046 -0.00018 0.00000 -0.06009 -0.06009 -0.22055 D12 2.99450 -0.00015 0.00000 -0.05573 -0.05574 2.93877 D13 3.13931 -0.00000 0.00000 -0.00143 -0.00143 3.13788 D14 -0.02402 -0.00002 0.00000 -0.00710 -0.00710 -0.03112 D15 -0.01567 -0.00003 0.00000 -0.00581 -0.00581 -0.02147 D16 3.10419 -0.00004 0.00000 -0.01148 -0.01148 3.09271 D17 -3.13871 -0.00000 0.00000 0.00306 0.00306 -3.13566 D18 0.00359 -0.00001 0.00000 0.00217 0.00217 0.00576 D19 0.01521 0.00003 0.00000 0.00711 0.00711 0.02232 D20 -3.12567 0.00002 0.00000 0.00622 0.00623 -3.11945 D21 -0.00873 -0.00000 0.00000 -0.00134 -0.00134 -0.01007 D22 3.13227 -0.00000 0.00000 -0.00199 -0.00198 3.13029 D23 3.13716 -0.00000 0.00000 0.00007 0.00007 3.13722 D24 -0.00503 0.00000 0.00000 -0.00057 -0.00057 -0.00560 D25 -0.00404 -0.00001 0.00000 -0.00383 -0.00383 -0.00787 D26 3.13815 -0.00002 0.00000 -0.00318 -0.00318 3.13497 D27 3.13681 -0.00000 0.00000 -0.00290 -0.00290 3.13391 D28 -0.00419 -0.00000 0.00000 -0.00226 -0.00226 -0.00644 Item Value Threshold Converged? Maximum Force 0.001277 0.002500 YES RMS Force 0.000262 0.001667 YES Maximum Displacement 0.187781 0.010000 NO RMS Displacement 0.042750 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.266225 0.000000 3 N 4.799644 4.273821 0.000000 4 C 1.223063 1.366447 3.821636 0.000000 5 C 2.387676 2.450222 2.418691 1.511213 0.000000 6 C 3.666368 2.939710 1.338180 2.582676 1.399784 7 C 4.976827 5.027168 1.338027 4.245663 2.734811 8 C 2.807754 3.697365 2.801801 2.487581 1.399673 9 C 4.193656 4.846019 2.411149 3.768985 2.403837 10 H 2.482275 1.009287 5.282386 2.035975 3.364245 11 H 3.172164 1.006445 3.913072 2.089004 2.644243 12 H 4.042913 2.681695 2.046605 2.848676 2.173959 13 H 6.048433 6.082487 2.060321 5.332815 3.821776 14 H 2.463533 3.984258 3.885391 2.642554 2.141723 15 H 4.872029 5.812757 3.379133 4.647500 3.399082 6 7 8 9 10 6 C 0.000000 7 C 2.284405 0.000000 8 C 2.394689 2.394725 0.000000 9 C 2.723339 1.397869 1.389508 0.000000 10 H 3.948754 6.006499 4.500880 5.732367 0.000000 11 H 2.644359 4.863034 4.002783 4.950761 1.727132 12 H 1.088424 3.244224 3.396928 3.810193 3.645359 13 H 3.253104 1.087431 3.388201 2.163148 7.070037 14 H 3.375808 3.397771 1.083983 2.171969 4.607555 15 H 3.807204 2.158923 2.161421 1.084763 6.650092 11 12 13 14 15 11 H 0.000000 12 H 2.098459 0.000000 13 H 5.854051 4.102047 0.000000 14 H 4.503872 4.296355 4.315322 0.000000 15 H 5.983115 4.893178 2.497000 2.532390 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.260900 1.224242 -0.175337 2 7 0 2.420532 -1.014136 0.140821 3 7 0 -1.839500 -1.268913 -0.088889 4 6 0 1.711299 0.142528 -0.021337 5 6 0 0.205002 0.021102 -0.011834 6 6 0 -0.504206 -1.182257 -0.103195 7 6 0 -2.525774 -0.124977 0.014820 8 6 0 -0.535631 1.205604 0.074761 9 6 0 -1.923162 1.133881 0.093384 10 1 0 3.422395 -0.931583 0.230911 11 1 0 1.991357 -1.878793 0.425617 12 1 0 0.010623 -2.134259 -0.218558 13 1 0 -3.608912 -0.220197 0.030693 14 1 0 -0.002905 2.148304 0.125147 15 1 0 -2.532140 2.028652 0.165775 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8896567 1.2278136 0.9384653 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1227011195 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -416.986530616 A.U. after 12 cycles Convg = 0.9563D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003198813 RMS 0.000667172 Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.78D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00236 0.01872 0.01930 0.01951 0.01984 Eigenvalues --- 0.02012 0.02015 0.02117 0.02211 0.02647 Eigenvalues --- 0.02818 0.03944 0.15565 0.15922 0.16000 Eigenvalues --- 0.16002 0.16156 0.17243 0.22029 0.22791 Eigenvalues --- 0.23998 0.24701 0.25451 0.28645 0.36552 Eigenvalues --- 0.40240 0.41956 0.43730 0.43846 0.44044 Eigenvalues --- 0.44144 0.44777 0.51848 0.53981 0.57358 Eigenvalues --- 0.61079 0.68018 0.77274 1.370621000.00000 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 Cosine: 0.344 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03597018 RMS(Int)= 0.00117083 Iteration 2 RMS(Cart)= 0.00122428 RMS(Int)= 0.00034403 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00034403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034403 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31125 0.00264 0.00000 -0.00088 -0.00088 2.31038 R2 2.58221 0.00117 0.00000 -0.00004 -0.00004 2.58217 R3 1.90728 0.00082 0.00000 -0.00143 -0.00143 1.90585 R4 1.90191 0.00137 0.00000 -0.00098 -0.00098 1.90093 R5 2.52879 -0.00048 0.00000 0.00109 0.00109 2.52988 R6 2.52851 0.00042 0.00000 -0.00104 -0.00104 2.52746 R7 2.85578 -0.00320 0.00000 0.00039 0.00039 2.85617 R8 2.64521 0.00024 0.00000 -0.00027 -0.00027 2.64494 R9 2.64500 -0.00001 0.00000 -0.00013 -0.00013 2.64487 R10 2.05682 0.00082 0.00000 -0.00239 -0.00239 2.05443 R11 2.64159 -0.00045 0.00000 0.00150 0.00150 2.64309 R12 2.05495 0.00089 0.00000 -0.00223 -0.00223 2.05272 R13 2.62579 0.00029 0.00000 -0.00032 -0.00032 2.62547 R14 2.04843 0.00084 0.00000 -0.00178 -0.00178 2.04665 R15 2.04991 0.00078 0.00000 -0.00192 -0.00192 2.04798 A1 2.04494 -0.00052 0.00000 -0.00247 -0.00400 2.04094 A2 2.14061 0.00020 0.00000 -0.01668 -0.01819 2.12242 A3 2.05816 0.00018 0.00000 -0.00792 -0.00957 2.04859 A4 2.04571 -0.00005 0.00000 0.00091 0.00091 2.04662 A5 2.12982 0.00016 0.00000 0.00136 0.00136 2.13117 A6 2.11736 -0.00017 0.00000 0.00195 0.00195 2.11931 A7 2.03598 0.00001 0.00000 -0.00330 -0.00330 2.03267 A8 2.18178 -0.00075 0.00000 -0.00402 -0.00402 2.17776 A9 2.04859 0.00077 0.00000 0.00274 0.00274 2.05132 A10 2.05269 -0.00002 0.00000 0.00122 0.00122 2.05391 A11 2.16583 0.00005 0.00000 -0.00140 -0.00140 2.16443 A12 2.00036 0.00053 0.00000 0.00203 0.00203 2.00239 A13 2.11670 -0.00058 0.00000 -0.00072 -0.00072 2.11598 A14 2.15696 0.00011 0.00000 -0.00040 -0.00040 2.15656 A15 2.02322 0.00001 0.00000 0.00072 0.00072 2.02394 A16 2.10299 -0.00013 0.00000 -0.00032 -0.00032 2.10267 A17 2.07778 -0.00005 0.00000 -0.00046 -0.00046 2.07732 A18 2.07008 0.00006 0.00000 0.00246 0.00246 2.07254 A19 2.13533 -0.00002 0.00000 -0.00200 -0.00200 2.13332 A20 2.06714 -0.00005 0.00000 0.00005 0.00005 2.06719 A21 2.09967 0.00013 0.00000 -0.00012 -0.00012 2.09955 A22 2.11637 -0.00008 0.00000 0.00007 0.00007 2.11644 D1 0.11460 -0.00041 0.00000 0.03913 0.03885 0.15345 D2 -3.03475 -0.00040 0.00000 0.03894 0.03866 -2.99609 D3 2.95150 -0.00090 0.00000 -0.06379 -0.06351 2.88799 D4 -0.19785 -0.00089 0.00000 -0.06398 -0.06370 -0.26155 D5 0.00441 0.00000 0.00000 0.00019 0.00018 0.00459 D6 -3.11142 0.00001 0.00000 0.00414 0.00414 -3.10728 D7 0.01187 0.00001 0.00000 0.00231 0.00231 0.01419 D8 -3.13518 0.00001 0.00000 0.00120 0.00120 -3.13398 D9 2.91334 -0.00014 0.00000 -0.05248 -0.05247 2.86087 D10 -0.21052 -0.00012 0.00000 -0.04864 -0.04864 -0.25917 D11 -0.22055 -0.00015 0.00000 -0.05229 -0.05229 -0.27284 D12 2.93877 -0.00013 0.00000 -0.04845 -0.04845 2.89031 D13 3.13788 0.00002 0.00000 0.00089 0.00088 3.13877 D14 -0.03112 0.00003 0.00000 -0.00328 -0.00328 -0.03440 D15 -0.02147 0.00000 0.00000 -0.00294 -0.00294 -0.02441 D16 3.09271 0.00001 0.00000 -0.00711 -0.00710 3.08561 D17 -3.13566 -0.00005 0.00000 -0.00040 -0.00041 -3.13606 D18 0.00576 -0.00002 0.00000 0.00112 0.00111 0.00688 D19 0.02232 -0.00002 0.00000 0.00320 0.00320 0.02552 D20 -3.11945 0.00001 0.00000 0.00472 0.00472 -3.11472 D21 -0.01007 -0.00003 0.00000 -0.00193 -0.00193 -0.01201 D22 3.13029 -0.00002 0.00000 -0.00219 -0.00219 3.12810 D23 3.13722 -0.00003 0.00000 -0.00078 -0.00078 3.13645 D24 -0.00560 -0.00002 0.00000 -0.00104 -0.00104 -0.00664 D25 -0.00787 0.00003 0.00000 -0.00095 -0.00095 -0.00882 D26 3.13497 0.00002 0.00000 -0.00069 -0.00069 3.13428 D27 3.13391 -0.00000 0.00000 -0.00253 -0.00253 3.13138 D28 -0.00644 -0.00001 0.00000 -0.00227 -0.00227 -0.00871 Item Value Threshold Converged? Maximum Force 0.003199 0.002500 NO RMS Force 0.000667 0.001667 YES Maximum Displacement 0.170358 0.010000 NO RMS Displacement 0.036049 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.266654 0.000000 3 N 4.796750 4.270045 0.000000 4 C 1.222600 1.366425 3.819897 0.000000 5 C 2.388760 2.447893 2.418170 1.511422 0.000000 6 C 3.660741 2.937353 1.338755 2.580036 1.399641 7 C 4.980217 5.021484 1.337476 4.245636 2.734491 8 C 2.818251 3.692645 2.801829 2.489771 1.399604 9 C 4.202299 4.839816 2.411109 3.770178 2.403308 10 H 2.481299 1.008532 5.277026 2.032938 3.358679 11 H 3.161192 1.005927 3.910726 2.078386 2.629707 12 H 4.029364 2.682813 2.047402 2.842894 2.172342 13 H 6.050944 6.075198 2.059338 5.331590 3.820286 14 H 2.483834 3.981928 3.884494 2.648141 2.142418 15 H 4.883368 5.805107 3.378068 4.648603 3.397716 6 7 8 9 10 6 C 0.000000 7 C 2.285060 0.000000 8 C 2.395391 2.395298 0.000000 9 C 2.724107 1.398663 1.389339 0.000000 10 H 3.945396 5.997331 4.490864 5.721060 0.000000 11 H 2.649356 4.844494 3.973506 4.921456 1.721050 12 H 1.087159 3.244220 3.395834 3.809635 3.647813 13 H 3.252870 1.086252 3.387453 2.162690 7.059099 14 H 3.376287 3.396808 1.083039 2.169848 4.598999 15 H 3.806950 2.158722 2.160462 1.083747 6.636441 11 12 13 14 15 11 H 0.000000 12 H 2.138715 0.000000 13 H 5.834273 4.101740 0.000000 14 H 4.471091 4.295209 4.312825 0.000000 15 H 5.947615 4.891597 2.496270 2.529420 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.265654 1.214339 -0.217025 2 7 0 2.414706 -1.013622 0.172449 3 7 0 -1.838492 -1.266255 -0.109974 4 6 0 1.711827 0.140910 -0.027880 5 6 0 0.205066 0.023053 -0.014567 6 6 0 -0.502673 -1.179244 -0.126735 7 6 0 -2.525196 -0.125600 0.017257 8 6 0 -0.535460 1.205806 0.093178 9 6 0 -1.922710 1.132851 0.115077 10 1 0 3.412019 -0.926055 0.294255 11 1 0 1.975202 -1.841925 0.536647 12 1 0 0.013047 -2.126201 -0.265374 13 1 0 -3.607060 -0.221365 0.035772 14 1 0 -0.005559 2.148303 0.155443 15 1 0 -2.531504 2.025008 0.204145 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8892744 1.2263704 0.9404040 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1669574991 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -416.986597120 A.U. after 12 cycles Convg = 0.7019D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003643372 RMS 0.000954669 Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.48D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00283 0.01868 0.01930 0.01953 0.01990 Eigenvalues --- 0.02012 0.02017 0.02117 0.02211 0.02704 Eigenvalues --- 0.02889 0.03300 0.15622 0.15918 0.16001 Eigenvalues --- 0.16003 0.16168 0.17444 0.22037 0.22720 Eigenvalues --- 0.23882 0.24577 0.25346 0.28529 0.36367 Eigenvalues --- 0.40283 0.41947 0.43740 0.43845 0.44043 Eigenvalues --- 0.44144 0.44780 0.51399 0.53491 0.57262 Eigenvalues --- 0.61160 0.67679 0.84960 1.540591000.00000 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 Cosine: 0.310 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01809318 RMS(Int)= 0.00035845 Iteration 2 RMS(Cart)= 0.00034939 RMS(Int)= 0.00008295 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008295 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31038 0.00301 0.00000 0.00120 0.00120 2.31158 R2 2.58217 0.00285 0.00000 0.00084 0.00084 2.58301 R3 1.90585 0.00188 0.00000 -0.00045 -0.00045 1.90540 R4 1.90093 0.00250 0.00000 0.00022 0.00022 1.90114 R5 2.52988 -0.00069 0.00000 -0.00027 -0.00027 2.52961 R6 2.52746 0.00075 0.00000 -0.00042 -0.00042 2.52704 R7 2.85617 -0.00364 0.00000 -0.00516 -0.00516 2.85101 R8 2.64494 0.00021 0.00000 0.00075 0.00075 2.64569 R9 2.64487 -0.00001 0.00000 -0.00037 -0.00037 2.64450 R10 2.05443 0.00162 0.00000 -0.00104 -0.00104 2.05339 R11 2.64309 -0.00079 0.00000 0.00047 0.00047 2.64356 R12 2.05272 0.00170 0.00000 -0.00081 -0.00081 2.05191 R13 2.62547 0.00038 0.00000 0.00005 0.00005 2.62552 R14 2.04665 0.00155 0.00000 -0.00052 -0.00052 2.04613 R15 2.04798 0.00149 0.00000 -0.00066 -0.00066 2.04732 A1 2.04094 -0.00094 0.00000 -0.00382 -0.00418 2.03676 A2 2.12242 0.00065 0.00000 -0.00918 -0.00954 2.11287 A3 2.04859 0.00022 0.00000 -0.00468 -0.00508 2.04351 A4 2.04662 -0.00027 0.00000 0.00034 0.00034 2.04696 A5 2.13117 0.00063 0.00000 -0.00087 -0.00088 2.13029 A6 2.11931 -0.00035 0.00000 0.00152 0.00151 2.12082 A7 2.03267 -0.00029 0.00000 -0.00069 -0.00069 2.03198 A8 2.17776 -0.00087 0.00000 -0.00430 -0.00430 2.17346 A9 2.05132 0.00082 0.00000 0.00397 0.00397 2.05529 A10 2.05391 0.00005 0.00000 0.00028 0.00028 2.05419 A11 2.16443 0.00014 0.00000 -0.00040 -0.00040 2.16403 A12 2.00239 0.00068 0.00000 0.00261 0.00261 2.00500 A13 2.11598 -0.00082 0.00000 -0.00221 -0.00221 2.11377 A14 2.15656 0.00029 0.00000 -0.00014 -0.00014 2.15642 A15 2.02394 -0.00010 0.00000 0.00039 0.00039 2.02433 A16 2.10267 -0.00019 0.00000 -0.00025 -0.00025 2.10242 A17 2.07732 -0.00015 0.00000 -0.00023 -0.00023 2.07709 A18 2.07254 -0.00005 0.00000 0.00204 0.00204 2.07458 A19 2.13332 0.00019 0.00000 -0.00182 -0.00182 2.13151 A20 2.06719 -0.00007 0.00000 0.00011 0.00011 2.06730 A21 2.09955 0.00014 0.00000 0.00048 0.00048 2.10003 A22 2.11644 -0.00008 0.00000 -0.00059 -0.00059 2.11586 D1 0.15345 -0.00052 0.00000 0.00976 0.00968 0.16313 D2 -2.99609 -0.00075 0.00000 0.00399 0.00391 -2.99218 D3 2.88799 -0.00066 0.00000 -0.03938 -0.03931 2.84868 D4 -0.26155 -0.00089 0.00000 -0.04515 -0.04507 -0.30663 D5 0.00459 0.00001 0.00000 0.00051 0.00051 0.00510 D6 -3.10728 -0.00003 0.00000 0.00025 0.00025 -3.10704 D7 0.01419 -0.00000 0.00000 0.00038 0.00038 0.01457 D8 -3.13398 0.00001 0.00000 0.00026 0.00026 -3.13372 D9 2.86087 -0.00014 0.00000 -0.02866 -0.02866 2.83220 D10 -0.25917 -0.00013 0.00000 -0.02612 -0.02613 -0.28530 D11 -0.27284 0.00008 0.00000 -0.02292 -0.02292 -0.29576 D12 2.89031 0.00010 0.00000 -0.02038 -0.02038 2.86993 D13 3.13877 -0.00000 0.00000 0.00120 0.00120 3.13996 D14 -0.03440 0.00007 0.00000 0.00156 0.00155 -0.03285 D15 -0.02441 -0.00001 0.00000 -0.00130 -0.00130 -0.02571 D16 3.08561 0.00006 0.00000 -0.00094 -0.00094 3.08467 D17 -3.13606 -0.00003 0.00000 -0.00124 -0.00124 -3.13730 D18 0.00688 -0.00003 0.00000 -0.00091 -0.00092 0.00596 D19 0.02552 -0.00001 0.00000 0.00118 0.00118 0.02671 D20 -3.11472 -0.00001 0.00000 0.00150 0.00151 -3.11322 D21 -0.01201 -0.00001 0.00000 -0.00044 -0.00044 -0.01244 D22 3.12810 -0.00000 0.00000 -0.00043 -0.00043 3.12766 D23 3.13645 -0.00002 0.00000 -0.00031 -0.00031 3.13614 D24 -0.00664 -0.00002 0.00000 -0.00031 -0.00031 -0.00695 D25 -0.00882 0.00002 0.00000 -0.00038 -0.00038 -0.00920 D26 3.13428 0.00001 0.00000 -0.00039 -0.00039 3.13390 D27 3.13138 0.00001 0.00000 -0.00071 -0.00072 3.13067 D28 -0.00871 0.00001 0.00000 -0.00072 -0.00072 -0.00942 Item Value Threshold Converged? Maximum Force 0.003643 0.002500 NO RMS Force 0.000955 0.001667 YES Maximum Displacement 0.096696 0.010000 NO RMS Displacement 0.018088 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.267046 0.000000 3 N 4.793397 4.264019 0.000000 4 C 1.223234 1.366868 3.815372 0.000000 5 C 2.387834 2.445377 2.418142 1.508691 0.000000 6 C 3.655493 2.932398 1.338612 2.575041 1.400037 7 C 4.981591 5.015844 1.337253 4.242906 2.734401 8 C 2.825235 3.690299 2.801952 2.490220 1.399407 9 C 4.208081 4.835638 2.411044 3.769412 2.402998 10 H 2.477869 1.008293 5.270853 2.030613 3.354128 11 H 3.155200 1.006042 3.910995 2.073488 2.624445 12 H 4.017238 2.675862 2.048518 2.834166 2.170914 13 H 6.052154 6.068699 2.059040 5.328408 3.819776 14 H 2.499080 3.983446 3.884376 2.653158 2.143284 15 H 4.891253 5.800708 3.377863 4.648268 3.396889 6 7 8 9 10 6 C 0.000000 7 C 2.284983 0.000000 8 C 2.395764 2.395615 0.000000 9 C 2.724193 1.398912 1.389364 0.000000 10 H 3.940180 5.990850 4.486012 5.715109 0.000000 11 H 2.654811 4.835857 3.959359 4.906990 1.718281 12 H 1.086607 3.244669 3.394780 3.809260 3.641314 13 H 3.252495 1.085824 3.387232 2.162408 7.051878 14 H 3.377167 3.396227 1.082765 2.168574 4.597390 15 H 3.806697 2.158943 2.159840 1.083395 6.629974 11 12 13 14 15 11 H 0.000000 12 H 2.160836 0.000000 13 H 5.824963 4.102442 0.000000 14 H 4.455695 4.294620 4.311430 0.000000 15 H 5.929614 4.890925 2.496337 2.526907 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.268059 1.208759 -0.237989 2 7 0 2.409916 -1.013604 0.186834 3 7 0 -1.835522 -1.265813 -0.120594 4 6 0 1.710029 0.140501 -0.028871 5 6 0 0.205749 0.026189 -0.014027 6 6 0 -0.499981 -1.176694 -0.136993 7 6 0 -2.524145 -0.127735 0.016611 8 6 0 -0.536509 1.206728 0.103114 9 6 0 -1.923646 1.131104 0.124678 10 1 0 3.406450 -0.922673 0.310552 11 1 0 1.968889 -1.818925 0.598021 12 1 0 0.019323 -2.119796 -0.283956 13 1 0 -3.605433 -0.225192 0.034866 14 1 0 -0.010150 2.150399 0.172475 15 1 0 -2.533296 2.021473 0.221195 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8890049 1.2264845 0.9420113 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2485094933 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -416.986665224 A.U. after 12 cycles Convg = 0.5970D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003575143 RMS 0.000966085 Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 7.98D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00372 0.01839 0.01927 0.01953 0.01996 Eigenvalues --- 0.02013 0.02017 0.02117 0.02212 0.02333 Eigenvalues --- 0.02892 0.02968 0.15645 0.15976 0.16002 Eigenvalues --- 0.16011 0.16253 0.17217 0.22044 0.23076 Eigenvalues --- 0.23659 0.24558 0.25257 0.28903 0.36766 Eigenvalues --- 0.40401 0.41952 0.43770 0.43846 0.44044 Eigenvalues --- 0.44148 0.44786 0.50731 0.53280 0.57194 Eigenvalues --- 0.61234 0.67276 0.92480 1.248121000.00000 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 Cosine: 0.449 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01916028 RMS(Int)= 0.00048045 Iteration 2 RMS(Cart)= 0.00046433 RMS(Int)= 0.00008075 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31158 0.00218 0.00000 0.00253 0.00253 2.31411 R2 2.58301 0.00358 0.00000 0.00353 0.00353 2.58654 R3 1.90540 0.00232 0.00000 0.00109 0.00109 1.90649 R4 1.90114 0.00277 0.00000 0.00206 0.00206 1.90320 R5 2.52961 -0.00058 0.00000 -0.00124 -0.00124 2.52837 R6 2.52704 0.00095 0.00000 0.00032 0.00032 2.52736 R7 2.85101 -0.00265 0.00000 -0.01053 -0.01053 2.84048 R8 2.64569 0.00009 0.00000 0.00163 0.00163 2.64732 R9 2.64450 0.00009 0.00000 -0.00043 -0.00043 2.64407 R10 2.05339 0.00192 0.00000 0.00037 0.00037 2.05376 R11 2.64356 -0.00092 0.00000 -0.00050 -0.00050 2.64306 R12 2.05191 0.00200 0.00000 0.00083 0.00083 2.05274 R13 2.62552 0.00040 0.00000 0.00051 0.00051 2.62603 R14 2.04613 0.00178 0.00000 0.00095 0.00095 2.04708 R15 2.04732 0.00173 0.00000 0.00073 0.00073 2.04805 A1 2.03676 -0.00112 0.00000 -0.00812 -0.00847 2.02829 A2 2.11287 0.00095 0.00000 -0.00677 -0.00711 2.10576 A3 2.04351 0.00018 0.00000 -0.00457 -0.00497 2.03855 A4 2.04696 -0.00034 0.00000 -0.00017 -0.00017 2.04678 A5 2.13029 0.00099 0.00000 -0.00165 -0.00166 2.12864 A6 2.12082 -0.00055 0.00000 0.00144 0.00143 2.12226 A7 2.03198 -0.00044 0.00000 0.00017 0.00017 2.03215 A8 2.17346 -0.00055 0.00000 -0.00610 -0.00610 2.16736 A9 2.05529 0.00047 0.00000 0.00608 0.00607 2.06137 A10 2.05419 0.00008 0.00000 -0.00006 -0.00006 2.05413 A11 2.16403 0.00015 0.00000 0.00012 0.00012 2.16415 A12 2.00500 0.00058 0.00000 0.00450 0.00450 2.00950 A13 2.11377 -0.00073 0.00000 -0.00464 -0.00464 2.10913 A14 2.15642 0.00034 0.00000 0.00029 0.00029 2.15670 A15 2.02433 -0.00015 0.00000 0.00021 0.00021 2.02454 A16 2.10242 -0.00019 0.00000 -0.00050 -0.00050 2.10192 A17 2.07709 -0.00016 0.00000 -0.00031 -0.00031 2.07678 A18 2.07458 -0.00020 0.00000 0.00192 0.00192 2.07650 A19 2.13151 0.00035 0.00000 -0.00161 -0.00161 2.12990 A20 2.06730 -0.00007 0.00000 0.00014 0.00014 2.06744 A21 2.10003 0.00009 0.00000 0.00079 0.00079 2.10082 A22 2.11586 -0.00001 0.00000 -0.00093 -0.00093 2.11492 D1 0.16313 -0.00052 0.00000 -0.00596 -0.00604 0.15708 D2 -2.99218 -0.00064 0.00000 -0.00982 -0.00990 -3.00207 D3 2.84868 -0.00049 0.00000 -0.05350 -0.05342 2.79526 D4 -0.30663 -0.00061 0.00000 -0.05735 -0.05727 -0.36389 D5 0.00510 -0.00000 0.00000 -0.00043 -0.00043 0.00467 D6 -3.10704 -0.00000 0.00000 0.00062 0.00062 -3.10641 D7 0.01457 0.00001 0.00000 0.00027 0.00028 0.01484 D8 -3.13372 0.00002 0.00000 0.00042 0.00042 -3.13330 D9 2.83220 -0.00002 0.00000 -0.02615 -0.02615 2.80605 D10 -0.28530 -0.00001 0.00000 -0.02216 -0.02216 -0.30746 D11 -0.29576 0.00009 0.00000 -0.02229 -0.02229 -0.31805 D12 2.86993 0.00010 0.00000 -0.01830 -0.01830 2.85163 D13 3.13996 0.00002 0.00000 0.00438 0.00436 -3.13886 D14 -0.03285 0.00004 0.00000 0.00341 0.00341 -0.02944 D15 -0.02571 0.00001 0.00000 0.00047 0.00047 -0.02524 D16 3.08467 0.00003 0.00000 -0.00049 -0.00049 3.08418 D17 -3.13730 -0.00004 0.00000 -0.00415 -0.00416 -3.14147 D18 0.00596 -0.00004 0.00000 -0.00349 -0.00350 0.00246 D19 0.02671 -0.00002 0.00000 -0.00035 -0.00035 0.02636 D20 -3.11322 -0.00001 0.00000 0.00032 0.00032 -3.11290 D21 -0.01244 -0.00001 0.00000 -0.00018 -0.00018 -0.01262 D22 3.12766 -0.00000 0.00000 -0.00010 -0.00010 3.12757 D23 3.13614 -0.00002 0.00000 -0.00033 -0.00033 3.13581 D24 -0.00695 -0.00002 0.00000 -0.00025 -0.00025 -0.00719 D25 -0.00920 0.00001 0.00000 0.00021 0.00020 -0.00900 D26 3.13390 0.00001 0.00000 0.00012 0.00012 3.13402 D27 3.13067 0.00001 0.00000 -0.00048 -0.00048 3.13019 D28 -0.00942 0.00001 0.00000 -0.00056 -0.00056 -0.00999 Item Value Threshold Converged? Maximum Force 0.003575 0.002500 NO RMS Force 0.000966 0.001667 YES Maximum Displacement 0.111090 0.010000 NO RMS Displacement 0.019138 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.268822 0.000000 3 N 4.787864 4.254993 0.000000 4 C 1.224576 1.368736 3.807398 0.000000 5 C 2.384898 2.442241 2.418411 1.503119 0.000000 6 C 3.648147 2.924690 1.337958 2.566691 1.400901 7 C 4.981144 5.008416 1.337423 4.237260 2.734234 8 C 2.831811 3.688662 2.802415 2.489732 1.399180 9 C 4.213374 4.831418 2.411145 3.767185 2.402819 10 H 2.470917 1.008869 5.262850 2.027592 3.348347 11 H 3.150635 1.007133 3.917821 2.072029 2.625246 12 H 4.000709 2.662074 2.050993 2.819885 2.169067 13 H 6.052414 6.061111 2.059680 5.323169 3.820059 14 H 2.515252 3.987320 3.885373 2.659135 2.144680 15 H 4.899565 5.797395 3.378621 4.647529 3.396754 6 7 8 9 10 6 C 0.000000 7 C 2.284450 0.000000 8 C 2.396266 2.395723 0.000000 9 C 2.724050 1.398649 1.389637 0.000000 10 H 3.932876 5.983681 4.481520 5.709685 0.000000 11 H 2.667856 4.833132 3.949870 4.897748 1.717083 12 H 1.086802 3.246338 3.393711 3.809469 3.628557 13 H 3.252421 1.086264 3.387582 2.162233 7.044980 14 H 3.378967 3.396187 1.083270 2.168298 4.597079 15 H 3.806957 2.159505 2.159851 1.083780 6.625187 11 12 13 14 15 11 H 0.000000 12 H 2.188841 0.000000 13 H 5.822296 4.105358 0.000000 14 H 4.444103 4.294380 4.311238 0.000000 15 H 5.916994 4.891611 2.496765 2.525303 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.268864 1.204061 -0.257507 2 7 0 2.404314 -1.014128 0.199488 3 7 0 -1.830302 -1.266663 -0.131008 4 6 0 1.706075 0.140510 -0.030104 5 6 0 0.207072 0.030875 -0.011779 6 6 0 -0.495649 -1.173700 -0.144842 7 6 0 -2.522219 -0.131394 0.014301 8 6 0 -0.538504 1.208189 0.113734 9 6 0 -1.925699 1.128101 0.132863 10 1 0 3.402286 -0.916750 0.310775 11 1 0 1.969165 -1.793029 0.666687 12 1 0 0.030881 -2.111868 -0.298933 13 1 0 -3.603715 -0.231711 0.030742 14 1 0 -0.016456 2.154234 0.190793 15 1 0 -2.537613 2.016687 0.235598 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8870175 1.2275723 0.9441062 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.3482738921 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -416.986756993 A.U. after 12 cycles Convg = 0.6751D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003272343 RMS 0.000750721 Step number 10 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 9.36D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00431 0.01786 0.01926 0.01952 0.01991 Eigenvalues --- 0.02012 0.02017 0.02065 0.02121 0.02213 Eigenvalues --- 0.02930 0.03007 0.15522 0.15975 0.16003 Eigenvalues --- 0.16020 0.16328 0.16776 0.22041 0.23411 Eigenvalues --- 0.23796 0.24782 0.25278 0.28981 0.37457 Eigenvalues --- 0.40590 0.41986 0.43822 0.43847 0.44045 Eigenvalues --- 0.44153 0.44802 0.50123 0.53142 0.57307 Eigenvalues --- 0.61288 0.66816 0.93608 0.994721000.00000 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 Cosine: 0.712 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.42636 -0.42636 Cosine: 0.712 > 0.500 Length: 1.403 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00510614 RMS(Int)= 0.00004726 Iteration 2 RMS(Cart)= 0.00003722 RMS(Int)= 0.00003458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003458 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31411 0.00044 0.00108 -0.00006 0.00102 2.31513 R2 2.58654 0.00327 0.00150 0.00208 0.00358 2.59012 R3 1.90649 0.00209 0.00046 0.00164 0.00211 1.90859 R4 1.90320 0.00215 0.00088 0.00139 0.00226 1.90547 R5 2.52837 -0.00024 -0.00053 -0.00044 -0.00097 2.52741 R6 2.52736 0.00091 0.00014 0.00093 0.00107 2.52843 R7 2.84048 -0.00039 -0.00449 -0.00013 -0.00462 2.83586 R8 2.64732 -0.00012 0.00070 0.00003 0.00072 2.64804 R9 2.64407 0.00020 -0.00018 0.00022 0.00004 2.64410 R10 2.05376 0.00169 0.00016 0.00187 0.00202 2.05578 R11 2.64306 -0.00077 -0.00021 -0.00102 -0.00123 2.64183 R12 2.05274 0.00171 0.00035 0.00184 0.00219 2.05493 R13 2.62603 0.00029 0.00022 0.00031 0.00053 2.62656 R14 2.04708 0.00145 0.00041 0.00149 0.00189 2.04898 R15 2.04805 0.00145 0.00031 0.00153 0.00184 2.04989 A1 2.02829 -0.00100 -0.00361 -0.00127 -0.00503 2.02326 A2 2.10576 0.00097 -0.00303 0.00673 0.00355 2.10931 A3 2.03855 0.00009 -0.00212 0.00292 0.00064 2.03918 A4 2.04678 -0.00035 -0.00007 -0.00073 -0.00080 2.04598 A5 2.12864 0.00112 -0.00071 0.00051 -0.00020 2.12843 A6 2.12226 -0.00054 0.00061 -0.00055 0.00005 2.12231 A7 2.03215 -0.00058 0.00007 0.00001 0.00008 2.03223 A8 2.16736 -0.00001 -0.00260 0.00092 -0.00169 2.16568 A9 2.06137 -0.00010 0.00259 -0.00072 0.00186 2.06323 A10 2.05413 0.00011 -0.00003 -0.00017 -0.00020 2.05393 A11 2.16415 0.00012 0.00005 0.00053 0.00058 2.16473 A12 2.00950 0.00029 0.00192 0.00024 0.00216 2.01166 A13 2.10913 -0.00041 -0.00198 -0.00072 -0.00270 2.10643 A14 2.15670 0.00029 0.00012 0.00053 0.00065 2.15735 A15 2.02454 -0.00017 0.00009 -0.00047 -0.00038 2.02416 A16 2.10192 -0.00013 -0.00021 -0.00006 -0.00027 2.10165 A17 2.07678 -0.00013 -0.00013 -0.00012 -0.00025 2.07654 A18 2.07650 -0.00033 0.00082 -0.00146 -0.00064 2.07586 A19 2.12990 0.00046 -0.00069 0.00157 0.00089 2.13078 A20 2.06744 -0.00005 0.00006 -0.00004 0.00002 2.06746 A21 2.10082 -0.00001 0.00034 -0.00016 0.00017 2.10099 A22 2.11492 0.00006 -0.00040 0.00020 -0.00019 2.11473 D1 0.15708 -0.00018 -0.00258 -0.00882 -0.01143 0.14565 D2 -3.00207 -0.00036 -0.00422 -0.01135 -0.01560 -3.01767 D3 2.79526 -0.00006 -0.02277 0.00960 -0.01314 2.78212 D4 -0.36389 -0.00024 -0.02442 0.00707 -0.01731 -0.38120 D5 0.00467 0.00002 -0.00018 0.00065 0.00047 0.00514 D6 -3.10641 -0.00000 0.00027 -0.00112 -0.00086 -3.10727 D7 0.01484 0.00000 0.00012 -0.00051 -0.00040 0.01445 D8 -3.13330 0.00000 0.00018 -0.00057 -0.00039 -3.13369 D9 2.80605 0.00002 -0.01115 0.01125 0.00010 2.80615 D10 -0.30746 0.00001 -0.00945 0.01034 0.00089 -0.30657 D11 -0.31805 0.00018 -0.00950 0.01376 0.00425 -0.31379 D12 2.85163 0.00017 -0.00780 0.01285 0.00504 2.85667 D13 -3.13886 -0.00003 0.00186 -0.00117 0.00069 -3.13817 D14 -0.02944 0.00001 0.00145 0.00072 0.00217 -0.02727 D15 -0.02524 -0.00002 0.00020 -0.00027 -0.00007 -0.02531 D16 3.08418 0.00001 -0.00021 0.00162 0.00141 3.08559 D17 -3.14147 0.00002 -0.00178 0.00060 -0.00118 3.14054 D18 0.00246 0.00000 -0.00149 0.00005 -0.00145 0.00101 D19 0.02636 0.00001 -0.00015 -0.00027 -0.00041 0.02594 D20 -3.11290 -0.00000 0.00014 -0.00082 -0.00068 -3.11358 D21 -0.01262 -0.00001 -0.00008 0.00001 -0.00007 -0.01269 D22 3.12757 -0.00000 -0.00004 0.00021 0.00016 3.12773 D23 3.13581 -0.00001 -0.00014 0.00007 -0.00007 3.13574 D24 -0.00719 -0.00001 -0.00011 0.00026 0.00016 -0.00703 D25 -0.00900 0.00000 0.00009 0.00038 0.00047 -0.00853 D26 3.13402 -0.00000 0.00005 0.00018 0.00023 3.13425 D27 3.13019 0.00002 -0.00020 0.00095 0.00074 3.13093 D28 -0.00999 0.00001 -0.00024 0.00075 0.00051 -0.00948 Item Value Threshold Converged? Maximum Force 0.003272 0.002500 NO RMS Force 0.000751 0.001667 YES Maximum Displacement 0.028933 0.010000 NO RMS Displacement 0.005114 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.270844 0.000000 3 N 4.786219 4.250919 0.000000 4 C 1.225115 1.370632 3.804350 0.000000 5 C 2.383188 2.441767 2.418676 1.500674 0.000000 6 C 3.646282 2.920895 1.337446 2.563700 1.401284 7 C 4.979749 5.006083 1.337989 4.234530 2.733932 8 C 2.831766 3.690137 2.802969 2.489012 1.399199 9 C 4.213433 4.831689 2.411483 3.765979 2.402901 10 H 2.468042 1.009984 5.260109 2.027094 3.347413 11 H 3.153764 1.008331 3.922245 2.076769 2.632162 12 H 3.996343 2.652749 2.052792 2.814499 2.168674 13 H 6.052240 6.059647 2.060882 5.321586 3.820918 14 H 2.515854 3.990541 3.886920 2.659672 2.145125 15 H 4.900898 5.799355 3.379894 4.647659 3.397707 6 7 8 9 10 6 C 0.000000 7 C 2.283939 0.000000 8 C 2.396468 2.395417 0.000000 9 C 2.723833 1.397997 1.389916 0.000000 10 H 3.929958 5.982637 4.482862 5.710775 0.000000 11 H 2.673562 4.838388 3.956653 4.904141 1.719390 12 H 1.087873 3.248014 3.393977 3.810439 3.620023 13 H 3.252902 1.087423 3.388338 2.162443 7.045114 14 H 3.379934 3.397071 1.084272 2.169913 4.599465 15 H 3.807709 2.159829 2.160799 1.084753 6.628053 11 12 13 14 15 11 H 0.000000 12 H 2.189654 0.000000 13 H 5.828252 4.108262 0.000000 14 H 4.450732 4.294802 4.313135 0.000000 15 H 5.924354 4.893588 2.497097 2.527252 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.267644 1.205577 -0.255909 2 7 0 2.403068 -1.015573 0.196731 3 7 0 -1.827679 -1.268395 -0.130647 4 6 0 1.704170 0.141802 -0.028345 5 6 0 0.207567 0.032855 -0.010155 6 6 0 -0.493698 -1.173010 -0.143252 7 6 0 -2.521217 -0.133234 0.012982 8 6 0 -0.539857 1.209164 0.113992 9 6 0 -1.927219 1.126752 0.131300 10 1 0 3.403403 -0.915565 0.293672 11 1 0 1.974973 -1.793629 0.674324 12 1 0 0.037305 -2.110265 -0.295094 13 1 0 -3.603748 -0.235147 0.028148 14 1 0 -0.018163 2.156498 0.191704 15 1 0 -2.541131 2.015287 0.232812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8841122 1.2286814 0.9444325 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.3427813341 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -416.986799718 A.U. after 11 cycles Convg = 0.4967D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001841331 RMS 0.000421575 Step number 11 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 3.21D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00374 0.01841 0.01933 0.01949 0.01958 Eigenvalues --- 0.02011 0.02017 0.02045 0.02120 0.02213 Eigenvalues --- 0.02968 0.03210 0.15339 0.15969 0.16005 Eigenvalues --- 0.16019 0.16169 0.16411 0.22036 0.23430 Eigenvalues --- 0.24280 0.24902 0.25653 0.29030 0.39359 Eigenvalues --- 0.41649 0.42423 0.43844 0.44030 0.44108 Eigenvalues --- 0.44305 0.44859 0.46897 0.52732 0.57135 Eigenvalues --- 0.61145 0.62911 0.70518 0.997271000.00000 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 Cosine: 0.177 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.69027 -0.83711 0.14684 Cosine: 0.875 > 0.500 Length: 1.231 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00335627 RMS(Int)= 0.00002004 Iteration 2 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31513 -0.00040 0.00033 -0.00095 -0.00061 2.31452 R2 2.59012 0.00184 0.00196 0.00173 0.00369 2.59381 R3 1.90859 0.00116 0.00130 0.00099 0.00229 1.91088 R4 1.90547 0.00102 0.00126 0.00068 0.00194 1.90741 R5 2.52741 -0.00003 -0.00049 0.00015 -0.00033 2.52708 R6 2.52843 0.00054 0.00069 0.00044 0.00113 2.52956 R7 2.83586 0.00073 -0.00164 0.00233 0.00069 2.83655 R8 2.64804 -0.00013 0.00026 -0.00036 -0.00010 2.64795 R9 2.64410 0.00015 0.00009 0.00016 0.00025 2.64435 R10 2.05578 0.00093 0.00134 0.00092 0.00226 2.05804 R11 2.64183 -0.00041 -0.00078 -0.00035 -0.00113 2.64070 R12 2.05493 0.00091 0.00139 0.00088 0.00227 2.05720 R13 2.62656 0.00013 0.00029 0.00006 0.00035 2.62691 R14 2.04898 0.00075 0.00117 0.00070 0.00186 2.05084 R15 2.04989 0.00077 0.00116 0.00072 0.00188 2.05177 A1 2.02326 -0.00054 -0.00223 -0.00353 -0.00573 2.01754 A2 2.10931 0.00050 0.00349 -0.00267 0.00085 2.11016 A3 2.03918 0.00001 0.00117 -0.00276 -0.00156 2.03762 A4 2.04598 -0.00022 -0.00053 -0.00044 -0.00097 2.04501 A5 2.12843 0.00068 0.00010 0.00127 0.00138 2.12981 A6 2.12231 -0.00034 -0.00017 -0.00007 -0.00025 2.12206 A7 2.03223 -0.00034 0.00003 -0.00115 -0.00112 2.03111 A8 2.16568 0.00026 -0.00027 0.00061 0.00034 2.16601 A9 2.06323 -0.00032 0.00040 -0.00098 -0.00058 2.06265 A10 2.05393 0.00007 -0.00013 0.00036 0.00024 2.05417 A11 2.16473 0.00007 0.00038 0.00000 0.00039 2.16512 A12 2.01166 0.00004 0.00083 0.00011 0.00094 2.01259 A13 2.10643 -0.00011 -0.00118 -0.00022 -0.00141 2.10502 A14 2.15735 0.00016 0.00041 0.00040 0.00081 2.15816 A15 2.02416 -0.00012 -0.00029 -0.00034 -0.00063 2.02353 A16 2.10165 -0.00004 -0.00012 -0.00006 -0.00017 2.10147 A17 2.07654 -0.00006 -0.00013 -0.00028 -0.00041 2.07613 A18 2.07586 -0.00026 -0.00072 -0.00086 -0.00159 2.07428 A19 2.13078 0.00032 0.00085 0.00115 0.00200 2.13278 A20 2.06746 -0.00002 -0.00001 -0.00006 -0.00007 2.06739 A21 2.10099 -0.00004 0.00000 -0.00034 -0.00034 2.10066 A22 2.11473 0.00006 0.00000 0.00040 0.00041 2.11514 D1 0.14565 0.00002 -0.00700 0.00649 -0.00050 0.14515 D2 -3.01767 -0.00001 -0.00931 0.00921 -0.00010 -3.01777 D3 2.78212 -0.00005 -0.00123 -0.01311 -0.01434 2.76778 D4 -0.38120 -0.00008 -0.00354 -0.01039 -0.01394 -0.39514 D5 0.00514 0.00000 0.00039 -0.00063 -0.00024 0.00489 D6 -3.10727 0.00004 -0.00068 0.00354 0.00286 -3.10441 D7 0.01445 0.00001 -0.00031 0.00086 0.00055 0.01499 D8 -3.13369 0.00001 -0.00033 0.00116 0.00083 -3.13287 D9 2.80615 0.00006 0.00391 -0.00479 -0.00088 2.80528 D10 -0.30657 0.00005 0.00387 -0.00458 -0.00071 -0.30728 D11 -0.31379 0.00008 0.00621 -0.00751 -0.00131 -0.31510 D12 2.85667 0.00007 0.00617 -0.00730 -0.00114 2.85554 D13 -3.13817 -0.00001 -0.00017 0.00010 -0.00006 -3.13823 D14 -0.02727 -0.00005 0.00100 -0.00428 -0.00328 -0.03055 D15 -0.02531 -0.00001 -0.00012 -0.00013 -0.00024 -0.02555 D16 3.08559 -0.00004 0.00105 -0.00451 -0.00346 3.08213 D17 3.14054 0.00002 -0.00020 0.00048 0.00028 3.14082 D18 0.00101 0.00001 -0.00049 0.00053 0.00005 0.00106 D19 0.02594 0.00001 -0.00024 0.00068 0.00044 0.02638 D20 -3.11358 -0.00000 -0.00052 0.00072 0.00021 -3.11337 D21 -0.01269 -0.00000 -0.00002 -0.00032 -0.00034 -0.01303 D22 3.12773 -0.00000 0.00013 -0.00044 -0.00031 3.12742 D23 3.13574 -0.00001 -0.00000 -0.00063 -0.00063 3.13510 D24 -0.00703 -0.00001 0.00014 -0.00075 -0.00060 -0.00764 D25 -0.00853 -0.00000 0.00029 -0.00047 -0.00018 -0.00870 D26 3.13425 -0.00000 0.00014 -0.00035 -0.00020 3.13405 D27 3.13093 0.00001 0.00058 -0.00052 0.00006 3.13099 D28 -0.00948 0.00001 0.00043 -0.00040 0.00003 -0.00945 Item Value Threshold Converged? Maximum Force 0.001841 0.002500 YES RMS Force 0.000422 0.001667 YES Maximum Displacement 0.020055 0.010000 NO RMS Displacement 0.003356 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.273163 0.000000 3 N 4.786099 4.251163 0.000000 4 C 1.224790 1.372584 3.804801 0.000000 5 C 2.383079 2.442863 2.418725 1.501037 0.000000 6 C 3.646175 2.921410 1.337271 2.564208 1.401233 7 C 4.978811 5.006227 1.338587 4.234266 2.733309 8 C 2.831201 3.691318 2.803623 2.489006 1.399329 9 C 4.213040 4.832623 2.412000 3.766121 2.402881 10 H 2.466304 1.011195 5.261398 2.026270 3.347534 11 H 3.155469 1.009357 3.928166 2.079876 2.636465 12 H 3.995281 2.651824 2.054207 2.814208 2.168771 13 H 6.052521 6.060790 2.061979 5.322515 3.821485 14 H 2.513267 3.990568 3.888521 2.658056 2.145068 15 H 4.901597 5.801503 3.381119 4.648891 3.398844 6 7 8 9 10 6 C 0.000000 7 C 2.283623 0.000000 8 C 2.396708 2.395013 0.000000 9 C 2.723827 1.397400 1.390099 0.000000 10 H 3.931463 5.982747 4.482053 5.710452 0.000000 11 H 2.680720 4.842428 3.959108 4.907068 1.720470 12 H 1.089070 3.249443 3.394733 3.811590 3.621365 13 H 3.253565 1.088623 3.389074 2.162795 7.046437 14 H 3.380421 3.398253 1.085258 2.172082 4.596132 15 H 3.808677 2.159913 2.162039 1.085749 6.628507 11 12 13 14 15 11 H 0.000000 12 H 2.199421 0.000000 13 H 5.833160 4.110699 0.000000 14 H 4.450698 4.295162 4.315607 0.000000 15 H 5.927631 4.895713 2.497133 2.530690 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.266819 1.206193 -0.256808 2 7 0 2.403314 -1.016956 0.197340 3 7 0 -1.827616 -1.269010 -0.131425 4 6 0 1.704235 0.142385 -0.028943 5 6 0 0.207318 0.032785 -0.010565 6 6 0 -0.493857 -1.173008 -0.144251 7 6 0 -2.520846 -0.133121 0.013502 8 6 0 -0.539958 1.209270 0.114266 9 6 0 -1.927474 1.126469 0.132119 10 1 0 3.404404 -0.911735 0.293590 11 1 0 1.978831 -1.791226 0.686340 12 1 0 0.038963 -2.109990 -0.299945 13 1 0 -3.604533 -0.235392 0.029693 14 1 0 -0.016110 2.156527 0.192203 15 1 0 -2.542507 2.015356 0.234408 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8809115 1.2286121 0.9443472 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2628111349 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -416.986816263 A.U. after 11 cycles Convg = 0.3383D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000509693 RMS 0.000118058 Step number 12 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 2.31D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00387 0.01821 0.01868 0.01934 0.01955 Eigenvalues --- 0.02012 0.02019 0.02070 0.02128 0.02213 Eigenvalues --- 0.03157 0.03241 0.15400 0.15843 0.16004 Eigenvalues --- 0.16006 0.16037 0.16411 0.22031 0.23216 Eigenvalues --- 0.24092 0.24361 0.25447 0.29036 0.37972 Eigenvalues --- 0.40121 0.41905 0.43414 0.43846 0.44045 Eigenvalues --- 0.44150 0.44815 0.45793 0.52325 0.56402 Eigenvalues --- 0.58623 0.61666 0.67909 0.998511000.00000 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 Cosine: 0.342 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.10958 -0.05988 -0.04970 Cosine: 0.997 > 0.500 Length: 0.969 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00530554 RMS(Int)= 0.00001907 Iteration 2 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31452 -0.00035 -0.00002 -0.00042 -0.00044 2.31408 R2 2.59381 0.00051 0.00058 0.00023 0.00081 2.59462 R3 1.91088 0.00023 0.00036 0.00027 0.00063 1.91151 R4 1.90741 0.00015 0.00032 0.00005 0.00038 1.90779 R5 2.52708 0.00005 -0.00008 0.00007 -0.00001 2.52706 R6 2.52956 0.00011 0.00018 0.00018 0.00035 2.52992 R7 2.83655 0.00048 -0.00015 0.00164 0.00148 2.83803 R8 2.64795 -0.00007 0.00003 -0.00025 -0.00023 2.64772 R9 2.64435 0.00004 0.00003 0.00010 0.00013 2.64448 R10 2.05804 0.00014 0.00035 0.00034 0.00069 2.05873 R11 2.64070 -0.00004 -0.00018 -0.00011 -0.00029 2.64041 R12 2.05720 0.00010 0.00036 0.00021 0.00057 2.05777 R13 2.62691 0.00001 0.00006 -0.00001 0.00005 2.62696 R14 2.05084 0.00007 0.00030 0.00013 0.00042 2.05126 R15 2.05177 0.00008 0.00030 0.00018 0.00047 2.05224 A1 2.01754 -0.00004 -0.00088 0.00100 0.00011 2.01765 A2 2.11016 0.00003 0.00027 0.00173 0.00199 2.11215 A3 2.03762 -0.00001 -0.00014 0.00112 0.00097 2.03859 A4 2.04501 -0.00004 -0.00015 -0.00014 -0.00029 2.04472 A5 2.12981 0.00017 0.00014 0.00034 0.00048 2.13029 A6 2.12206 -0.00000 -0.00002 -0.00011 -0.00013 2.12193 A7 2.03111 -0.00016 -0.00012 -0.00028 -0.00040 2.03071 A8 2.16601 0.00005 -0.00005 0.00088 0.00083 2.16684 A9 2.06265 -0.00010 0.00003 -0.00091 -0.00088 2.06177 A10 2.05417 0.00005 0.00002 0.00008 0.00009 2.05427 A11 2.16512 -0.00001 0.00007 0.00005 0.00012 2.16523 A12 2.01259 -0.00000 0.00021 -0.00042 -0.00022 2.01238 A13 2.10502 0.00001 -0.00029 0.00048 0.00019 2.10521 A14 2.15816 0.00003 0.00012 0.00009 0.00021 2.15838 A15 2.02353 -0.00004 -0.00009 -0.00022 -0.00031 2.02322 A16 2.10147 0.00001 -0.00003 0.00013 0.00009 2.10157 A17 2.07613 -0.00003 -0.00006 -0.00005 -0.00011 2.07602 A18 2.07428 -0.00005 -0.00021 -0.00055 -0.00075 2.07352 A19 2.13278 0.00008 0.00026 0.00060 0.00086 2.13364 A20 2.06739 -0.00000 -0.00001 -0.00002 -0.00003 2.06737 A21 2.10066 -0.00002 -0.00003 -0.00012 -0.00015 2.10050 A22 2.11514 0.00002 0.00003 0.00014 0.00018 2.11531 D1 0.14515 0.00013 -0.00062 0.00125 0.00062 0.14577 D2 -3.01777 0.00002 -0.00079 -0.00109 -0.00187 -3.01964 D3 2.76778 0.00007 -0.00222 0.00938 0.00716 2.77494 D4 -0.39514 -0.00004 -0.00239 0.00705 0.00467 -0.39047 D5 0.00489 0.00002 -0.00000 0.00097 0.00096 0.00586 D6 -3.10441 -0.00006 0.00027 -0.00277 -0.00250 -3.10691 D7 0.01499 -0.00000 0.00004 -0.00035 -0.00031 0.01469 D8 -3.13287 -0.00001 0.00007 -0.00070 -0.00063 -3.13349 D9 2.80528 0.00004 -0.00009 0.00789 0.00780 2.81308 D10 -0.30728 0.00001 -0.00003 0.00610 0.00607 -0.30121 D11 -0.31510 0.00014 0.00007 0.01021 0.01028 -0.30482 D12 2.85554 0.00011 0.00013 0.00842 0.00854 2.86408 D13 -3.13823 -0.00005 0.00003 -0.00251 -0.00248 -3.14071 D14 -0.03055 0.00003 -0.00025 0.00140 0.00115 -0.02940 D15 -0.02555 -0.00002 -0.00003 -0.00074 -0.00077 -0.02632 D16 3.08213 0.00006 -0.00031 0.00317 0.00286 3.08499 D17 3.14082 0.00003 -0.00003 0.00156 0.00153 -3.14083 D18 0.00106 0.00003 -0.00007 0.00155 0.00148 0.00254 D19 0.02638 0.00001 0.00003 -0.00013 -0.00010 0.02628 D20 -3.11337 0.00000 -0.00001 -0.00014 -0.00016 -3.11353 D21 -0.01303 -0.00001 -0.00004 -0.00046 -0.00050 -0.01353 D22 3.12742 -0.00001 -0.00003 -0.00031 -0.00033 3.12708 D23 3.13510 -0.00000 -0.00007 -0.00010 -0.00017 3.13493 D24 -0.00764 0.00000 -0.00006 0.00006 -0.00000 -0.00764 D25 -0.00870 0.00001 0.00000 0.00068 0.00069 -0.00802 D26 3.13405 0.00001 -0.00001 0.00053 0.00051 3.13456 D27 3.13099 0.00001 0.00004 0.00070 0.00074 3.13173 D28 -0.00945 0.00001 0.00003 0.00054 0.00057 -0.00888 Item Value Threshold Converged? Maximum Force 0.000510 0.002500 YES RMS Force 0.000118 0.001667 YES Maximum Displacement 0.024397 0.010000 NO RMS Displacement 0.005307 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.273647 0.000000 3 N 4.787384 4.251261 0.000000 4 C 1.224557 1.373015 3.805875 0.000000 5 C 2.383499 2.443600 2.418687 1.501820 0.000000 6 C 3.647649 2.921280 1.337265 2.565365 1.401112 7 C 4.978923 5.006914 1.338774 4.234856 2.733120 8 C 2.829903 3.692699 2.803790 2.489088 1.399398 9 C 4.212202 4.833949 2.412163 3.766445 2.402885 10 H 2.467346 1.011527 5.261820 2.026986 3.348799 11 H 3.157526 1.009557 3.925952 2.081568 2.638008 12 H 3.998194 2.650275 2.054356 2.815871 2.169080 13 H 6.052941 6.061746 2.062194 5.323407 3.821594 14 H 2.509572 3.991468 3.888897 2.656834 2.144847 15 H 4.900482 5.803402 3.381433 4.649344 3.399173 6 7 8 9 10 6 C 0.000000 7 C 2.283576 0.000000 8 C 2.396731 2.394881 0.000000 9 C 2.723829 1.397245 1.390125 0.000000 10 H 3.931731 5.983847 4.484050 5.712342 0.000000 11 H 2.677612 4.843380 3.963515 4.910811 1.721437 12 H 1.089433 3.249753 3.395222 3.812024 3.620225 13 H 3.253714 1.088925 3.389283 2.162964 7.047796 14 H 3.380332 3.398628 1.085482 2.172801 4.597718 15 H 3.808921 2.159889 2.162379 1.085999 6.631060 11 12 13 14 15 11 H 0.000000 12 H 2.189197 0.000000 13 H 5.834202 4.111087 0.000000 14 H 4.456061 4.295410 4.316436 0.000000 15 H 5.932823 4.896388 2.497205 2.531925 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.266682 1.208162 -0.249797 2 7 0 2.403941 -1.018013 0.191535 3 7 0 -1.827826 -1.269580 -0.127967 4 6 0 1.704699 0.143158 -0.027357 5 6 0 0.207043 0.032602 -0.011021 6 6 0 -0.494097 -1.173389 -0.141804 7 6 0 -2.520940 -0.133023 0.013970 8 6 0 -0.540133 1.209533 0.110953 9 6 0 -1.927679 1.126795 0.128835 10 1 0 3.405450 -0.913626 0.287809 11 1 0 1.979400 -1.798401 0.671081 12 1 0 0.038825 -2.111533 -0.292612 13 1 0 -3.604915 -0.235413 0.030449 14 1 0 -0.015350 2.156703 0.186727 15 1 0 -2.543021 2.016073 0.228490 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8799803 1.2288053 0.9438343 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2282822882 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -416.986819091 A.U. after 11 cycles Convg = 0.5023D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000193448 RMS 0.000056845 Step number 13 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.05D-01 RLast= 1.99D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00471 0.01534 0.01837 0.01933 0.01955 Eigenvalues --- 0.02012 0.02019 0.02104 0.02208 0.02247 Eigenvalues --- 0.02606 0.03757 0.15561 0.15844 0.16007 Eigenvalues --- 0.16042 0.16098 0.16459 0.22023 0.22650 Eigenvalues --- 0.23668 0.24590 0.25783 0.29230 0.35984 Eigenvalues --- 0.40133 0.41920 0.43526 0.43846 0.44044 Eigenvalues --- 0.44148 0.44818 0.47166 0.52306 0.56987 Eigenvalues --- 0.59207 0.61893 0.67270 0.984971000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.21094 0.00101 -0.57052 0.52474 -0.25683 DIIS coeff's: 0.09067 Cosine: 0.678 > 0.500 Length: 1.525 GDIIS step was calculated using 6 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00073266 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31408 -0.00016 -0.00028 -0.00003 -0.00030 2.31377 R2 2.59462 -0.00002 0.00018 0.00022 0.00040 2.59502 R3 1.91151 -0.00009 0.00008 0.00000 0.00009 1.91159 R4 1.90779 -0.00012 0.00000 0.00002 0.00002 1.90781 R5 2.52706 0.00002 0.00009 -0.00001 0.00008 2.52715 R6 2.52992 -0.00004 0.00002 -0.00001 0.00001 2.52993 R7 2.83803 0.00019 0.00083 -0.00003 0.00080 2.83883 R8 2.64772 0.00001 -0.00012 0.00003 -0.00009 2.64763 R9 2.64448 -0.00001 0.00003 -0.00002 0.00001 2.64449 R10 2.05873 -0.00011 0.00005 -0.00009 -0.00003 2.05870 R11 2.64041 0.00004 0.00002 0.00001 0.00003 2.64044 R12 2.05777 -0.00011 0.00003 -0.00008 -0.00005 2.05772 R13 2.62696 -0.00001 -0.00002 0.00000 -0.00002 2.62694 R14 2.05126 -0.00009 0.00001 -0.00007 -0.00005 2.05121 R15 2.05224 -0.00009 0.00002 -0.00006 -0.00004 2.05220 A1 2.01765 0.00005 -0.00041 -0.00022 -0.00062 2.01703 A2 2.11215 -0.00009 -0.00099 -0.00044 -0.00141 2.11075 A3 2.03859 -0.00003 -0.00072 -0.00039 -0.00109 2.03750 A4 2.04472 0.00002 -0.00004 0.00006 0.00002 2.04474 A5 2.13029 -0.00007 0.00027 -0.00009 0.00018 2.13047 A6 2.12193 -0.00001 0.00000 -0.00004 -0.00004 2.12189 A7 2.03071 0.00008 -0.00026 0.00011 -0.00014 2.03057 A8 2.16684 0.00008 0.00023 0.00006 0.00029 2.16713 A9 2.06177 -0.00007 -0.00033 -0.00006 -0.00038 2.06138 A10 2.05427 -0.00001 0.00011 -0.00001 0.00010 2.05437 A11 2.16523 -0.00001 -0.00005 -0.00003 -0.00008 2.16516 A12 2.01238 -0.00005 -0.00011 -0.00008 -0.00019 2.01219 A13 2.10521 0.00006 0.00014 0.00008 0.00022 2.10543 A14 2.15838 -0.00002 0.00004 -0.00003 0.00001 2.15839 A15 2.02322 0.00001 -0.00006 0.00001 -0.00005 2.02317 A16 2.10157 0.00002 0.00002 0.00003 0.00005 2.10162 A17 2.07602 0.00002 -0.00005 0.00003 -0.00002 2.07599 A18 2.07352 0.00000 -0.00013 0.00003 -0.00010 2.07342 A19 2.13364 -0.00002 0.00018 -0.00006 0.00013 2.13377 A20 2.06737 0.00000 -0.00002 -0.00000 -0.00002 2.06735 A21 2.10050 -0.00000 -0.00008 0.00002 -0.00006 2.10045 A22 2.11531 0.00000 0.00009 -0.00002 0.00007 2.11539 D1 0.14577 0.00006 0.00224 0.00126 0.00351 0.14928 D2 -3.01964 0.00011 0.00318 0.00049 0.00367 -3.01597 D3 2.77494 -0.00009 -0.00213 -0.00103 -0.00316 2.77178 D4 -0.39047 -0.00004 -0.00119 -0.00180 -0.00300 -0.39347 D5 0.00586 -0.00002 -0.00013 -0.00044 -0.00057 0.00528 D6 -3.10691 0.00004 0.00047 0.00080 0.00127 -3.10565 D7 0.01469 0.00000 0.00020 -0.00020 0.00000 0.01469 D8 -3.13349 0.00001 0.00023 0.00028 0.00051 -3.13299 D9 2.81308 0.00006 -0.00032 0.00211 0.00178 2.81486 D10 -0.30121 0.00006 -0.00050 0.00202 0.00152 -0.29969 D11 -0.30482 0.00001 -0.00126 0.00288 0.00162 -0.30320 D12 2.86408 0.00001 -0.00144 0.00279 0.00135 2.86543 D13 -3.14071 0.00002 -0.00017 0.00060 0.00043 -3.14028 D14 -0.02940 -0.00004 -0.00081 -0.00070 -0.00151 -0.03091 D15 -0.02632 0.00002 0.00001 0.00068 0.00069 -0.02563 D16 3.08499 -0.00004 -0.00063 -0.00062 -0.00125 3.08374 D17 -3.14083 -0.00001 0.00023 -0.00020 0.00002 -3.14081 D18 0.00254 -0.00001 0.00034 -0.00043 -0.00008 0.00246 D19 0.02628 -0.00001 0.00006 -0.00028 -0.00023 0.02605 D20 -3.11353 -0.00001 0.00017 -0.00051 -0.00034 -3.11387 D21 -0.01353 0.00001 -0.00014 0.00056 0.00042 -0.01311 D22 3.12708 0.00001 -0.00017 0.00042 0.00025 3.12733 D23 3.13493 -0.00000 -0.00017 0.00006 -0.00011 3.13482 D24 -0.00764 -0.00001 -0.00020 -0.00008 -0.00028 -0.00792 D25 -0.00802 -0.00001 0.00001 -0.00029 -0.00028 -0.00830 D26 3.13456 -0.00000 0.00004 -0.00014 -0.00011 3.13446 D27 3.13173 -0.00001 -0.00011 -0.00006 -0.00017 3.13156 D28 -0.00888 -0.00000 -0.00008 0.00009 0.00001 -0.00887 Item Value Threshold Converged? Maximum Force 0.000193 0.002500 YES RMS Force 0.000057 0.001667 YES Maximum Displacement 0.003276 0.010000 YES RMS Displacement 0.000733 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2246 -DE/DX = -0.0002 ! ! R2 R(2,4) 1.373 -DE/DX = 0.0 ! ! R3 R(2,10) 1.0115 -DE/DX = -0.0001 ! ! R4 R(2,11) 1.0096 -DE/DX = -0.0001 ! ! R5 R(3,6) 1.3373 -DE/DX = 0.0 ! ! R6 R(3,7) 1.3388 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5018 -DE/DX = 0.0002 ! ! R8 R(5,6) 1.4011 -DE/DX = 0.0 ! ! R9 R(5,8) 1.3994 -DE/DX = 0.0 ! ! R10 R(6,12) 1.0894 -DE/DX = -0.0001 ! ! R11 R(7,9) 1.3972 -DE/DX = 0.0 ! ! R12 R(7,13) 1.0889 -DE/DX = -0.0001 ! ! R13 R(8,9) 1.3901 -DE/DX = 0.0 ! ! R14 R(8,14) 1.0855 -DE/DX = -0.0001 ! ! R15 R(9,15) 1.086 -DE/DX = -0.0001 ! ! A1 A(4,2,10) 115.6027 -DE/DX = 0.0001 ! ! A2 A(4,2,11) 121.0175 -DE/DX = -0.0001 ! ! A3 A(10,2,11) 116.8027 -DE/DX = 0.0 ! ! A4 A(6,3,7) 117.154 -DE/DX = 0.0 ! ! A5 A(1,4,2) 122.0567 -DE/DX = -0.0001 ! ! A6 A(1,4,5) 121.5776 -DE/DX = 0.0 ! ! A7 A(2,4,5) 116.3512 -DE/DX = 0.0001 ! ! A8 A(4,5,6) 124.151 -DE/DX = 0.0001 ! ! A9 A(4,5,8) 118.1306 -DE/DX = -0.0001 ! ! A10 A(6,5,8) 117.7007 -DE/DX = 0.0 ! ! A11 A(3,6,5) 124.0587 -DE/DX = 0.0 ! ! A12 A(3,6,12) 115.3008 -DE/DX = -0.0001 ! ! A13 A(5,6,12) 120.6198 -DE/DX = 0.0001 ! ! A14 A(3,7,9) 123.6659 -DE/DX = 0.0 ! ! A15 A(3,7,13) 115.922 -DE/DX = 0.0 ! ! A16 A(9,7,13) 120.411 -DE/DX = 0.0 ! ! A17 A(5,8,9) 118.947 -DE/DX = 0.0 ! ! A18 A(5,8,14) 118.8042 -DE/DX = 0.0 ! ! A19 A(9,8,14) 122.2487 -DE/DX = 0.0 ! ! A20 A(7,9,8) 118.4513 -DE/DX = 0.0 ! ! A21 A(7,9,15) 120.3501 -DE/DX = 0.0 ! ! A22 A(8,9,15) 121.1986 -DE/DX = 0.0 ! ! D1 D(10,2,4,1) 8.3517 -DE/DX = 0.0001 ! ! D2 D(10,2,4,5) -173.0128 -DE/DX = 0.0001 ! ! D3 D(11,2,4,1) 158.9923 -DE/DX = -0.0001 ! ! D4 D(11,2,4,5) -22.3723 -DE/DX = 0.0 ! ! D5 D(7,3,6,5) 0.3356 -DE/DX = 0.0 ! ! D6 D(7,3,6,12) -178.0129 -DE/DX = 0.0 ! ! D7 D(6,3,7,9) 0.8414 -DE/DX = 0.0 ! ! D8 D(6,3,7,13) -179.536 -DE/DX = 0.0 ! ! D9 D(1,4,5,6) 161.1775 -DE/DX = 0.0001 ! ! D10 D(1,4,5,8) -17.2579 -DE/DX = 0.0001 ! ! D11 D(2,4,5,6) -17.465 -DE/DX = 0.0 ! ! D12 D(2,4,5,8) 164.0996 -DE/DX = 0.0 ! ! D13 D(4,5,6,3) -179.9495 -DE/DX = 0.0 ! ! D14 D(4,5,6,12) -1.6846 -DE/DX = 0.0 ! ! D15 D(8,5,6,3) -1.5079 -DE/DX = 0.0 ! ! D16 D(8,5,6,12) 176.7571 -DE/DX = 0.0 ! ! D17 D(4,5,8,9) -179.9565 -DE/DX = 0.0 ! ! D18 D(4,5,8,14) 0.1455 -DE/DX = 0.0 ! ! D19 D(6,5,8,9) 1.5058 -DE/DX = 0.0 ! ! D20 D(6,5,8,14) -178.3921 -DE/DX = 0.0 ! ! D21 D(3,7,9,8) -0.7753 -DE/DX = 0.0 ! ! D22 D(3,7,9,15) 179.1687 -DE/DX = 0.0 ! ! D23 D(13,7,9,8) 179.6184 -DE/DX = 0.0 ! ! D24 D(13,7,9,15) -0.4376 -DE/DX = 0.0 ! ! D25 D(5,8,9,7) -0.4593 -DE/DX = 0.0 ! ! D26 D(5,8,9,15) 179.5972 -DE/DX = 0.0 ! ! D27 D(14,8,9,7) 179.4349 -DE/DX = 0.0 ! ! D28 D(14,8,9,15) -0.5086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.273647 0.000000 3 N 4.787384 4.251261 0.000000 4 C 1.224557 1.373015 3.805875 0.000000 5 C 2.383499 2.443600 2.418687 1.501820 0.000000 6 C 3.647649 2.921280 1.337265 2.565365 1.401112 7 C 4.978923 5.006914 1.338774 4.234856 2.733120 8 C 2.829903 3.692699 2.803790 2.489088 1.399398 9 C 4.212202 4.833949 2.412163 3.766445 2.402885 10 H 2.467346 1.011527 5.261820 2.026986 3.348799 11 H 3.157526 1.009557 3.925952 2.081568 2.638008 12 H 3.998194 2.650275 2.054356 2.815871 2.169080 13 H 6.052941 6.061746 2.062194 5.323407 3.821594 14 H 2.509572 3.991468 3.888897 2.656834 2.144847 15 H 4.900482 5.803402 3.381433 4.649344 3.399173 6 7 8 9 10 6 C 0.000000 7 C 2.283576 0.000000 8 C 2.396731 2.394881 0.000000 9 C 2.723829 1.397245 1.390125 0.000000 10 H 3.931731 5.983847 4.484050 5.712342 0.000000 11 H 2.677612 4.843380 3.963515 4.910811 1.721437 12 H 1.089433 3.249753 3.395222 3.812024 3.620225 13 H 3.253714 1.088925 3.389283 2.162964 7.047796 14 H 3.380332 3.398628 1.085482 2.172801 4.597718 15 H 3.808921 2.159889 2.162379 1.085999 6.631060 11 12 13 14 15 11 H 0.000000 12 H 2.189197 0.000000 13 H 5.834202 4.111087 0.000000 14 H 4.456061 4.295410 4.316436 0.000000 15 H 5.932823 4.896388 2.497205 2.531925 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.266682 1.208162 -0.249797 2 7 0 2.403941 -1.018013 0.191535 3 7 0 -1.827826 -1.269580 -0.127967 4 6 0 1.704699 0.143158 -0.027357 5 6 0 0.207043 0.032602 -0.011021 6 6 0 -0.494097 -1.173389 -0.141804 7 6 0 -2.520940 -0.133023 0.013970 8 6 0 -0.540133 1.209533 0.110953 9 6 0 -1.927679 1.126795 0.128835 10 1 0 3.405450 -0.913626 0.287809 11 1 0 1.979400 -1.798401 0.671081 12 1 0 0.038825 -2.111533 -0.292612 13 1 0 -3.604915 -0.235413 0.030449 14 1 0 -0.015350 2.156703 0.186727 15 1 0 -2.543021 2.016073 0.228490 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8799803 1.2288053 0.9438343 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12051 -14.36486 -14.34041 -10.30007 -10.23759 Alpha occ. eigenvalues -- -10.23440 -10.21600 -10.21452 -10.20859 -1.03901 Alpha occ. eigenvalues -- -0.95101 -0.91137 -0.81593 -0.77656 -0.66432 Alpha occ. eigenvalues -- -0.64008 -0.59306 -0.55846 -0.52340 -0.50401 Alpha occ. eigenvalues -- -0.47745 -0.44725 -0.42621 -0.41877 -0.40443 Alpha occ. eigenvalues -- -0.39330 -0.37888 -0.29469 -0.28100 -0.27309 Alpha occ. eigenvalues -- -0.26865 -0.25359 Alpha virt. eigenvalues -- -0.04883 -0.03005 0.04786 0.07269 0.10553 Alpha virt. eigenvalues -- 0.12047 0.15329 0.15565 0.16429 0.17888 Alpha virt. eigenvalues -- 0.23268 0.24891 0.28494 0.29466 0.32022 Alpha virt. eigenvalues -- 0.35145 0.41306 0.43732 0.45422 0.50294 Alpha virt. eigenvalues -- 0.54148 0.55190 0.55986 0.58351 0.58577 Alpha virt. eigenvalues -- 0.58794 0.60776 0.62682 0.63416 0.64203 Alpha virt. eigenvalues -- 0.65774 0.67545 0.69532 0.72505 0.75007 Alpha virt. eigenvalues -- 0.78907 0.81076 0.81973 0.83802 0.85033 Alpha virt. eigenvalues -- 0.86164 0.86709 0.88324 0.91177 0.91731 Alpha virt. eigenvalues -- 0.97071 0.97926 1.00894 1.04601 1.05631 Alpha virt. eigenvalues -- 1.07479 1.14458 1.17066 1.18288 1.21763 Alpha virt. eigenvalues -- 1.24326 1.29385 1.32996 1.38260 1.40627 Alpha virt. eigenvalues -- 1.41610 1.43240 1.46092 1.47583 1.49608 Alpha virt. eigenvalues -- 1.51258 1.64382 1.68408 1.71532 1.75244 Alpha virt. eigenvalues -- 1.78869 1.80214 1.82984 1.85906 1.88896 Alpha virt. eigenvalues -- 1.89065 1.94005 2.00721 2.03957 2.08827 Alpha virt. eigenvalues -- 2.11424 2.13833 2.16259 2.18072 2.19152 Alpha virt. eigenvalues -- 2.23844 2.25901 2.30837 2.34269 2.35829 Alpha virt. eigenvalues -- 2.42956 2.48512 2.53274 2.57705 2.60259 Alpha virt. eigenvalues -- 2.62350 2.66598 2.70085 2.72888 2.76678 Alpha virt. eigenvalues -- 2.79108 2.90425 2.97896 3.04293 3.14935 Alpha virt. eigenvalues -- 3.39113 3.81111 4.01025 4.05405 4.11231 Alpha virt. eigenvalues -- 4.13307 4.21256 4.32688 4.44747 4.65196 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.499898 2 N -0.753679 3 N -0.411765 4 C 0.535789 5 C 0.062865 6 C -0.008325 7 C 0.046315 8 C -0.125079 9 C -0.144020 10 H 0.344744 11 H 0.337327 12 H 0.141103 13 H 0.149753 14 H 0.178332 15 H 0.146539 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.499898 2 N -0.071608 3 N -0.411765 4 C 0.535789 5 C 0.062865 6 C 0.132777 7 C 0.196068 8 C 0.053253 9 C 0.002519 10 H 0.000000 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): = 1167.6018 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1782 Y= -1.0798 Z= 1.5660 Tot= 1.9105 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H6N2O1\MILO\23-Dec-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Nicotinamide_3453\\0,1\O,2.315799963 2,1.0718234102,-0.3849226055\N,2.3516869466,-1.1419633594,0.1321188009 \N,-1.8971804925,-1.1703872353,-0.0076527555\C,1.707262056,0.047789581 1,-0.1010648578\C,0.2078477167,0.0207213742,-0.0205212304\C,-0.5619772 552,-1.1485150937,-0.078586658\C,-2.5216168408,0.0069272942,0.12011658 84\C,-0.4691962523,1.2406184327,0.0880014167\C,-1.8571971852,1.2352827 713,0.1646412867\H,3.3605236948,-1.0897675715,0.1841766672\H,1.9063946 515,-1.8806941775,0.656710586\H,-0.0870686756,-2.1192998665,-0.2160761 205\H,-3.6078711049,-0.0348284326,0.1838835325\H,0.1084569057,2.159421 409,0.107743111\H,-2.4191137907,2.1600893617,0.2561614767\\Version=IA6 4L-G03RevC.02\State=1-A\HF=-416.9868191\RMSD=5.023e-09\RMSF=8.834e-05\ Dipole=-0.0668196,-0.3987803,0.6336374\PG=C01 [X(C6H6N2O1)]\\@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 5 minutes 7.8 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 09:42:15 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21036.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22657. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-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 ------------------------------------------------- ----------------- Nicotinamide_3453 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,2.3157999632,1.0718234102,-0.3849226055 N,0,2.3516869466,-1.1419633594,0.1321188009 N,0,-1.8971804925,-1.1703872353,-0.0076527555 C,0,1.707262056,0.0477895811,-0.1010648578 C,0,0.2078477167,0.0207213742,-0.0205212304 C,0,-0.5619772552,-1.1485150937,-0.078586658 C,0,-2.5216168408,0.0069272942,0.1201165884 C,0,-0.4691962523,1.2406184327,0.0880014167 C,0,-1.8571971852,1.2352827713,0.1646412867 H,0,3.3605236948,-1.0897675715,0.1841766672 H,0,1.9063946515,-1.8806941775,0.656710586 H,0,-0.0870686756,-2.1192998665,-0.2160761205 H,0,-3.6078711049,-0.0348284326,0.1838835325 H,0,0.1084569057,2.159421409,0.107743111 H,0,-2.4191137907,2.1600893617,0.2561614767 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 2.273647 0.000000 3 N 4.787384 4.251261 0.000000 4 C 1.224557 1.373015 3.805875 0.000000 5 C 2.383499 2.443600 2.418687 1.501820 0.000000 6 C 3.647649 2.921280 1.337265 2.565365 1.401112 7 C 4.978923 5.006914 1.338774 4.234856 2.733120 8 C 2.829903 3.692699 2.803790 2.489088 1.399398 9 C 4.212202 4.833949 2.412163 3.766445 2.402885 10 H 2.467346 1.011527 5.261820 2.026986 3.348799 11 H 3.157526 1.009557 3.925952 2.081568 2.638008 12 H 3.998194 2.650275 2.054356 2.815871 2.169080 13 H 6.052941 6.061746 2.062194 5.323407 3.821594 14 H 2.509572 3.991468 3.888897 2.656834 2.144847 15 H 4.900482 5.803402 3.381433 4.649344 3.399173 6 7 8 9 10 6 C 0.000000 7 C 2.283576 0.000000 8 C 2.396731 2.394881 0.000000 9 C 2.723829 1.397245 1.390125 0.000000 10 H 3.931731 5.983847 4.484050 5.712342 0.000000 11 H 2.677612 4.843380 3.963515 4.910811 1.721437 12 H 1.089433 3.249753 3.395222 3.812024 3.620225 13 H 3.253714 1.088925 3.389283 2.162964 7.047796 14 H 3.380332 3.398628 1.085482 2.172801 4.597718 15 H 3.808921 2.159889 2.162379 1.085999 6.631060 11 12 13 14 15 11 H 0.000000 12 H 2.189197 0.000000 13 H 5.834202 4.111087 0.000000 14 H 4.456061 4.295410 4.316436 0.000000 15 H 5.932823 4.896388 2.497205 2.531925 0.000000 Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.266682 1.208162 -0.249797 2 7 0 2.403941 -1.018013 0.191535 3 7 0 -1.827826 -1.269580 -0.127967 4 6 0 1.704699 0.143158 -0.027357 5 6 0 0.207043 0.032602 -0.011021 6 6 0 -0.494097 -1.173389 -0.141804 7 6 0 -2.520940 -0.133023 0.013970 8 6 0 -0.540133 1.209533 0.110953 9 6 0 -1.927679 1.126795 0.128835 10 1 0 3.405450 -0.913626 0.287809 11 1 0 1.979400 -1.798401 0.671081 12 1 0 0.038825 -2.111533 -0.292612 13 1 0 -3.604915 -0.235413 0.030449 14 1 0 -0.015350 2.156703 0.186727 15 1 0 -2.543021 2.016073 0.228490 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8799803 1.2288053 0.9438343 111 basis functions, 171 primitive gaussians, 111 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2282822882 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) 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) SCF Done: E(RPBE+HF-PBE) = -414.240682227 A.U. after 13 cycles Convg = 0.5037D-08 -V/T = 2.0082 S**2 = 0.0000 NROrb= 111 NOA= 32 NOB= 32 NVA= 79 NVB= 79 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 O Isotropic = -57.1328 Anisotropy = 620.7768 XX= -181.8730 YX= -59.9033 ZX= 10.5617 XY= -68.3719 YY= -311.8918 ZY= 153.1395 XZ= 8.4184 YZ= 149.7546 ZZ= 322.3665 Eigenvalues: -368.5871 -159.5296 356.7184 2 N Isotropic = 186.3023 Anisotropy = 103.1769 XX= 172.3503 YX= -55.0712 ZX= 19.5203 XY= -89.3426 YY= 191.3906 ZY= 5.9396 XZ= 15.1809 YZ= 11.9811 ZZ= 195.1662 Eigenvalues: 105.0460 198.7741 255.0869 3 N Isotropic = -39.9902 Anisotropy = 536.9539 XX= -295.6380 YX= 102.1771 ZX= 23.8391 XY= 100.8843 YY= -136.7202 ZY= -54.7089 XZ= 6.4047 YZ= -45.9060 ZZ= 312.3874 Eigenvalues: -347.0481 -90.9016 317.9790 4 C Isotropic = 60.0110 Anisotropy = 100.9381 XX= -5.9825 YX= 32.4116 ZX= -8.3514 XY= 41.2222 YY= 65.1835 ZY= 15.3452 XZ= -7.2581 YZ= 24.3176 ZZ= 120.8322 Eigenvalues: -23.1736 75.9036 127.3031 5 C Isotropic = 91.1410 Anisotropy = 144.1859 XX= 8.8952 YX= -2.6334 ZX= 0.1687 XY= -17.6961 YY= 81.3595 ZY= -11.0097 XZ= 8.1640 YZ= -29.5628 ZZ= 183.1685 Eigenvalues: 7.4855 78.6727 187.2650 6 C Isotropic = 74.8979 Anisotropy = 142.9418 XX= 34.2414 YX= 55.7308 ZX= 9.8066 XY= 21.7922 YY= 23.3905 ZY= -20.2347 XZ= 1.5127 YZ= -22.6409 ZZ= 167.0618 Eigenvalues: -12.5407 67.0420 170.1924 7 C Isotropic = 69.8661 Anisotropy = 157.1493 XX= -26.2497 YX= -3.7795 ZX= 4.1458 XY= 18.7069 YY= 62.3960 ZY= -12.0677 XZ= 4.9650 YZ= -10.2317 ZZ= 173.4521 Eigenvalues: -27.0239 61.9900 174.6323 8 C Isotropic = 85.1409 Anisotropy = 181.1657 XX= 45.8631 YX= -25.3270 ZX= -0.3917 XY= -22.7822 YY= 5.7015 ZY= -18.8772 XZ= 3.9004 YZ= -20.6565 ZZ= 203.8580 Eigenvalues: -6.9596 56.4642 205.9180 9 C Isotropic = 95.5216 Anisotropy = 155.7325 XX= 66.8428 YX= 27.8111 ZX= 5.5421 XY= 42.8225 YY= 22.3480 ZY= -18.3016 XZ= 8.6968 YZ= -18.1076 ZZ= 197.3739 Eigenvalues: 0.9430 86.2785 199.3433 10 H Isotropic = 27.8177 Anisotropy = 14.2050 XX= 36.5827 YX= -0.9845 ZX= 0.6110 XY= -4.6092 YY= 23.1297 ZY= 0.0180 XZ= 2.1935 YZ= -0.3680 ZZ= 23.7406 Eigenvalues: 22.5612 23.6041 37.2876 11 H Isotropic = 26.7708 Anisotropy = 10.1036 XX= 26.2223 YX= 1.0312 ZX= 0.1987 XY= -0.1198 YY= 31.1896 ZY= -3.6871 XZ= 1.0329 YZ= -6.2189 ZZ= 22.9005 Eigenvalues: 20.4884 26.3174 33.5065 12 H Isotropic = 22.8554 Anisotropy = 7.0584 XX= 25.1050 YX= 3.0922 ZX= 1.0011 XY= 1.9005 YY= 24.6627 ZY= 0.4011 XZ= 0.7951 YZ= 1.2637 ZZ= 18.7987 Eigenvalues: 18.6276 22.3777 27.5611 13 H Isotropic = 22.9338 Anisotropy = 4.6842 XX= 23.4411 YX= 0.9410 ZX= 0.0916 XY= 1.4010 YY= 25.4828 ZY= 0.4778 XZ= -0.1942 YZ= 0.6748 ZZ= 19.8776 Eigenvalues: 19.8105 22.9344 26.0566 14 H Isotropic = 23.4671 Anisotropy = 5.7070 XX= 26.3808 YX= -1.3968 ZX= -0.3248 XY= -1.4732 YY= 24.7583 ZY= 0.1969 XZ= -0.8843 YZ= 0.3348 ZZ= 19.2622 Eigenvalues: 19.2072 23.9223 27.2717 15 H Isotropic = 24.3940 Anisotropy = 3.5690 XX= 26.7252 YX= -0.1654 ZX= -0.0779 XY= 0.7866 YY= 24.7047 ZY= 0.1531 XZ= 0.2020 YZ= 0.1522 ZZ= 21.7520 Eigenvalues: 21.7437 24.6649 26.7733 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09170 -14.34582 -14.33271 -10.29075 -10.23313 Alpha occ. eigenvalues -- -10.22925 -10.21243 -10.21113 -10.20390 -1.08574 Alpha occ. eigenvalues -- -1.00092 -0.93874 -0.85196 -0.80826 -0.69185 Alpha occ. eigenvalues -- -0.66666 -0.61421 -0.57888 -0.53928 -0.52949 Alpha occ. eigenvalues -- -0.49618 -0.46643 -0.44786 -0.43196 -0.41602 Alpha occ. eigenvalues -- -0.41233 -0.39441 -0.31056 -0.28929 -0.28419 Alpha occ. eigenvalues -- -0.27301 -0.25824 Alpha virt. eigenvalues -- -0.04230 -0.02236 0.06240 0.10804 0.13411 Alpha virt. eigenvalues -- 0.15820 0.17007 0.18356 0.19985 0.21367 Alpha virt. eigenvalues -- 0.25910 0.27078 0.31260 0.32777 0.36845 Alpha virt. eigenvalues -- 0.40085 0.48491 0.51679 0.53538 0.68514 Alpha virt. eigenvalues -- 0.70966 0.72377 0.73821 0.75214 0.75805 Alpha virt. eigenvalues -- 0.78570 0.80503 0.81655 0.84013 0.85114 Alpha virt. eigenvalues -- 0.85436 0.88012 0.90139 0.92437 0.98727 Alpha virt. eigenvalues -- 1.03171 1.07259 1.10107 1.12082 1.17081 Alpha virt. eigenvalues -- 1.21213 1.21951 1.24128 1.26797 1.34937 Alpha virt. eigenvalues -- 1.35529 1.38708 1.42980 1.48305 1.49454 Alpha virt. eigenvalues -- 1.56030 1.60857 1.62042 1.65453 1.66967 Alpha virt. eigenvalues -- 1.79995 1.90127 1.95685 2.01882 2.03156 Alpha virt. eigenvalues -- 2.08853 2.10319 2.18276 2.21063 2.23138 Alpha virt. eigenvalues -- 2.34810 2.37714 2.42663 2.48269 2.59847 Alpha virt. eigenvalues -- 2.61918 2.67834 2.70824 2.72730 2.77294 Alpha virt. eigenvalues -- 2.82849 2.96812 3.05094 3.47876 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.509671 2 N -0.597893 3 N -0.582748 4 C 0.657426 5 C -0.203428 6 C 0.164964 7 C 0.141251 8 C -0.049308 9 C -0.201813 10 H 0.250340 11 H 0.236301 12 H 0.163502 13 H 0.179570 14 H 0.189481 15 H 0.162026 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.509671 2 N -0.111252 3 N -0.582748 4 C 0.657426 5 C -0.203428 6 C 0.328466 7 C 0.320820 8 C 0.140173 9 C -0.039787 10 H 0.000000 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): = 1167.9622 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0396 Y= -0.9826 Z= 1.6248 Tot= 1.8992 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H6N2O1\MILO\23-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Nicotinamide_3453\\0, 1\O,0,2.3157999632,1.0718234102,-0.3849226055\N,0,2.3516869466,-1.1419 633594,0.1321188009\N,0,-1.8971804925,-1.1703872353,-0.0076527555\C,0, 1.707262056,0.0477895811,-0.1010648578\C,0,0.2078477167,0.0207213742,- 0.0205212304\C,0,-0.5619772552,-1.1485150937,-0.078586658\C,0,-2.52161 68408,0.0069272942,0.1201165884\C,0,-0.4691962523,1.2406184327,0.08800 14167\C,0,-1.8571971852,1.2352827713,0.1646412867\H,0,3.3605236948,-1. 0897675715,0.1841766672\H,0,1.9063946515,-1.8806941775,0.656710586\H,0 ,-0.0870686756,-2.1192998665,-0.2160761205\H,0,-3.6078711049,-0.034828 4326,0.1838835325\H,0,0.1084569057,2.159421409,0.107743111\H,0,-2.4191 137907,2.1600893617,0.2561614767\\Version=IA64L-G03RevC.02\State=1-A\H F=-414.2406822\RMSD=5.037e-09\Dipole=0.0216956,-0.3645334,0.651869\PG= C01 [X(C6H6N2O1)]\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 23.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 09:42:39 2006.