Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-10343.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10344. 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 24-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) --------------------------------- -------------- Urocanate_4043 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 3.3759 -1.6576 0. O 1.7657 -2.9577 0. N -2.1729 0.3641 0. N -1.6105 2.4853 0. C 2.1564 -1.7991 0. C 1.3302 -0.7245 0. C -0.0159 -0.7373 0. C -0.8304 0.3832 0. C -2.6359 1.6221 0. C -0.4966 1.7403 0. H 3.7381 -0.8539 0. H -2.7264 -0.4331 0. H 1.7825 0.1608 0. H -0.4845 -1.6156 0. H -3.621 1.8888 0. H 0.4453 2.1343 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.2277 estimate D2E/DX2 ! ! R2 R(1,11) 0.8815 estimate D2E/DX2 ! ! R3 R(2,5) 1.2227 estimate D2E/DX2 ! ! R4 R(3,8) 1.3426 estimate D2E/DX2 ! ! R5 R(3,9) 1.3405 estimate D2E/DX2 ! ! R6 R(3,12) 0.9705 estimate D2E/DX2 ! ! R7 R(4,9) 1.3404 estimate D2E/DX2 ! ! R8 R(4,10) 1.3401 estimate D2E/DX2 ! ! R9 R(5,6) 1.3555 estimate D2E/DX2 ! ! R10 R(6,7) 1.3462 estimate D2E/DX2 ! ! R11 R(6,13) 0.9941 estimate D2E/DX2 ! ! R12 R(7,8) 1.3853 estimate D2E/DX2 ! ! R13 R(7,14) 0.9955 estimate D2E/DX2 ! ! R14 R(8,10) 1.3975 estimate D2E/DX2 ! ! R15 R(9,15) 1.0206 estimate D2E/DX2 ! ! R16 R(10,16) 1.021 estimate D2E/DX2 ! ! A1 A(5,1,11) 120.878 estimate D2E/DX2 ! ! A2 A(8,3,9) 109.3908 estimate D2E/DX2 ! ! A3 A(8,3,12) 125.5875 estimate D2E/DX2 ! ! A4 A(9,3,12) 125.0217 estimate D2E/DX2 ! ! A5 A(9,4,10) 106.1333 estimate D2E/DX2 ! ! A6 A(1,5,2) 115.2535 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.9362 estimate D2E/DX2 ! ! A8 A(2,5,6) 123.8103 estimate D2E/DX2 ! ! A9 A(5,6,7) 127.0099 estimate D2E/DX2 ! ! A10 A(5,6,13) 115.3828 estimate D2E/DX2 ! ! A11 A(7,6,13) 117.6073 estimate D2E/DX2 ! ! A12 A(6,7,8) 125.4689 estimate D2E/DX2 ! ! A13 A(6,7,14) 118.6261 estimate D2E/DX2 ! ! A14 A(8,7,14) 115.905 estimate D2E/DX2 ! ! A15 A(3,8,7) 125.1986 estimate D2E/DX2 ! ! A16 A(3,8,10) 104.6336 estimate D2E/DX2 ! ! A17 A(7,8,10) 130.1678 estimate D2E/DX2 ! ! A18 A(3,9,4) 109.8854 estimate D2E/DX2 ! ! A19 A(3,9,15) 125.3546 estimate D2E/DX2 ! ! A20 A(4,9,15) 124.76 estimate D2E/DX2 ! ! A21 A(4,10,8) 109.957 estimate D2E/DX2 ! ! A22 A(4,10,16) 123.5248 estimate D2E/DX2 ! ! A23 A(8,10,16) 126.5182 estimate D2E/DX2 ! ! D1 D(11,1,5,2) 180.0 estimate D2E/DX2 ! ! D2 D(11,1,5,6) 0.0 estimate D2E/DX2 ! ! D3 D(9,3,8,7) 180.0 estimate D2E/DX2 ! ! D4 D(9,3,8,10) 0.0 estimate D2E/DX2 ! ! D5 D(12,3,8,7) 0.0 estimate D2E/DX2 ! ! D6 D(12,3,8,10) 180.0 estimate D2E/DX2 ! ! D7 D(8,3,9,4) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,9,15) 180.0 estimate D2E/DX2 ! ! D9 D(12,3,9,4) 180.0 estimate D2E/DX2 ! ! D10 D(12,3,9,15) 0.0 estimate D2E/DX2 ! ! D11 D(10,4,9,3) 0.0 estimate D2E/DX2 ! ! D12 D(10,4,9,15) 180.0 estimate D2E/DX2 ! ! D13 D(9,4,10,8) 0.0 estimate D2E/DX2 ! ! D14 D(9,4,10,16) 180.0 estimate D2E/DX2 ! ! D15 D(1,5,6,7) 180.0 estimate D2E/DX2 ! ! D16 D(1,5,6,13) 0.0 estimate D2E/DX2 ! ! D17 D(2,5,6,7) 0.0 estimate D2E/DX2 ! ! D18 D(2,5,6,13) 180.0 estimate D2E/DX2 ! ! D19 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D20 D(5,6,7,14) 0.0 estimate D2E/DX2 ! ! D21 D(13,6,7,8) 0.0 estimate D2E/DX2 ! ! D22 D(13,6,7,14) 180.0 estimate D2E/DX2 ! ! D23 D(6,7,8,3) 180.0 estimate D2E/DX2 ! ! D24 D(6,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(14,7,8,3) 0.0 estimate D2E/DX2 ! ! D26 D(14,7,8,10) 180.0 estimate D2E/DX2 ! ! D27 D(3,8,10,4) 0.0 estimate D2E/DX2 ! ! D28 D(3,8,10,16) 180.0 estimate D2E/DX2 ! ! D29 D(7,8,10,4) 180.0 estimate D2E/DX2 ! ! D30 D(7,8,10,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.069542 0.000000 3 N 5.905629 5.152371 0.000000 4 N 6.482886 6.405074 2.194489 0.000000 5 C 1.227682 1.222702 4.839656 5.704877 0.000000 6 C 2.248458 2.275268 3.668346 4.353221 1.355497 7 C 3.514436 2.846801 2.421927 3.595539 2.417914 8 C 4.675235 4.230998 1.342636 2.242182 3.699109 9 C 6.848224 6.352059 1.340497 1.340358 5.888187 10 C 5.151891 5.214327 2.168849 1.340074 4.423320 11 H 0.881546 2.883806 6.035184 6.305377 1.842601 12 H 6.223943 5.152918 0.970510 3.124467 5.070275 13 H 2.417747 3.118545 3.960621 4.112876 1.995247 14 H 3.860628 2.620044 2.601904 4.252676 2.647267 15 H 7.844333 7.246040 2.102785 2.097122 6.854120 16 H 4.792382 5.260411 3.160471 2.085549 4.289464 6 7 8 9 10 6 C 0.000000 7 C 1.346161 0.000000 8 C 2.428002 1.385255 0.000000 9 C 4.608306 3.525786 2.189681 0.000000 10 C 3.067970 2.523802 1.397549 2.142563 0.000000 11 H 2.411374 3.755810 4.733034 6.838015 4.966141 12 H 4.067053 2.727517 2.064258 2.057192 3.113788 13 H 0.994149 2.010181 2.622348 4.653779 2.772926 14 H 2.021681 0.995488 2.028509 3.887316 3.355922 15 H 5.598546 4.460173 3.170848 1.020564 3.127927 16 H 2.992622 2.908400 2.166509 3.123482 1.020986 11 12 13 14 15 11 H 0.000000 12 H 6.478181 0.000000 13 H 2.203177 4.547845 0.000000 14 H 4.290750 2.534644 2.880084 0.000000 15 H 7.853582 2.488278 5.673076 4.703026 0.000000 16 H 4.446557 4.080591 2.383864 3.863454 4.073704 16 16 H 0.000000 Framework group CS[SG(C6H6N2O2)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.513433 0.499951 -0.000000 2 8 0 2.340253 2.204842 -0.000000 3 7 0 -2.381368 0.142510 0.000000 4 7 0 -2.446465 -2.051014 0.000000 5 6 0 2.384755 0.982950 -0.000000 6 6 0 1.286693 0.188198 -0.000000 7 6 0 0.000000 0.583889 0.000000 8 6 0 -1.099921 -0.258194 0.000000 9 6 0 -3.183516 -0.931498 0.000000 10 6 0 -1.166503 -1.654156 0.000000 11 1 0 3.631705 -0.373625 -0.000000 12 1 0 -2.684867 1.064344 0.000000 13 1 0 1.468089 -0.789261 -0.000000 14 1 0 -0.199015 1.559281 0.000000 15 1 0 -4.203775 -0.906556 0.000000 16 1 0 -0.375847 -2.300124 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1732438 0.5991901 0.5369930 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.3008474602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -492.115167674 A.U. after 15 cycles Convg = 0.8741D-08 -V/T = 2.0055 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18699 -19.08521 -14.41566 -14.33062 -10.28572 Alpha occ. eigenvalues -- -10.25675 -10.23326 -10.21356 -10.21330 -10.18304 Alpha occ. eigenvalues -- -1.15252 -1.05247 -0.98819 -0.90181 -0.83868 Alpha occ. eigenvalues -- -0.76651 -0.69665 -0.66754 -0.65161 -0.62673 Alpha occ. eigenvalues -- -0.56722 -0.54396 -0.47983 -0.47486 -0.46907 Alpha occ. eigenvalues -- -0.46227 -0.44195 -0.43033 -0.40199 -0.36236 Alpha occ. eigenvalues -- -0.33435 -0.30711 -0.28528 -0.28031 -0.23971 Alpha occ. eigenvalues -- -0.22147 Alpha virt. eigenvalues -- -0.07009 0.02726 0.06650 0.07505 0.07520 Alpha virt. eigenvalues -- 0.12534 0.14333 0.14534 0.15834 0.19330 Alpha virt. eigenvalues -- 0.22629 0.25334 0.28129 0.29488 0.32330 Alpha virt. eigenvalues -- 0.33731 0.39489 0.41641 0.44597 0.47781 Alpha virt. eigenvalues -- 0.49605 0.52898 0.53398 0.56592 0.57395 Alpha virt. eigenvalues -- 0.58713 0.60157 0.60162 0.61351 0.62647 Alpha virt. eigenvalues -- 0.62840 0.65387 0.65895 0.68678 0.69658 Alpha virt. eigenvalues -- 0.76918 0.77037 0.80014 0.80766 0.82271 Alpha virt. eigenvalues -- 0.84049 0.85534 0.86914 0.89020 0.91334 Alpha virt. eigenvalues -- 0.93304 0.93331 0.95383 0.95494 1.00350 Alpha virt. eigenvalues -- 1.02285 1.03857 1.05884 1.06379 1.12353 Alpha virt. eigenvalues -- 1.17007 1.23538 1.23925 1.26289 1.30377 Alpha virt. eigenvalues -- 1.30805 1.32737 1.35607 1.37657 1.41541 Alpha virt. eigenvalues -- 1.46825 1.46911 1.47610 1.50434 1.53195 Alpha virt. eigenvalues -- 1.56681 1.57159 1.61580 1.72068 1.74752 Alpha virt. eigenvalues -- 1.77764 1.83778 1.84453 1.86719 1.90798 Alpha virt. eigenvalues -- 1.90818 1.92973 1.95662 1.98469 2.06096 Alpha virt. eigenvalues -- 2.06264 2.10004 2.13234 2.16132 2.16865 Alpha virt. eigenvalues -- 2.19737 2.22774 2.26213 2.30345 2.31142 Alpha virt. eigenvalues -- 2.37652 2.38705 2.48547 2.53910 2.53963 Alpha virt. eigenvalues -- 2.58729 2.59228 2.62349 2.66506 2.67543 Alpha virt. eigenvalues -- 2.71510 2.74288 2.80261 2.90278 2.93121 Alpha virt. eigenvalues -- 2.95779 3.02378 3.12817 3.20388 3.27177 Alpha virt. eigenvalues -- 3.39132 3.92963 3.94615 4.02094 4.14597 Alpha virt. eigenvalues -- 4.19620 4.26002 4.29046 4.44991 4.46610 Alpha virt. eigenvalues -- 4.63498 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.484519 2 O -0.511105 3 N -0.611576 4 N -0.423655 5 C 0.530244 6 C -0.205973 7 C -0.105589 8 C 0.321640 9 C 0.211481 10 C -0.024852 11 H 0.403487 12 H 0.338307 13 H 0.101485 14 H 0.150266 15 H 0.170553 16 H 0.139807 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.081032 2 O -0.511105 3 N -0.273269 4 N -0.423655 5 C 0.530244 6 C -0.104488 7 C 0.044676 8 C 0.321640 9 C 0.382034 10 C 0.114955 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1901.2144 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8295 Y= -1.6231 Z= 0.0000 Tot= 3.2620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.162712902 RMS 0.034097062 Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02219 0.02284 0.02294 0.02322 0.02463 Eigenvalues --- 0.02475 0.02480 0.02549 0.02677 0.02740 Eigenvalues --- 0.02801 0.03061 0.03971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22651 0.23437 0.25000 0.25000 Eigenvalues --- 0.25000 0.42534 0.44181 0.44248 0.48154 Eigenvalues --- 0.48490 0.48732 0.49955 0.53273 0.53285 Eigenvalues --- 0.53868 0.55846 0.56854 0.57139 0.76451 Eigenvalues --- 0.92059 0.941961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=5.072D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.326D-01. Angle between NR and scaled steps= 10.70 degrees. Angle between quadratic step and forces= 12.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06027099 RMS(Int)= 0.00064518 Iteration 2 RMS(Cart)= 0.00123084 RMS(Int)= 0.00001159 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00001157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31998 0.16271 0.00000 0.12984 0.12984 2.44982 R2 1.66588 0.11595 0.00000 0.10569 0.10569 1.77157 R3 2.31057 0.02785 0.00000 0.02185 0.02185 2.33242 R4 2.53721 0.03528 0.00000 0.04051 0.04054 2.57775 R5 2.53317 0.01866 0.00000 0.02104 0.02104 2.55422 R6 1.83400 0.04194 0.00000 0.04846 0.04846 1.88246 R7 2.53291 -0.00774 0.00000 -0.00955 -0.00958 2.52333 R8 2.53237 0.01826 0.00000 0.01918 0.01917 2.55154 R9 2.56152 0.10422 0.00000 0.11961 0.11961 2.68113 R10 2.54388 0.01053 0.00000 0.01181 0.01181 2.55569 R11 1.87867 0.08692 0.00000 0.10602 0.10602 1.98469 R12 2.61775 0.04616 0.00000 0.05669 0.05669 2.67444 R13 1.88120 0.08462 0.00000 0.10351 0.10351 1.98471 R14 2.64098 0.00611 0.00000 0.00810 0.00812 2.64910 R15 1.92859 0.05098 0.00000 0.06578 0.06578 1.99437 R16 1.92938 0.05133 0.00000 0.06628 0.06628 1.99566 A1 2.10972 -0.01426 0.00000 -0.02894 -0.02894 2.08078 A2 1.90923 -0.00547 0.00000 -0.00742 -0.00740 1.90183 A3 2.19192 0.00158 0.00000 0.00137 0.00135 2.19327 A4 2.18204 0.00389 0.00000 0.00606 0.00604 2.18808 A5 1.85238 -0.00117 0.00000 -0.00616 -0.00621 1.84616 A6 2.01155 0.02718 0.00000 0.04665 0.04665 2.05820 A7 2.11073 -0.01900 0.00000 -0.03261 -0.03261 2.07813 A8 2.16090 -0.00818 0.00000 -0.01404 -0.01404 2.14685 A9 2.21674 -0.02001 0.00000 -0.03621 -0.03621 2.18053 A10 2.01381 0.01403 0.00000 0.02628 0.02628 2.04009 A11 2.05263 0.00598 0.00000 0.00994 0.00994 2.06257 A12 2.18985 0.00317 0.00000 0.00573 0.00573 2.19558 A13 2.07042 -0.00767 0.00000 -0.01522 -0.01522 2.05520 A14 2.02292 0.00450 0.00000 0.00949 0.00949 2.03241 A15 2.18513 -0.00578 0.00000 -0.01113 -0.01115 2.17397 A16 1.82620 -0.00896 0.00000 -0.01295 -0.01291 1.81330 A17 2.27186 0.01474 0.00000 0.02408 0.02406 2.29592 A18 1.91786 0.00730 0.00000 0.01241 0.01239 1.93025 A19 2.18785 -0.00644 0.00000 -0.01187 -0.01186 2.17599 A20 2.17747 -0.00086 0.00000 -0.00054 -0.00053 2.17695 A21 1.91911 0.00830 0.00000 0.01412 0.01412 1.93324 A22 2.15591 -0.00734 0.00000 -0.01355 -0.01355 2.14237 A23 2.20816 -0.00096 0.00000 -0.00058 -0.00058 2.20758 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.162713 0.002500 NO RMS Force 0.034097 0.001667 NO Maximum Displacement 0.175346 0.010000 NO RMS Displacement 0.060064 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.168594 0.000000 3 N 6.041224 5.185429 0.000000 4 N 6.665979 6.496194 2.208991 0.000000 5 C 1.296390 1.234265 4.917752 5.838980 0.000000 6 C 2.341120 2.333278 3.716286 4.429864 1.418793 7 C 3.604939 2.866527 2.460472 3.652154 2.457555 8 C 4.804573 4.281728 1.364088 2.265051 3.781146 9 C 7.003331 6.406272 1.351633 1.335289 5.988883 10 C 5.327093 5.309983 2.178135 1.350217 4.554754 11 H 0.937473 3.013602 6.154035 6.459210 1.935467 12 H 6.349540 5.161068 0.996156 3.162760 5.131687 13 H 2.531250 3.236174 4.044501 4.203234 2.112771 14 H 3.944862 2.587612 2.663130 4.346084 2.664235 15 H 8.028473 7.317119 2.136312 2.121911 6.979304 16 H 4.983870 5.397532 3.206266 2.116848 4.451012 6 7 8 9 10 6 C 0.000000 7 C 1.352412 0.000000 8 C 2.463950 1.415255 0.000000 9 C 4.667322 3.572725 2.210468 0.000000 10 C 3.136409 2.568997 1.401844 2.141617 0.000000 11 H 2.479500 3.829854 4.836879 6.970357 5.109471 12 H 4.117886 2.770705 2.106560 2.092353 3.148784 13 H 1.050251 2.067225 2.685342 4.737662 2.853045 14 H 2.062755 1.050262 2.104770 3.962824 3.445261 15 H 5.688047 4.535450 3.224097 1.055373 3.162514 16 H 3.078966 2.975850 2.200226 3.153086 1.056058 11 12 13 14 15 11 H 0.000000 12 H 6.597376 0.000000 13 H 2.260998 4.645878 0.000000 14 H 4.381496 2.576212 2.984187 0.000000 15 H 8.018800 2.529269 5.791432 4.795888 0.000000 16 H 4.595144 4.152104 2.456565 3.982938 4.135973 16 16 H 0.000000 Framework group CS[SG(C6H6N2O2)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.603926 0.646699 0.000000 2 8 0 2.248346 2.339390 0.000000 3 7 0 -2.408619 0.058745 -0.000000 4 7 0 -2.447045 -2.149912 -0.000000 5 6 0 2.394619 1.113823 0.000000 6 6 0 1.304771 0.205415 0.000000 7 6 0 0.000000 0.561213 -0.000000 8 6 0 -1.100643 -0.328468 -0.000000 9 6 0 -3.192706 -1.042218 -0.000000 10 6 0 -1.164154 -1.728873 -0.000000 11 1 0 3.736007 -0.281422 0.000000 12 1 0 -2.735797 0.999638 -0.000000 13 1 0 1.539658 -0.818233 0.000000 14 1 0 -0.227337 1.586575 -0.000000 15 1 0 -4.247981 -1.027800 -0.000000 16 1 0 -0.344392 -2.394643 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9808866 0.5766578 0.5168231 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 475.8251174835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -492.169984944 A.U. after 13 cycles Convg = 0.6832D-08 -V/T = 2.0080 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.055685860 RMS 0.012425205 Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.70D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02217 0.02284 0.02291 0.02322 0.02464 Eigenvalues --- 0.02475 0.02480 0.02545 0.02677 0.02740 Eigenvalues --- 0.02801 0.03079 0.03971 0.15765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.21850 Eigenvalues --- 0.22000 0.22629 0.23461 0.24871 0.25000 Eigenvalues --- 0.25443 0.42519 0.44211 0.44568 0.48175 Eigenvalues --- 0.48596 0.49953 0.50006 0.52621 0.53367 Eigenvalues --- 0.54443 0.56377 0.56773 0.57046 0.75818 Eigenvalues --- 0.86464 0.987321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.55284 -0.55284 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.06636493 RMS(Int)= 0.00190687 Iteration 2 RMS(Cart)= 0.00352841 RMS(Int)= 0.00001763 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00001706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001706 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.44982 0.05569 0.07178 0.00329 0.07507 2.52490 R2 1.77157 0.03427 0.05843 -0.00847 0.04996 1.82152 R3 2.33242 -0.01384 0.01208 -0.03797 -0.02589 2.30653 R4 2.57775 0.01646 0.02241 0.01365 0.03609 2.61384 R5 2.55422 0.00621 0.01163 0.00014 0.01181 2.56603 R6 1.88246 0.01432 0.02679 0.00087 0.02766 1.91013 R7 2.52333 -0.00690 -0.00530 -0.01241 -0.01770 2.50563 R8 2.55154 0.00859 0.01060 0.00616 0.01671 2.56825 R9 2.68113 0.03917 0.06613 0.01248 0.07860 2.75973 R10 2.55569 -0.00078 0.00653 -0.01196 -0.00543 2.55026 R11 1.98469 0.03073 0.05861 0.00507 0.06368 2.04837 R12 2.67444 0.01728 0.03134 0.00583 0.03718 2.71162 R13 1.98471 0.03027 0.05722 0.00612 0.06334 2.04805 R14 2.64910 -0.00250 0.00449 -0.01504 -0.01058 2.63852 R15 1.99437 0.01942 0.03637 0.00805 0.04442 2.03879 R16 1.99566 0.01965 0.03664 0.00844 0.04508 2.04074 A1 2.08078 -0.01864 -0.01600 -0.13320 -0.14920 1.93158 A2 1.90183 -0.00417 -0.00409 -0.01382 -0.01785 1.88399 A3 2.19327 0.00116 0.00075 0.00175 0.00247 2.19574 A4 2.18808 0.00301 0.00334 0.01207 0.01538 2.20346 A5 1.84616 -0.00124 -0.00343 -0.00905 -0.01253 1.83363 A6 2.05820 0.00692 0.02579 -0.01457 0.01122 2.06942 A7 2.07813 -0.00946 -0.01803 -0.01851 -0.03654 2.04159 A8 2.14685 0.00254 -0.00776 0.03309 0.02532 2.17218 A9 2.18053 -0.01484 -0.02002 -0.05641 -0.07643 2.10410 A10 2.04009 0.00845 0.01453 0.02474 0.03927 2.07936 A11 2.06257 0.00639 0.00549 0.03167 0.03716 2.09973 A12 2.19558 0.00200 0.00317 0.00648 0.00965 2.20523 A13 2.05520 -0.00460 -0.00841 -0.01779 -0.02620 2.02899 A14 2.03241 0.00260 0.00524 0.01131 0.01655 2.04896 A15 2.17397 -0.00574 -0.00617 -0.02460 -0.03076 2.14321 A16 1.81330 -0.00309 -0.00713 0.00216 -0.00497 1.80833 A17 2.29592 0.00883 0.01330 0.02243 0.03573 2.33165 A18 1.93025 0.00469 0.00685 0.01452 0.02140 1.95165 A19 2.17599 -0.00503 -0.00656 -0.02398 -0.03055 2.14544 A20 2.17695 0.00034 -0.00029 0.00946 0.00915 2.18610 A21 1.93324 0.00381 0.00781 0.00619 0.01394 1.94718 A22 2.14237 -0.00427 -0.00749 -0.01534 -0.02280 2.11957 A23 2.20758 0.00046 -0.00032 0.00915 0.00886 2.21644 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.055686 0.002500 NO RMS Force 0.012425 0.001667 NO Maximum Displacement 0.217289 0.010000 NO RMS Displacement 0.067761 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.198806 0.000000 3 N 6.085404 5.127183 0.000000 4 N 6.814837 6.526570 2.222707 0.000000 5 C 1.336117 1.220562 4.909782 5.926570 0.000000 6 C 2.384969 2.374767 3.737029 4.495717 1.460388 7 C 3.621112 2.841308 2.474345 3.691759 2.440874 8 C 4.869512 4.275214 1.383187 2.278485 3.805544 9 C 7.083501 6.371653 1.357883 1.325923 6.011121 10 C 5.475645 5.359204 2.184395 1.359059 4.651070 11 H 0.963908 3.000640 6.085280 6.493964 1.903575 12 H 6.349781 5.054361 1.010796 3.190804 5.080570 13 H 2.605683 3.315224 4.129734 4.326963 2.202104 14 H 3.910096 2.482665 2.690335 4.406454 2.587173 15 H 8.115126 7.271523 2.144845 2.138562 7.002013 16 H 5.197067 5.520184 3.239512 2.131769 4.616126 6 7 8 9 10 6 C 0.000000 7 C 1.349540 0.000000 8 C 2.485129 1.434928 0.000000 9 C 4.698551 3.590304 2.216840 0.000000 10 C 3.198486 2.602214 1.396246 2.131083 0.000000 11 H 2.372703 3.717344 4.771851 6.937456 5.135140 12 H 4.125614 2.778802 2.137955 2.118658 3.169019 13 H 1.083951 2.114839 2.755813 4.831708 2.968013 14 H 2.071173 1.083781 2.159818 3.998095 3.504803 15 H 5.732642 4.563202 3.248700 1.078879 3.179486 16 H 3.178931 3.040619 2.220421 3.160127 1.079914 11 12 13 14 15 11 H 0.000000 12 H 6.496075 0.000000 13 H 2.167237 4.722293 0.000000 14 H 4.249437 2.580369 3.047080 0.000000 15 H 8.000801 2.543576 5.906690 4.828964 0.000000 16 H 4.685041 4.200068 2.591443 4.078181 4.169066 16 16 H 0.000000 Framework group CS[SG(C6H6N2O2)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.579849 1.052553 0.000000 2 8 0 1.972288 2.552719 0.000000 3 7 0 -2.385963 -0.147957 -0.000000 4 7 0 -2.313509 -2.369483 -0.000000 5 6 0 2.282542 1.372247 0.000000 6 6 0 1.327953 0.267035 0.000000 7 6 0 -0.000000 0.507453 0.000000 8 6 0 -1.042790 -0.478248 -0.000000 9 6 0 -3.100692 -1.302517 -0.000000 10 6 0 -1.047800 -1.874485 -0.000000 11 1 0 3.694445 0.095482 0.000000 12 1 0 -2.764472 0.789293 -0.000000 13 1 0 1.699466 -0.751261 0.000000 14 1 0 -0.298565 1.549298 0.000000 15 1 0 -4.179348 -1.324449 -0.000000 16 1 0 -0.187595 -2.527373 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9536011 0.5667774 0.5085864 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 472.0561215545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -492.183696878 A.U. after 14 cycles Convg = 0.8410D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022599991 RMS 0.003616803 Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.66D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02214 0.02284 0.02286 0.02322 0.02464 Eigenvalues --- 0.02476 0.02480 0.02540 0.02677 0.02740 Eigenvalues --- 0.02801 0.03073 0.03971 0.15816 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.16273 0.21018 Eigenvalues --- 0.22019 0.22715 0.23539 0.24560 0.25000 Eigenvalues --- 0.25547 0.41429 0.44214 0.44365 0.45913 Eigenvalues --- 0.48217 0.48628 0.50073 0.51590 0.53409 Eigenvalues --- 0.54540 0.56195 0.56708 0.57047 0.72420 Eigenvalues --- 0.84049 0.992101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.03183 0.09941 -0.13124 Cosine: 1.000 > 0.840 Length: 0.808 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02080901 RMS(Int)= 0.00015783 Iteration 2 RMS(Cart)= 0.00025447 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52490 0.02260 0.01943 0.01090 0.03033 2.55522 R2 1.82152 0.00731 0.01546 -0.00332 0.01214 1.83367 R3 2.30653 -0.00623 0.00204 -0.01207 -0.01002 2.29651 R4 2.61384 0.00481 0.00647 0.00452 0.01100 2.62484 R5 2.56603 -0.00023 0.00314 -0.00317 -0.00002 2.56600 R6 1.91013 0.00005 0.00724 -0.00634 0.00090 1.91102 R7 2.50563 -0.00189 -0.00182 -0.00319 -0.00501 2.50062 R8 2.56825 0.00356 0.00305 0.00428 0.00732 2.57557 R9 2.75973 0.01148 0.01820 0.00680 0.02500 2.78473 R10 2.55026 0.00045 0.00138 -0.00163 -0.00025 2.55001 R11 2.04837 0.00361 0.01594 -0.00677 0.00917 2.05754 R12 2.71162 0.00133 0.00862 -0.00467 0.00396 2.71558 R13 2.04805 0.00419 0.01560 -0.00512 0.01048 2.05853 R14 2.63852 -0.00372 0.00073 -0.01049 -0.00976 2.62876 R15 2.03879 0.00188 0.01005 -0.00457 0.00547 2.04426 R16 2.04074 0.00158 0.01013 -0.00532 0.00482 2.04556 A1 1.93158 0.00182 -0.00855 0.00908 0.00053 1.93211 A2 1.88399 -0.00009 -0.00154 0.00052 -0.00100 1.88298 A3 2.19574 -0.00021 0.00026 -0.00164 -0.00139 2.19434 A4 2.20346 0.00029 0.00128 0.00112 0.00240 2.20586 A5 1.83363 0.00128 -0.00121 0.00556 0.00433 1.83796 A6 2.06942 0.00552 0.00648 0.01246 0.01894 2.08836 A7 2.04159 -0.00318 -0.00544 -0.00811 -0.01355 2.02803 A8 2.17218 -0.00233 -0.00104 -0.00435 -0.00539 2.16679 A9 2.10410 -0.00299 -0.00719 -0.01060 -0.01778 2.08631 A10 2.07936 0.00157 0.00470 0.00341 0.00811 2.08747 A11 2.09973 0.00142 0.00249 0.00718 0.00967 2.10940 A12 2.20523 0.00151 0.00106 0.00632 0.00738 2.21260 A13 2.02899 -0.00134 -0.00283 -0.00483 -0.00766 2.02133 A14 2.04896 -0.00017 0.00177 -0.00149 0.00028 2.04925 A15 2.14321 -0.00154 -0.00244 -0.00627 -0.00872 2.13450 A16 1.80833 -0.00008 -0.00185 0.00289 0.00104 1.80937 A17 2.33165 0.00162 0.00429 0.00338 0.00767 2.33932 A18 1.95165 -0.00062 0.00231 -0.00443 -0.00212 1.94953 A19 2.14544 -0.00042 -0.00253 -0.00224 -0.00477 2.14066 A20 2.18610 0.00104 0.00022 0.00667 0.00689 2.19299 A21 1.94718 -0.00049 0.00230 -0.00454 -0.00225 1.94494 A22 2.11957 -0.00020 -0.00250 0.00020 -0.00230 2.11726 A23 2.21644 0.00069 0.00021 0.00434 0.00455 2.22099 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022600 0.002500 NO RMS Force 0.003617 0.001667 NO Maximum Displacement 0.070394 0.010000 NO RMS Displacement 0.020878 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.220637 0.000000 3 N 6.099384 5.095209 0.000000 4 N 6.853871 6.515986 2.218919 0.000000 5 C 1.352165 1.215258 4.906629 5.946701 0.000000 6 C 2.399838 2.378845 3.742625 4.510736 1.473618 7 C 3.630949 2.826038 2.475359 3.693090 2.439891 8 C 4.890112 4.260942 1.389006 2.275638 3.813307 9 C 7.109603 6.347238 1.357870 1.323272 6.018477 10 C 5.514461 5.357172 2.185790 1.362933 4.674800 11 H 0.970334 3.021606 6.104749 6.539039 1.922899 12 H 6.347586 5.004913 1.011271 3.188167 5.060809 13 H 2.622002 3.326802 4.154338 4.364094 2.223113 14 H 3.906449 2.445494 2.688712 4.406855 2.567984 15 H 8.138881 7.239708 2.144542 2.142402 7.005275 16 H 5.254842 5.540848 3.244743 2.136042 4.660143 6 7 8 9 10 6 C 0.000000 7 C 1.349408 0.000000 8 C 2.491512 1.437023 0.000000 9 C 4.709955 3.592991 2.220750 0.000000 10 C 3.212759 2.603665 1.391082 2.135624 0.000000 11 H 2.382094 3.725644 4.793325 6.970305 5.176852 12 H 4.122935 2.775401 2.142993 2.120305 3.169914 13 H 1.088801 2.124535 2.776609 4.864628 3.001421 14 H 2.070677 1.089325 2.166354 3.998012 3.508732 15 H 5.744002 4.565842 3.254681 1.081776 3.188197 16 H 3.204258 3.050003 2.220330 3.165398 1.082462 11 12 13 14 15 11 H 0.000000 12 H 6.500961 0.000000 13 H 2.176097 4.738351 0.000000 14 H 4.248299 2.571250 3.056693 0.000000 15 H 8.033594 2.543263 5.941567 4.826033 0.000000 16 H 4.744215 4.204966 2.633478 4.091391 4.178536 16 16 H 0.000000 Framework group CS[SG(C6H6N2O2)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.565601 1.173897 0.000000 2 8 0 1.869594 2.607351 0.000000 3 7 0 -2.374103 -0.212613 -0.000000 4 7 0 -2.264989 -2.428847 -0.000000 5 6 0 2.242045 1.450574 0.000000 6 6 0 1.334698 0.289423 0.000000 7 6 0 -0.000000 0.488127 0.000000 8 6 0 -1.020386 -0.523725 -0.000000 9 6 0 -3.069999 -1.378606 -0.000000 10 6 0 -1.002755 -1.914695 -0.000000 11 1 0 3.715636 0.215232 0.000000 12 1 0 -2.765718 0.719753 -0.000000 13 1 0 1.749468 -0.717282 0.000000 14 1 0 -0.324774 1.527911 -0.000000 15 1 0 -4.151229 -1.412980 -0.000000 16 1 0 -0.132914 -2.558978 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9375071 0.5650200 0.5070017 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 471.1750602967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -492.184729105 A.U. after 12 cycles Convg = 0.8670D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008239453 RMS 0.001236033 Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 6.15D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02213 0.02284 0.02285 0.02322 0.02464 Eigenvalues --- 0.02476 0.02480 0.02539 0.02677 0.02740 Eigenvalues --- 0.02801 0.03081 0.03971 0.15511 0.16000 Eigenvalues --- 0.16000 0.16012 0.16050 0.16276 0.20935 Eigenvalues --- 0.22058 0.22829 0.23631 0.24180 0.25001 Eigenvalues --- 0.27244 0.40136 0.43333 0.44224 0.44871 Eigenvalues --- 0.48214 0.48625 0.50055 0.51544 0.53555 Eigenvalues --- 0.54417 0.56144 0.56797 0.57069 0.71114 Eigenvalues --- 0.81677 0.988321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.17799 -0.12420 -0.05274 -0.00106 Cosine: 0.999 > 0.710 Length: 0.905 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00645313 RMS(Int)= 0.00001317 Iteration 2 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55522 0.00824 0.00957 0.00617 0.01574 2.57097 R2 1.83367 0.00056 0.00496 -0.00160 0.00336 1.83703 R3 2.29651 -0.00301 -0.00315 -0.00244 -0.00560 2.29091 R4 2.62484 0.00056 0.00394 -0.00078 0.00316 2.62801 R5 2.56600 0.00023 0.00065 0.00003 0.00069 2.56669 R6 1.91102 -0.00041 0.00170 -0.00200 -0.00030 1.91073 R7 2.50062 -0.00042 -0.00185 -0.00004 -0.00189 2.49873 R8 2.57557 0.00093 0.00222 0.00083 0.00305 2.57862 R9 2.78473 0.00457 0.00881 0.00525 0.01405 2.79879 R10 2.55001 0.00014 -0.00032 0.00035 0.00002 2.55004 R11 2.05754 -0.00004 0.00517 -0.00325 0.00192 2.05946 R12 2.71558 -0.00007 0.00276 -0.00187 0.00090 2.71647 R13 2.05853 0.00035 0.00538 -0.00238 0.00300 2.06152 R14 2.62876 -0.00041 -0.00230 -0.00010 -0.00240 2.62637 R15 2.04426 -0.00014 0.00343 -0.00252 0.00091 2.04517 R16 2.04556 -0.00032 0.00335 -0.00298 0.00037 2.04593 A1 1.93211 -0.00056 -0.00796 0.00040 -0.00757 1.92455 A2 1.88298 -0.00046 -0.00115 -0.00187 -0.00302 1.87997 A3 2.19434 -0.00004 -0.00011 -0.00064 -0.00076 2.19358 A4 2.20586 0.00050 0.00126 0.00252 0.00378 2.20964 A5 1.83796 -0.00074 0.00009 -0.00356 -0.00347 1.83449 A6 2.08836 -0.00048 0.00402 -0.00511 -0.00108 2.08728 A7 2.02803 -0.00054 -0.00441 0.00013 -0.00428 2.02375 A8 2.16679 0.00102 0.00039 0.00497 0.00536 2.17215 A9 2.08631 0.00010 -0.00732 0.00462 -0.00269 2.08362 A10 2.08747 -0.00020 0.00358 -0.00375 -0.00017 2.08730 A11 2.10940 0.00011 0.00373 -0.00087 0.00286 2.11226 A12 2.21260 0.00038 0.00184 0.00106 0.00290 2.21550 A13 2.02133 -0.00021 -0.00279 0.00065 -0.00214 2.01919 A14 2.04925 -0.00017 0.00095 -0.00170 -0.00075 2.04850 A15 2.13450 -0.00053 -0.00322 -0.00090 -0.00411 2.13038 A16 1.80937 -0.00004 -0.00010 0.00022 0.00012 1.80949 A17 2.33932 0.00058 0.00331 0.00067 0.00399 2.34331 A18 1.94953 0.00081 0.00079 0.00343 0.00422 1.95375 A19 2.14066 -0.00042 -0.00251 -0.00070 -0.00321 2.13745 A20 2.19299 -0.00039 0.00172 -0.00272 -0.00101 2.19198 A21 1.94494 0.00044 0.00037 0.00179 0.00215 1.94708 A22 2.11726 -0.00050 -0.00165 -0.00209 -0.00374 2.11352 A23 2.22099 0.00007 0.00129 0.00031 0.00160 2.22258 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008239 0.002500 NO RMS Force 0.001236 0.001667 YES Maximum Displacement 0.020969 0.010000 NO RMS Displacement 0.006453 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.224762 0.000000 3 N 6.109103 5.098649 0.000000 4 N 6.873478 6.528004 2.221566 0.000000 5 C 1.360497 1.212297 4.909095 5.959943 0.000000 6 C 2.409996 2.386381 3.743638 4.518620 1.481054 7 C 3.640792 2.834491 2.474425 3.696162 2.444507 8 C 4.902409 4.269673 1.390681 2.277576 3.820279 9 C 7.121423 6.352005 1.358235 1.322270 6.023267 10 C 5.533087 5.369247 2.186214 1.364547 4.687968 11 H 0.972113 3.022703 6.107291 6.551821 1.926727 12 H 6.351331 5.002313 1.011113 3.190972 5.056641 13 H 2.629132 3.333103 4.161756 4.379059 2.230566 14 H 3.913613 2.450679 2.685460 4.408786 2.567496 15 H 8.149589 7.242063 2.143426 2.141358 7.008218 16 H 5.279902 5.558873 3.245791 2.135447 4.680464 6 7 8 9 10 6 C 0.000000 7 C 1.349421 0.000000 8 C 2.493753 1.437496 0.000000 9 C 4.711725 3.591678 2.219965 0.000000 10 C 3.219524 2.605135 1.389813 2.133299 0.000000 11 H 2.382675 3.726177 4.796990 6.975157 5.188158 12 H 4.119973 2.772109 2.144001 2.122472 3.169861 13 H 1.089817 2.127095 2.783303 4.873351 3.014807 14 H 2.070602 1.090912 2.167576 3.995137 3.510017 15 H 5.745174 4.563909 3.254018 1.082258 3.186664 16 H 3.215884 3.054511 2.220190 3.162515 1.082657 11 12 13 14 15 11 H 0.000000 12 H 6.498075 0.000000 13 H 2.174201 4.741666 0.000000 14 H 4.247483 2.564414 3.059164 0.000000 15 H 8.037972 2.544118 5.950400 4.821484 0.000000 16 H 4.762453 4.205614 2.651591 4.096373 4.176285 16 16 H 0.000000 Framework group CS[SG(C6H6N2O2)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.571365 1.189413 0.000000 2 8 0 1.864685 2.616581 0.000000 3 7 0 -2.373411 -0.217985 -0.000000 4 7 0 -2.267608 -2.437031 -0.000000 5 6 0 2.238750 1.463438 0.000000 6 6 0 1.335660 0.289577 0.000000 7 6 0 -0.000000 0.481799 0.000000 8 6 0 -1.018736 -0.532386 -0.000000 9 6 0 -3.068486 -1.384894 -0.000000 10 6 0 -1.003940 -1.922121 -0.000000 11 1 0 3.717548 0.228354 0.000000 12 1 0 -2.762251 0.715370 -0.000000 13 1 0 1.758581 -0.714832 0.000000 14 1 0 -0.328073 1.522211 -0.000000 15 1 0 -4.150275 -1.416748 -0.000000 16 1 0 -0.136284 -2.569670 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9331335 0.5630205 0.5053452 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.6152381424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -492.184868780 A.U. after 11 cycles Convg = 0.5629D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002453193 RMS 0.000385943 Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 2.80D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02212 0.02284 0.02285 0.02322 0.02464 Eigenvalues --- 0.02476 0.02480 0.02539 0.02677 0.02740 Eigenvalues --- 0.02801 0.03079 0.03971 0.15428 0.15990 Eigenvalues --- 0.16000 0.16001 0.16094 0.16261 0.21117 Eigenvalues --- 0.21988 0.23062 0.23615 0.24139 0.25098 Eigenvalues --- 0.28750 0.39132 0.43186 0.44231 0.44630 Eigenvalues --- 0.48196 0.48641 0.50068 0.50605 0.53241 Eigenvalues --- 0.54447 0.56334 0.56972 0.57315 0.68343 Eigenvalues --- 0.79362 0.987051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.20170 -0.10308 -0.11912 0.01333 0.00717 Cosine: 0.992 > 0.500 Length: 1.134 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00120606 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57097 0.00245 0.00370 0.00200 0.00569 2.57666 R2 1.83703 -0.00106 0.00009 -0.00097 -0.00087 1.83616 R3 2.29091 -0.00051 -0.00174 0.00037 -0.00137 2.28954 R4 2.62801 0.00008 0.00069 -0.00002 0.00067 2.62868 R5 2.56669 -0.00025 -0.00026 -0.00014 -0.00040 2.56629 R6 1.91073 -0.00036 -0.00089 0.00022 -0.00067 1.91005 R7 2.49873 0.00024 -0.00044 0.00068 0.00023 2.49896 R8 2.57862 0.00027 0.00086 0.00026 0.00112 2.57974 R9 2.79879 -0.00006 0.00283 -0.00064 0.00219 2.80098 R10 2.55004 -0.00024 0.00001 -0.00050 -0.00049 2.54954 R11 2.05946 -0.00086 -0.00077 -0.00069 -0.00146 2.05799 R12 2.71647 -0.00040 -0.00060 -0.00006 -0.00066 2.71582 R13 2.06152 -0.00065 -0.00040 -0.00040 -0.00080 2.06073 R14 2.62637 -0.00008 -0.00129 0.00079 -0.00050 2.62587 R15 2.04517 -0.00036 -0.00066 0.00006 -0.00060 2.04457 R16 2.04593 -0.00044 -0.00085 -0.00001 -0.00086 2.04506 A1 1.92455 0.00012 0.00179 -0.00232 -0.00053 1.92402 A2 1.87997 0.00027 -0.00029 0.00102 0.00073 1.88070 A3 2.19358 -0.00012 -0.00035 -0.00027 -0.00062 2.19296 A4 2.20964 -0.00014 0.00064 -0.00076 -0.00012 2.20952 A5 1.83449 0.00028 0.00003 0.00115 0.00118 1.83567 A6 2.08728 0.00015 0.00108 -0.00035 0.00073 2.08801 A7 2.02375 -0.00030 -0.00122 -0.00096 -0.00218 2.02158 A8 2.17215 0.00015 0.00013 0.00131 0.00145 2.17360 A9 2.08362 0.00009 -0.00047 0.00035 -0.00012 2.08350 A10 2.08730 -0.00024 -0.00023 -0.00134 -0.00157 2.08573 A11 2.11226 0.00015 0.00070 0.00099 0.00169 2.11395 A12 2.21550 0.00001 0.00107 -0.00059 0.00049 2.21598 A13 2.01919 0.00017 -0.00054 0.00140 0.00086 2.02005 A14 2.04850 -0.00018 -0.00053 -0.00082 -0.00135 2.04715 A15 2.13038 0.00005 -0.00098 0.00063 -0.00035 2.13004 A16 1.80949 0.00008 0.00032 -0.00006 0.00026 1.80975 A17 2.34331 -0.00013 0.00066 -0.00057 0.00009 2.34340 A18 1.95375 -0.00033 0.00011 -0.00126 -0.00115 1.95260 A19 2.13745 0.00025 -0.00041 0.00139 0.00099 2.13844 A20 2.19198 0.00009 0.00029 -0.00013 0.00017 2.19215 A21 1.94708 -0.00030 -0.00018 -0.00085 -0.00103 1.94605 A22 2.11352 0.00017 -0.00042 0.00071 0.00029 2.11381 A23 2.22258 0.00012 0.00059 0.00014 0.00073 2.22332 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002453 0.002500 YES RMS Force 0.000386 0.001667 YES Maximum Displacement 0.004011 0.010000 YES RMS Displacement 0.001206 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3605 -DE/DX = 0.0025 ! ! R2 R(1,11) 0.9721 -DE/DX = -0.0011 ! ! R3 R(2,5) 1.2123 -DE/DX = -0.0005 ! ! R4 R(3,8) 1.3907 -DE/DX = 0.0001 ! ! R5 R(3,9) 1.3582 -DE/DX = -0.0003 ! ! R6 R(3,12) 1.0111 -DE/DX = -0.0004 ! ! R7 R(4,9) 1.3223 -DE/DX = 0.0002 ! ! R8 R(4,10) 1.3645 -DE/DX = 0.0003 ! ! R9 R(5,6) 1.4811 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.3494 -DE/DX = -0.0002 ! ! R11 R(6,13) 1.0898 -DE/DX = -0.0009 ! ! R12 R(7,8) 1.4375 -DE/DX = -0.0004 ! ! R13 R(7,14) 1.0909 -DE/DX = -0.0006 ! ! R14 R(8,10) 1.3898 -DE/DX = -0.0001 ! ! R15 R(9,15) 1.0823 -DE/DX = -0.0004 ! ! R16 R(10,16) 1.0827 -DE/DX = -0.0004 ! ! A1 A(5,1,11) 110.2685 -DE/DX = 0.0001 ! ! A2 A(8,3,9) 107.7141 -DE/DX = 0.0003 ! ! A3 A(8,3,12) 125.683 -DE/DX = -0.0001 ! ! A4 A(9,3,12) 126.6028 -DE/DX = -0.0001 ! ! A5 A(9,4,10) 105.1086 -DE/DX = 0.0003 ! ! A6 A(1,5,2) 119.5922 -DE/DX = 0.0002 ! ! A7 A(1,5,6) 115.9525 -DE/DX = -0.0003 ! ! A8 A(2,5,6) 124.4553 -DE/DX = 0.0001 ! ! A9 A(5,6,7) 119.3828 -DE/DX = 0.0001 ! ! A10 A(5,6,13) 119.5935 -DE/DX = -0.0002 ! ! A11 A(7,6,13) 121.0238 -DE/DX = 0.0002 ! ! A12 A(6,7,8) 126.9387 -DE/DX = 0.0 ! ! A13 A(6,7,14) 115.6911 -DE/DX = 0.0002 ! ! A14 A(8,7,14) 117.3701 -DE/DX = -0.0002 ! ! A15 A(3,8,7) 122.062 -DE/DX = 0.0001 ! ! A16 A(3,8,10) 103.6762 -DE/DX = 0.0001 ! ! A17 A(7,8,10) 134.2618 -DE/DX = -0.0001 ! ! A18 A(3,9,4) 111.9416 -DE/DX = -0.0003 ! ! A19 A(3,9,15) 122.467 -DE/DX = 0.0002 ! ! A20 A(4,9,15) 125.5914 -DE/DX = 0.0001 ! ! A21 A(4,10,8) 111.5595 -DE/DX = -0.0003 ! ! A22 A(4,10,16) 121.0957 -DE/DX = 0.0002 ! ! A23 A(8,10,16) 127.3447 -DE/DX = 0.0001 ! ! D1 D(11,1,5,2) 180.0 -DE/DX = 0.0 ! ! D2 D(11,1,5,6) 0.0 -DE/DX = 0.0 ! ! D3 D(9,3,8,7) 180.0 -DE/DX = 0.0 ! ! D4 D(9,3,8,10) 0.0 -DE/DX = 0.0 ! ! D5 D(12,3,8,7) 0.0 -DE/DX = 0.0 ! ! D6 D(12,3,8,10) 180.0 -DE/DX = 0.0 ! ! D7 D(8,3,9,4) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,9,15) 180.0 -DE/DX = 0.0 ! ! D9 D(12,3,9,4) 180.0 -DE/DX = 0.0 ! ! D10 D(12,3,9,15) 0.0 -DE/DX = 0.0 ! ! D11 D(10,4,9,3) 0.0 -DE/DX = 0.0 ! ! D12 D(10,4,9,15) 180.0 -DE/DX = 0.0 ! ! D13 D(9,4,10,8) 0.0 -DE/DX = 0.0 ! ! D14 D(9,4,10,16) 180.0 -DE/DX = 0.0 ! ! D15 D(1,5,6,7) 180.0 -DE/DX = 0.0 ! ! D16 D(1,5,6,13) 0.0 -DE/DX = 0.0 ! ! D17 D(2,5,6,7) 0.0 -DE/DX = 0.0 ! ! D18 D(2,5,6,13) 180.0 -DE/DX = 0.0 ! ! D19 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D20 D(5,6,7,14) 0.0 -DE/DX = 0.0 ! ! D21 D(13,6,7,8) 0.0 -DE/DX = 0.0 ! ! D22 D(13,6,7,14) 180.0 -DE/DX = 0.0 ! ! D23 D(6,7,8,3) 180.0 -DE/DX = 0.0 ! ! D24 D(6,7,8,10) 0.0 -DE/DX = 0.0 ! ! D25 D(14,7,8,3) 0.0 -DE/DX = 0.0 ! ! D26 D(14,7,8,10) 180.0 -DE/DX = 0.0 ! ! D27 D(3,8,10,4) 0.0 -DE/DX = 0.0 ! ! D28 D(3,8,10,16) 180.0 -DE/DX = 0.0 ! ! D29 D(7,8,10,4) 180.0 -DE/DX = 0.0 ! ! D30 D(7,8,10,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.224762 0.000000 3 N 6.109103 5.098649 0.000000 4 N 6.873478 6.528004 2.221566 0.000000 5 C 1.360497 1.212297 4.909095 5.959943 0.000000 6 C 2.409996 2.386381 3.743638 4.518620 1.481054 7 C 3.640792 2.834491 2.474425 3.696162 2.444507 8 C 4.902409 4.269673 1.390681 2.277576 3.820279 9 C 7.121423 6.352005 1.358235 1.322270 6.023267 10 C 5.533087 5.369247 2.186214 1.364547 4.687968 11 H 0.972113 3.022703 6.107291 6.551821 1.926727 12 H 6.351331 5.002313 1.011113 3.190972 5.056641 13 H 2.629132 3.333103 4.161756 4.379059 2.230566 14 H 3.913613 2.450679 2.685460 4.408786 2.567496 15 H 8.149589 7.242063 2.143426 2.141358 7.008218 16 H 5.279902 5.558873 3.245791 2.135447 4.680464 6 7 8 9 10 6 C 0.000000 7 C 1.349421 0.000000 8 C 2.493753 1.437496 0.000000 9 C 4.711725 3.591678 2.219965 0.000000 10 C 3.219524 2.605135 1.389813 2.133299 0.000000 11 H 2.382675 3.726177 4.796990 6.975157 5.188158 12 H 4.119973 2.772109 2.144001 2.122472 3.169861 13 H 1.089817 2.127095 2.783303 4.873351 3.014807 14 H 2.070602 1.090912 2.167576 3.995137 3.510017 15 H 5.745174 4.563909 3.254018 1.082258 3.186664 16 H 3.215884 3.054511 2.220190 3.162515 1.082657 11 12 13 14 15 11 H 0.000000 12 H 6.498075 0.000000 13 H 2.174201 4.741666 0.000000 14 H 4.247483 2.564414 3.059164 0.000000 15 H 8.037972 2.544118 5.950400 4.821484 0.000000 16 H 4.762453 4.205614 2.651591 4.096373 4.176285 16 16 H 0.000000 Framework group CS[SG(C6H6N2O2)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.571365 1.189413 0.000000 2 8 0 1.864685 2.616581 0.000000 3 7 0 -2.373411 -0.217985 -0.000000 4 7 0 -2.267608 -2.437031 -0.000000 5 6 0 2.238750 1.463438 0.000000 6 6 0 1.335660 0.289577 0.000000 7 6 0 -0.000000 0.481799 0.000000 8 6 0 -1.018736 -0.532386 -0.000000 9 6 0 -3.068486 -1.384894 -0.000000 10 6 0 -1.003940 -1.922121 -0.000000 11 1 0 3.717548 0.228354 0.000000 12 1 0 -2.762251 0.715370 0.000000 13 1 0 1.758581 -0.714832 -0.000000 14 1 0 -0.328073 1.522211 0.000000 15 1 0 -4.150275 -1.416748 -0.000000 16 1 0 -0.136284 -2.569670 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9331335 0.5630205 0.5053452 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19214 -19.12536 -14.41407 -14.33267 -10.31633 Alpha occ. eigenvalues -- -10.26306 -10.24290 -10.23052 -10.22251 -10.21213 Alpha occ. eigenvalues -- -1.09376 -1.03539 -1.00965 -0.89311 -0.82393 Alpha occ. eigenvalues -- -0.75405 -0.66624 -0.63700 -0.61598 -0.59968 Alpha occ. eigenvalues -- -0.55237 -0.52882 -0.47526 -0.45729 -0.45436 Alpha occ. eigenvalues -- -0.43743 -0.43713 -0.42774 -0.40113 -0.37909 Alpha occ. eigenvalues -- -0.33005 -0.30749 -0.29799 -0.28568 -0.27074 Alpha occ. eigenvalues -- -0.22965 Alpha virt. eigenvalues -- -0.06914 0.02518 0.05246 0.05734 0.05961 Alpha virt. eigenvalues -- 0.10650 0.11459 0.12231 0.13118 0.17080 Alpha virt. eigenvalues -- 0.21204 0.22485 0.25407 0.27841 0.29465 Alpha virt. eigenvalues -- 0.31639 0.35780 0.38216 0.43579 0.46123 Alpha virt. eigenvalues -- 0.48446 0.49875 0.53008 0.54211 0.56259 Alpha virt. eigenvalues -- 0.56610 0.58056 0.60602 0.60692 0.62511 Alpha virt. eigenvalues -- 0.63577 0.63859 0.65686 0.67536 0.69826 Alpha virt. eigenvalues -- 0.74462 0.76700 0.77605 0.78955 0.79700 Alpha virt. eigenvalues -- 0.82094 0.82213 0.83237 0.85506 0.86182 Alpha virt. eigenvalues -- 0.87676 0.91521 0.92803 0.93126 0.97090 Alpha virt. eigenvalues -- 0.99125 1.01724 1.03961 1.05070 1.11611 Alpha virt. eigenvalues -- 1.14439 1.21840 1.23559 1.24277 1.26419 Alpha virt. eigenvalues -- 1.30617 1.31110 1.33345 1.34890 1.40958 Alpha virt. eigenvalues -- 1.40990 1.44514 1.46607 1.46771 1.52394 Alpha virt. eigenvalues -- 1.52663 1.55738 1.59795 1.69953 1.72342 Alpha virt. eigenvalues -- 1.73575 1.80098 1.81667 1.82859 1.84987 Alpha virt. eigenvalues -- 1.86438 1.88693 1.89079 1.91520 2.01169 Alpha virt. eigenvalues -- 2.03077 2.04768 2.07984 2.09475 2.15711 Alpha virt. eigenvalues -- 2.16723 2.19442 2.20703 2.27214 2.28602 Alpha virt. eigenvalues -- 2.30623 2.38844 2.44004 2.44856 2.48548 Alpha virt. eigenvalues -- 2.49921 2.52915 2.55222 2.58670 2.60331 Alpha virt. eigenvalues -- 2.66830 2.67211 2.73573 2.80543 2.87091 Alpha virt. eigenvalues -- 2.92240 2.97974 3.01652 3.07799 3.12685 Alpha virt. eigenvalues -- 3.25914 3.85390 3.90392 4.00351 4.05947 Alpha virt. eigenvalues -- 4.12972 4.19428 4.23849 4.34587 4.42431 Alpha virt. eigenvalues -- 4.59097 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.583146 2 O -0.467760 3 N -0.615555 4 N -0.416942 5 C 0.607987 6 C -0.246664 7 C -0.139323 8 C 0.327060 9 C 0.222578 10 C -0.056927 11 H 0.406626 12 H 0.344687 13 H 0.128756 14 H 0.172730 15 H 0.170339 16 H 0.145554 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.176520 2 O -0.467760 3 N -0.270868 4 N -0.416942 5 C 0.607987 6 C -0.117908 7 C 0.033407 8 C 0.327060 9 C 0.392917 10 C 0.088627 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2014.6435 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2753 Y= -1.4811 Z= 0.0000 Tot= 2.7149 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H6N2O2\MILO\24-Dec-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Urocanate_4043\\0,1\O,3.3633845232,- 1.6902647581,0.\O,1.469336166,-2.8573755417,0.\N,-2.3174552604,0.55677 63548,0.\N,-1.8938787219,2.7375879214,0.\C,2.0052232642,-1.7699526517, 0.\C,1.2801862861,-0.4785026432,0.\C,-0.0692333643,-0.4767991769,0.\C, -0.9316604941,0.6732508852,0.\C,-2.8376341362,1.8114545189,0.\C,-0.717 3164052,2.046436043,0.\H,3.6461520014,-0.7601859653,0.\H,-2.8363805612 ,-0.3110168897,0.\H,1.843049224,0.4547100844,0.\H,-0.5434058026,-1.459 2697664,0.\H,-3.9036189815,1.9984285857,0.\H,0.2343855789,2.5625845643 ,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-492.1848688\RMSD=5.629e-0 9\RMSF=7.010e-04\Dipole=-0.8021397,0.7052883,0.\PG=CS [SG(C6H6N2O2)]\\ @ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 2 minutes 22.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 24 04:22:13 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-10343.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13207. 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 24-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 ------------------------------------------------- -------------- Urocanate_4043 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,3.3633845232,-1.6902647581,0. O,0,1.469336166,-2.8573755417,0. N,0,-2.3174552604,0.5567763548,0. N,0,-1.8938787219,2.7375879214,0. C,0,2.0052232642,-1.7699526517,0. C,0,1.2801862861,-0.4785026432,0. C,0,-0.0692333643,-0.4767991769,0. C,0,-0.9316604941,0.6732508852,0. C,0,-2.8376341362,1.8114545189,0. C,0,-0.7173164052,2.046436043,0. H,0,3.6461520014,-0.7601859653,0. H,0,-2.8363805612,-0.3110168897,0. H,0,1.843049224,0.4547100844,0. H,0,-0.5434058026,-1.4592697664,0. H,0,-3.9036189815,1.9984285857,0. H,0,0.2343855789,2.5625845643,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.224762 0.000000 3 N 6.109103 5.098649 0.000000 4 N 6.873478 6.528004 2.221566 0.000000 5 C 1.360497 1.212297 4.909095 5.959943 0.000000 6 C 2.409996 2.386381 3.743638 4.518620 1.481054 7 C 3.640792 2.834491 2.474425 3.696162 2.444507 8 C 4.902409 4.269673 1.390681 2.277576 3.820279 9 C 7.121423 6.352005 1.358235 1.322270 6.023267 10 C 5.533087 5.369247 2.186214 1.364547 4.687968 11 H 0.972113 3.022703 6.107291 6.551821 1.926727 12 H 6.351331 5.002313 1.011113 3.190972 5.056641 13 H 2.629132 3.333103 4.161756 4.379059 2.230566 14 H 3.913613 2.450679 2.685460 4.408786 2.567496 15 H 8.149589 7.242063 2.143426 2.141358 7.008218 16 H 5.279902 5.558873 3.245791 2.135447 4.680464 6 7 8 9 10 6 C 0.000000 7 C 1.349421 0.000000 8 C 2.493753 1.437496 0.000000 9 C 4.711725 3.591678 2.219965 0.000000 10 C 3.219524 2.605135 1.389813 2.133299 0.000000 11 H 2.382675 3.726177 4.796990 6.975157 5.188158 12 H 4.119973 2.772109 2.144001 2.122472 3.169861 13 H 1.089817 2.127095 2.783303 4.873351 3.014807 14 H 2.070602 1.090912 2.167576 3.995137 3.510017 15 H 5.745174 4.563909 3.254018 1.082258 3.186664 16 H 3.215884 3.054511 2.220190 3.162515 1.082657 11 12 13 14 15 11 H 0.000000 12 H 6.498075 0.000000 13 H 2.174201 4.741666 0.000000 14 H 4.247483 2.564414 3.059164 0.000000 15 H 8.037972 2.544118 5.950400 4.821484 0.000000 16 H 4.762453 4.205614 2.651591 4.096373 4.176285 16 16 H 0.000000 Framework group CS[SG(C6H6N2O2)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.571365 1.189413 0.000000 2 8 0 1.864685 2.616581 0.000000 3 7 0 -2.373411 -0.217985 -0.000000 4 7 0 -2.267608 -2.437031 -0.000000 5 6 0 2.238750 1.463438 0.000000 6 6 0 1.335660 0.289577 0.000000 7 6 0 0.000000 0.481799 -0.000000 8 6 0 -1.018736 -0.532386 -0.000000 9 6 0 -3.068486 -1.384894 -0.000000 10 6 0 -1.003940 -1.922121 -0.000000 11 1 0 3.717548 0.228354 0.000000 12 1 0 -2.762251 0.715370 -0.000000 13 1 0 1.758581 -0.714832 0.000000 14 1 0 -0.328073 1.522211 -0.000000 15 1 0 -4.150275 -1.416748 -0.000000 16 1 0 -0.136284 -2.569670 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9331335 0.5630205 0.5053452 120 basis functions, 186 primitive gaussians, 120 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.6152381424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") 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') SCF Done: E(RPBE+HF-PBE) = -488.945755528 A.U. after 13 cycles Convg = 0.3545D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 120 NOA= 36 NOB= 36 NVA= 84 NVB= 84 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 = 156.6308 Anisotropy = 144.1979 XX= 250.0173 YX= 48.6826 ZX= -0.0000 XY= 2.9195 YY= 10.2934 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 209.5817 Eigenvalues: 7.5479 209.5817 252.7628 2 O Isotropic = -45.7897 Anisotropy = 592.3753 XX= -228.3836 YX= 91.2068 ZX= 0.0000 XY= 83.2914 YY= -258.1127 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 349.1271 Eigenvalues: -331.7544 -154.7419 349.1271 3 N Isotropic = 125.2179 Anisotropy = 96.4079 XX= 111.5454 YX= 41.5056 ZX= 0.0000 XY= 49.7550 YY= 74.6184 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 189.4898 Eigenvalues: 43.8577 142.3061 189.4898 4 N Isotropic = 7.3307 Anisotropy = 382.5406 XX= -196.6253 YX= 34.2182 ZX= -0.0000 XY= 32.1870 YY= -43.7404 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 262.3578 Eigenvalues: -203.5247 -36.8410 262.3578 5 C Isotropic = 59.4862 Anisotropy = 76.7007 XX= -18.3891 YX= -32.2305 ZX= 0.0000 XY= -21.9494 YY= 86.2277 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 110.6200 Eigenvalues: -24.9877 92.8263 110.6200 6 C Isotropic = 102.5136 Anisotropy = 86.3561 XX= 117.7564 YX= -11.6326 ZX= 0.0000 XY= -9.0031 YY= 29.7001 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 160.0843 Eigenvalues: 28.5073 118.9492 160.0843 7 C Isotropic = 87.2522 Anisotropy = 143.4421 XX= 85.6937 YX= -9.6053 ZX= 0.0000 XY= -5.0423 YY= -6.8173 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 182.8803 Eigenvalues: -7.3935 86.2699 182.8803 8 C Isotropic = 91.8287 Anisotropy = 95.6075 XX= 34.2371 YX= 7.3377 ZX= -0.0000 XY= -1.2518 YY= 85.6820 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 155.5671 Eigenvalues: 34.0577 85.8614 155.5671 9 C Isotropic = 85.0797 Anisotropy = 85.1434 XX= 37.6494 YX= -34.8220 ZX= -0.0000 XY= -14.3426 YY= 75.7477 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 141.8420 Eigenvalues: 25.5993 87.7977 141.8420 10 C Isotropic = 88.5945 Anisotropy = 105.6899 XX= 38.5408 YX= 31.4236 ZX= 0.0000 XY= 14.1584 YY= 68.1883 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 159.0544 Eigenvalues: 26.1768 80.5523 159.0544 11 H Isotropic = 26.7640 Anisotropy = 7.6027 XX= 28.7066 YX= -1.3280 ZX= -0.0000 XY= -4.7840 YY= 28.8447 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 22.7407 Eigenvalues: 22.7407 25.7189 31.8325 12 H Isotropic = 24.2028 Anisotropy = 9.2021 XX= 24.2635 YX= -2.6608 ZX= 0.0000 XY= -2.0565 YY= 29.4216 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.9232 Eigenvalues: 18.9232 23.3476 30.3375 13 H Isotropic = 25.9433 Anisotropy = 6.6241 XX= 30.2294 YX= -0.2797 ZX= -0.0000 XY= 1.8748 YY= 25.4653 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.1352 Eigenvalues: 22.1352 25.3354 30.3594 14 H Isotropic = 24.2690 Anisotropy = 6.8023 XX= 28.5377 YX= 0.2560 ZX= 0.0000 XY= 1.9515 YY= 24.2271 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 20.0422 Eigenvalues: 20.0422 23.9609 28.8038 15 H Isotropic = 24.4739 Anisotropy = 5.4751 XX= 27.7691 YX= 2.2511 ZX= 0.0000 XY= 0.1305 YY= 24.1283 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.5243 Eigenvalues: 21.5243 23.7734 28.1240 16 H Isotropic = 24.0494 Anisotropy = 3.6646 XX= 25.1813 YX= 0.1895 ZX= 0.0000 XY= 0.2121 YY= 26.4617 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.5052 Eigenvalues: 20.5052 25.1505 26.4925 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15823 -19.10023 -14.40922 -14.32320 -10.30887 Alpha occ. eigenvalues -- -10.25782 -10.24218 -10.22674 -10.21695 -10.20798 Alpha occ. eigenvalues -- -1.13518 -1.08802 -1.05454 -0.93528 -0.85754 Alpha occ. eigenvalues -- -0.78744 -0.69404 -0.66073 -0.63931 -0.62122 Alpha occ. eigenvalues -- -0.57538 -0.55086 -0.49868 -0.47933 -0.47630 Alpha occ. eigenvalues -- -0.45928 -0.44744 -0.44525 -0.41199 -0.38060 Alpha occ. eigenvalues -- -0.34625 -0.31551 -0.30925 -0.28557 -0.27967 Alpha occ. eigenvalues -- -0.24420 Alpha virt. eigenvalues -- -0.06500 0.03753 0.06983 0.08866 0.09794 Alpha virt. eigenvalues -- 0.12635 0.13785 0.14302 0.16543 0.19775 Alpha virt. eigenvalues -- 0.23316 0.25007 0.27799 0.31944 0.34424 Alpha virt. eigenvalues -- 0.36344 0.40205 0.44143 0.50235 0.51950 Alpha virt. eigenvalues -- 0.65760 0.69064 0.71442 0.71817 0.73071 Alpha virt. eigenvalues -- 0.75921 0.77516 0.80722 0.81063 0.82464 Alpha virt. eigenvalues -- 0.83577 0.85494 0.88727 0.88882 0.89619 Alpha virt. eigenvalues -- 0.98544 1.00103 1.03495 1.03867 1.08072 Alpha virt. eigenvalues -- 1.11010 1.12503 1.14198 1.19761 1.20611 Alpha virt. eigenvalues -- 1.26803 1.29445 1.37794 1.38874 1.44972 Alpha virt. eigenvalues -- 1.45006 1.49842 1.55912 1.60056 1.60148 Alpha virt. eigenvalues -- 1.62941 1.66438 1.71988 1.75293 1.80327 Alpha virt. eigenvalues -- 1.86448 2.00263 2.01232 2.02729 2.06074 Alpha virt. eigenvalues -- 2.10723 2.13594 2.19515 2.20918 2.22691 Alpha virt. eigenvalues -- 2.34919 2.46805 2.54352 2.56522 2.62195 Alpha virt. eigenvalues -- 2.67323 2.71848 2.74808 2.76077 2.78945 Alpha virt. eigenvalues -- 2.85873 2.99041 3.18266 3.52870 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.473838 2 O -0.497489 3 N -0.700286 4 N -0.545851 5 C 0.692872 6 C -0.286072 7 C -0.080729 8 C 0.239106 9 C 0.383452 10 C 0.053184 11 H 0.273373 12 H 0.267946 13 H 0.139244 14 H 0.182761 15 H 0.192430 16 H 0.159895 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.200465 2 O -0.497489 3 N -0.432339 4 N -0.545851 5 C 0.692872 6 C -0.146828 7 C 0.102032 8 C 0.239106 9 C 0.575883 10 C 0.213079 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2015.8643 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1521 Y= -1.2235 Z= -0.0000 Tot= 2.4756 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H6N2O2\MILO\24-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Urocanate_4043\\0,1\O ,0,3.3633845232,-1.6902647581,0.\O,0,1.469336166,-2.8573755417,0.\N,0, -2.3174552604,0.5567763548,0.\N,0,-1.8938787219,2.7375879214,0.\C,0,2. 0052232642,-1.7699526517,0.\C,0,1.2801862861,-0.4785026432,0.\C,0,-0.0 692333643,-0.4767991769,0.\C,0,-0.9316604941,0.6732508852,0.\C,0,-2.83 76341362,1.8114545189,0.\C,0,-0.7173164052,2.046436043,0.\H,0,3.646152 0014,-0.7601859653,0.\H,0,-2.8363805612,-0.3110168897,0.\H,0,1.8430492 24,0.4547100844,0.\H,0,-0.5434058026,-1.4592697664,0.\H,0,-3.903618981 5,1.9984285857,0.\H,0,0.2343855789,2.5625845643,0.\\Version=IA64L-G03R evC.02\State=1-A'\HF=-488.9457555\RMSD=3.545e-09\Dipole=-0.768729,0.59 80399,0.\PG=CS [SG(C6H6N2O2)]\\@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 25.6 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 24 04:22:40 2006.