Entering Gaussian System, Link 0=g16 Input=charges.com Output=charges.log Initial command: /home/rgalindo/g16/l1.exe "/home/rgalindo/tmp/Gau-1158393.inp" -scrdir="/home/rgalindo/tmp/" Entering Link 1 = /home/rgalindo/g16/l1.exe PID= 1158395. Copyright (c) 1988-2021, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 16, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.02 7-Dec-2021 6-May-2024 ****************************************** %chk=gau.chk %mem=16GB %nprocshared=12 Will use up to 12 processors via shared memory. -------------------------------------------------------------- # opt hf/6-31g(d) pop=(ReadRadii) iop(6/33=2,6/42=6) scf=tight -------------------------------------------------------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/7=2,8=2,9=2,10=2,20=100,28=1,33=2,42=6/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,32=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,20=100,28=1,33=2,42=6/1; 99/9=1/99; --------------------- remark line goes here --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 6.958 -5.037 2.04 C 7.355 -4.85 3.5 O 6.632 -6.405 1.86 O 2.687 -1.916 0.47 C 3.606 -2.659 0.83 N 4.912 -2.218 0.82 C 6.031 -2.941 1.2 Se 7.812 -2.176 1.12 N 5.785 -4.219 1.62 C 4.517 -4.743 1.67 C 3.456 -4.018 1.3 H 7.786 -4.808 1.37 H 8.43 -4.94 3.654 H 7.049 -3.881 3.894 H 5.072 -1.253 0.497 H 4.373 -5.766 2.017 H 2.49 -4.376 1.321 H 6.863 -5.625 4.087 H 7.467 -6.998 2.092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5245 estimate D2E/DX2 ! ! R2 R(1,3) 1.4178 estimate D2E/DX2 ! ! R3 R(1,9) 1.4905 estimate D2E/DX2 ! ! R4 R(1,12) 1.0895 estimate D2E/DX2 ! ! R5 R(2,13) 1.0897 estimate D2E/DX2 ! ! R6 R(2,14) 1.0899 estimate D2E/DX2 ! ! R7 R(2,18) 1.0896 estimate D2E/DX2 ! ! R8 R(3,19) 1.0501 estimate D2E/DX2 ! ! R9 R(4,5) 1.2354 estimate D2E/DX2 ! ! R10 R(5,6) 1.3785 estimate D2E/DX2 ! ! R11 R(5,11) 1.4458 estimate D2E/DX2 ! ! R12 R(6,7) 1.3854 estimate D2E/DX2 ! ! R13 R(6,15) 1.0301 estimate D2E/DX2 ! ! R14 R(7,8) 1.94 estimate D2E/DX2 ! ! R15 R(7,9) 1.3676 estimate D2E/DX2 ! ! R16 R(9,10) 1.3729 estimate D2E/DX2 ! ! R17 R(10,11) 1.3373 estimate D2E/DX2 ! ! R18 R(10,16) 1.0898 estimate D2E/DX2 ! ! R19 R(11,17) 1.0304 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4466 estimate D2E/DX2 ! ! A2 A(2,1,9) 114.0473 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.4235 estimate D2E/DX2 ! ! A4 A(3,1,9) 108.2291 estimate D2E/DX2 ! ! A5 A(3,1,12) 107.4271 estimate D2E/DX2 ! ! A6 A(9,1,12) 108.0276 estimate D2E/DX2 ! ! A7 A(1,2,13) 112.4643 estimate D2E/DX2 ! ! A8 A(1,2,14) 112.467 estimate D2E/DX2 ! ! A9 A(1,2,18) 108.1251 estimate D2E/DX2 ! ! A10 A(13,2,14) 107.4168 estimate D2E/DX2 ! ! A11 A(13,2,18) 108.0934 estimate D2E/DX2 ! ! A12 A(14,2,18) 108.1103 estimate D2E/DX2 ! ! A13 A(1,3,19) 109.5115 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.6808 estimate D2E/DX2 ! ! A15 A(4,5,11) 125.6532 estimate D2E/DX2 ! ! A16 A(6,5,11) 113.6637 estimate D2E/DX2 ! ! A17 A(5,6,7) 126.6053 estimate D2E/DX2 ! ! A18 A(5,6,15) 116.6873 estimate D2E/DX2 ! ! A19 A(7,6,15) 116.7074 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.629 estimate D2E/DX2 ! ! A21 A(6,7,9) 115.255 estimate D2E/DX2 ! ! A22 A(8,7,9) 123.1145 estimate D2E/DX2 ! ! A23 A(1,9,7) 117.2492 estimate D2E/DX2 ! ! A24 A(1,9,10) 120.4731 estimate D2E/DX2 ! ! A25 A(7,9,10) 122.276 estimate D2E/DX2 ! ! A26 A(9,10,11) 121.0499 estimate D2E/DX2 ! ! A27 A(9,10,16) 119.4659 estimate D2E/DX2 ! ! A28 A(11,10,16) 119.4842 estimate D2E/DX2 ! ! A29 A(5,11,10) 121.1475 estimate D2E/DX2 ! ! A30 A(5,11,17) 115.4972 estimate D2E/DX2 ! ! A31 A(10,11,17) 123.3543 estimate D2E/DX2 ! ! D1 D(3,1,2,13) 93.2853 estimate D2E/DX2 ! ! D2 D(3,1,2,14) -145.2822 estimate D2E/DX2 ! ! D3 D(3,1,2,18) -25.9872 estimate D2E/DX2 ! ! D4 D(9,1,2,13) -146.7609 estimate D2E/DX2 ! ! D5 D(9,1,2,14) -25.3284 estimate D2E/DX2 ! ! D6 D(9,1,2,18) 93.9666 estimate D2E/DX2 ! ! D7 D(12,1,2,13) -24.137 estimate D2E/DX2 ! ! D8 D(12,1,2,14) 97.2954 estimate D2E/DX2 ! ! D9 D(12,1,2,18) -143.4095 estimate D2E/DX2 ! ! D10 D(2,1,3,19) -60.0064 estimate D2E/DX2 ! ! D11 D(9,1,3,19) 176.4057 estimate D2E/DX2 ! ! D12 D(12,1,3,19) 59.9898 estimate D2E/DX2 ! ! D13 D(2,1,9,7) 86.1914 estimate D2E/DX2 ! ! D14 D(2,1,9,10) -93.3356 estimate D2E/DX2 ! ! D15 D(3,1,9,7) -154.2957 estimate D2E/DX2 ! ! D16 D(3,1,9,10) 26.1773 estimate D2E/DX2 ! ! D17 D(12,1,9,7) -38.2695 estimate D2E/DX2 ! ! D18 D(12,1,9,10) 142.2035 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 179.7596 estimate D2E/DX2 ! ! D20 D(4,5,6,15) -0.2538 estimate D2E/DX2 ! ! D21 D(11,5,6,7) 0.2858 estimate D2E/DX2 ! ! D22 D(11,5,6,15) -179.7276 estimate D2E/DX2 ! ! D23 D(4,5,11,10) -179.9149 estimate D2E/DX2 ! ! D24 D(4,5,11,17) 0.4298 estimate D2E/DX2 ! ! D25 D(6,5,11,10) -0.4719 estimate D2E/DX2 ! ! D26 D(6,5,11,17) 179.8729 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 179.7198 estimate D2E/DX2 ! ! D28 D(5,6,7,9) 0.1589 estimate D2E/DX2 ! ! D29 D(15,6,7,8) -0.2668 estimate D2E/DX2 ! ! D30 D(15,6,7,9) -179.8277 estimate D2E/DX2 ! ! D31 D(6,7,9,1) -179.9757 estimate D2E/DX2 ! ! D32 D(6,7,9,10) -0.4579 estimate D2E/DX2 ! ! D33 D(8,7,9,1) 0.4707 estimate D2E/DX2 ! ! D34 D(8,7,9,10) 179.9886 estimate D2E/DX2 ! ! D35 D(1,9,10,11) 179.7861 estimate D2E/DX2 ! ! D36 D(1,9,10,16) -0.1988 estimate D2E/DX2 ! ! D37 D(7,9,10,11) 0.2834 estimate D2E/DX2 ! ! D38 D(7,9,10,16) -179.7014 estimate D2E/DX2 ! ! D39 D(9,10,11,5) 0.2159 estimate D2E/DX2 ! ! D40 D(9,10,11,17) 179.8434 estimate D2E/DX2 ! ! D41 D(16,10,11,5) -179.7992 estimate D2E/DX2 ! ! D42 D(16,10,11,17) -0.1717 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 102 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.958000 -5.037000 2.040000 2 6 0 7.355000 -4.850000 3.500000 3 8 0 6.632000 -6.405000 1.860000 4 8 0 2.687000 -1.916000 0.470000 5 6 0 3.606000 -2.659000 0.830000 6 7 0 4.912000 -2.218000 0.820000 7 6 0 6.031000 -2.941000 1.200000 8 34 0 7.812000 -2.176000 1.120000 9 7 0 5.785000 -4.219000 1.620000 10 6 0 4.517000 -4.743000 1.670000 11 6 0 3.456000 -4.018000 1.300000 12 1 0 7.786000 -4.808000 1.370000 13 1 0 8.430000 -4.940000 3.654000 14 1 0 7.049000 -3.881000 3.894000 15 1 0 5.072000 -1.253000 0.497000 16 1 0 4.373000 -5.766000 2.017000 17 1 0 2.490000 -4.376000 1.321000 18 1 0 6.863000 -5.625000 4.087000 19 1 0 7.467000 -6.998000 2.092000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524525 0.000000 3 O 1.417780 2.372837 0.000000 4 O 5.517878 6.291222 6.135654 0.000000 5 C 4.284260 5.097488 4.924438 1.235399 0.000000 6 N 3.690701 4.480856 4.644456 2.272516 1.378484 7 C 2.440931 3.269137 3.577163 3.572935 2.469220 8 Se 3.124266 3.608812 4.452465 5.172594 4.243563 9 N 1.490454 2.529320 2.356609 4.027892 2.793876 10 C 2.486326 3.378549 2.696585 3.575029 2.424578 11 C 3.721554 4.553507 4.012274 2.387188 1.445780 12 H 1.089461 2.173574 2.030326 5.930722 4.730983 13 H 2.186593 1.089698 2.932143 7.229418 6.037294 14 H 2.186763 1.089878 3.268275 5.883200 4.768189 15 H 4.500722 5.212342 5.552880 2.475585 2.058369 16 H 2.685925 3.454080 2.352881 4.478650 3.413313 17 H 4.573500 5.351723 4.643654 2.610481 2.105855 18 H 2.131895 1.089614 2.370926 6.654198 5.478435 19 H 2.026649 2.570780 1.050094 7.162821 5.943642 6 7 8 9 10 6 N 0.000000 7 C 1.385384 0.000000 8 Se 2.915778 1.939996 0.000000 9 N 2.325109 1.367553 2.921058 0.000000 10 C 2.693353 2.400062 4.212958 1.372917 0.000000 11 C 2.364389 2.792947 4.732874 2.359458 1.337253 12 H 3.907746 2.567998 2.643974 2.100815 3.283380 13 H 5.274198 3.971564 3.800365 3.413652 4.391655 14 H 4.096561 3.029449 3.344289 2.623550 3.478540 15 H 1.030123 2.064760 2.957644 3.250639 3.723447 16 H 3.783072 3.375956 5.051676 2.131798 1.089805 17 H 3.282385 3.822636 5.762299 3.312261 2.089311 18 H 5.107577 4.028753 4.647504 3.037270 3.481886 19 H 5.567262 4.395112 4.931074 3.282491 3.737059 11 12 13 14 15 11 C 0.000000 12 H 4.402034 0.000000 13 H 5.579613 2.376724 0.000000 14 H 4.433650 2.788023 1.756770 0.000000 15 H 3.301740 4.556967 5.902269 4.728057 0.000000 16 H 2.100115 3.603463 4.452111 3.773239 4.813125 17 H 1.030418 5.313816 6.406605 5.258311 4.135073 18 H 4.685880 2.983539 1.764144 1.764478 5.933815 19 H 5.059228 2.327906 2.757277 3.624585 6.425346 16 17 18 19 16 H 0.000000 17 H 2.441763 0.000000 18 H 3.241123 5.322958 0.000000 19 H 3.331109 5.678015 2.495991 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319096 1.413035 -0.176054 2 6 0 -1.998758 1.595985 1.176266 3 8 0 -1.255358 2.686722 -0.795536 4 8 0 3.759219 -0.720721 0.147647 5 6 0 2.646274 -0.189808 0.072181 6 7 0 1.501897 -0.957399 0.034461 7 6 0 0.198654 -0.494123 -0.044425 8 34 0 -1.311958 -1.710219 -0.096860 9 7 0 0.064764 0.866054 -0.091228 10 6 0 1.146235 1.710944 -0.052718 11 6 0 2.392507 1.232830 0.027642 12 1 0 -1.899713 0.761637 -0.828349 13 1 0 -3.074069 1.426174 1.128203 14 1 0 -1.596788 0.928316 1.938153 15 1 0 1.628810 -1.979119 0.068163 16 1 0 0.986306 2.788374 -0.087962 17 1 0 3.229079 1.833732 0.056380 18 1 0 -1.832472 2.622017 1.503168 19 1 0 -2.227012 3.064540 -0.921390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9161536 0.6816284 0.4147085 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 898.0431129499 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.58D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.04851293 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0024 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -460.73451 -59.90622 -54.22076 -54.21853 -54.21833 Alpha occ. eigenvalues -- -20.60980 -20.54730 -15.68038 -15.65905 -11.41965 Alpha occ. eigenvalues -- -11.38428 -11.36076 -11.33929 -11.25752 -11.24147 Alpha occ. eigenvalues -- -8.74570 -6.59516 -6.58618 -6.58432 -2.58364 Alpha occ. eigenvalues -- -2.57941 -2.57714 -2.56629 -2.56620 -1.41537 Alpha occ. eigenvalues -- -1.39715 -1.35058 -1.26095 -1.11747 -1.03714 Alpha occ. eigenvalues -- -0.96926 -0.92911 -0.89378 -0.81910 -0.77873 Alpha occ. eigenvalues -- -0.76841 -0.72414 -0.68932 -0.68386 -0.66075 Alpha occ. eigenvalues -- -0.63750 -0.62888 -0.59924 -0.58437 -0.56670 Alpha occ. eigenvalues -- -0.54494 -0.53221 -0.50656 -0.48276 -0.47648 Alpha occ. eigenvalues -- -0.44530 -0.37917 -0.31189 -0.30725 Alpha virt. eigenvalues -- 0.07804 0.10626 0.16751 0.17330 0.24019 Alpha virt. eigenvalues -- 0.24480 0.25675 0.26491 0.27675 0.29861 Alpha virt. eigenvalues -- 0.30273 0.32105 0.33796 0.37524 0.38585 Alpha virt. eigenvalues -- 0.38837 0.42283 0.43403 0.45835 0.47311 Alpha virt. eigenvalues -- 0.50582 0.54721 0.61598 0.62757 0.64279 Alpha virt. eigenvalues -- 0.65362 0.66559 0.68486 0.68955 0.70706 Alpha virt. eigenvalues -- 0.71105 0.73494 0.74313 0.75621 0.80076 Alpha virt. eigenvalues -- 0.80552 0.82380 0.83096 0.86464 0.88113 Alpha virt. eigenvalues -- 0.89911 0.90518 0.91343 0.93530 0.96611 Alpha virt. eigenvalues -- 0.98048 1.00146 1.03651 1.04123 1.04771 Alpha virt. eigenvalues -- 1.06301 1.08718 1.10693 1.13326 1.13699 Alpha virt. eigenvalues -- 1.14542 1.15873 1.17688 1.18520 1.19634 Alpha virt. eigenvalues -- 1.22018 1.23061 1.25114 1.29679 1.30891 Alpha virt. eigenvalues -- 1.31913 1.32882 1.38270 1.41842 1.43757 Alpha virt. eigenvalues -- 1.47014 1.53046 1.55024 1.61944 1.63101 Alpha virt. eigenvalues -- 1.63657 1.67809 1.69646 1.70248 1.74189 Alpha virt. eigenvalues -- 1.76155 1.78448 1.79772 1.81843 1.89307 Alpha virt. eigenvalues -- 1.93232 1.96118 2.01506 2.06189 2.08203 Alpha virt. eigenvalues -- 2.09749 2.12919 2.13817 2.19405 2.20083 Alpha virt. eigenvalues -- 2.20950 2.24128 2.26818 2.31702 2.32325 Alpha virt. eigenvalues -- 2.35549 2.38617 2.40278 2.42077 2.42367 Alpha virt. eigenvalues -- 2.45338 2.52051 2.54837 2.56258 2.59129 Alpha virt. eigenvalues -- 2.61706 2.62671 2.64767 2.72865 2.76886 Alpha virt. eigenvalues -- 2.83034 2.87633 2.93552 2.94512 2.95553 Alpha virt. eigenvalues -- 2.97697 3.02081 3.04483 3.11621 3.16491 Alpha virt. eigenvalues -- 3.25716 3.29359 3.33587 3.53042 3.73927 Alpha virt. eigenvalues -- 4.20677 4.34854 4.38710 4.50504 4.55976 Alpha virt. eigenvalues -- 4.61374 4.68357 4.82729 4.92663 5.08711 Alpha virt. eigenvalues -- 8.64099 71.98552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.621927 0.347379 0.200925 0.000001 -0.000130 0.001823 2 C 0.347379 5.220577 -0.068517 -0.000000 0.000034 -0.000095 3 O 0.200925 -0.068517 8.454837 0.000000 0.000005 -0.000026 4 O 0.000001 -0.000000 0.000000 8.164061 0.602135 -0.090551 5 C -0.000130 0.000034 0.000005 0.602135 4.025768 0.215033 6 N 0.001823 -0.000095 -0.000026 -0.090551 0.215033 7.382090 7 C -0.039342 -0.002539 0.001946 0.001904 -0.015410 0.294291 8 Se -0.022324 -0.005185 0.001118 -0.000079 0.001428 -0.065298 9 N 0.209268 -0.060621 -0.042453 -0.000011 -0.014775 -0.062627 10 C -0.025428 0.000562 -0.003585 0.003793 -0.038363 -0.004127 11 C 0.001723 -0.000223 0.000125 -0.067698 0.422890 -0.107099 12 H 0.426237 -0.047400 -0.034369 -0.000000 -0.000030 0.000221 13 H -0.030977 0.386063 0.001914 0.000000 -0.000000 0.000002 14 H -0.031127 0.380598 0.003312 0.000000 0.000007 -0.000092 15 H -0.000016 0.000003 0.000000 0.005445 -0.009096 0.295962 16 H -0.002434 0.000066 0.005370 -0.000035 0.001397 -0.000278 17 H -0.000069 0.000000 -0.000003 0.000145 -0.019185 0.003889 18 H -0.040560 0.379383 -0.000249 0.000000 -0.000002 0.000002 19 H -0.022265 -0.000050 0.253846 -0.000000 -0.000000 0.000001 7 8 9 10 11 12 1 C -0.039342 -0.022324 0.209268 -0.025428 0.001723 0.426237 2 C -0.002539 -0.005185 -0.060621 0.000562 -0.000223 -0.047400 3 O 0.001946 0.001118 -0.042453 -0.003585 0.000125 -0.034369 4 O 0.001904 -0.000079 -0.000011 0.003793 -0.067698 -0.000000 5 C -0.015410 0.001428 -0.014775 -0.038363 0.422890 -0.000030 6 N 0.294291 -0.065298 -0.062627 -0.004127 -0.107099 0.000221 7 C 4.515775 0.405508 0.305226 -0.043270 -0.004403 -0.003749 8 Se 0.405508 34.109504 -0.066409 0.002026 -0.000419 0.008298 9 N 0.305226 -0.066409 7.314003 0.259701 -0.036332 -0.045290 10 C -0.043270 0.002026 0.259701 4.760892 0.545569 0.003036 11 C -0.004403 -0.000419 -0.036332 0.545569 5.266561 0.000083 12 H -0.003749 0.008298 -0.045290 0.003036 0.000083 0.449812 13 H 0.000050 0.000360 0.003372 -0.000063 0.000002 -0.002401 14 H 0.000895 0.001523 -0.002828 0.000517 -0.000031 0.001482 15 H -0.020270 0.005949 0.003147 -0.000919 0.005208 0.000003 16 H 0.001534 -0.000090 -0.029261 0.379054 -0.024983 0.000211 17 H -0.000026 0.000005 0.002395 -0.028606 0.387215 0.000001 18 H 0.000160 0.000404 -0.000405 0.000575 0.000024 0.003636 19 H -0.000032 0.000030 0.004534 0.000068 0.000005 -0.002733 13 14 15 16 17 18 1 C -0.030977 -0.031127 -0.000016 -0.002434 -0.000069 -0.040560 2 C 0.386063 0.380598 0.000003 0.000066 0.000000 0.379383 3 O 0.001914 0.003312 0.000000 0.005370 -0.000003 -0.000249 4 O 0.000000 0.000000 0.005445 -0.000035 0.000145 0.000000 5 C -0.000000 0.000007 -0.009096 0.001397 -0.019185 -0.000002 6 N 0.000002 -0.000092 0.295962 -0.000278 0.003889 0.000002 7 C 0.000050 0.000895 -0.020270 0.001534 -0.000026 0.000160 8 Se 0.000360 0.001523 0.005949 -0.000090 0.000005 0.000404 9 N 0.003372 -0.002828 0.003147 -0.029261 0.002395 -0.000405 10 C -0.000063 0.000517 -0.000919 0.379054 -0.028606 0.000575 11 C 0.000002 -0.000031 0.005208 -0.024983 0.387215 0.000024 12 H -0.002401 0.001482 0.000003 0.000211 0.000001 0.003636 13 H 0.497397 -0.018561 -0.000000 -0.000010 -0.000000 -0.026279 14 H -0.018561 0.482694 0.000002 0.000031 0.000000 -0.021385 15 H -0.000000 0.000002 0.261420 0.000010 -0.000067 -0.000000 16 H -0.000010 0.000031 0.000010 0.376414 -0.001021 0.000145 17 H -0.000000 0.000000 -0.000067 -0.001021 0.406212 -0.000000 18 H -0.026279 -0.021385 -0.000000 0.000145 -0.000000 0.526656 19 H 0.000185 0.000073 -0.000000 -0.000075 -0.000000 -0.000299 19 1 C -0.022265 2 C -0.000050 3 O 0.253846 4 O -0.000000 5 C -0.000000 6 N 0.000001 7 C -0.000032 8 Se 0.000030 9 N 0.004534 10 C 0.000068 11 C 0.000005 12 H -0.002733 13 H 0.000185 14 H 0.000073 15 H -0.000000 16 H -0.000075 17 H -0.000000 18 H -0.000299 19 H 0.308317 Mulliken charges: 1 1 C 0.405389 2 C -0.530036 3 O -0.774196 4 O -0.619110 5 C 0.828294 6 N -0.863120 7 C 0.601751 8 Se -0.376351 9 N -0.740634 10 C 0.188569 11 C -0.388218 12 H 0.242953 13 H 0.188944 14 H 0.202889 15 H 0.453219 16 H 0.293956 17 H 0.249115 18 H 0.178192 19 H 0.458394 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.648342 2 C 0.039989 3 O -0.315803 4 O -0.619110 5 C 0.828294 6 N -0.409901 7 C 0.601751 8 Se -0.376351 9 N -0.740634 10 C 0.482525 11 C -0.139103 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147382578 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.37D+01 NSMCal= 2346 NSMKep= 2131 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrSmSu: IncTry= 512 NBBP= 2131 NTPThr= 100 NPartT= 1 Incr= 21 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 21. PRISM was handed 2147184423 working-precision words and 2131 shell-pairs IPart= 0 NShTot= 2131 NBatch= 94 AvBLen= 22.7 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 22. Electronic moments (au): -108.00000000 -1.16633421 2.14907697 0.13516131 -1339.03397109 -995.01912291 -141.23554009 -2.97988764 0.18742551 0.34394905 -3421.15146519 -920.90162216 -116.00354937 1316.82196954 71.15784672 -321.38647808 253.65461653 -291.83907414 235.65779429 129.10252604 -38645.79490651 -16559.79792628 -971.71739385 3850.58654811 -67.48403486 991.78316013 998.83060773 458.08254800 -263.60622466 -9148.03548428 -1829.38824630 -1746.24018223 -421.86159113 -343.42232455 919.80405782 Electronic spatial extent (au): = 2475.2886 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 108.00000000 -0.00000000 0.00000000 -0.00000000 1274.41509358 940.75716454 82.18585690 0.00000000 0.00000000 -0.00000000 3230.01251312 900.09391049 111.05967014 -1337.77034313 -19.31174767 305.18356106 -270.24253185 275.85874986 -237.09852694 -121.85045611 33543.99544015 13721.17861814 468.42053886 -3635.22506609 96.03951081 -1037.03101242 -1027.98416499 -429.97760142 250.26191927 8165.86160347 1029.14044138 1135.21655891 378.91270985 398.32157931 -923.38312872 Total moments (au): -0.00000000 -1.16633421 2.14907697 0.13516131 -64.61887751 -54.26195837 -59.04968320 -2.97988764 0.18742551 0.34394905 -191.13895207 -20.80771168 -4.94387923 -20.94837359 51.84609906 -16.20291702 -16.58791532 -15.98032429 -1.44073265 7.25206994 -5101.79946635 -2838.61930815 -503.29685499 215.36148202 28.55547595 -45.24785230 -29.15355727 28.10494657 -13.34430539 -982.17388081 -800.24780492 -611.02362333 -42.94888128 54.89925476 -3.57907089 Traceless Quadrup. (au): -5.30870449 5.04821466 0.26048983 -2.97988764 0.18742551 0.34394905 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9645 Y= 5.4624 Z= 0.3435 Tot= 6.2245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.9146 YY= -72.9842 ZZ= -79.4238 XY= -4.0081 XZ= 0.2521 YZ= 0.4626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1404 YY= 6.7900 ZZ= 0.3504 XY= -4.0081 XZ= 0.2521 YZ= 0.4626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -136.0453 YYY= -14.8101 ZZZ= -3.5189 XYY= -14.9102 XXY= 36.9021 XXZ= -11.5326 XZZ= -11.8066 YZZ= -11.3742 YYZ= -1.0255 XYZ= 5.1617 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1921.5823 YYYY= -1069.1601 ZZZZ= -189.5657 XXXY= 81.1155 XXXZ= 10.7554 YYYX= -17.0425 YYYZ= -10.9806 ZZZX= 10.5857 ZZZY= -5.0261 XXYY= -369.9338 XXZZ= -301.4117 YYZZ= -230.1408 XXYZ= -16.1766 YYXZ= 20.6777 ZZXY= -1.3480 N-N= 8.980431129499D+02 E-N=-8.677849028013D+03 KE= 2.881026307138D+03 Entering OneElI... OneElI was handed 2147401194 working-precision words. Calculate electrostatic properties NBasis = 196 MinDer = 0 MaxDer = 0 NGrid = 19 NMatD = 1 Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.37D+01 NSMCal= 2346 NSMKep= 1978 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 37582 NTPThr= 100 NPartT= 12 Incr= 31 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 31. PRISM was handed 178875859 working-precision words and 1978 shell-pairs PRISM was handed 178875859 working-precision words and 1978 shell-pairs PRISM was handed 178875859 working-precision words and 1978 shell-pairs PRISM was handed 178875859 working-precision words and 1978 shell-pairs PRISM was handed 178875859 working-precision words and 1978 shell-pairs PRISM was handed 178875859 working-precision words and 1978 shell-pairs PRISM was handed 178875859 working-precision words and 1978 shell-pairs PRISM was handed 178875859 working-precision words and 1978 shell-pairs PRISM was handed 178875859 working-precision words and 1978 shell-pairs PRISM was handed 178875859 working-precision words and 1978 shell-pairs PRISM was handed 178875859 working-precision words and 1978 shell-pairs PRISM was handed 178875859 working-precision words and 1978 shell-pairs IPart= 7 NShTot= 2850 NBatch= 150 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 5 NShTot= 3021 NBatch= 159 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 6 NShTot= 2964 NBatch= 156 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 0 NShTot= 4199 NBatch= 221 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 2603 NBatch= 137 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 10 NShTot= 2641 NBatch= 139 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 9 NShTot= 2774 NBatch= 146 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 8 NShTot= 2812 NBatch= 148 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 3211 NBatch= 169 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 3325 NBatch= 175 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 3439 NBatch= 181 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 3743 NBatch= 197 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 373. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.156048 -0.129831 0.285879 2 Atom 0.009898 0.040339 -0.050237 3 Atom -0.764945 -0.752871 1.517816 4 Atom -0.546712 1.259811 -0.713098 5 Atom 0.182909 0.329835 -0.512744 6 Atom -0.443824 -0.264760 0.708584 7 Atom 0.323357 0.235341 -0.558698 8 Atom -2.452526 -0.187965 2.640491 9 Atom -0.329038 -0.443184 0.772222 10 Atom 0.169032 0.220196 -0.389228 11 Atom 0.134963 0.032499 -0.167463 12 Atom 0.012653 -0.009071 -0.003582 13 Atom -0.291956 0.149415 0.142542 14 Atom 0.086361 -0.013044 -0.073317 15 Atom 0.132640 -0.328604 0.195964 16 Atom 0.123814 -0.276686 0.152872 17 Atom -0.204332 -0.022718 0.227050 18 Atom 0.142239 -0.249671 0.107432 19 Atom -0.199401 0.065249 0.134152 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.176986 -0.000094 0.279135 2 Atom 0.016011 0.035955 -0.044052 3 Atom 0.813396 -0.268624 1.275686 4 Atom 1.051848 -0.025102 0.007794 5 Atom -0.165829 0.041566 -0.029693 6 Atom 0.064145 -0.055437 0.027823 7 Atom 0.180410 0.044704 -0.017342 8 Atom -5.964211 -0.224063 -0.227089 9 Atom -0.029344 -0.055363 0.023313 10 Atom -0.222721 0.033444 -0.029507 11 Atom 0.031614 0.014766 -0.003383 12 Atom -0.119273 -0.136231 -0.146988 13 Atom -0.069279 -0.023429 -0.005208 14 Atom 0.108443 -0.111253 0.193267 15 Atom 0.057538 -0.004600 0.017150 16 Atom 0.058701 0.000330 0.011552 17 Atom -0.294408 -0.015376 -0.009445 18 Atom -0.067027 -0.016901 -0.128547 19 Atom 0.116339 -0.035768 0.033089 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4676 2.246 0.801 0.749 0.9501 -0.3076 0.0521 6 N(14) Bbb -0.2442 1.173 0.419 0.391 0.3084 0.9512 -0.0098 Bcc 0.7119 -3.419 -1.220 -1.140 -0.0465 0.0254 0.9986 Baa -0.4504 2.163 0.772 0.721 0.2316 0.9728 -0.0081 9 N(14) Bbb -0.3251 1.562 0.557 0.521 0.9715 -0.2308 0.0539 Bcc 0.7755 -3.724 -1.329 -1.242 -0.0506 0.0203 0.9985 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon May 6 13:37:49 2024, MaxMem= 2147483648 cpu: 1.2 elap: 0.1 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020076815 -0.025685582 -0.002547271 2 6 -0.006751122 0.011599476 0.012514485 3 8 0.049993137 -0.035360114 0.008522918 4 8 0.050969569 -0.039481777 0.018885765 5 6 -0.050137441 0.039315716 -0.017993138 6 7 0.044817425 0.006542331 0.002902888 7 6 -0.000768163 0.010471074 -0.006580624 8 34 -0.044839798 -0.011335864 0.001087552 9 7 0.029693190 0.007820983 -0.001524625 10 6 -0.025041971 -0.001666923 -0.000616849 11 6 0.030020114 0.008761232 -0.000449354 12 1 -0.012982096 0.006421995 0.005644501 13 1 -0.003820817 -0.000154358 -0.005072861 14 1 0.004298241 -0.003434138 -0.003020625 15 1 -0.002156601 -0.026009511 0.008912569 16 1 0.012517946 0.013541339 -0.004185915 17 1 -0.031651502 -0.016872737 0.002651755 18 1 0.000571095 0.004244278 -0.000875453 19 1 -0.064808017 0.051282578 -0.018255717 ------------------------------------------------------------------- Cartesian Forces: Max 0.064808017 RMS 0.023301113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084526305 RMS 0.015333397 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00442 0.00495 0.01457 0.01458 0.01685 Eigenvalues --- 0.01840 0.01930 0.02007 0.02042 0.02223 Eigenvalues --- 0.02351 0.02561 0.04627 0.05333 0.05487 Eigenvalues --- 0.05791 0.08400 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16429 Eigenvalues --- 0.17855 0.19628 0.22356 0.23439 0.24609 Eigenvalues --- 0.24998 0.24999 0.24999 0.29935 0.33400 Eigenvalues --- 0.34827 0.34835 0.34848 0.34857 0.34875 Eigenvalues --- 0.37690 0.39864 0.42717 0.42761 0.42796 Eigenvalues --- 0.44818 0.47470 0.49869 0.50503 0.56339 Eigenvalues --- 0.88874 RFO step: Lambda=-5.26590992D-02 EMin= 4.41522180D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.06646026 RMS(Int)= 0.00158243 Iteration 2 RMS(Cart)= 0.00256277 RMS(Int)= 0.00036555 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00036553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88094 0.00341 0.00000 0.00767 0.00767 2.88860 R2 2.67922 -0.01072 0.00000 -0.01764 -0.01764 2.66158 R3 2.81655 -0.01633 0.00000 -0.03338 -0.03338 2.78317 R4 2.05878 -0.01199 0.00000 -0.02361 -0.02361 2.03517 R5 2.05923 -0.00447 0.00000 -0.00882 -0.00882 2.05041 R6 2.05957 -0.00535 0.00000 -0.01055 -0.01055 2.04902 R7 2.05907 -0.00375 0.00000 -0.00739 -0.00739 2.05169 R8 1.98439 -0.08453 0.00000 -0.14807 -0.14807 1.83632 R9 2.33457 -0.06716 0.00000 -0.05640 -0.05640 2.27816 R10 2.60496 0.00560 0.00000 0.00781 0.00782 2.61277 R11 2.73213 -0.00068 0.00000 0.00090 0.00091 2.73304 R12 2.61800 -0.04226 0.00000 -0.06439 -0.06439 2.55361 R13 1.94665 -0.02749 0.00000 -0.04526 -0.04526 1.90139 R14 3.66606 -0.04568 0.00000 -0.16646 -0.16646 3.49960 R15 2.58430 -0.02163 0.00000 -0.03172 -0.03173 2.55257 R16 2.59444 0.00549 0.00000 0.00793 0.00792 2.60236 R17 2.52704 -0.01024 0.00000 -0.01127 -0.01127 2.51578 R18 2.05943 -0.01570 0.00000 -0.03095 -0.03095 2.02848 R19 1.94721 0.03559 0.00000 0.05864 0.05864 2.00584 A1 1.87530 0.01926 0.00000 0.06738 0.06632 1.94162 A2 1.99050 -0.00496 0.00000 -0.02232 -0.02155 1.96895 A3 1.94471 -0.00152 0.00000 0.00556 0.00410 1.94881 A4 1.88895 -0.01631 0.00000 -0.06287 -0.06216 1.82680 A5 1.87496 0.00153 0.00000 0.02485 0.02309 1.89804 A6 1.88544 0.00184 0.00000 -0.01165 -0.01158 1.87386 A7 1.96287 -0.00717 0.00000 -0.02907 -0.02911 1.93377 A8 1.96292 0.00051 0.00000 0.00101 0.00087 1.96379 A9 1.88714 0.00320 0.00000 0.01510 0.01512 1.90226 A10 1.87478 0.00177 0.00000 0.00101 0.00082 1.87560 A11 1.88659 0.00228 0.00000 0.00990 0.01004 1.89662 A12 1.88688 -0.00032 0.00000 0.00343 0.00335 1.89023 A13 1.91134 -0.00849 0.00000 -0.03155 -0.03155 1.87979 A14 2.10628 -0.00099 0.00000 -0.00394 -0.00395 2.10232 A15 2.19306 0.00241 0.00000 0.00493 0.00492 2.19798 A16 1.98381 -0.00141 0.00000 -0.00098 -0.00095 1.98286 A17 2.20968 0.00600 0.00000 0.01344 0.01345 2.22313 A18 2.03658 -0.00091 0.00000 0.00106 0.00105 2.03763 A19 2.03693 -0.00509 0.00000 -0.01449 -0.01450 2.02243 A20 2.12283 -0.01597 0.00000 -0.03840 -0.03844 2.08439 A21 2.01158 0.00588 0.00000 0.00882 0.00877 2.02035 A22 2.14875 0.01010 0.00000 0.02970 0.02965 2.17841 A23 2.04638 0.01397 0.00000 0.03791 0.03792 2.08430 A24 2.10265 -0.00985 0.00000 -0.02430 -0.02430 2.07836 A25 2.13412 -0.00412 0.00000 -0.01363 -0.01364 2.12048 A26 2.11272 0.00597 0.00000 0.02112 0.02112 2.13384 A27 2.08507 -0.01382 0.00000 -0.05084 -0.05084 2.03423 A28 2.08539 0.00785 0.00000 0.02971 0.02971 2.11510 A29 2.11442 -0.01231 0.00000 -0.02876 -0.02875 2.08567 A30 2.01581 0.01121 0.00000 0.03317 0.03317 2.04897 A31 2.15294 0.00110 0.00000 -0.00440 -0.00441 2.14853 D1 1.62814 0.00760 0.00000 0.03308 0.03346 1.66160 D2 -2.53565 0.00500 0.00000 0.01370 0.01420 -2.52145 D3 -0.45356 0.00702 0.00000 0.02851 0.02903 -0.42453 D4 -2.56146 -0.00259 0.00000 -0.01297 -0.01328 -2.57474 D5 -0.44206 -0.00519 0.00000 -0.03234 -0.03254 -0.47461 D6 1.64003 -0.00317 0.00000 -0.01754 -0.01771 1.62232 D7 -0.42127 -0.00506 0.00000 -0.04087 -0.04120 -0.46247 D8 1.69813 -0.00766 0.00000 -0.06025 -0.06046 1.63766 D9 -2.50297 -0.00564 0.00000 -0.04544 -0.04563 -2.54860 D10 -1.04731 -0.00486 0.00000 -0.03063 -0.03197 -1.07928 D11 3.07886 -0.00077 0.00000 -0.00685 -0.00645 3.07241 D12 1.04702 0.00466 0.00000 0.02611 0.02705 1.07407 D13 1.50432 -0.00558 0.00000 -0.02773 -0.02811 1.47621 D14 -1.62901 -0.00537 0.00000 -0.02532 -0.02563 -1.65465 D15 -2.69297 0.00423 0.00000 -0.00062 -0.00048 -2.69345 D16 0.45688 0.00444 0.00000 0.00179 0.00199 0.45887 D17 -0.66793 -0.00153 0.00000 -0.01040 -0.01026 -0.67819 D18 2.48192 -0.00132 0.00000 -0.00799 -0.00778 2.47414 D19 3.13740 0.00034 0.00000 0.00330 0.00328 3.14068 D20 -0.00443 0.00049 0.00000 0.00497 0.00492 0.00049 D21 0.00499 0.00020 0.00000 0.00164 0.00153 0.00652 D22 -3.13684 0.00035 0.00000 0.00331 0.00317 -3.13367 D23 -3.14011 0.00004 0.00000 -0.00008 -0.00014 -3.14024 D24 0.00750 -0.00008 0.00000 -0.00133 -0.00136 0.00614 D25 -0.00824 0.00017 0.00000 0.00162 0.00167 -0.00657 D26 3.13937 0.00005 0.00000 0.00037 0.00045 3.13982 D27 3.13670 0.00142 0.00000 0.01490 0.01458 -3.13190 D28 0.00277 -0.00022 0.00000 -0.00256 -0.00253 0.00024 D29 -0.00466 0.00127 0.00000 0.01323 0.01295 0.00830 D30 -3.13858 -0.00038 0.00000 -0.00424 -0.00416 3.14044 D31 -3.14117 0.00028 0.00000 0.00314 0.00331 -3.13786 D32 -0.00799 0.00004 0.00000 0.00064 0.00072 -0.00727 D33 0.00822 -0.00126 0.00000 -0.01427 -0.01451 -0.00630 D34 3.14139 -0.00150 0.00000 -0.01678 -0.01710 3.12430 D35 3.13786 0.00006 0.00000 -0.00005 -0.00011 3.13775 D36 -0.00347 -0.00043 0.00000 -0.00512 -0.00502 -0.00849 D37 0.00495 0.00020 0.00000 0.00224 0.00217 0.00712 D38 -3.13638 -0.00030 0.00000 -0.00283 -0.00274 -3.13912 D39 0.00377 -0.00033 0.00000 -0.00345 -0.00340 0.00037 D40 3.13886 -0.00017 0.00000 -0.00197 -0.00198 3.13688 D41 -3.13809 0.00017 0.00000 0.00161 0.00173 -3.13636 D42 -0.00300 0.00032 0.00000 0.00309 0.00315 0.00015 Item Value Threshold Converged? Maximum Force 0.084526 0.000450 NO RMS Force 0.015333 0.000300 NO Maximum Displacement 0.341913 0.001800 NO RMS Displacement 0.065941 0.001200 NO Predicted change in Energy=-2.797679D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.964141 -5.045148 2.041991 2 6 0 7.348143 -4.824875 3.505066 3 8 0 6.540145 -6.369696 1.819448 4 8 0 2.748127 -1.951040 0.486957 5 6 0 3.636826 -2.684689 0.840973 6 7 0 4.948390 -2.247151 0.841651 7 6 0 6.045795 -2.945134 1.208477 8 34 0 7.707762 -2.131330 1.136690 9 7 0 5.825015 -4.212900 1.619070 10 6 0 4.555109 -4.743691 1.664081 11 6 0 3.480415 -4.046888 1.300992 12 1 0 7.784446 -4.828196 1.378751 13 1 0 8.416551 -4.950977 3.646126 14 1 0 7.088166 -3.833069 3.857804 15 1 0 5.110686 -1.302214 0.536464 16 1 0 4.470804 -5.758023 2.005065 17 1 0 2.496335 -4.443892 1.326397 18 1 0 6.828075 -5.552740 4.120288 19 1 0 7.286068 -6.957346 2.025707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528583 0.000000 3 O 1.408448 2.425003 0.000000 4 O 5.455860 6.207097 5.973228 0.000000 5 C 4.252674 5.044964 4.792281 1.205551 0.000000 6 N 3.651418 4.415569 4.526052 2.248254 1.382621 7 C 2.438886 3.240965 3.513587 3.519009 2.450719 8 Se 3.140522 3.604679 4.448959 5.005261 4.119001 9 N 1.472789 2.500282 2.281082 3.983080 2.780114 10 C 2.457057 3.346171 2.570681 3.528414 2.400050 11 C 3.698912 4.519129 3.876362 2.364630 1.446260 12 H 1.076967 2.170619 2.029464 5.868375 4.699636 13 H 2.166013 1.085032 2.978324 7.149195 5.987546 14 H 2.186709 1.084293 3.299955 5.808665 4.725653 15 H 4.439759 5.121323 5.419297 2.450532 2.043581 16 H 2.593508 3.376366 2.165819 4.445828 3.390577 17 H 4.564523 5.332146 4.506020 2.642417 2.152011 18 H 2.143707 1.085705 2.458492 6.543647 5.400342 19 H 1.939175 2.596110 0.971738 6.929917 5.742487 6 7 8 9 10 6 N 0.000000 7 C 1.351310 0.000000 8 Se 2.777516 1.851908 0.000000 9 N 2.288453 1.350762 2.847868 0.000000 10 C 2.657776 2.380027 4.128170 1.377109 0.000000 11 C 2.367487 2.793491 4.644009 2.371895 1.331291 12 H 3.872142 2.568623 2.708792 2.067780 3.243019 13 H 5.215735 3.947913 3.840580 3.371909 4.345366 14 H 4.023799 2.982264 3.268681 2.598413 3.472469 15 H 1.006173 2.006294 2.791507 3.186596 3.663871 16 H 3.729322 3.320767 4.938104 2.090523 1.073428 17 H 3.327645 3.854717 5.704638 3.349496 2.107714 18 H 5.020915 3.986253 4.624040 3.009550 3.442948 19 H 5.390052 4.278315 4.925302 3.135604 3.534003 11 12 13 14 15 11 C 0.000000 12 H 4.375063 0.000000 13 H 5.539176 2.357036 0.000000 14 H 4.427062 2.760577 1.749037 0.000000 15 H 3.282608 4.504552 5.823419 4.620277 0.000000 16 H 2.098708 3.498153 4.348945 3.740144 4.735026 17 H 1.061447 5.302315 6.378654 5.278829 4.162807 18 H 4.628482 2.992596 1.763577 1.758924 5.818951 19 H 4.845510 2.280398 2.815895 3.627237 6.239443 16 17 18 19 16 H 0.000000 17 H 2.466993 0.000000 18 H 3.173805 5.272508 0.000000 19 H 3.060149 5.454174 2.563190 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366947 1.405544 -0.187171 2 6 0 -2.045830 1.535592 1.176197 3 8 0 -1.199656 2.664444 -0.796193 4 8 0 3.672481 -0.655601 0.162470 5 6 0 2.585957 -0.139230 0.083867 6 7 0 1.443276 -0.915757 0.029775 7 6 0 0.164365 -0.488269 -0.057854 8 34 0 -1.209055 -1.729816 -0.100764 9 7 0 -0.005470 0.851214 -0.096584 10 6 0 1.066222 1.714201 -0.040392 11 6 0 2.322513 1.282346 0.046608 12 1 0 -1.928656 0.771254 -0.852015 13 1 0 -3.116678 1.383797 1.089379 14 1 0 -1.672497 0.816020 1.896287 15 1 0 1.571788 -1.913238 0.059790 16 1 0 0.840090 2.762977 -0.074738 17 1 0 3.158468 1.935228 0.086539 18 1 0 -1.866692 2.532786 1.566414 19 1 0 -2.082862 3.044889 -0.935778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9200688 0.7217006 0.4302565 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 912.6728518463 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999932 -0.001588 0.003834 -0.010911 Ang= -1.34 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.07506128 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204653 -0.012333438 -0.002008696 2 6 -0.002305460 0.001781896 0.003926869 3 8 0.025157612 -0.010501413 0.007123623 4 8 0.015661092 -0.011370459 0.005412125 5 6 -0.024001715 0.015484092 -0.007456355 6 7 0.014882692 0.001801953 0.000612708 7 6 0.005456657 0.006736307 -0.001337819 8 34 -0.014192707 -0.006605008 0.001145836 9 7 0.009996696 0.003376141 -0.000746922 10 6 -0.014690095 -0.001086526 0.000532430 11 6 0.007629799 0.001254743 0.000160853 12 1 -0.002189247 0.005174096 0.000944059 13 1 -0.000758597 -0.001049868 -0.001004314 14 1 0.002320384 -0.000779434 -0.003276000 15 1 -0.001373991 -0.006358993 0.001930965 16 1 0.004355289 0.004604095 -0.001293937 17 1 -0.005835356 -0.004848306 0.001196920 18 1 -0.000410298 0.001186684 0.000095869 19 1 -0.019907409 0.013533442 -0.005958213 ------------------------------------------------------------------- Cartesian Forces: Max 0.025157612 RMS 0.008379183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024730160 RMS 0.004482494 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.65D-02 DEPred=-2.80D-02 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7249D-01 Trust test= 9.49D-01 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00497 0.01451 0.01457 0.01683 Eigenvalues --- 0.01843 0.01930 0.02016 0.02042 0.02211 Eigenvalues --- 0.02355 0.02573 0.04734 0.05446 0.05537 Eigenvalues --- 0.05759 0.08548 0.15419 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16423 Eigenvalues --- 0.19140 0.19758 0.22395 0.23435 0.24488 Eigenvalues --- 0.24959 0.24999 0.26357 0.29955 0.33511 Eigenvalues --- 0.34761 0.34831 0.34849 0.34859 0.35105 Eigenvalues --- 0.37404 0.39504 0.42670 0.42755 0.43145 Eigenvalues --- 0.45184 0.47754 0.50404 0.50881 0.56591 Eigenvalues --- 0.86905 RFO step: Lambda=-4.81495415D-03 EMin= 4.41441371D-03 Quartic linear search produced a step of 0.25300. Iteration 1 RMS(Cart)= 0.04626158 RMS(Int)= 0.00117232 Iteration 2 RMS(Cart)= 0.00132879 RMS(Int)= 0.00017946 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00017946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88860 -0.00037 0.00194 -0.00385 -0.00191 2.88669 R2 2.66158 -0.00462 -0.00446 -0.00854 -0.01300 2.64858 R3 2.78317 0.00328 -0.00845 0.02185 0.01340 2.79657 R4 2.03517 -0.00121 -0.00597 0.00254 -0.00343 2.03174 R5 2.05041 -0.00076 -0.00223 -0.00013 -0.00236 2.04805 R6 2.04902 -0.00234 -0.00267 -0.00522 -0.00789 2.04112 R7 2.05169 -0.00054 -0.00187 0.00020 -0.00167 2.05002 R8 1.83632 -0.02473 -0.03746 -0.03558 -0.07304 1.76328 R9 2.27816 -0.02005 -0.01427 -0.01486 -0.02913 2.24903 R10 2.61277 0.00704 0.00198 0.01558 0.01758 2.63035 R11 2.73304 0.00337 0.00023 0.01121 0.01145 2.74449 R12 2.55361 -0.00707 -0.01629 -0.00175 -0.01803 2.53557 R13 1.90139 -0.00678 -0.01145 -0.00729 -0.01874 1.88265 R14 3.49960 -0.01568 -0.04211 -0.05159 -0.09371 3.40589 R15 2.55257 -0.00427 -0.00803 -0.00259 -0.01063 2.54194 R16 2.60236 0.00721 0.00200 0.01563 0.01762 2.61998 R17 2.51578 -0.00117 -0.00285 0.00081 -0.00205 2.51373 R18 2.02848 -0.00510 -0.00783 -0.00914 -0.01697 2.01152 R19 2.00584 0.00725 0.01484 0.00504 0.01987 2.02572 A1 1.94162 0.00042 0.01678 -0.00849 0.00789 1.94951 A2 1.96895 -0.00324 -0.00545 -0.00698 -0.01299 1.95596 A3 1.94881 0.00045 0.00104 -0.02226 -0.02214 1.92667 A4 1.82680 0.00359 -0.01573 0.06603 0.05050 1.87729 A5 1.89804 0.00027 0.00584 -0.00080 0.00493 1.90298 A6 1.87386 -0.00129 -0.00293 -0.02265 -0.02622 1.84763 A7 1.93377 -0.00145 -0.00736 -0.00162 -0.00912 1.92464 A8 1.96379 -0.00270 0.00022 -0.02265 -0.02256 1.94123 A9 1.90226 0.00155 0.00383 0.00965 0.01355 1.91581 A10 1.87560 0.00118 0.00021 0.00180 0.00169 1.87729 A11 1.89662 0.00035 0.00254 0.00227 0.00486 1.90148 A12 1.89023 0.00118 0.00085 0.01138 0.01231 1.90254 A13 1.87979 0.00333 -0.00798 0.03761 0.02963 1.90942 A14 2.10232 0.00039 -0.00100 0.00285 0.00185 2.10417 A15 2.19798 0.00329 0.00124 0.01421 0.01546 2.21344 A16 1.98286 -0.00368 -0.00024 -0.01707 -0.01731 1.96554 A17 2.22313 0.00295 0.00340 0.01009 0.01348 2.23661 A18 2.03763 -0.00176 0.00027 -0.01022 -0.00996 2.02767 A19 2.02243 -0.00120 -0.00367 0.00013 -0.00354 2.01889 A20 2.08439 -0.00155 -0.00973 0.00625 -0.00349 2.08090 A21 2.02035 0.00273 0.00222 0.00777 0.00993 2.03028 A22 2.17841 -0.00117 0.00750 -0.01390 -0.00640 2.17200 A23 2.08430 -0.00167 0.00959 -0.01967 -0.01015 2.07415 A24 2.07836 0.00512 -0.00615 0.03376 0.02752 2.10588 A25 2.12048 -0.00346 -0.00345 -0.01433 -0.01792 2.10256 A26 2.13384 0.00261 0.00534 0.00799 0.01329 2.14712 A27 2.03423 -0.00533 -0.01286 -0.01877 -0.03161 2.00262 A28 2.11510 0.00272 0.00752 0.01078 0.01831 2.13342 A29 2.08567 -0.00114 -0.00727 0.00539 -0.00190 2.08377 A30 2.04897 0.00310 0.00839 0.00915 0.01755 2.06652 A31 2.14853 -0.00196 -0.00112 -0.01454 -0.01565 2.13288 D1 1.66160 -0.00097 0.00847 -0.10745 -0.09892 1.56268 D2 -2.52145 -0.00232 0.00359 -0.12174 -0.11787 -2.63933 D3 -0.42453 -0.00150 0.00735 -0.11534 -0.10784 -0.53237 D4 -2.57474 0.00173 -0.00336 -0.03409 -0.03778 -2.61251 D5 -0.47461 0.00039 -0.00823 -0.04838 -0.05674 -0.53134 D6 1.62232 0.00121 -0.00448 -0.04198 -0.04670 1.57562 D7 -0.46247 -0.00193 -0.01042 -0.08478 -0.09524 -0.55771 D8 1.63766 -0.00327 -0.01530 -0.09907 -0.11420 1.52346 D9 -2.54860 -0.00246 -0.01154 -0.09267 -0.10416 -2.65276 D10 -1.07928 -0.00100 -0.00809 0.01643 0.00839 -1.07089 D11 3.07241 0.00044 -0.00163 -0.01161 -0.01335 3.05906 D12 1.07407 0.00003 0.00684 -0.01782 -0.01092 1.06315 D13 1.47621 -0.00126 -0.00711 0.02002 0.01283 1.48905 D14 -1.65465 -0.00078 -0.00648 0.04555 0.03922 -1.61542 D15 -2.69345 -0.00023 -0.00012 0.04860 0.04859 -2.64486 D16 0.45887 0.00025 0.00050 0.07414 0.07498 0.53386 D17 -0.67819 0.00119 -0.00260 0.06884 0.06587 -0.61232 D18 2.47414 0.00168 -0.00197 0.09438 0.09226 2.56639 D19 3.14068 0.00006 0.00083 -0.00242 -0.00153 3.13915 D20 0.00049 0.00020 0.00124 0.00265 0.00391 0.00440 D21 0.00652 0.00001 0.00039 -0.00131 -0.00084 0.00567 D22 -3.13367 0.00015 0.00080 0.00376 0.00460 -3.12907 D23 -3.14024 -0.00012 -0.00003 -0.00720 -0.00716 3.13578 D24 0.00614 -0.00013 -0.00034 -0.00624 -0.00657 -0.00043 D25 -0.00657 -0.00008 0.00042 -0.00845 -0.00798 -0.01454 D26 3.13982 -0.00009 0.00011 -0.00748 -0.00739 3.13244 D27 -3.13190 0.00050 0.00369 0.00503 0.00863 -3.12327 D28 0.00024 0.00027 -0.00064 0.01858 0.01802 0.01826 D29 0.00830 0.00036 0.00328 -0.00001 0.00321 0.01150 D30 3.14044 0.00013 -0.00105 0.01354 0.01260 -3.13015 D31 -3.13786 -0.00000 0.00084 -0.00064 -0.00007 -3.13793 D32 -0.00727 -0.00044 0.00018 -0.02651 -0.02612 -0.03339 D33 -0.00630 -0.00025 -0.00367 0.01387 0.00989 0.00360 D34 3.12430 -0.00069 -0.00433 -0.01200 -0.01616 3.10814 D35 3.13775 -0.00010 -0.00003 -0.00777 -0.00796 3.12979 D36 -0.00849 -0.00027 -0.00127 -0.00919 -0.01053 -0.01902 D37 0.00712 0.00038 0.00055 0.01834 0.01881 0.02592 D38 -3.13912 0.00021 -0.00069 0.01692 0.01624 -3.12289 D39 0.00037 -0.00008 -0.00086 0.00044 -0.00051 -0.00014 D40 3.13688 -0.00006 -0.00050 -0.00051 -0.00103 3.13586 D41 -3.13636 0.00011 0.00044 0.00201 0.00238 -3.13398 D42 0.00015 0.00013 0.00080 0.00106 0.00187 0.00201 Item Value Threshold Converged? Maximum Force 0.024730 0.000450 NO RMS Force 0.004482 0.000300 NO Maximum Displacement 0.198907 0.001800 NO RMS Displacement 0.046135 0.001200 NO Predicted change in Energy=-4.343894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.968738 -5.057239 2.040960 2 6 0 7.324312 -4.832379 3.509454 3 8 0 6.645402 -6.396829 1.785335 4 8 0 2.770788 -1.923215 0.479783 5 6 0 3.628397 -2.666655 0.837868 6 7 0 4.960698 -2.263647 0.835900 7 6 0 6.040408 -2.968670 1.206719 8 34 0 7.665732 -2.193302 1.132687 9 7 0 5.817413 -4.230859 1.614817 10 6 0 4.526177 -4.731943 1.676609 11 6 0 3.456903 -4.026406 1.318387 12 1 0 7.788479 -4.767568 1.408452 13 1 0 8.386377 -4.981301 3.665741 14 1 0 7.087388 -3.825163 3.819347 15 1 0 5.138079 -1.333641 0.525819 16 1 0 4.453506 -5.733939 2.028423 17 1 0 2.464508 -4.428810 1.366634 18 1 0 6.775341 -5.531673 4.131115 19 1 0 7.382355 -6.935762 1.977950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527570 0.000000 3 O 1.401568 2.425079 0.000000 4 O 5.466458 6.194895 6.060555 0.000000 5 C 4.280210 5.048516 4.890216 1.190135 0.000000 6 N 3.645346 4.396924 4.563206 2.244642 1.391921 7 C 2.433079 3.228685 3.528894 3.508821 2.458671 8 Se 3.084298 3.567956 4.374547 4.945676 4.075667 9 N 1.479882 2.494438 2.325096 3.986909 2.800388 10 C 2.490917 3.346485 2.697180 3.521752 2.403105 11 C 3.730645 4.517435 4.000434 2.365887 1.452319 12 H 1.075152 2.152640 2.025625 5.842089 4.695284 13 H 2.157633 1.083783 2.927566 7.144022 5.999402 14 H 2.166737 1.080116 3.308478 5.779544 4.711261 15 H 4.417255 5.091449 5.430863 2.440038 2.038000 16 H 2.604702 3.353773 2.302808 4.444260 3.392117 17 H 4.597578 5.326560 4.639859 2.675503 2.177021 18 H 2.152031 1.084824 2.503610 6.510733 5.381177 19 H 1.924551 2.602516 0.933086 6.974001 5.798040 6 7 8 9 10 6 N 0.000000 7 C 1.341767 0.000000 8 Se 2.722176 1.802319 0.000000 9 N 2.282673 1.345136 2.792915 0.000000 10 C 2.643499 2.371250 4.073985 1.386432 0.000000 11 C 2.366751 2.793881 4.594453 2.387819 1.330208 12 H 3.820181 2.516443 2.591903 2.053228 3.273498 13 H 5.208543 3.949815 3.835183 3.371799 4.349709 14 H 3.982725 2.942036 3.196184 2.576311 3.460257 15 H 0.996256 1.987748 2.737944 3.168798 3.639670 16 H 3.704360 3.292441 4.863831 2.071367 1.064448 17 H 3.346726 3.865830 5.666124 3.367900 2.106764 18 H 4.983108 3.957424 4.574722 2.990234 3.423873 19 H 5.384920 4.258338 4.825526 3.146015 3.620134 11 12 13 14 15 11 C 0.000000 12 H 4.395450 0.000000 13 H 5.542707 2.344892 0.000000 14 H 4.413130 2.681804 1.745744 0.000000 15 H 3.271926 4.426682 5.806545 4.566707 0.000000 16 H 2.100723 3.527078 4.326055 3.713243 4.699903 17 H 1.071963 5.334902 6.376494 5.267942 4.175527 18 H 4.603183 3.003863 1.764913 1.762597 5.770811 19 H 4.930370 2.278229 2.770671 3.626785 6.207191 16 17 18 19 16 H 0.000000 17 H 2.469300 0.000000 18 H 3.138972 5.238506 0.000000 19 H 3.166241 5.553714 2.641221 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485964 1.280213 -0.175455 2 6 0 -2.135132 1.367964 1.204527 3 8 0 -1.512866 2.513835 -0.840167 4 8 0 3.701063 -0.416046 0.140171 5 6 0 2.600881 0.033139 0.074953 6 7 0 1.494748 -0.809670 0.015063 7 6 0 0.198306 -0.471758 -0.058365 8 34 0 -1.049230 -1.771980 -0.096196 9 7 0 -0.073603 0.844987 -0.098859 10 6 0 0.950304 1.776845 -0.025051 11 6 0 2.233976 1.438253 0.058591 12 1 0 -1.987509 0.545545 -0.779331 13 1 0 -3.196082 1.158049 1.134489 14 1 0 -1.704826 0.648451 1.885547 15 1 0 1.685560 -1.787294 0.034266 16 1 0 0.631181 2.792085 -0.047347 17 1 0 3.015659 2.169997 0.109843 18 1 0 -1.999329 2.364475 1.611181 19 1 0 -2.398638 2.778529 -0.966640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9357108 0.7274478 0.4371095 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 918.7013005733 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.53D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999238 0.000432 -0.002994 -0.038920 Ang= 4.47 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.07691543 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006049707 -0.006466950 0.000008439 2 6 -0.003480654 0.000519661 0.000674026 3 8 -0.021858249 0.016398341 -0.004086477 4 8 -0.002979814 0.002793266 -0.001600209 5 6 0.000591309 -0.002072482 0.001463400 6 7 -0.003418367 -0.001262577 0.000091951 7 6 0.000551104 -0.000710455 -0.002078830 8 34 0.008490558 0.007560747 -0.000266178 9 7 -0.001605616 -0.008783140 0.001409029 10 6 0.001502700 0.001885950 -0.000173227 11 6 -0.000146110 -0.001591979 0.000354562 12 1 -0.001757033 0.002302768 -0.000111792 13 1 0.000151317 -0.001671506 -0.000040411 14 1 0.001932227 0.001147491 -0.000089161 15 1 0.000279317 0.002653668 -0.000725639 16 1 0.000924093 -0.004091541 0.000897058 17 1 0.001258117 -0.000275074 0.000307262 18 1 -0.000820774 0.000773215 0.000290553 19 1 0.014336168 -0.009109402 0.003675645 ------------------------------------------------------------------- Cartesian Forces: Max 0.021858249 RMS 0.005071599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017342911 RMS 0.003807733 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.85D-03 DEPred=-4.34D-03 R= 4.27D-01 Trust test= 4.27D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00516 0.01444 0.01456 0.01680 Eigenvalues --- 0.01845 0.01930 0.02018 0.02037 0.02199 Eigenvalues --- 0.02359 0.02581 0.05079 0.05513 0.05615 Eigenvalues --- 0.05743 0.08310 0.15040 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16164 0.18197 Eigenvalues --- 0.19231 0.20336 0.21971 0.23231 0.24481 Eigenvalues --- 0.24950 0.25070 0.28287 0.29976 0.34271 Eigenvalues --- 0.34797 0.34849 0.34858 0.34953 0.35199 Eigenvalues --- 0.37838 0.40986 0.42586 0.42802 0.43963 Eigenvalues --- 0.46717 0.48482 0.50693 0.56194 0.58898 Eigenvalues --- 0.86064 RFO step: Lambda=-3.16886266D-03 EMin= 4.12993297D-03 Quartic linear search produced a step of -0.33528. Iteration 1 RMS(Cart)= 0.07806110 RMS(Int)= 0.00511282 Iteration 2 RMS(Cart)= 0.00536705 RMS(Int)= 0.00013795 Iteration 3 RMS(Cart)= 0.00002603 RMS(Int)= 0.00013622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88669 0.00040 0.00064 -0.00022 0.00042 2.88711 R2 2.64858 -0.00516 0.00436 -0.01497 -0.01061 2.63797 R3 2.79657 -0.00632 -0.00449 -0.00481 -0.00930 2.78727 R4 2.03174 -0.00065 0.00115 -0.00295 -0.00180 2.02994 R5 2.04805 0.00037 0.00079 -0.00053 0.00026 2.04831 R6 2.04112 0.00062 0.00265 -0.00312 -0.00047 2.04065 R7 2.05002 0.00008 0.00056 -0.00071 -0.00015 2.04987 R8 1.76328 0.01734 0.02449 -0.01024 0.01425 1.77753 R9 2.24903 0.00437 0.00977 -0.01180 -0.00203 2.24700 R10 2.63035 0.00261 -0.00589 0.01337 0.00748 2.63783 R11 2.74449 0.00083 -0.00384 0.00724 0.00337 2.74786 R12 2.53557 0.00557 0.00605 -0.00093 0.00515 2.54072 R13 1.88265 0.00275 0.00628 -0.00562 0.00066 1.88331 R14 3.40589 0.01092 0.03142 -0.01065 0.02077 3.42666 R15 2.54194 0.00910 0.00356 0.00661 0.01020 2.55214 R16 2.61998 -0.00236 -0.00591 0.00637 0.00047 2.62044 R17 2.51373 -0.00186 0.00069 -0.00358 -0.00292 2.51081 R18 2.01152 0.00408 0.00569 -0.00143 0.00426 2.01578 R19 2.02572 -0.00105 -0.00666 0.00873 0.00207 2.02779 A1 1.94951 0.00374 -0.00265 0.00915 0.00592 1.95543 A2 1.95596 0.00282 0.00436 -0.01063 -0.00621 1.94975 A3 1.92667 -0.00108 0.00742 0.00410 0.01147 1.93814 A4 1.87729 -0.00945 -0.01693 -0.02566 -0.04263 1.83466 A5 1.90298 0.00237 -0.00165 0.02960 0.02762 1.93060 A6 1.84763 0.00132 0.00879 -0.00689 0.00236 1.85000 A7 1.92464 -0.00087 0.00306 -0.01074 -0.00765 1.91700 A8 1.94123 0.00061 0.00756 -0.00941 -0.00184 1.93939 A9 1.91581 0.00037 -0.00454 0.01029 0.00573 1.92154 A10 1.87729 -0.00009 -0.00057 -0.00162 -0.00212 1.87517 A11 1.90148 0.00000 -0.00163 0.00157 -0.00006 1.90143 A12 1.90254 -0.00003 -0.00413 0.01004 0.00587 1.90841 A13 1.90942 -0.00193 -0.00993 0.00820 -0.00174 1.90768 A14 2.10417 -0.00036 -0.00062 0.00034 -0.00029 2.10389 A15 2.21344 0.00011 -0.00518 0.00913 0.00395 2.21738 A16 1.96554 0.00025 0.00581 -0.00944 -0.00363 1.96191 A17 2.23661 0.00145 -0.00452 0.01334 0.00889 2.24550 A18 2.02767 -0.00092 0.00334 -0.00914 -0.00584 2.02183 A19 2.01889 -0.00054 0.00119 -0.00424 -0.00310 2.01579 A20 2.08090 -0.00209 0.00117 -0.00827 -0.00734 2.07356 A21 2.03028 -0.00577 -0.00333 -0.00791 -0.01132 2.01896 A22 2.17200 0.00785 0.00215 0.01618 0.01806 2.19007 A23 2.07415 0.01152 0.00340 0.02448 0.02787 2.10202 A24 2.10588 -0.01368 -0.00923 -0.02087 -0.03010 2.07578 A25 2.10256 0.00215 0.00601 -0.00404 0.00208 2.10464 A26 2.14712 0.00170 -0.00445 0.01068 0.00624 2.15336 A27 2.00262 -0.00202 0.01060 -0.02451 -0.01393 1.98869 A28 2.13342 0.00031 -0.00614 0.01377 0.00760 2.14102 A29 2.08377 0.00021 0.00064 -0.00283 -0.00221 2.08156 A30 2.06652 0.00071 -0.00588 0.01421 0.00834 2.07486 A31 2.13288 -0.00092 0.00525 -0.01138 -0.00613 2.12675 D1 1.56268 0.00307 0.03316 -0.12432 -0.09107 1.47161 D2 -2.63933 0.00278 0.03952 -0.13937 -0.09981 -2.73914 D3 -0.53237 0.00338 0.03616 -0.12604 -0.08980 -0.62217 D4 -2.61251 -0.00447 0.01267 -0.15839 -0.14570 -2.75821 D5 -0.53134 -0.00476 0.01902 -0.17344 -0.15443 -0.68578 D6 1.57562 -0.00415 0.01566 -0.16011 -0.14443 1.43119 D7 -0.55771 -0.00173 0.03193 -0.17107 -0.13920 -0.69691 D8 1.52346 -0.00203 0.03829 -0.18612 -0.14794 1.37553 D9 -2.65276 -0.00142 0.03492 -0.17279 -0.13793 -2.79069 D10 -1.07089 -0.00120 -0.00281 -0.02753 -0.03055 -1.10144 D11 3.05906 -0.00066 0.00448 -0.00250 0.00178 3.06083 D12 1.06315 0.00152 0.00366 0.00406 0.00813 1.07128 D13 1.48905 -0.00028 -0.00430 -0.03739 -0.04194 1.44711 D14 -1.61542 -0.00040 -0.01315 -0.02412 -0.03755 -1.65297 D15 -2.64486 -0.00030 -0.01629 -0.05046 -0.06661 -2.71147 D16 0.53386 -0.00041 -0.02514 -0.03718 -0.06222 0.47164 D17 -0.61232 -0.00140 -0.02208 -0.03197 -0.05389 -0.66621 D18 2.56639 -0.00152 -0.03093 -0.01870 -0.04950 2.51689 D19 3.13915 0.00012 0.00051 0.00470 0.00517 -3.13887 D20 0.00440 0.00034 -0.00131 0.01312 0.01175 0.01615 D21 0.00567 0.00002 0.00028 0.00153 0.00171 0.00738 D22 -3.12907 0.00024 -0.00154 0.00995 0.00828 -3.12079 D23 3.13578 -0.00004 0.00240 -0.00391 -0.00157 3.13421 D24 -0.00043 -0.00001 0.00220 -0.00496 -0.00278 -0.00321 D25 -0.01454 0.00007 0.00267 -0.00055 0.00214 -0.01240 D26 3.13244 0.00009 0.00248 -0.00161 0.00093 3.13336 D27 -3.12327 0.00098 -0.00289 0.03419 0.03105 -3.09222 D28 0.01826 -0.00026 -0.00604 0.00217 -0.00386 0.01441 D29 0.01150 0.00076 -0.00108 0.02579 0.02448 0.03599 D30 -3.13015 -0.00048 -0.00422 -0.00624 -0.01042 -3.14057 D31 -3.13793 0.00049 0.00002 0.00696 0.00722 -3.13071 D32 -0.03339 0.00026 0.00876 -0.00665 0.00207 -0.03132 D33 0.00360 -0.00082 -0.00332 -0.02693 -0.03034 -0.02674 D34 3.10814 -0.00105 0.00542 -0.04055 -0.03549 3.07265 D35 3.12979 0.00026 0.00267 -0.00467 -0.00199 3.12780 D36 -0.01902 -0.00008 0.00353 -0.01403 -0.01042 -0.02944 D37 0.02592 -0.00005 -0.00631 0.00822 0.00186 0.02778 D38 -3.12289 -0.00039 -0.00544 -0.00114 -0.00657 -3.12946 D39 -0.00014 -0.00006 0.00017 -0.00408 -0.00385 -0.00398 D40 3.13586 -0.00008 0.00034 -0.00291 -0.00255 3.13331 D41 -3.13398 0.00031 -0.00080 0.00612 0.00539 -3.12859 D42 0.00201 0.00029 -0.00063 0.00730 0.00669 0.00871 Item Value Threshold Converged? Maximum Force 0.017343 0.000450 NO RMS Force 0.003808 0.000300 NO Maximum Displacement 0.343265 0.001800 NO RMS Displacement 0.078231 0.001200 NO Predicted change in Energy=-2.558154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.976157 -5.061736 2.034497 2 6 0 7.339147 -4.815774 3.498018 3 8 0 6.558368 -6.374997 1.812038 4 8 0 2.753715 -1.955063 0.491391 5 6 0 3.621763 -2.687243 0.843910 6 7 0 4.950447 -2.259477 0.853374 7 6 0 6.050436 -2.943525 1.213587 8 34 0 7.652510 -2.094344 1.195142 9 7 0 5.844155 -4.219796 1.604137 10 6 0 4.561221 -4.743634 1.654674 11 6 0 3.477867 -4.059312 1.303404 12 1 0 7.795150 -4.810472 1.386408 13 1 0 8.361973 -5.124817 3.680224 14 1 0 7.269036 -3.766943 3.745307 15 1 0 5.105879 -1.318312 0.564806 16 1 0 4.519814 -5.756029 1.988142 17 1 0 2.496668 -4.491703 1.345120 18 1 0 6.679260 -5.382610 4.146029 19 1 0 7.267433 -6.963215 2.001791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527793 0.000000 3 O 1.395954 2.425556 0.000000 4 O 5.464578 6.184631 5.979574 0.000000 5 C 4.278747 5.039233 4.812530 1.189060 0.000000 6 N 3.653931 4.385737 4.521277 2.247071 1.395877 7 C 2.453094 3.222532 3.520105 3.516674 2.469978 8 Se 3.157117 3.578772 4.461131 4.951046 4.089231 9 N 1.474958 2.485352 2.279959 3.989742 2.804584 10 C 2.465232 3.334665 2.583544 3.520857 2.401804 11 C 3.711790 4.505335 3.887234 2.368887 1.454102 12 H 1.074199 2.160292 2.039247 5.862634 4.713763 13 H 2.152413 1.083919 2.882024 7.188084 6.037883 14 H 2.165442 1.079867 3.323330 5.853119 4.783979 15 H 4.435218 5.081679 5.406975 2.437933 2.038252 16 H 2.553000 3.333533 2.137717 4.450473 3.396058 17 H 4.567932 5.309388 4.501357 2.688767 2.184749 18 H 2.156311 1.084746 2.539087 6.365089 5.245691 19 H 1.923937 2.618271 0.940628 6.909164 5.737206 6 7 8 9 10 6 N 0.000000 7 C 1.344489 0.000000 8 Se 2.728593 1.813309 0.000000 9 N 2.281493 1.350536 2.820455 0.000000 10 C 2.639056 2.377543 4.097069 1.386680 0.000000 11 C 2.368633 2.805558 4.615242 2.390714 1.328662 12 H 3.857983 2.561129 2.726588 2.050045 3.245724 13 H 5.276341 4.023125 3.982805 3.386533 4.323641 14 H 4.001448 2.927902 3.073757 2.611507 3.557658 15 H 0.996606 1.988573 2.735850 3.169206 3.635560 16 H 3.701218 3.294376 4.883704 2.064304 1.066705 17 H 3.353458 3.878585 5.687928 3.368486 2.102778 18 H 4.856371 3.865717 4.524118 2.917320 3.331851 19 H 5.367722 4.273202 4.950239 3.116119 3.517188 11 12 13 14 15 11 C 0.000000 12 H 4.382928 0.000000 13 H 5.535257 2.383630 0.000000 14 H 4.518997 2.632519 1.744296 0.000000 15 H 3.272466 4.483569 5.898937 4.559674 0.000000 16 H 2.105557 3.461789 4.245439 3.821297 4.697094 17 H 1.073059 5.308223 6.344711 5.390888 4.181781 18 H 4.481133 3.031182 1.764924 1.766010 5.640852 19 H 4.825060 2.300322 2.719350 3.640880 6.213065 16 17 18 19 16 H 0.000000 17 H 2.470854 0.000000 18 H 3.075569 5.112033 0.000000 19 H 3.001149 5.412928 2.728007 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431695 1.375754 -0.202038 2 6 0 -2.098645 1.437372 1.171109 3 8 0 -1.301123 2.640560 -0.778152 4 8 0 3.670948 -0.546445 0.158231 5 6 0 2.589934 -0.056604 0.085229 6 7 0 1.451044 -0.859805 0.006047 7 6 0 0.163186 -0.484387 -0.084150 8 34 0 -1.121326 -1.764234 -0.094662 9 7 0 -0.057105 0.847636 -0.117806 10 6 0 0.999904 1.740235 -0.023572 11 6 0 2.269933 1.361790 0.072081 12 1 0 -1.963439 0.713595 -0.859834 13 1 0 -3.176430 1.447362 1.056395 14 1 0 -1.844529 0.572867 1.766229 15 1 0 1.610550 -1.843278 0.029766 16 1 0 0.704816 2.764977 -0.049756 17 1 0 3.069834 2.074175 0.136264 18 1 0 -1.791859 2.336632 1.694451 19 1 0 -2.155739 3.004931 -0.925279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9184107 0.7338257 0.4336844 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 916.7881747116 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.53D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999769 -0.003263 0.003109 0.021016 Ang= -2.46 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.07921266 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001247334 0.000744979 0.003001795 2 6 -0.001003447 -0.000400510 -0.001124114 3 8 -0.002281144 0.004416999 -0.001952981 4 8 -0.003737027 0.003834801 -0.001629773 5 6 0.003686104 -0.005230852 0.001865208 6 7 -0.002295155 -0.001656371 -0.001156525 7 6 -0.002214645 -0.000988886 0.003624479 8 34 0.003894267 -0.000512054 -0.001015338 9 7 -0.003787476 0.000903013 -0.001101431 10 6 0.001176953 0.000213982 0.000066803 11 6 -0.001662945 0.000605068 -0.000169241 12 1 0.001526293 0.001368447 -0.000935385 13 1 0.000351994 -0.001975516 0.000717194 14 1 0.001380164 0.000652115 -0.000813060 15 1 0.000307248 0.002352177 -0.000668477 16 1 -0.001519276 -0.000313094 0.000141632 17 1 0.001688580 0.000872063 -0.000009802 18 1 -0.000817627 0.000489153 -0.000435819 19 1 0.006554473 -0.005375515 0.001594835 ------------------------------------------------------------------- Cartesian Forces: Max 0.006554473 RMS 0.002231557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008624187 RMS 0.001723108 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.30D-03 DEPred=-2.56D-03 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 8.4853D-01 1.2783D+00 Trust test= 8.98D-01 RLast= 4.26D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00589 0.01447 0.01456 0.01679 Eigenvalues --- 0.01847 0.01931 0.02035 0.02168 0.02198 Eigenvalues --- 0.02368 0.02585 0.05001 0.05601 0.05768 Eigenvalues --- 0.06177 0.08365 0.15393 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16137 0.17702 Eigenvalues --- 0.18989 0.20147 0.22214 0.23370 0.24527 Eigenvalues --- 0.24936 0.25028 0.29775 0.31536 0.34682 Eigenvalues --- 0.34768 0.34847 0.34856 0.34925 0.37092 Eigenvalues --- 0.39058 0.41186 0.42735 0.42966 0.43432 Eigenvalues --- 0.45853 0.48036 0.50829 0.56479 0.57079 Eigenvalues --- 0.85282 RFO step: Lambda=-2.43641544D-03 EMin= 3.13557979D-03 Quartic linear search produced a step of -0.00918. Iteration 1 RMS(Cart)= 0.07392718 RMS(Int)= 0.00344789 Iteration 2 RMS(Cart)= 0.00411498 RMS(Int)= 0.00008504 Iteration 3 RMS(Cart)= 0.00001926 RMS(Int)= 0.00008389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88711 -0.00181 -0.00000 -0.00449 -0.00450 2.88261 R2 2.63797 -0.00032 0.00010 -0.00373 -0.00363 2.63434 R3 2.78727 0.00349 0.00009 0.00173 0.00181 2.78908 R4 2.02994 0.00205 0.00002 0.00372 0.00374 2.03368 R5 2.04831 0.00102 -0.00000 0.00257 0.00256 2.05087 R6 2.04065 0.00036 0.00000 0.00134 0.00135 2.04200 R7 2.04987 -0.00002 0.00000 -0.00029 -0.00029 2.04959 R8 1.77753 0.00862 -0.00013 0.02782 0.02769 1.80521 R9 2.24700 0.00557 0.00002 0.00663 0.00665 2.25365 R10 2.63783 -0.00032 -0.00007 -0.00003 -0.00010 2.63773 R11 2.74786 -0.00085 -0.00003 -0.00232 -0.00240 2.74545 R12 2.54072 0.00170 -0.00005 0.00435 0.00435 2.54507 R13 1.88331 0.00246 -0.00001 0.00580 0.00580 1.88911 R14 3.42666 0.00321 -0.00019 0.02693 0.02674 3.45339 R15 2.55214 -0.00155 -0.00009 0.00106 0.00101 2.55315 R16 2.62044 0.00062 -0.00000 -0.00103 -0.00103 2.61941 R17 2.51081 0.00081 0.00003 -0.00008 -0.00009 2.51071 R18 2.01578 0.00040 -0.00004 0.00346 0.00342 2.01920 R19 2.02779 -0.00190 -0.00002 -0.00297 -0.00299 2.02479 A1 1.95543 -0.00133 -0.00005 0.00261 0.00255 1.95798 A2 1.94975 -0.00062 0.00006 -0.00051 -0.00045 1.94930 A3 1.93814 0.00054 -0.00011 0.00531 0.00520 1.94335 A4 1.83466 0.00277 0.00039 -0.00898 -0.00859 1.82608 A5 1.93060 -0.00091 -0.00025 -0.00015 -0.00042 1.93017 A6 1.85000 -0.00031 -0.00002 0.00086 0.00083 1.85083 A7 1.91700 0.00034 0.00007 -0.00249 -0.00242 1.91457 A8 1.93939 -0.00051 0.00002 0.00102 0.00104 1.94043 A9 1.92154 -0.00077 -0.00005 -0.00336 -0.00342 1.91811 A10 1.87517 0.00026 0.00002 0.00108 0.00110 1.87627 A11 1.90143 -0.00005 0.00000 -0.00219 -0.00220 1.89922 A12 1.90841 0.00076 -0.00005 0.00602 0.00597 1.91438 A13 1.90768 -0.00002 0.00002 -0.00781 -0.00780 1.89988 A14 2.10389 -0.00066 0.00000 -0.00305 -0.00305 2.10084 A15 2.21738 0.00049 -0.00004 0.00116 0.00113 2.21852 A16 1.96191 0.00017 0.00003 0.00191 0.00192 1.96383 A17 2.24550 -0.00077 -0.00008 -0.00116 -0.00116 2.24433 A18 2.02183 0.00032 0.00005 0.00078 0.00079 2.02262 A19 2.01579 0.00045 0.00003 0.00033 0.00031 2.01610 A20 2.07356 0.00287 0.00007 0.00627 0.00585 2.07941 A21 2.01896 0.00056 0.00010 -0.00309 -0.00326 2.01570 A22 2.19007 -0.00337 -0.00017 -0.00147 -0.00212 2.18795 A23 2.10202 -0.00508 -0.00026 -0.00337 -0.00367 2.09834 A24 2.07578 0.00488 0.00028 0.00031 0.00054 2.07632 A25 2.10464 0.00019 -0.00002 0.00313 0.00320 2.10784 A26 2.15336 -0.00081 -0.00006 -0.00145 -0.00151 2.15185 A27 1.98869 0.00191 0.00013 0.00575 0.00588 1.99457 A28 2.14102 -0.00110 -0.00007 -0.00427 -0.00434 2.13668 A29 2.08156 0.00065 0.00002 0.00035 0.00030 2.08186 A30 2.07486 -0.00041 -0.00008 0.00098 0.00093 2.07580 A31 2.12675 -0.00023 0.00006 -0.00135 -0.00127 2.12548 D1 1.47161 -0.00245 0.00084 -0.15718 -0.15633 1.31528 D2 -2.73914 -0.00222 0.00092 -0.15679 -0.15587 -2.89501 D3 -0.62217 -0.00212 0.00082 -0.15080 -0.14997 -0.77214 D4 -2.75821 -0.00023 0.00134 -0.16715 -0.16581 -2.92403 D5 -0.68578 -0.00000 0.00142 -0.16676 -0.16535 -0.85113 D6 1.43119 0.00010 0.00133 -0.16077 -0.15945 1.27174 D7 -0.69691 -0.00067 0.00128 -0.16291 -0.16163 -0.85854 D8 1.37553 -0.00045 0.00136 -0.16252 -0.16117 1.21436 D9 -2.79069 -0.00034 0.00127 -0.15653 -0.15527 -2.94596 D10 -1.10144 0.00032 0.00028 -0.01219 -0.01191 -1.11335 D11 3.06083 0.00005 -0.00002 -0.00730 -0.00730 3.05353 D12 1.07128 -0.00063 -0.00007 -0.00345 -0.00354 1.06774 D13 1.44711 0.00102 0.00038 0.08591 0.08628 1.53338 D14 -1.65297 0.00098 0.00034 0.08390 0.08425 -1.56873 D15 -2.71147 0.00082 0.00061 0.08309 0.08369 -2.62777 D16 0.47164 0.00078 0.00057 0.08108 0.08166 0.55330 D17 -0.66621 0.00092 0.00049 0.07917 0.07965 -0.58656 D18 2.51689 0.00088 0.00045 0.07715 0.07762 2.59451 D19 -3.13887 -0.00028 -0.00005 -0.00774 -0.00780 3.13652 D20 0.01615 -0.00021 -0.00011 -0.00289 -0.00303 0.01312 D21 0.00738 -0.00028 -0.00002 -0.01094 -0.01100 -0.00362 D22 -3.12079 -0.00021 -0.00008 -0.00609 -0.00623 -3.12702 D23 3.13421 -0.00019 0.00001 -0.00846 -0.00848 3.12573 D24 -0.00321 -0.00005 0.00003 -0.00297 -0.00296 -0.00617 D25 -0.01240 -0.00019 -0.00002 -0.00503 -0.00504 -0.01744 D26 3.13336 -0.00005 -0.00001 0.00047 0.00049 3.13385 D27 -3.09222 -0.00103 -0.00028 -0.02887 -0.02928 -3.12150 D28 0.01441 0.00064 0.00004 0.02154 0.02157 0.03597 D29 0.03599 -0.00110 -0.00022 -0.03370 -0.03403 0.00196 D30 -3.14057 0.00057 0.00010 0.01671 0.01681 -3.12375 D31 -3.13071 -0.00066 -0.00007 -0.01809 -0.01813 3.13435 D32 -0.03132 -0.00052 -0.00002 -0.01612 -0.01613 -0.04745 D33 -0.02674 0.00128 0.00028 0.03633 0.03651 0.00977 D34 3.07265 0.00143 0.00033 0.03830 0.03851 3.11116 D35 3.12780 -0.00001 0.00002 0.00386 0.00385 3.13165 D36 -0.02944 0.00014 0.00010 0.00575 0.00584 -0.02360 D37 0.02778 0.00008 -0.00002 0.00201 0.00198 0.02976 D38 -3.12946 0.00024 0.00006 0.00390 0.00397 -3.12549 D39 -0.00398 0.00029 0.00004 0.00911 0.00917 0.00519 D40 3.13331 0.00014 0.00002 0.00345 0.00349 3.13680 D41 -3.12859 0.00010 -0.00005 0.00697 0.00693 -3.12166 D42 0.00871 -0.00006 -0.00006 0.00131 0.00125 0.00996 Item Value Threshold Converged? Maximum Force 0.008624 0.000450 NO RMS Force 0.001723 0.000300 NO Maximum Displacement 0.316006 0.001800 NO RMS Displacement 0.074007 0.001200 NO Predicted change in Energy=-1.556990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.993970 -5.032655 2.040303 2 6 0 7.302235 -4.849456 3.522969 3 8 0 6.612040 -6.339195 1.739614 4 8 0 2.737957 -1.976837 0.480907 5 6 0 3.614292 -2.698830 0.845607 6 7 0 4.940818 -2.264997 0.824577 7 6 0 6.048979 -2.932388 1.199303 8 34 0 7.670425 -2.096375 1.091624 9 7 0 5.850268 -4.202659 1.614414 10 6 0 4.571263 -4.731203 1.692840 11 6 0 3.480944 -4.057211 1.343341 12 1 0 7.825253 -4.730716 1.427148 13 1 0 8.265947 -5.292040 3.753623 14 1 0 7.354634 -3.802268 3.784323 15 1 0 5.089324 -1.330421 0.502306 16 1 0 4.533016 -5.738260 2.047946 17 1 0 2.503618 -4.491349 1.409798 18 1 0 6.540796 -5.337723 4.121427 19 1 0 7.345222 -6.924418 1.919931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525414 0.000000 3 O 1.394034 2.424056 0.000000 4 O 5.466571 6.191826 5.968503 0.000000 5 C 4.277414 5.039284 4.799792 1.192578 0.000000 6 N 3.654224 4.420072 4.497706 2.248053 1.395824 7 C 2.451818 3.262702 3.495040 3.520233 2.471306 8 Se 3.159007 3.691403 4.420588 4.971570 4.108004 9 N 1.475917 2.483775 2.271730 3.990689 2.802170 10 C 2.465992 3.289615 2.598576 3.523680 2.400862 11 C 3.711954 4.469977 3.894643 2.371451 1.452832 12 H 1.076178 2.163357 2.038805 5.861724 4.711576 13 H 2.149574 1.085276 2.808589 7.229102 6.067882 14 H 2.164610 1.080580 3.341898 5.963091 4.883009 15 H 4.438429 5.138578 5.379350 2.438696 2.041107 16 H 2.560124 3.261018 2.185985 4.452657 3.395263 17 H 4.566598 5.255517 4.516906 2.690823 2.182896 18 H 2.151629 1.084594 2.584774 6.245840 5.124371 19 H 1.927857 2.622413 0.955278 6.912035 5.738432 6 7 8 9 10 6 N 0.000000 7 C 1.346793 0.000000 8 Se 2.747817 1.827457 0.000000 9 N 2.281551 1.351070 2.832440 0.000000 10 C 2.640573 2.379697 4.112005 1.386133 0.000000 11 C 2.369047 2.807273 4.632494 2.389212 1.328612 12 H 3.842243 2.537922 2.660132 2.052920 3.264820 13 H 5.366449 4.124009 4.201567 3.405653 4.267558 14 H 4.117014 3.023864 3.203190 2.670568 3.603384 15 H 0.999672 1.993249 2.756095 3.172628 3.640203 16 H 3.704928 3.300191 4.901145 2.069100 1.068517 17 H 3.352473 3.878693 5.703774 3.365305 2.100666 18 H 4.782341 3.816586 4.578439 2.837307 3.185115 19 H 5.356413 4.258621 4.909363 3.120288 3.543531 11 12 13 14 15 11 C 0.000000 12 H 4.397006 0.000000 13 H 5.498229 2.433470 0.000000 14 H 4.585724 2.576776 1.746670 0.000000 15 H 3.275609 4.461239 6.029628 4.691832 0.000000 16 H 2.104579 3.498480 4.128343 3.837264 4.703991 17 H 1.071475 5.327045 6.272085 5.444773 4.183406 18 H 4.326681 3.045886 1.764515 1.770196 5.591357 19 H 4.846233 2.299041 2.621987 3.636464 6.196090 16 17 18 19 16 H 0.000000 17 H 2.465862 0.000000 18 H 2.913920 4.936404 0.000000 19 H 3.054809 5.442535 2.830421 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430268 1.371195 -0.180198 2 6 0 -2.043511 1.564586 1.203066 3 8 0 -1.305123 2.574193 -0.873355 4 8 0 3.675923 -0.554739 0.137585 5 6 0 2.591860 -0.061214 0.078568 6 7 0 1.452747 -0.865515 0.016548 7 6 0 0.161217 -0.489240 -0.048411 8 34 0 -1.138762 -1.772999 -0.088603 9 7 0 -0.054329 0.843608 -0.097889 10 6 0 1.003588 1.736251 -0.024648 11 6 0 2.273667 1.356263 0.063209 12 1 0 -1.988603 0.656724 -0.759810 13 1 0 -3.110629 1.738487 1.109046 14 1 0 -1.910411 0.684414 1.815630 15 1 0 1.613332 -1.851991 0.037098 16 1 0 0.714166 2.764284 -0.057959 17 1 0 3.073300 2.067632 0.114192 18 1 0 -1.591126 2.421110 1.690981 19 1 0 -2.176786 2.931987 -1.030653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9103431 0.7287330 0.4325489 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 914.2232372798 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999964 0.007499 -0.002282 0.003398 Ang= 0.98 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.08055761 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002483321 0.001495534 0.000551871 2 6 -0.000318017 -0.000870339 -0.002416526 3 8 0.010466744 -0.008236234 0.002787130 4 8 0.000792700 -0.000671565 0.000472970 5 6 -0.000373182 0.000286561 -0.000345288 6 7 0.001678373 0.000909343 0.001293130 7 6 0.000159670 -0.001239054 -0.003981149 8 34 -0.003343978 -0.001338780 0.001731184 9 7 0.000303084 0.004211086 0.001148779 10 6 0.001133602 -0.000322471 0.000827841 11 6 -0.001002055 0.000236570 -0.000166575 12 1 0.000067345 0.000730341 0.000800717 13 1 -0.000360659 -0.001613910 0.000395627 14 1 0.000455564 0.000913023 -0.001431965 15 1 -0.000269572 -0.000408604 0.000255723 16 1 -0.000472322 0.000533436 -0.000178895 17 1 0.000503720 0.000493692 -0.000138617 18 1 -0.000259476 0.000694930 0.000367602 19 1 -0.006678219 0.004196444 -0.001973559 ------------------------------------------------------------------- Cartesian Forces: Max 0.010466744 RMS 0.002437009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008068932 RMS 0.001405532 Search for a local minimum. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.34D-03 DEPred=-1.56D-03 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 1.4270D+00 1.5796D+00 Trust test= 8.64D-01 RLast= 5.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00652 0.01451 0.01455 0.01681 Eigenvalues --- 0.01847 0.01930 0.02038 0.02191 0.02352 Eigenvalues --- 0.02582 0.03003 0.04986 0.05602 0.05805 Eigenvalues --- 0.06100 0.08546 0.15499 0.15870 0.15999 Eigenvalues --- 0.16000 0.16000 0.16059 0.16370 0.18085 Eigenvalues --- 0.18882 0.20978 0.22092 0.23360 0.24765 Eigenvalues --- 0.24957 0.25051 0.29730 0.31363 0.34509 Eigenvalues --- 0.34756 0.34836 0.34863 0.34925 0.37232 Eigenvalues --- 0.39734 0.40864 0.42662 0.42843 0.44715 Eigenvalues --- 0.46999 0.48725 0.52065 0.56365 0.59085 Eigenvalues --- 0.85669 RFO step: Lambda=-1.69803460D-03 EMin= 2.07687086D-03 Quartic linear search produced a step of 0.10331. Iteration 1 RMS(Cart)= 0.06239136 RMS(Int)= 0.00482057 Iteration 2 RMS(Cart)= 0.00500181 RMS(Int)= 0.00009268 Iteration 3 RMS(Cart)= 0.00002450 RMS(Int)= 0.00009045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88261 -0.00320 -0.00046 -0.01182 -0.01228 2.87033 R2 2.63434 0.00257 -0.00037 0.00197 0.00159 2.63593 R3 2.78908 0.00194 0.00019 0.00467 0.00486 2.79394 R4 2.03368 -0.00020 0.00039 0.00069 0.00107 2.03476 R5 2.05087 0.00042 0.00026 0.00223 0.00250 2.05337 R6 2.04200 0.00056 0.00014 0.00187 0.00201 2.04401 R7 2.04959 0.00007 -0.00003 -0.00002 -0.00005 2.04954 R8 1.80521 -0.00807 0.00286 -0.00596 -0.00310 1.80211 R9 2.25365 -0.00113 0.00069 0.00037 0.00105 2.25470 R10 2.63773 -0.00055 -0.00001 0.00032 0.00031 2.63803 R11 2.74545 -0.00043 -0.00025 -0.00128 -0.00159 2.74387 R12 2.54507 -0.00181 0.00045 -0.00167 -0.00117 2.54389 R13 1.88911 -0.00050 0.00060 0.00104 0.00163 1.89074 R14 3.45339 -0.00368 0.00276 -0.00476 -0.00200 3.45139 R15 2.55315 -0.00190 0.00010 -0.00188 -0.00172 2.55143 R16 2.61941 -0.00019 -0.00011 -0.00039 -0.00049 2.61892 R17 2.51071 0.00075 -0.00001 0.00070 0.00064 2.51135 R18 2.01920 -0.00055 0.00035 0.00040 0.00076 2.01996 R19 2.02479 -0.00067 -0.00031 -0.00177 -0.00208 2.02271 A1 1.95798 -0.00132 0.00026 -0.00159 -0.00131 1.95666 A2 1.94930 -0.00241 -0.00005 -0.00774 -0.00781 1.94149 A3 1.94335 0.00022 0.00054 -0.00888 -0.00837 1.93497 A4 1.82608 0.00415 -0.00089 0.02089 0.02000 1.84607 A5 1.93017 -0.00054 -0.00004 -0.00252 -0.00264 1.92753 A6 1.85083 0.00016 0.00009 0.00163 0.00164 1.85247 A7 1.91457 0.00024 -0.00025 0.00000 -0.00025 1.91432 A8 1.94043 -0.00222 0.00011 -0.01310 -0.01300 1.92743 A9 1.91811 0.00087 -0.00035 0.00386 0.00351 1.92163 A10 1.87627 0.00104 0.00011 0.00709 0.00720 1.88346 A11 1.89922 -0.00048 -0.00023 -0.00324 -0.00347 1.89575 A12 1.91438 0.00058 0.00062 0.00557 0.00620 1.92058 A13 1.89988 0.00177 -0.00081 0.00697 0.00617 1.90605 A14 2.10084 0.00009 -0.00031 -0.00121 -0.00154 2.09930 A15 2.21852 -0.00001 0.00012 0.00113 0.00123 2.21974 A16 1.96383 -0.00008 0.00020 0.00006 0.00024 1.96407 A17 2.24433 -0.00050 -0.00012 -0.00139 -0.00140 2.24293 A18 2.02262 0.00007 0.00008 -0.00056 -0.00054 2.02208 A19 2.01610 0.00043 0.00003 0.00190 0.00188 2.01798 A20 2.07941 -0.00046 0.00060 0.00008 0.00014 2.07955 A21 2.01570 0.00163 -0.00034 0.00268 0.00206 2.01777 A22 2.18795 -0.00114 -0.00022 -0.00191 -0.00267 2.18528 A23 2.09834 -0.00064 -0.00038 0.00020 -0.00027 2.09807 A24 2.07632 0.00126 0.00006 0.00017 0.00014 2.07646 A25 2.10784 -0.00063 0.00033 -0.00083 -0.00040 2.10744 A26 2.15185 -0.00040 -0.00016 -0.00057 -0.00071 2.15114 A27 1.99457 0.00069 0.00061 0.00382 0.00442 1.99899 A28 2.13668 -0.00029 -0.00045 -0.00322 -0.00368 2.13300 A29 2.08186 0.00000 0.00003 0.00065 0.00062 2.08249 A30 2.07580 -0.00027 0.00010 -0.00021 -0.00010 2.07569 A31 2.12548 0.00027 -0.00013 -0.00036 -0.00048 2.12500 D1 1.31528 -0.00209 -0.01615 -0.17503 -0.19117 1.12410 D2 -2.89501 -0.00204 -0.01610 -0.17438 -0.19046 -3.08547 D3 -0.77214 -0.00219 -0.01549 -0.17343 -0.18891 -0.96105 D4 -2.92403 0.00069 -0.01713 -0.15480 -0.17196 -3.09598 D5 -0.85113 0.00075 -0.01708 -0.15415 -0.17125 -1.02238 D6 1.27174 0.00059 -0.01647 -0.15320 -0.16970 1.10204 D7 -0.85854 -0.00056 -0.01670 -0.16372 -0.18041 -1.03895 D8 1.21436 -0.00050 -0.01665 -0.16307 -0.17970 1.03466 D9 -2.94596 -0.00065 -0.01604 -0.16212 -0.17815 -3.12411 D10 -1.11335 -0.00007 -0.00123 -0.00296 -0.00418 -1.11753 D11 3.05353 0.00095 -0.00075 -0.00597 -0.00675 3.04678 D12 1.06774 -0.00117 -0.00037 -0.01770 -0.01806 1.04968 D13 1.53338 -0.00050 0.00891 -0.01431 -0.00539 1.52799 D14 -1.56873 -0.00023 0.00870 -0.00106 0.00764 -1.56108 D15 -2.62777 -0.00082 0.00865 -0.00738 0.00123 -2.62654 D16 0.55330 -0.00054 0.00844 0.00586 0.01427 0.56757 D17 -0.58656 0.00054 0.00823 -0.00001 0.00825 -0.57831 D18 2.59451 0.00081 0.00802 0.01324 0.02129 2.61580 D19 3.13652 0.00015 -0.00081 0.00132 0.00052 3.13703 D20 0.01312 0.00015 -0.00031 0.00492 0.00462 0.01773 D21 -0.00362 0.00039 -0.00114 0.01258 0.01144 0.00782 D22 -3.12702 0.00040 -0.00064 0.01618 0.01554 -3.11148 D23 3.12573 0.00039 -0.00088 0.01368 0.01280 3.13853 D24 -0.00617 0.00012 -0.00031 0.00566 0.00536 -0.00081 D25 -0.01744 0.00013 -0.00052 0.00150 0.00096 -0.01647 D26 3.13385 -0.00015 0.00005 -0.00652 -0.00648 3.12737 D27 -3.12150 0.00103 -0.00302 0.03523 0.03224 -3.08926 D28 0.03597 -0.00069 0.00223 -0.02061 -0.01839 0.01758 D29 0.00196 0.00102 -0.00352 0.03162 0.02813 0.03009 D30 -3.12375 -0.00069 0.00174 -0.02422 -0.02250 3.13693 D31 3.13435 0.00074 -0.00187 0.02793 0.02605 -3.12278 D32 -0.04745 0.00051 -0.00167 0.01446 0.01280 -0.03465 D33 0.00977 -0.00110 0.00377 -0.03191 -0.02810 -0.01833 D34 3.11116 -0.00134 0.00398 -0.04537 -0.04136 3.06980 D35 3.13165 -0.00038 0.00040 -0.01573 -0.01531 3.11634 D36 -0.02360 -0.00031 0.00060 -0.01358 -0.01296 -0.03656 D37 0.02976 -0.00011 0.00020 -0.00243 -0.00221 0.02756 D38 -3.12549 -0.00004 0.00041 -0.00028 0.00015 -3.12534 D39 0.00519 -0.00025 0.00095 -0.00595 -0.00500 0.00018 D40 3.13680 0.00002 0.00036 0.00231 0.00266 3.13946 D41 -3.12166 -0.00034 0.00072 -0.00833 -0.00760 -3.12925 D42 0.00996 -0.00006 0.00013 -0.00007 0.00007 0.01002 Item Value Threshold Converged? Maximum Force 0.008069 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.316408 0.001800 NO RMS Displacement 0.062378 0.001200 NO Predicted change in Energy=-1.081037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.998849 -5.035500 2.033147 2 6 0 7.290593 -4.836715 3.510467 3 8 0 6.651584 -6.354135 1.739397 4 8 0 2.728648 -1.976920 0.509483 5 6 0 3.608586 -2.705073 0.854557 6 7 0 4.934182 -2.268048 0.830344 7 6 0 6.045215 -2.941009 1.183763 8 34 0 7.658508 -2.086699 1.127411 9 7 0 5.851090 -4.211237 1.598216 10 6 0 4.573449 -4.741394 1.683116 11 6 0 3.480406 -4.066603 1.342497 12 1 0 7.835899 -4.724180 1.431641 13 1 0 8.164894 -5.417166 3.792191 14 1 0 7.501369 -3.796121 3.717083 15 1 0 5.077385 -1.325373 0.527143 16 1 0 4.533722 -5.749220 2.037083 17 1 0 2.504720 -4.500592 1.415925 18 1 0 6.447166 -5.170287 4.105152 19 1 0 7.394737 -6.922727 1.923384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518915 0.000000 3 O 1.394876 2.418178 0.000000 4 O 5.469103 6.164064 6.005175 0.000000 5 C 4.279468 5.015469 4.833056 1.193136 0.000000 6 N 3.656279 4.397020 4.524594 2.247685 1.395988 7 C 2.453113 3.249342 3.510818 3.519054 2.470062 8 Se 3.154511 3.657446 4.427125 4.969649 4.105935 9 N 1.478488 2.473883 2.291885 3.990884 2.801853 10 C 2.468113 3.275846 2.631111 3.524631 2.400849 11 C 3.714190 4.450921 3.930230 2.371882 1.451991 12 H 1.076746 2.152102 2.038153 5.872122 4.720168 13 H 2.144659 1.086597 2.716979 7.222481 6.061772 14 H 2.150401 1.081643 3.343173 6.031340 4.953605 15 H 4.441297 5.111559 5.407042 2.437497 2.041603 16 H 2.566371 3.256357 2.222584 4.452202 3.394271 17 H 4.567744 5.234947 4.553761 2.690855 2.181179 18 H 2.148424 1.084568 2.653315 6.078964 4.970029 19 H 1.931424 2.623190 0.953637 6.944963 5.767663 6 7 8 9 10 6 N 0.000000 7 C 1.346171 0.000000 8 Se 2.746469 1.826399 0.000000 9 N 2.281738 1.350161 2.828795 0.000000 10 C 2.640982 2.378410 4.107773 1.385871 0.000000 11 C 2.368663 2.805425 4.628479 2.388818 1.328951 12 H 3.848909 2.539230 2.660889 2.056775 3.272172 13 H 5.396941 4.174720 4.295287 3.409029 4.219400 14 H 4.154362 3.044555 3.106963 2.717599 3.688262 15 H 1.000537 1.994524 2.757197 3.173960 3.641349 16 H 3.706096 3.301336 4.899577 2.072065 1.068917 17 H 3.351036 3.875733 5.698390 3.363800 2.099766 18 H 4.629954 3.696723 4.454526 2.749512 3.092090 19 H 5.377276 4.268761 4.908189 3.136999 3.574298 11 12 13 14 15 11 C 0.000000 12 H 4.405755 0.000000 13 H 5.456139 2.482068 0.000000 14 H 4.677603 2.489267 1.753195 0.000000 15 H 3.275589 4.469832 6.077501 4.707017 0.000000 16 H 2.103123 3.510219 4.046735 3.929876 4.705944 17 H 1.070374 5.335888 6.206796 5.546000 4.182171 18 H 4.201434 3.045530 1.763372 1.774901 5.427873 19 H 4.880252 2.295658 2.520376 3.606160 6.216910 16 17 18 19 16 H 0.000000 17 H 2.462064 0.000000 18 H 2.876342 4.819058 0.000000 19 H 3.094422 5.480558 2.954496 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439921 1.362458 -0.178760 2 6 0 -2.032330 1.523483 1.210566 3 8 0 -1.357823 2.577706 -0.858549 4 8 0 3.680122 -0.532674 0.144831 5 6 0 2.593842 -0.044463 0.072581 6 7 0 1.460683 -0.856415 -0.001348 7 6 0 0.168697 -0.487080 -0.082236 8 34 0 -1.126296 -1.774994 -0.084062 9 7 0 -0.056920 0.843706 -0.114485 10 6 0 0.993817 1.742871 -0.024533 11 6 0 2.266184 1.370060 0.066042 12 1 0 -2.001599 0.646692 -0.754590 13 1 0 -3.062140 1.861236 1.132419 14 1 0 -2.031492 0.576657 1.733512 15 1 0 1.627846 -1.842488 0.026762 16 1 0 0.701305 2.770791 -0.044554 17 1 0 3.059467 2.085595 0.132466 18 1 0 -1.468319 2.259371 1.773282 19 1 0 -2.237462 2.916696 -1.002577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9122270 0.7290451 0.4329703 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 914.6918045295 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.54D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 -0.002017 -0.001530 -0.003461 Ang= -0.49 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.08138781 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001190055 0.000506127 -0.000651330 2 6 0.000275109 -0.000289763 -0.000026819 3 8 0.003827263 -0.004306238 0.001342634 4 8 0.001382639 -0.001766681 0.000376502 5 6 -0.000802204 0.002347871 0.000068278 6 7 0.001313033 0.000363809 -0.001290784 7 6 0.000334700 0.001731757 0.002775363 8 34 -0.002393236 -0.001041964 -0.001084578 9 7 0.001265242 -0.000579897 -0.000824034 10 6 0.000800315 -0.000415880 0.000365661 11 6 -0.000275527 -0.000317316 -0.000146794 12 1 -0.000660731 0.000710012 0.000158000 13 1 -0.000676146 -0.000323388 0.000042838 14 1 -0.000586290 -0.000177762 -0.000260466 15 1 -0.000171375 -0.001333183 0.000293121 16 1 0.000415665 0.000290833 -0.000219135 17 1 -0.000284125 0.000095412 -0.000204852 18 1 0.000242095 0.000371253 0.000758473 19 1 -0.005196483 0.004135001 -0.001472077 ------------------------------------------------------------------- Cartesian Forces: Max 0.005196483 RMS 0.001486881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006798970 RMS 0.000965680 Search for a local minimum. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -8.30D-04 DEPred=-1.08D-03 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 2.4000D+00 1.6494D+00 Trust test= 7.68D-01 RLast= 5.50D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00653 0.01452 0.01458 0.01690 Eigenvalues --- 0.01850 0.01931 0.02040 0.02190 0.02364 Eigenvalues --- 0.02580 0.03993 0.05087 0.05652 0.05824 Eigenvalues --- 0.06156 0.08519 0.15512 0.15771 0.15998 Eigenvalues --- 0.16000 0.16005 0.16077 0.16214 0.18042 Eigenvalues --- 0.18921 0.20828 0.22101 0.23362 0.24663 Eigenvalues --- 0.24938 0.25025 0.29800 0.31441 0.34734 Eigenvalues --- 0.34756 0.34845 0.34860 0.34937 0.37363 Eigenvalues --- 0.40417 0.41387 0.42278 0.42771 0.43733 Eigenvalues --- 0.46033 0.48151 0.51509 0.55049 0.56532 Eigenvalues --- 0.85467 RFO step: Lambda=-4.62063061D-04 EMin= 2.48676851D-03 Quartic linear search produced a step of -0.04239. Iteration 1 RMS(Cart)= 0.02674802 RMS(Int)= 0.00061866 Iteration 2 RMS(Cart)= 0.00067380 RMS(Int)= 0.00005276 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00005276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87033 0.00030 0.00052 -0.00241 -0.00189 2.86844 R2 2.63593 0.00053 -0.00007 0.00004 -0.00003 2.63591 R3 2.79394 -0.00161 -0.00021 -0.00306 -0.00327 2.79067 R4 2.03476 -0.00040 -0.00005 -0.00096 -0.00100 2.03375 R5 2.05337 -0.00036 -0.00011 -0.00035 -0.00046 2.05291 R6 2.04401 -0.00034 -0.00009 -0.00071 -0.00080 2.04321 R7 2.04954 0.00011 0.00000 0.00033 0.00033 2.04987 R8 1.80211 -0.00680 0.00013 -0.01802 -0.01789 1.78422 R9 2.25470 -0.00221 -0.00004 -0.00364 -0.00368 2.25102 R10 2.63803 -0.00042 -0.00001 0.00108 0.00107 2.63910 R11 2.74387 0.00012 0.00007 0.00118 0.00123 2.74510 R12 2.54389 -0.00128 0.00005 -0.00256 -0.00250 2.54140 R13 1.89074 -0.00137 -0.00007 -0.00307 -0.00314 1.88760 R14 3.45139 -0.00257 0.00008 -0.01370 -0.01362 3.43778 R15 2.55143 -0.00026 0.00007 0.00003 0.00012 2.55156 R16 2.61892 -0.00079 0.00002 -0.00062 -0.00061 2.61831 R17 2.51135 0.00025 -0.00003 0.00037 0.00033 2.51168 R18 2.01996 -0.00036 -0.00003 -0.00078 -0.00081 2.01915 R19 2.02271 0.00021 0.00009 0.00045 0.00054 2.02326 A1 1.95666 0.00020 0.00006 -0.00175 -0.00171 1.95495 A2 1.94149 0.00045 0.00033 -0.00301 -0.00269 1.93880 A3 1.93497 0.00004 0.00035 0.00111 0.00146 1.93643 A4 1.84607 -0.00109 -0.00085 -0.00353 -0.00438 1.84169 A5 1.92753 0.00052 0.00011 0.00801 0.00813 1.93566 A6 1.85247 -0.00018 -0.00007 -0.00094 -0.00099 1.85148 A7 1.91432 -0.00006 0.00001 0.00016 0.00016 1.91448 A8 1.92743 -0.00061 0.00055 -0.00868 -0.00813 1.91931 A9 1.92163 0.00120 -0.00015 0.00814 0.00799 1.92962 A10 1.88346 0.00049 -0.00031 0.00644 0.00614 1.88960 A11 1.89575 -0.00056 0.00015 -0.00412 -0.00397 1.89178 A12 1.92058 -0.00048 -0.00026 -0.00194 -0.00218 1.91839 A13 1.90605 -0.00013 -0.00026 0.00376 0.00350 1.90955 A14 2.09930 0.00045 0.00007 0.00159 0.00158 2.10088 A15 2.21974 -0.00048 -0.00005 -0.00027 -0.00039 2.21935 A16 1.96407 0.00004 -0.00001 -0.00108 -0.00114 1.96293 A17 2.24293 0.00006 0.00006 0.00097 0.00108 2.24401 A18 2.02208 -0.00001 0.00002 -0.00137 -0.00137 2.02071 A19 2.01798 -0.00004 -0.00008 0.00036 0.00026 2.01824 A20 2.07955 -0.00112 -0.00001 -0.00390 -0.00419 2.07537 A21 2.01777 0.00027 -0.00009 0.00045 0.00019 2.01795 A22 2.18528 0.00089 0.00011 0.00474 0.00457 2.18985 A23 2.09807 0.00177 0.00001 0.00915 0.00913 2.10720 A24 2.07646 -0.00174 -0.00001 -0.00790 -0.00793 2.06853 A25 2.10744 -0.00003 0.00002 -0.00102 -0.00096 2.10648 A26 2.15114 0.00000 0.00003 0.00099 0.00102 2.15216 A27 1.99899 -0.00040 -0.00019 -0.00339 -0.00359 1.99541 A28 2.13300 0.00039 0.00016 0.00232 0.00246 2.13546 A29 2.08249 -0.00035 -0.00003 -0.00060 -0.00064 2.08184 A30 2.07569 -0.00009 0.00000 -0.00008 -0.00008 2.07561 A31 2.12500 0.00045 0.00002 0.00067 0.00069 2.12569 D1 1.12410 0.00046 0.00810 -0.06224 -0.05413 1.06997 D2 -3.08547 0.00065 0.00807 -0.05953 -0.05146 -3.13693 D3 -0.96105 0.00044 0.00801 -0.06229 -0.05429 -1.01535 D4 -3.09598 -0.00048 0.00729 -0.06986 -0.06257 3.12463 D5 -1.02238 -0.00029 0.00726 -0.06716 -0.05989 -1.08227 D6 1.10204 -0.00050 0.00719 -0.06992 -0.06273 1.03931 D7 -1.03895 -0.00039 0.00765 -0.07224 -0.06459 -1.10354 D8 1.03466 -0.00020 0.00762 -0.06953 -0.06191 0.97274 D9 -3.12411 -0.00041 0.00755 -0.07230 -0.06475 3.09433 D10 -1.11753 -0.00032 0.00018 -0.01353 -0.01335 -1.13088 D11 3.04678 -0.00028 0.00029 -0.00654 -0.00626 3.04052 D12 1.04968 0.00027 0.00077 -0.00739 -0.00662 1.04306 D13 1.52799 0.00028 0.00023 0.01584 0.01608 1.54407 D14 -1.56108 0.00013 -0.00032 0.01088 0.01054 -1.55054 D15 -2.62654 0.00009 -0.00005 0.00975 0.00971 -2.61684 D16 0.56757 -0.00006 -0.00060 0.00478 0.00417 0.57174 D17 -0.57831 0.00009 -0.00035 0.01679 0.01644 -0.56187 D18 2.61580 -0.00006 -0.00090 0.01182 0.01091 2.62671 D19 3.13703 0.00003 -0.00002 0.00367 0.00366 3.14069 D20 0.01773 0.00004 -0.00020 0.00590 0.00573 0.02346 D21 0.00782 -0.00039 -0.00048 -0.01533 -0.01579 -0.00797 D22 -3.11148 -0.00038 -0.00066 -0.01310 -0.01372 -3.12521 D23 3.13853 -0.00041 -0.00054 -0.01676 -0.01728 3.12125 D24 -0.00081 -0.00018 -0.00023 -0.00981 -0.01003 -0.01083 D25 -0.01647 0.00005 -0.00004 0.00385 0.00379 -0.01268 D26 3.12737 0.00028 0.00027 0.01079 0.01105 3.13842 D27 -3.08926 -0.00067 -0.00137 -0.01773 -0.01899 -3.10825 D28 0.01758 0.00059 0.00078 0.02070 0.02147 0.03906 D29 0.03009 -0.00069 -0.00119 -0.01997 -0.02107 0.00901 D30 3.13693 0.00057 0.00095 0.01846 0.01939 -3.12687 D31 -3.12278 -0.00053 -0.00110 -0.01907 -0.02022 3.14019 D32 -0.03465 -0.00044 -0.00054 -0.01422 -0.01477 -0.04942 D33 -0.01833 0.00077 0.00119 0.02180 0.02307 0.00473 D34 3.06980 0.00087 0.00175 0.02665 0.02852 3.09832 D35 3.11634 0.00035 0.00065 0.01034 0.01099 3.12734 D36 -0.03656 0.00014 0.00055 0.00291 0.00347 -0.03309 D37 0.02756 0.00015 0.00009 0.00503 0.00515 0.03271 D38 -3.12534 -0.00006 -0.00001 -0.00239 -0.00238 -3.12772 D39 0.00018 0.00005 0.00021 0.00034 0.00053 0.00072 D40 3.13946 -0.00019 -0.00011 -0.00681 -0.00694 3.13252 D41 -3.12925 0.00028 0.00032 0.00836 0.00869 -3.12056 D42 0.01002 0.00004 -0.00000 0.00121 0.00122 0.01124 Item Value Threshold Converged? Maximum Force 0.006799 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.119307 0.001800 NO RMS Displacement 0.026735 0.001200 NO Predicted change in Energy=-2.415689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.004208 -5.027723 2.036141 2 6 0 7.285486 -4.848729 3.516986 3 8 0 6.650685 -6.340957 1.726176 4 8 0 2.725148 -1.995043 0.495917 5 6 0 3.606897 -2.709159 0.858522 6 7 0 4.931293 -2.267097 0.828192 7 6 0 6.044157 -2.926984 1.195217 8 34 0 7.646994 -2.072507 1.094002 9 7 0 5.859085 -4.198881 1.608900 10 6 0 4.584853 -4.736081 1.695511 11 6 0 3.487042 -4.069987 1.352440 12 1 0 7.842850 -4.705714 1.443496 13 1 0 8.119352 -5.480300 3.810161 14 1 0 7.551026 -3.820620 3.720756 15 1 0 5.069442 -1.330501 0.509680 16 1 0 4.555355 -5.744835 2.046530 17 1 0 2.514329 -4.511995 1.421534 18 1 0 6.419236 -5.130339 4.106035 19 1 0 7.383562 -6.911548 1.895804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517913 0.000000 3 O 1.394861 2.415929 0.000000 4 O 5.466241 6.169851 5.984175 0.000000 5 C 4.278346 5.017690 4.817408 1.191187 0.000000 6 N 3.657481 4.408703 4.512096 2.247554 1.396554 7 C 2.458039 3.259542 3.507849 3.517578 2.470029 8 Se 3.167666 3.702560 4.428537 4.958657 4.096725 9 N 1.476760 2.469356 2.286673 3.989636 2.802622 10 C 2.460561 3.259429 2.616148 3.522899 2.401117 11 C 3.708795 4.440707 3.912240 2.370549 1.452644 12 H 1.076215 2.151852 2.043326 5.868264 4.719293 13 H 2.143717 1.086355 2.690856 7.226941 6.062479 14 H 2.143371 1.081222 3.337822 6.084523 4.998389 15 H 4.443293 5.131537 5.393038 2.436703 2.039958 16 H 2.551712 3.227826 2.201907 4.451404 3.395035 17 H 4.561000 5.221900 4.532918 2.690030 2.181950 18 H 2.153412 1.084744 2.680091 6.042294 4.931298 19 H 1.926759 2.625466 0.944169 6.916106 5.744495 6 7 8 9 10 6 N 0.000000 7 C 1.344850 0.000000 8 Se 2.735608 1.819193 0.000000 9 N 2.280809 1.350225 2.825457 0.000000 10 C 2.639724 2.377539 4.102822 1.385551 0.000000 11 C 2.368778 2.805354 4.621896 2.389346 1.329123 12 H 3.847417 2.541815 2.663511 2.054158 3.267871 13 H 5.420381 4.202832 4.383343 3.405348 4.185486 14 H 4.200400 3.073694 3.156731 2.732341 3.706463 15 H 0.998874 1.992182 2.745137 3.171660 3.638543 16 H 3.704097 3.298719 4.894031 2.069107 1.068489 17 H 3.351617 3.875972 5.692331 3.364600 2.100559 18 H 4.599606 3.669921 4.464310 2.723429 3.054672 19 H 5.359509 4.261640 4.912088 3.124885 3.550429 11 12 13 14 15 11 C 0.000000 12 H 4.402898 0.000000 13 H 5.430256 2.505501 0.000000 14 H 4.710316 2.460583 1.756566 0.000000 15 H 3.273991 4.467200 6.116859 4.761299 0.000000 16 H 2.104322 3.500150 3.985279 3.934423 4.702397 17 H 1.070661 5.332086 6.169233 5.579672 4.181147 18 H 4.159855 3.048949 1.760798 1.773344 5.403192 19 H 4.853100 2.298093 2.500924 3.593373 6.198756 16 17 18 19 16 H 0.000000 17 H 2.465015 0.000000 18 H 2.844858 4.778827 0.000000 19 H 3.063118 5.449056 2.997958 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456763 1.352590 -0.177584 2 6 0 -2.043920 1.545115 1.208865 3 8 0 -1.370264 2.554470 -0.880179 4 8 0 3.678874 -0.493797 0.132054 5 6 0 2.587545 -0.019453 0.077994 6 7 0 1.462089 -0.843452 0.009155 7 6 0 0.166339 -0.489354 -0.056168 8 34 0 -1.101458 -1.793711 -0.084562 9 7 0 -0.074445 0.838423 -0.102420 10 6 0 0.966723 1.749172 -0.023315 11 6 0 2.243944 1.391900 0.064042 12 1 0 -2.016856 0.621623 -0.734560 13 1 0 -3.052924 1.939412 1.127572 14 1 0 -2.091467 0.596098 1.724759 15 1 0 1.641092 -1.825931 0.030138 16 1 0 0.660144 2.772196 -0.056509 17 1 0 3.030182 2.116795 0.115744 18 1 0 -1.447163 2.247292 1.781140 19 1 0 -2.239024 2.888693 -1.038313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9061639 0.7331717 0.4333787 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 915.1297595326 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999987 0.002095 0.000251 -0.004637 Ang= 0.58 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.08144803 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000609685 0.000586753 0.000461573 2 6 0.000968517 -0.000134827 0.000099231 3 8 -0.003102686 0.001790075 -0.001292938 4 8 -0.001124743 0.000974888 0.000346560 5 6 0.002027005 -0.001454162 -0.001267528 6 7 -0.001660196 0.000357312 0.001239127 7 6 0.000202910 -0.001500608 -0.002479397 8 34 0.001035860 0.000062800 0.000958368 9 7 -0.000335130 0.000321624 0.000556339 10 6 -0.000009233 -0.000091279 -0.000259779 11 6 -0.000216871 -0.000034678 0.000632548 12 1 0.000100059 -0.000191336 -0.000199631 13 1 -0.000086970 0.000274190 0.000101068 14 1 -0.000343377 0.000361279 0.000492571 15 1 0.000137164 0.000229193 0.000041366 16 1 -0.000297803 0.000269185 -0.000015316 17 1 -0.000083683 0.000214884 0.000008791 18 1 0.000148025 0.000173985 0.000064583 19 1 0.003250836 -0.002209279 0.000512465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003250836 RMS 0.001019064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003950545 RMS 0.000650708 Search for a local minimum. Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -6.02D-05 DEPred=-2.42D-04 R= 2.49D-01 Trust test= 2.49D-01 RLast= 1.98D-01 DXMaxT set to 1.65D+00 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00303 0.00656 0.01441 0.01455 0.01720 Eigenvalues --- 0.01870 0.01931 0.02042 0.02191 0.02385 Eigenvalues --- 0.02581 0.04718 0.05226 0.05629 0.05811 Eigenvalues --- 0.06510 0.08446 0.15477 0.15778 0.15878 Eigenvalues --- 0.15999 0.16001 0.16016 0.16223 0.18062 Eigenvalues --- 0.18988 0.20740 0.22116 0.23424 0.24806 Eigenvalues --- 0.24894 0.25079 0.29714 0.31880 0.34653 Eigenvalues --- 0.34759 0.34831 0.34863 0.34976 0.37458 Eigenvalues --- 0.40839 0.41903 0.42679 0.43007 0.45318 Eigenvalues --- 0.46679 0.48631 0.52238 0.55615 0.56495 Eigenvalues --- 0.85846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.87217109D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49595 0.50405 Iteration 1 RMS(Cart)= 0.01357201 RMS(Int)= 0.00019411 Iteration 2 RMS(Cart)= 0.00020317 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86844 0.00095 0.00095 0.00220 0.00316 2.87160 R2 2.63591 0.00053 0.00001 0.00128 0.00129 2.63720 R3 2.79067 -0.00004 0.00165 -0.00261 -0.00096 2.78971 R4 2.03375 0.00013 0.00051 -0.00039 0.00011 2.03387 R5 2.05291 -0.00020 0.00023 -0.00087 -0.00064 2.05228 R6 2.04321 0.00035 0.00040 0.00006 0.00046 2.04368 R7 2.04987 -0.00013 -0.00017 0.00003 -0.00014 2.04973 R8 1.78422 0.00395 0.00902 -0.00363 0.00539 1.78961 R9 2.25102 0.00131 0.00186 -0.00063 0.00123 2.25225 R10 2.63910 -0.00057 -0.00054 -0.00085 -0.00139 2.63771 R11 2.74510 -0.00001 -0.00062 0.00044 -0.00017 2.74493 R12 2.54140 0.00062 0.00126 -0.00046 0.00080 2.54219 R13 1.88760 0.00022 0.00158 -0.00139 0.00020 1.88779 R14 3.43778 0.00089 0.00686 -0.00439 0.00247 3.44025 R15 2.55156 -0.00080 -0.00006 -0.00081 -0.00089 2.55067 R16 2.61831 0.00029 0.00031 -0.00042 -0.00012 2.61819 R17 2.51168 0.00002 -0.00016 0.00031 0.00015 2.51183 R18 2.01915 -0.00025 0.00041 -0.00081 -0.00040 2.01875 R19 2.02326 -0.00001 -0.00027 0.00004 -0.00023 2.02302 A1 1.95495 0.00062 0.00086 0.00287 0.00374 1.95870 A2 1.93880 -0.00004 0.00136 0.00068 0.00204 1.94084 A3 1.93643 -0.00011 -0.00074 0.00074 0.00001 1.93645 A4 1.84169 0.00010 0.00221 -0.00277 -0.00057 1.84112 A5 1.93566 -0.00041 -0.00410 0.00161 -0.00249 1.93317 A6 1.85148 -0.00019 0.00050 -0.00364 -0.00314 1.84833 A7 1.91448 0.00025 -0.00008 0.00182 0.00174 1.91622 A8 1.91931 0.00042 0.00410 -0.00126 0.00283 1.92214 A9 1.92962 0.00006 -0.00403 0.00375 -0.00028 1.92934 A10 1.88960 -0.00018 -0.00310 0.00279 -0.00032 1.88929 A11 1.89178 -0.00011 0.00200 -0.00216 -0.00016 1.89162 A12 1.91839 -0.00043 0.00110 -0.00495 -0.00386 1.91454 A13 1.90955 -0.00032 -0.00177 -0.00069 -0.00246 1.90709 A14 2.10088 -0.00001 -0.00080 0.00104 0.00021 2.10109 A15 2.21935 -0.00027 0.00020 -0.00156 -0.00139 2.21796 A16 1.96293 0.00029 0.00057 0.00059 0.00115 1.96408 A17 2.24401 -0.00024 -0.00054 -0.00039 -0.00094 2.24307 A18 2.02071 0.00023 0.00069 0.00046 0.00115 2.02186 A19 2.01824 0.00001 -0.00013 -0.00005 -0.00017 2.01806 A20 2.07537 0.00128 0.00211 0.00047 0.00266 2.07803 A21 2.01795 0.00003 -0.00009 0.00023 0.00018 2.01813 A22 2.18985 -0.00130 -0.00230 -0.00070 -0.00292 2.18693 A23 2.10720 -0.00206 -0.00460 -0.00025 -0.00484 2.10236 A24 2.06853 0.00179 0.00400 -0.00022 0.00379 2.07232 A25 2.10648 0.00027 0.00048 0.00051 0.00097 2.10746 A26 2.15216 -0.00025 -0.00052 -0.00033 -0.00085 2.15132 A27 1.99541 0.00042 0.00181 -0.00019 0.00162 1.99702 A28 2.13546 -0.00017 -0.00124 0.00054 -0.00070 2.13476 A29 2.08184 -0.00008 0.00032 -0.00057 -0.00023 2.08161 A30 2.07561 -0.00018 0.00004 -0.00136 -0.00133 2.07429 A31 2.12569 0.00025 -0.00035 0.00192 0.00157 2.12726 D1 1.06997 -0.00016 0.02729 0.00248 0.02976 1.09973 D2 -3.13693 0.00003 0.02594 0.00624 0.03218 -3.10475 D3 -1.01535 -0.00020 0.02737 0.00167 0.02903 -0.98631 D4 3.12463 0.00034 0.03154 0.00130 0.03284 -3.12572 D5 -1.08227 0.00052 0.03019 0.00507 0.03526 -1.04701 D6 1.03931 0.00029 0.03162 0.00049 0.03211 1.07142 D7 -1.10354 0.00000 0.03256 -0.00233 0.03023 -1.07331 D8 0.97274 0.00019 0.03121 0.00144 0.03265 1.00539 D9 3.09433 -0.00004 0.03264 -0.00314 0.02950 3.12383 D10 -1.13088 -0.00003 0.00673 -0.01104 -0.00431 -1.13519 D11 3.04052 -0.00039 0.00316 -0.01173 -0.00856 3.03196 D12 1.04306 -0.00003 0.00333 -0.00672 -0.00339 1.03967 D13 1.54407 -0.00039 -0.00810 0.00626 -0.00184 1.54223 D14 -1.55054 -0.00030 -0.00531 0.00518 -0.00013 -1.55068 D15 -2.61684 0.00039 -0.00489 0.00839 0.00349 -2.61334 D16 0.57174 0.00049 -0.00210 0.00731 0.00520 0.57694 D17 -0.56187 -0.00012 -0.00829 0.00723 -0.00106 -0.56293 D18 2.62671 -0.00002 -0.00550 0.00614 0.00065 2.62735 D19 3.14069 -0.00021 -0.00185 -0.00548 -0.00734 3.13335 D20 0.02346 -0.00026 -0.00289 -0.00657 -0.00947 0.01399 D21 -0.00797 0.00046 0.00796 0.00329 0.01124 0.00327 D22 -3.12521 0.00040 0.00692 0.00220 0.00911 -3.11609 D23 3.12125 0.00057 0.00871 0.00647 0.01516 3.13641 D24 -0.01083 0.00039 0.00505 0.00762 0.01266 0.00183 D25 -0.01268 -0.00015 -0.00191 -0.00304 -0.00495 -0.01763 D26 3.13842 -0.00033 -0.00557 -0.00188 -0.00744 3.13098 D27 -3.10825 0.00045 0.00957 -0.00337 0.00618 -3.10207 D28 0.03906 -0.00060 -0.01082 -0.00249 -0.01331 0.02575 D29 0.00901 0.00051 0.01062 -0.00228 0.00832 0.01733 D30 -3.12687 -0.00054 -0.00977 -0.00140 -0.01117 -3.13804 D31 3.14019 0.00049 0.01019 0.00022 0.01043 -3.13257 D32 -0.04942 0.00043 0.00744 0.00131 0.00876 -0.04066 D33 0.00473 -0.00065 -0.01163 0.00117 -0.01047 -0.00574 D34 3.09832 -0.00071 -0.01437 0.00226 -0.01214 3.08618 D35 3.12734 -0.00037 -0.00554 -0.00047 -0.00601 3.12133 D36 -0.03309 -0.00012 -0.00175 0.00054 -0.00121 -0.03430 D37 0.03271 -0.00021 -0.00260 -0.00153 -0.00413 0.02857 D38 -3.12772 0.00004 0.00120 -0.00053 0.00066 -3.12705 D39 0.00072 0.00007 -0.00027 0.00246 0.00219 0.00291 D40 3.13252 0.00024 0.00350 0.00125 0.00475 3.13726 D41 -3.12056 -0.00021 -0.00438 0.00138 -0.00300 -3.12356 D42 0.01124 -0.00003 -0.00061 0.00017 -0.00044 0.01080 Item Value Threshold Converged? Maximum Force 0.003951 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.064891 0.001800 NO RMS Displacement 0.013572 0.001200 NO Predicted change in Energy=-9.460174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.001635 -5.030130 2.036082 2 6 0 7.285557 -4.844367 3.517303 3 8 0 6.651434 -6.345091 1.726592 4 8 0 2.727805 -1.986929 0.505650 5 6 0 3.609877 -2.708716 0.854146 6 7 0 4.934406 -2.269220 0.826340 7 6 0 6.045995 -2.935688 1.186822 8 34 0 7.653403 -2.085152 1.102862 9 7 0 5.856073 -4.205073 1.604475 10 6 0 4.580432 -4.738574 1.692144 11 6 0 3.484788 -4.068239 1.350097 12 1 0 7.838169 -4.707824 1.440515 13 1 0 8.140738 -5.448151 3.806347 14 1 0 7.516687 -3.808490 3.724925 15 1 0 5.075384 -1.330781 0.514231 16 1 0 4.546288 -5.745609 2.047011 17 1 0 2.509563 -4.503732 1.423130 18 1 0 6.431880 -5.154377 4.110294 19 1 0 7.390884 -6.912858 1.893033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519584 0.000000 3 O 1.395545 2.420936 0.000000 4 O 5.465246 6.165071 5.989919 0.000000 5 C 4.276677 5.016377 4.820317 1.191837 0.000000 6 N 3.655070 4.404608 4.513464 2.247581 1.395818 7 C 2.453809 3.257409 3.504559 3.517744 2.469182 8 Se 3.157309 3.684848 4.420414 4.962643 4.098878 9 N 1.476251 2.472050 2.286304 3.989190 2.801335 10 C 2.462828 3.264981 2.621284 3.523002 2.400946 11 C 3.709990 4.443535 3.918347 2.370224 1.452556 12 H 1.076276 2.153386 2.042259 5.864559 4.713673 13 H 2.146191 1.086018 2.710703 7.223191 6.062070 14 H 2.147062 1.081467 3.343104 6.051050 4.971322 15 H 4.439782 5.123338 5.394169 2.437567 2.040088 16 H 2.557490 3.236910 2.212168 4.450882 3.394483 17 H 4.564156 5.226061 4.542883 2.687693 2.180944 18 H 2.154625 1.084669 2.673582 6.061877 4.954539 19 H 1.927859 2.632109 0.947021 6.923432 5.748923 6 7 8 9 10 6 N 0.000000 7 C 1.345271 0.000000 8 Se 2.739213 1.820501 0.000000 9 N 2.280897 1.349757 2.824195 0.000000 10 C 2.640572 2.377735 4.102567 1.385486 0.000000 11 C 2.369004 2.805193 4.622890 2.388812 1.329203 12 H 3.841333 2.533123 2.650765 2.051425 3.267585 13 H 5.409861 4.190743 4.342360 3.407811 4.201087 14 H 4.176041 3.060504 3.140669 2.722357 3.690373 15 H 0.998977 1.992534 2.749863 3.171698 3.639439 16 H 3.704855 3.299197 4.893314 2.069934 1.068277 17 H 3.350980 3.875688 5.693083 3.364701 2.101432 18 H 4.620704 3.690281 4.467315 2.740777 3.073793 19 H 5.360549 4.257386 4.898982 3.125861 3.559003 11 12 13 14 15 11 C 0.000000 12 H 4.401041 0.000000 13 H 5.441984 2.497357 0.000000 14 H 4.686522 2.476021 1.756291 0.000000 15 H 3.274499 4.460426 6.098127 4.733663 0.000000 16 H 2.103816 3.504470 4.012955 3.923149 4.703197 17 H 1.070539 5.332541 6.187227 5.554540 4.180569 18 H 4.181356 3.050373 1.760363 1.771081 5.421405 19 H 4.862532 2.294996 2.523573 3.606765 6.198566 16 17 18 19 16 H 0.000000 17 H 2.465712 0.000000 18 H 2.856947 4.798829 0.000000 19 H 3.078620 5.463698 2.988008 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447913 1.355724 -0.175437 2 6 0 -2.034775 1.540887 1.213966 3 8 0 -1.362199 2.559103 -0.876921 4 8 0 3.678141 -0.513106 0.140743 5 6 0 2.589378 -0.033137 0.072174 6 7 0 1.460310 -0.850984 0.004048 7 6 0 0.166694 -0.488926 -0.068258 8 34 0 -1.114115 -1.782563 -0.084174 9 7 0 -0.066370 0.839989 -0.107077 10 6 0 0.979237 1.745239 -0.024610 11 6 0 2.254282 1.380212 0.063676 12 1 0 -2.007476 0.626632 -0.735512 13 1 0 -3.054990 1.905065 1.136684 14 1 0 -2.051388 0.596083 1.739932 15 1 0 1.632901 -1.834608 0.029576 16 1 0 0.679212 2.770174 -0.051226 17 1 0 3.045455 2.098995 0.122414 18 1 0 -1.455508 2.263463 1.778626 19 1 0 -2.234835 2.890348 -1.037018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9100835 0.7314639 0.4337953 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 915.2985994522 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000519 -0.000209 0.002503 Ang= -0.29 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.08153275 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268527 0.000127884 -0.000059036 2 6 -0.000003078 -0.000123534 -0.000258206 3 8 -0.000317575 0.000230622 0.000223802 4 8 -0.000177126 -0.000000552 -0.000492881 5 6 0.000417116 0.000269905 0.001171985 6 7 -0.000370386 -0.000143578 -0.000295166 7 6 -0.000166939 -0.000117271 0.000056663 8 34 0.000244606 0.000274214 -0.000024742 9 7 -0.000065686 0.000167178 -0.000015129 10 6 -0.000129139 0.000138122 0.000055909 11 6 0.000155868 -0.000265806 -0.000302783 12 1 0.000200951 -0.000305602 0.000247891 13 1 -0.000005772 0.000011081 -0.000047800 14 1 0.000032421 0.000066230 -0.000065860 15 1 0.000044013 0.000112520 -0.000068439 16 1 -0.000017967 -0.000012117 0.000053212 17 1 -0.000082696 0.000007528 -0.000059773 18 1 -0.000086425 -0.000012064 -0.000035913 19 1 0.000596342 -0.000424761 -0.000083733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171985 RMS 0.000256445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705575 RMS 0.000156520 Search for a local minimum. Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -8.47D-05 DEPred=-9.46D-05 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.7739D+00 3.1562D-01 Trust test= 8.95D-01 RLast= 1.05D-01 DXMaxT set to 1.65D+00 ITU= 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00299 0.00659 0.01338 0.01456 0.01784 Eigenvalues --- 0.01931 0.02031 0.02074 0.02193 0.02521 Eigenvalues --- 0.02610 0.04709 0.05444 0.05700 0.05788 Eigenvalues --- 0.06389 0.08733 0.15347 0.15790 0.15934 Eigenvalues --- 0.16000 0.16005 0.16081 0.16226 0.18226 Eigenvalues --- 0.19034 0.21375 0.22118 0.23315 0.24830 Eigenvalues --- 0.24871 0.25215 0.30327 0.33168 0.34718 Eigenvalues --- 0.34792 0.34800 0.34939 0.34965 0.37455 Eigenvalues --- 0.40622 0.41924 0.42627 0.42852 0.44882 Eigenvalues --- 0.46594 0.48263 0.52399 0.56021 0.56479 Eigenvalues --- 0.85774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-2.02995005D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58784 0.19072 0.22144 Iteration 1 RMS(Cart)= 0.00153753 RMS(Int)= 0.00000711 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87160 -0.00042 -0.00088 0.00028 -0.00060 2.87099 R2 2.63720 0.00008 -0.00053 0.00085 0.00032 2.63752 R3 2.78971 0.00033 0.00112 -0.00067 0.00045 2.79015 R4 2.03387 -0.00007 0.00017 -0.00030 -0.00012 2.03375 R5 2.05228 -0.00002 0.00036 -0.00046 -0.00010 2.05218 R6 2.04368 0.00006 -0.00001 0.00017 0.00016 2.04383 R7 2.04973 0.00005 -0.00002 0.00008 0.00007 2.04980 R8 1.78961 0.00071 0.00174 -0.00044 0.00130 1.79091 R9 2.25225 0.00027 0.00031 0.00001 0.00031 2.25256 R10 2.63771 -0.00026 0.00034 -0.00088 -0.00055 2.63717 R11 2.74493 -0.00001 -0.00020 0.00010 -0.00010 2.74483 R12 2.54219 0.00014 0.00022 -0.00007 0.00015 2.54235 R13 1.88779 0.00013 0.00062 -0.00045 0.00016 1.88796 R14 3.44025 0.00035 0.00200 -0.00096 0.00104 3.44129 R15 2.55067 0.00026 0.00034 -0.00021 0.00012 2.55079 R16 2.61819 0.00007 0.00018 -0.00015 0.00003 2.61822 R17 2.51183 -0.00013 -0.00013 0.00003 -0.00011 2.51172 R18 2.01875 0.00003 0.00034 -0.00037 -0.00003 2.01872 R19 2.02302 0.00007 -0.00002 0.00011 0.00008 2.02311 A1 1.95870 -0.00008 -0.00116 0.00116 -0.00000 1.95870 A2 1.94084 -0.00025 -0.00024 -0.00008 -0.00033 1.94051 A3 1.93645 -0.00006 -0.00033 -0.00063 -0.00096 1.93549 A4 1.84112 0.00030 0.00120 0.00007 0.00127 1.84240 A5 1.93317 -0.00011 -0.00077 -0.00038 -0.00116 1.93202 A6 1.84833 0.00022 0.00151 -0.00017 0.00134 1.84968 A7 1.91622 -0.00003 -0.00075 0.00083 0.00008 1.91630 A8 1.92214 -0.00009 0.00063 -0.00084 -0.00021 1.92193 A9 1.92934 -0.00008 -0.00165 0.00149 -0.00016 1.92918 A10 1.88929 0.00005 -0.00123 0.00145 0.00022 1.88951 A11 1.89162 0.00007 0.00095 -0.00070 0.00025 1.89186 A12 1.91454 0.00008 0.00207 -0.00223 -0.00016 1.91437 A13 1.90709 0.00007 0.00024 -0.00035 -0.00011 1.90698 A14 2.10109 -0.00002 -0.00044 0.00045 0.00000 2.10109 A15 2.21796 -0.00007 0.00066 -0.00097 -0.00031 2.21764 A16 1.96408 0.00010 -0.00022 0.00060 0.00038 1.96445 A17 2.24307 -0.00000 0.00015 -0.00033 -0.00019 2.24288 A18 2.02186 0.00002 -0.00017 0.00043 0.00026 2.02212 A19 2.01806 -0.00002 0.00001 -0.00009 -0.00008 2.01799 A20 2.07803 -0.00019 -0.00017 -0.00011 -0.00025 2.07777 A21 2.01813 -0.00004 -0.00011 0.00013 0.00003 2.01816 A22 2.18693 0.00024 0.00019 -0.00001 0.00021 2.18714 A23 2.10236 0.00029 -0.00003 0.00021 0.00019 2.10255 A24 2.07232 -0.00020 0.00019 -0.00032 -0.00012 2.07220 A25 2.10746 -0.00009 -0.00019 0.00015 -0.00005 2.10741 A26 2.15132 0.00005 0.00012 -0.00009 0.00003 2.15134 A27 1.99702 -0.00001 0.00013 0.00005 0.00018 1.99720 A28 2.13476 -0.00004 -0.00026 0.00004 -0.00022 2.13454 A29 2.08161 -0.00000 0.00024 -0.00038 -0.00014 2.08148 A30 2.07429 -0.00006 0.00056 -0.00092 -0.00035 2.07393 A31 2.12726 0.00006 -0.00080 0.00130 0.00050 2.12776 D1 1.09973 -0.00013 -0.00028 -0.00043 -0.00071 1.09902 D2 -3.10475 -0.00015 -0.00187 0.00135 -0.00052 -3.10527 D3 -0.98631 -0.00015 0.00006 -0.00103 -0.00097 -0.98728 D4 -3.12572 0.00003 0.00032 0.00036 0.00068 -3.12504 D5 -1.04701 0.00002 -0.00127 0.00214 0.00087 -1.04614 D6 1.07142 0.00001 0.00066 -0.00024 0.00042 1.07184 D7 -1.07331 0.00011 0.00184 -0.00031 0.00153 -1.07178 D8 1.00539 0.00010 0.00025 0.00147 0.00172 1.00711 D9 3.12383 0.00009 0.00218 -0.00091 0.00127 3.12510 D10 -1.13519 -0.00010 0.00473 -0.00964 -0.00491 -1.14009 D11 3.03196 0.00006 0.00492 -0.01025 -0.00533 3.02663 D12 1.03967 -0.00031 0.00286 -0.00990 -0.00704 1.03263 D13 1.54223 -0.00002 -0.00280 0.00154 -0.00126 1.54096 D14 -1.55068 -0.00003 -0.00228 0.00062 -0.00166 -1.55234 D15 -2.61334 -0.00007 -0.00359 0.00294 -0.00065 -2.61399 D16 0.57694 -0.00008 -0.00307 0.00202 -0.00104 0.57590 D17 -0.56293 0.00005 -0.00320 0.00246 -0.00075 -0.56368 D18 2.62735 0.00005 -0.00268 0.00154 -0.00115 2.62621 D19 3.13335 0.00019 0.00222 0.00354 0.00576 3.13911 D20 0.01399 0.00020 0.00264 0.00332 0.00596 0.01995 D21 0.00327 -0.00015 -0.00114 -0.00308 -0.00422 -0.00095 D22 -3.11609 -0.00014 -0.00072 -0.00329 -0.00402 -3.12011 D23 3.13641 -0.00021 -0.00242 -0.00365 -0.00606 3.13035 D24 0.00183 -0.00023 -0.00300 -0.00398 -0.00698 -0.00515 D25 -0.01763 0.00017 0.00120 0.00352 0.00472 -0.01291 D26 3.13098 0.00015 0.00062 0.00318 0.00381 3.13478 D27 -3.10207 0.00006 0.00166 0.00081 0.00246 -3.09961 D28 0.02575 0.00007 0.00073 0.00075 0.00148 0.02723 D29 0.01733 0.00006 0.00124 0.00103 0.00226 0.01960 D30 -3.13804 0.00006 0.00031 0.00097 0.00129 -3.13675 D31 -3.13257 0.00001 0.00018 0.00031 0.00050 -3.13208 D32 -0.04066 0.00001 -0.00034 0.00124 0.00090 -0.03976 D33 -0.00574 0.00001 -0.00079 0.00025 -0.00055 -0.00629 D34 3.08618 0.00001 -0.00131 0.00117 -0.00015 3.08603 D35 3.12133 0.00005 0.00004 0.00037 0.00041 3.12174 D36 -0.03430 -0.00001 -0.00027 -0.00035 -0.00061 -0.03491 D37 0.02857 0.00003 0.00056 -0.00056 0.00000 0.02858 D38 -3.12705 -0.00003 0.00025 -0.00127 -0.00102 -3.12807 D39 0.00291 -0.00013 -0.00102 -0.00203 -0.00304 -0.00014 D40 3.13726 -0.00011 -0.00042 -0.00169 -0.00210 3.13516 D41 -3.12356 -0.00007 -0.00069 -0.00126 -0.00195 -3.12551 D42 0.01080 -0.00005 -0.00009 -0.00092 -0.00100 0.00979 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.006535 0.001800 NO RMS Displacement 0.001537 0.001200 NO Predicted change in Energy=-9.585819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.001017 -5.030936 2.036464 2 6 0 7.285830 -4.843696 3.516999 3 8 0 6.651381 -6.346556 1.728376 4 8 0 2.728006 -1.987321 0.503921 5 6 0 3.609677 -2.707346 0.857604 6 7 0 4.934179 -2.268842 0.827424 7 6 0 6.045766 -2.935855 1.187203 8 34 0 7.653584 -2.084882 1.103609 9 7 0 5.855584 -4.205252 1.604907 10 6 0 4.579815 -4.738539 1.692296 11 6 0 3.484394 -4.068097 1.349964 12 1 0 7.838249 -4.710484 1.440993 13 1 0 8.141106 -5.447175 3.806199 14 1 0 7.516959 -3.807452 3.723228 15 1 0 5.075582 -1.330749 0.514192 16 1 0 4.545300 -5.745863 2.046258 17 1 0 2.508995 -4.503668 1.420826 18 1 0 6.432298 -5.152847 4.110713 19 1 0 7.393279 -6.913438 1.890822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519264 0.000000 3 O 1.395715 2.420803 0.000000 4 O 5.465428 6.165329 5.991251 0.000000 5 C 4.276677 5.015025 4.822246 1.192003 0.000000 6 N 3.655511 4.403856 4.515335 2.247467 1.395529 7 C 2.454203 3.256619 3.506069 3.517688 2.468883 8 Se 3.158370 3.683850 4.422286 4.962909 4.098923 9 N 1.476486 2.471702 2.287733 3.989127 2.801122 10 C 2.462959 3.265443 2.622671 3.522873 2.400754 11 C 3.710118 4.443929 3.919742 2.370135 1.452500 12 H 1.076212 2.152374 2.041562 5.865860 4.715266 13 H 2.145931 1.085965 2.710261 7.223384 6.060917 14 H 2.146691 1.081551 3.343009 6.050693 4.968791 15 H 4.440270 5.122777 5.395897 2.437684 2.040056 16 H 2.557686 3.238439 2.213020 4.450618 3.394241 17 H 4.564569 5.227592 4.544248 2.687132 2.180709 18 H 2.154255 1.084706 2.673662 6.062284 4.952816 19 H 1.928443 2.634355 0.947711 6.924947 5.751034 6 7 8 9 10 6 N 0.000000 7 C 1.345353 0.000000 8 Se 2.739577 1.821050 0.000000 9 N 2.281041 1.349820 2.824903 0.000000 10 C 2.640640 2.377772 4.103231 1.385502 0.000000 11 C 2.369017 2.805190 4.623416 2.388796 1.329146 12 H 3.843398 2.535096 2.653624 2.052581 3.268231 13 H 5.409185 4.190026 4.341277 3.407590 4.201612 14 H 4.174177 3.058678 3.138203 2.721341 3.690314 15 H 0.999063 1.992628 2.749950 3.171881 3.639607 16 H 3.704923 3.299321 4.894160 2.070052 1.068261 17 H 3.350834 3.875741 5.693677 3.364907 2.101704 18 H 4.619722 3.689359 4.466165 2.740365 3.074425 19 H 5.361926 4.258173 4.899226 3.127383 3.561626 11 12 13 14 15 11 C 0.000000 12 H 4.401931 0.000000 13 H 5.442417 2.495723 0.000000 14 H 4.686352 2.475337 1.756455 0.000000 15 H 3.274670 4.462500 6.097517 4.732050 0.000000 16 H 2.103627 3.504549 4.014526 3.924336 4.703366 17 H 1.070583 5.333304 6.188771 5.555671 4.180522 18 H 4.181932 3.049555 1.760506 1.771079 5.420708 19 H 4.864964 2.292018 2.525438 3.608345 6.199455 16 17 18 19 16 H 0.000000 17 H 2.465919 0.000000 18 H 2.859091 4.800962 0.000000 19 H 3.081943 5.466637 2.991835 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447685 1.356522 -0.175484 2 6 0 -2.034933 1.539469 1.213701 3 8 0 -1.363096 2.560920 -0.875692 4 8 0 3.678390 -0.513145 0.138526 5 6 0 2.589106 -0.033186 0.075503 6 7 0 1.460492 -0.850929 0.004587 7 6 0 0.166886 -0.488696 -0.068525 8 34 0 -1.114165 -1.782867 -0.084384 9 7 0 -0.066077 0.840314 -0.106942 10 6 0 0.979679 1.745407 -0.024370 11 6 0 2.254644 1.380232 0.063622 12 1 0 -2.008284 0.628999 -0.736439 13 1 0 -3.055233 1.903309 1.136703 14 1 0 -2.051042 0.593788 1.738277 15 1 0 1.632972 -1.834696 0.028656 16 1 0 0.680058 2.770427 -0.051626 17 1 0 3.046425 2.098555 0.120567 18 1 0 -1.455866 2.261357 1.779516 19 1 0 -2.236853 2.889368 -1.039481 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9098308 0.7313739 0.4336770 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 915.2034570777 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000118 -0.000021 -0.000019 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -2888.08153912 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004804 0.000006412 -0.000089810 2 6 -0.000118480 -0.000032258 -0.000059750 3 8 0.000015261 -0.000040885 0.000361492 4 8 -0.000055581 0.000102184 0.000238527 5 6 0.000179472 -0.000165707 -0.000635662 6 7 -0.000151715 -0.000001062 0.000082661 7 6 -0.000000525 0.000024597 0.000241896 8 34 0.000021509 0.000058501 -0.000078498 9 7 0.000077631 0.000058580 -0.000041049 10 6 -0.000117318 0.000013189 -0.000030318 11 6 0.000074139 0.000004979 0.000245786 12 1 0.000084479 -0.000059462 0.000096846 13 1 0.000002375 -0.000003926 -0.000031238 14 1 0.000043232 -0.000004630 -0.000054434 15 1 0.000016869 0.000043945 -0.000021146 16 1 0.000032424 -0.000071894 -0.000010012 17 1 -0.000032342 0.000004516 0.000013398 18 1 -0.000045375 -0.000027310 -0.000015434 19 1 -0.000021252 0.000090231 -0.000213254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635662 RMS 0.000130969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200345 RMS 0.000066196 Search for a local minimum. Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.37D-06 DEPred=-9.59D-06 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 2.7739D+00 5.9408D-02 Trust test= 6.65D-01 RLast= 1.98D-02 DXMaxT set to 1.65D+00 ITU= 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00312 0.00661 0.00929 0.01458 0.01793 Eigenvalues --- 0.01930 0.02042 0.02184 0.02268 0.02560 Eigenvalues --- 0.04582 0.04668 0.05592 0.05709 0.05802 Eigenvalues --- 0.06659 0.08614 0.15299 0.15766 0.15907 Eigenvalues --- 0.15986 0.16002 0.16015 0.16225 0.18129 Eigenvalues --- 0.19088 0.21104 0.22117 0.23349 0.24817 Eigenvalues --- 0.24857 0.25204 0.29983 0.32603 0.34663 Eigenvalues --- 0.34760 0.34785 0.34885 0.34997 0.37553 Eigenvalues --- 0.40588 0.41918 0.42703 0.43053 0.45317 Eigenvalues --- 0.47316 0.48115 0.52112 0.56176 0.56458 Eigenvalues --- 0.85660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-7.46434210D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15061 -0.29715 0.07787 0.06867 Iteration 1 RMS(Cart)= 0.00176097 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87099 -0.00019 -0.00042 -0.00025 -0.00067 2.87032 R2 2.63752 -0.00008 -0.00014 0.00026 0.00012 2.63764 R3 2.79015 0.00000 0.00043 -0.00032 0.00011 2.79027 R4 2.03375 -0.00001 0.00003 -0.00012 -0.00009 2.03366 R5 2.05218 -0.00000 0.00011 -0.00022 -0.00011 2.05207 R6 2.04383 -0.00001 0.00001 0.00008 0.00009 2.04393 R7 2.04980 0.00004 0.00001 0.00009 0.00010 2.04990 R8 1.79091 -0.00011 0.00064 -0.00028 0.00035 1.79127 R9 2.25256 0.00003 0.00012 0.00003 0.00015 2.25271 R10 2.63717 -0.00009 0.00005 -0.00052 -0.00047 2.63670 R11 2.74483 0.00005 -0.00008 0.00013 0.00005 2.74488 R12 2.54235 0.00006 0.00008 0.00006 0.00014 2.54249 R13 1.88796 0.00005 0.00021 -0.00013 0.00008 1.88804 R14 3.44129 0.00005 0.00073 -0.00026 0.00047 3.44176 R15 2.55079 0.00007 0.00014 -0.00007 0.00007 2.55086 R16 2.61822 0.00005 0.00006 0.00002 0.00008 2.61830 R17 2.51172 -0.00007 -0.00006 -0.00007 -0.00013 2.51159 R18 2.01872 0.00006 0.00011 -0.00007 0.00004 2.01876 R19 2.02311 0.00003 0.00001 0.00010 0.00011 2.02322 A1 1.95870 -0.00007 -0.00043 0.00016 -0.00027 1.95843 A2 1.94051 -0.00003 -0.00016 -0.00022 -0.00038 1.94013 A3 1.93549 -0.00001 -0.00025 -0.00032 -0.00057 1.93492 A4 1.84240 0.00002 0.00058 -0.00003 0.00054 1.84294 A5 1.93202 0.00002 -0.00037 -0.00004 -0.00040 1.93161 A6 1.84968 0.00007 0.00073 0.00048 0.00121 1.85088 A7 1.91630 -0.00003 -0.00025 0.00021 -0.00004 1.91626 A8 1.92193 -0.00005 0.00011 -0.00060 -0.00049 1.92144 A9 1.92918 -0.00004 -0.00053 0.00062 0.00009 1.92927 A10 1.88951 0.00002 -0.00034 0.00068 0.00033 1.88984 A11 1.89186 0.00004 0.00033 -0.00020 0.00014 1.89200 A12 1.91437 0.00006 0.00069 -0.00070 -0.00001 1.91436 A13 1.90698 0.00001 0.00010 -0.00018 -0.00008 1.90691 A14 2.10109 0.00001 -0.00014 0.00021 0.00007 2.10116 A15 2.21764 -0.00002 0.00018 -0.00049 -0.00031 2.21733 A16 1.96445 0.00001 -0.00003 0.00027 0.00023 1.96468 A17 2.24288 0.00001 0.00004 -0.00013 -0.00009 2.24279 A18 2.02212 0.00000 -0.00004 0.00023 0.00020 2.02232 A19 2.01799 -0.00002 -0.00000 -0.00010 -0.00010 2.01789 A20 2.07777 -0.00009 -0.00014 -0.00018 -0.00031 2.07747 A21 2.01816 -0.00003 -0.00003 -0.00001 -0.00004 2.01813 A22 2.18714 0.00013 0.00015 0.00020 0.00036 2.18750 A23 2.10255 0.00020 0.00011 0.00042 0.00053 2.10309 A24 2.07220 -0.00019 -0.00003 -0.00051 -0.00054 2.07166 A25 2.10741 -0.00001 -0.00008 0.00006 -0.00002 2.10738 A26 2.15134 0.00000 0.00006 -0.00007 -0.00001 2.15134 A27 1.99720 -0.00003 0.00004 -0.00007 -0.00003 1.99716 A28 2.13454 0.00003 -0.00010 0.00014 0.00004 2.13458 A29 2.08148 0.00001 0.00006 -0.00018 -0.00012 2.08135 A30 2.07393 -0.00002 0.00015 -0.00047 -0.00032 2.07361 A31 2.12776 0.00001 -0.00020 0.00064 0.00044 2.12820 D1 1.09902 0.00000 -0.00075 -0.00155 -0.00230 1.09672 D2 -3.10527 -0.00002 -0.00126 -0.00096 -0.00222 -3.10749 D3 -0.98728 0.00000 -0.00067 -0.00183 -0.00250 -0.98978 D4 -3.12504 -0.00003 -0.00041 -0.00163 -0.00205 -3.12709 D5 -1.04614 -0.00006 -0.00092 -0.00104 -0.00196 -1.04811 D6 1.07184 -0.00003 -0.00033 -0.00191 -0.00224 1.06960 D7 -1.07178 0.00003 0.00024 -0.00138 -0.00115 -1.07293 D8 1.00711 0.00000 -0.00027 -0.00079 -0.00106 1.00605 D9 3.12510 0.00003 0.00032 -0.00166 -0.00134 3.12376 D10 -1.14009 -0.00012 0.00081 -0.01012 -0.00931 -1.14940 D11 3.02663 -0.00006 0.00088 -0.00992 -0.00904 3.01759 D12 1.03263 -0.00016 -0.00011 -0.01044 -0.01055 1.02208 D13 1.54096 0.00002 -0.00102 0.00031 -0.00072 1.54025 D14 -1.55234 0.00003 -0.00095 0.00092 -0.00004 -1.55237 D15 -2.61399 -0.00006 -0.00128 0.00036 -0.00092 -2.61491 D16 0.57590 -0.00005 -0.00121 0.00097 -0.00024 0.57566 D17 -0.56368 0.00001 -0.00109 0.00052 -0.00056 -0.56424 D18 2.62621 0.00002 -0.00102 0.00113 0.00012 2.62632 D19 3.13911 -0.00013 0.00169 -0.00400 -0.00231 3.13680 D20 0.01995 -0.00013 0.00189 -0.00434 -0.00245 0.01750 D21 -0.00095 0.00007 -0.00120 0.00240 0.00120 0.00025 D22 -3.12011 0.00007 -0.00100 0.00206 0.00106 -3.11904 D23 3.13035 0.00010 -0.00195 0.00394 0.00199 3.13234 D24 -0.00515 0.00013 -0.00222 0.00483 0.00261 -0.00253 D25 -0.01291 -0.00011 0.00118 -0.00298 -0.00180 -0.01470 D26 3.13478 -0.00008 0.00091 -0.00209 -0.00118 3.13361 D27 -3.09961 -0.00006 0.00077 -0.00171 -0.00095 -3.10056 D28 0.02723 0.00001 0.00070 -0.00033 0.00037 0.02761 D29 0.01960 -0.00006 0.00057 -0.00138 -0.00081 0.01879 D30 -3.13675 0.00001 0.00050 0.00001 0.00051 -3.13624 D31 -3.13208 -0.00004 -0.00006 -0.00062 -0.00069 -3.13276 D32 -0.03976 -0.00006 -0.00013 -0.00126 -0.00140 -0.04115 D33 -0.00629 0.00003 -0.00013 0.00086 0.00072 -0.00557 D34 3.08603 0.00002 -0.00020 0.00022 0.00001 3.08604 D35 3.12174 0.00001 0.00019 -0.00010 0.00009 3.12183 D36 -0.03491 0.00002 -0.00015 0.00031 0.00016 -0.03476 D37 0.02858 0.00001 0.00025 0.00050 0.00075 0.02933 D38 -3.12807 0.00002 -0.00009 0.00091 0.00082 -3.12725 D39 -0.00014 0.00008 -0.00082 0.00178 0.00097 0.00083 D40 3.13516 0.00005 -0.00054 0.00086 0.00032 3.13549 D41 -3.12551 0.00007 -0.00045 0.00135 0.00090 -3.12461 D42 0.00979 0.00003 -0.00017 0.00042 0.00025 0.01005 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.011015 0.001800 NO RMS Displacement 0.001761 0.001200 NO Predicted change in Energy=-3.652296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.000821 -5.031296 2.037018 2 6 0 7.285153 -4.843481 3.517210 3 8 0 6.651112 -6.347156 1.729758 4 8 0 2.727925 -1.987695 0.504247 5 6 0 3.610028 -2.708050 0.856453 6 7 0 4.934108 -2.269006 0.827110 7 6 0 6.045752 -2.935568 1.187823 8 34 0 7.653447 -2.083890 1.103623 9 7 0 5.855751 -4.205145 1.605184 10 6 0 4.579975 -4.738471 1.692889 11 6 0 3.484557 -4.068223 1.350442 12 1 0 7.838988 -4.712164 1.442239 13 1 0 8.138777 -5.448727 3.807378 14 1 0 7.518498 -3.807433 3.722177 15 1 0 5.075498 -1.330923 0.513705 16 1 0 4.545568 -5.745669 2.047283 17 1 0 2.508910 -4.503325 1.421668 18 1 0 6.430474 -5.149880 4.110798 19 1 0 7.395657 -6.912899 1.884994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518909 0.000000 3 O 1.395777 2.420336 0.000000 4 O 5.465395 6.164559 5.991509 0.000000 5 C 4.276528 5.014603 4.822235 1.192085 0.000000 6 N 3.655876 4.403631 4.515992 2.247359 1.395281 7 C 2.454662 3.256115 3.507005 3.517630 2.468669 8 Se 3.159802 3.684614 4.424043 4.962790 4.098770 9 N 1.476547 2.471134 2.288303 3.989041 2.800923 10 C 2.462655 3.264531 2.622753 3.522745 2.400632 11 C 3.709853 4.443021 3.919755 2.370051 1.452529 12 H 1.076165 2.151623 2.041303 5.867328 4.716326 13 H 2.145545 1.085907 2.708657 7.222655 6.060432 14 H 2.146064 1.081599 3.342497 6.051125 4.969624 15 H 4.440734 5.122664 5.396660 2.437732 2.039990 16 H 2.557088 3.237275 2.212673 4.450524 3.394179 17 H 4.564502 5.226806 4.544498 2.686639 2.180583 18 H 2.154047 1.084760 2.674229 6.059331 4.950577 19 H 1.928584 2.637959 0.947898 6.924726 5.750621 6 7 8 9 10 6 N 0.000000 7 C 1.345426 0.000000 8 Se 2.739623 1.821298 0.000000 9 N 2.281109 1.349858 2.825419 0.000000 10 C 2.640690 2.377826 4.103690 1.385545 0.000000 11 C 2.369021 2.805187 4.623651 2.388766 1.329076 12 H 3.845222 2.537068 2.656484 2.053497 3.268744 13 H 5.409484 4.190320 4.343727 3.407104 4.200071 14 H 4.174594 3.058116 3.137775 2.721132 3.690496 15 H 0.999106 1.992666 2.749689 3.171951 3.639699 16 H 3.704993 3.299378 4.894694 2.070084 1.068282 17 H 3.350712 3.875797 5.693952 3.365106 2.101943 18 H 4.617483 3.687135 4.465317 2.738782 3.072439 19 H 5.361351 4.257634 4.898604 3.127545 3.562738 11 12 13 14 15 11 C 0.000000 12 H 4.402744 0.000000 13 H 5.440963 2.495252 0.000000 14 H 4.686770 2.473736 1.756659 0.000000 15 H 3.274758 4.464510 6.098219 4.732404 0.000000 16 H 2.103606 3.504401 4.012138 3.924327 4.703475 17 H 1.070642 5.334208 6.187148 5.556310 4.180420 18 H 4.179470 3.049051 1.760588 1.771154 5.418438 19 H 4.865658 2.288189 2.528159 3.610298 6.198551 16 17 18 19 16 H 0.000000 17 H 2.466331 0.000000 18 H 2.857608 4.798762 0.000000 19 H 3.084115 5.468182 2.999003 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447570 1.357413 -0.175453 2 6 0 -2.034216 1.540012 1.213644 3 8 0 -1.362933 2.562267 -0.874993 4 8 0 3.678131 -0.513151 0.138745 5 6 0 2.588807 -0.033297 0.074086 6 7 0 1.460388 -0.850969 0.004133 7 6 0 0.166671 -0.488680 -0.068070 8 34 0 -1.114148 -1.783426 -0.084284 9 7 0 -0.066207 0.840370 -0.106941 10 6 0 0.979605 1.745432 -0.024034 11 6 0 2.254484 1.380197 0.063884 12 1 0 -2.009610 0.631071 -0.736407 13 1 0 -3.053570 1.906410 1.137076 14 1 0 -2.052328 0.593456 1.736674 15 1 0 1.632763 -1.834802 0.028075 16 1 0 0.679970 2.770480 -0.050909 17 1 0 3.046631 2.098158 0.121411 18 1 0 -1.453301 2.259658 1.780523 19 1 0 -2.237052 2.886850 -1.045496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9094007 0.7314776 0.4336064 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 915.1484974771 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000014 -0.000025 0.000028 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -2888.08154357 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069351 -0.000076605 -0.000066768 2 6 -0.000139325 0.000064198 0.000113950 3 8 0.000093617 -0.000114765 0.000343019 4 8 0.000052941 -0.000035305 0.000023855 5 6 -0.000142042 0.000094395 -0.000070289 6 7 0.000047622 -0.000020817 0.000012143 7 6 0.000097818 -0.000027643 0.000013740 8 34 -0.000075971 -0.000083577 0.000001360 9 7 0.000132751 0.000060889 -0.000088162 10 6 -0.000094448 -0.000062224 -0.000020081 11 6 0.000031662 0.000000577 0.000007067 12 1 0.000007807 0.000100755 -0.000036192 13 1 0.000022170 -0.000006358 -0.000003611 14 1 0.000042894 -0.000037493 -0.000000826 15 1 -0.000006038 0.000010863 0.000005456 16 1 0.000025026 -0.000051530 0.000017889 17 1 0.000029498 -0.000011305 0.000019574 18 1 0.000006503 -0.000033685 -0.000026893 19 1 -0.000201836 0.000229632 -0.000245232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343019 RMS 0.000091322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335750 RMS 0.000058775 Search for a local minimum. Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -4.45D-06 DEPred=-3.65D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 2.7739D+00 5.6751D-02 Trust test= 1.22D+00 RLast= 1.89D-02 DXMaxT set to 1.65D+00 ITU= 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00244 0.00333 0.00680 0.01466 0.01795 Eigenvalues --- 0.01935 0.02053 0.02184 0.02310 0.02559 Eigenvalues --- 0.04672 0.05563 0.05674 0.05769 0.05809 Eigenvalues --- 0.06596 0.09281 0.15492 0.15775 0.15919 Eigenvalues --- 0.16002 0.16006 0.16108 0.16226 0.18575 Eigenvalues --- 0.19077 0.22006 0.22501 0.23525 0.24826 Eigenvalues --- 0.24866 0.25630 0.30634 0.34238 0.34690 Eigenvalues --- 0.34788 0.34825 0.34953 0.36469 0.38134 Eigenvalues --- 0.41327 0.42016 0.42696 0.43353 0.46310 Eigenvalues --- 0.47160 0.49617 0.54772 0.56410 0.62276 Eigenvalues --- 0.86584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.26966398D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.11447 -0.62772 -0.13816 -0.11965 Iteration 1 RMS(Cart)= 0.00704326 RMS(Int)= 0.00012963 Iteration 2 RMS(Cart)= 0.00012856 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87032 0.00007 -0.00129 0.00026 -0.00103 2.86930 R2 2.63764 -0.00010 0.00085 -0.00064 0.00021 2.63785 R3 2.79027 -0.00012 -0.00002 -0.00040 -0.00042 2.78985 R4 2.03366 0.00006 -0.00038 0.00039 0.00001 2.03367 R5 2.05207 0.00002 -0.00053 0.00020 -0.00032 2.05174 R6 2.04393 -0.00003 0.00035 -0.00013 0.00022 2.04415 R7 2.04990 -0.00001 0.00027 -0.00007 0.00019 2.05009 R8 1.79127 -0.00034 0.00111 -0.00091 0.00020 1.79147 R9 2.25271 -0.00007 0.00046 -0.00009 0.00037 2.25308 R10 2.63670 0.00006 -0.00165 0.00043 -0.00122 2.63548 R11 2.74488 0.00006 0.00012 0.00035 0.00047 2.74536 R12 2.54249 0.00002 0.00032 0.00020 0.00053 2.54301 R13 1.88804 0.00001 -0.00002 0.00020 0.00018 1.88822 R14 3.44176 -0.00011 0.00087 -0.00044 0.00043 3.44219 R15 2.55086 -0.00012 0.00003 -0.00038 -0.00034 2.55052 R16 2.61830 0.00005 0.00008 0.00031 0.00039 2.61869 R17 2.51159 -0.00001 -0.00028 -0.00006 -0.00034 2.51125 R18 2.01876 0.00005 -0.00015 0.00038 0.00023 2.01899 R19 2.02322 -0.00002 0.00030 -0.00012 0.00018 2.02340 A1 1.95843 -0.00005 0.00022 -0.00076 -0.00054 1.95789 A2 1.94013 0.00011 -0.00085 0.00046 -0.00039 1.93974 A3 1.93492 0.00003 -0.00181 0.00122 -0.00059 1.93433 A4 1.84294 -0.00009 0.00155 -0.00116 0.00038 1.84332 A5 1.93161 0.00007 -0.00150 0.00145 -0.00005 1.93156 A6 1.85088 -0.00008 0.00267 -0.00133 0.00134 1.85222 A7 1.91626 -0.00002 0.00046 -0.00057 -0.00011 1.91615 A8 1.92144 0.00003 -0.00141 0.00058 -0.00083 1.92061 A9 1.92927 -0.00003 0.00092 -0.00064 0.00028 1.92955 A10 1.88984 -0.00002 0.00152 -0.00068 0.00084 1.89068 A11 1.89200 0.00001 -0.00003 0.00005 0.00002 1.89201 A12 1.91436 0.00003 -0.00143 0.00126 -0.00017 1.91420 A13 1.90691 -0.00000 -0.00047 0.00020 -0.00026 1.90664 A14 2.10116 0.00001 0.00038 -0.00001 0.00036 2.10152 A15 2.21733 0.00003 -0.00131 0.00039 -0.00094 2.21639 A16 1.96468 -0.00004 0.00096 -0.00038 0.00057 1.96526 A17 2.24279 0.00000 -0.00047 0.00014 -0.00032 2.24247 A18 2.02232 -0.00001 0.00076 -0.00020 0.00056 2.02287 A19 2.01789 0.00000 -0.00029 0.00005 -0.00023 2.01765 A20 2.07747 0.00006 -0.00065 0.00062 -0.00005 2.07742 A21 2.01813 0.00000 0.00002 -0.00009 -0.00008 2.01805 A22 2.18750 -0.00006 0.00070 -0.00056 0.00012 2.18762 A23 2.10309 -0.00003 0.00108 -0.00043 0.00065 2.10373 A24 2.07166 -0.00002 -0.00116 0.00009 -0.00107 2.07059 A25 2.10738 0.00005 0.00005 0.00036 0.00041 2.10780 A26 2.15134 -0.00004 -0.00009 -0.00034 -0.00043 2.15091 A27 1.99716 -0.00001 0.00008 -0.00009 -0.00001 1.99715 A28 2.13458 0.00005 0.00001 0.00044 0.00045 2.13503 A29 2.08135 0.00002 -0.00051 0.00035 -0.00015 2.08120 A30 2.07361 0.00002 -0.00130 0.00037 -0.00094 2.07267 A31 2.12820 -0.00004 0.00181 -0.00072 0.00109 2.12929 D1 1.09672 0.00005 -0.00404 -0.00014 -0.00418 1.09253 D2 -3.10749 0.00003 -0.00276 -0.00097 -0.00373 -3.11122 D3 -0.98978 0.00007 -0.00487 0.00056 -0.00431 -0.99409 D4 -3.12709 -0.00002 -0.00251 -0.00180 -0.00432 -3.13140 D5 -1.04811 -0.00004 -0.00123 -0.00264 -0.00387 -1.05197 D6 1.06960 -0.00001 -0.00334 -0.00110 -0.00444 1.06516 D7 -1.07293 -0.00003 -0.00087 -0.00240 -0.00327 -1.07621 D8 1.00605 -0.00005 0.00041 -0.00323 -0.00283 1.00322 D9 3.12376 -0.00001 -0.00170 -0.00169 -0.00340 3.12036 D10 -1.14940 -0.00012 -0.02566 -0.01538 -0.04104 -1.19044 D11 3.01759 -0.00017 -0.02575 -0.01475 -0.04050 2.97709 D12 1.02208 -0.00006 -0.02900 -0.01325 -0.04225 0.97984 D13 1.54025 0.00005 -0.00111 0.00315 0.00205 1.54229 D14 -1.55237 0.00004 -0.00032 0.00265 0.00233 -1.55005 D15 -2.61491 -0.00001 -0.00035 0.00176 0.00141 -2.61350 D16 0.57566 -0.00002 0.00044 0.00125 0.00169 0.57735 D17 -0.56424 -0.00001 -0.00010 0.00225 0.00215 -0.56209 D18 2.62632 -0.00001 0.00069 0.00174 0.00243 2.62876 D19 3.13680 -0.00000 -0.00098 0.00026 -0.00072 3.13608 D20 0.01750 -0.00000 -0.00137 0.00052 -0.00085 0.01665 D21 0.00025 -0.00000 -0.00033 0.00022 -0.00010 0.00015 D22 -3.11904 0.00000 -0.00072 0.00048 -0.00024 -3.11928 D23 3.13234 0.00000 0.00046 0.00029 0.00075 3.13309 D24 -0.00253 -0.00000 0.00111 -0.00050 0.00061 -0.00192 D25 -0.01470 -0.00000 -0.00024 0.00033 0.00009 -0.01461 D26 3.13361 -0.00000 0.00042 -0.00046 -0.00005 3.13356 D27 -3.10056 -0.00001 -0.00040 0.00063 0.00024 -3.10032 D28 0.02761 -0.00000 0.00120 -0.00129 -0.00009 0.02752 D29 0.01879 -0.00001 0.00001 0.00037 0.00038 0.01917 D30 -3.13624 -0.00001 0.00160 -0.00155 0.00005 -3.13618 D31 -3.13276 0.00000 -0.00067 0.00128 0.00062 -3.13215 D32 -0.04115 0.00001 -0.00150 0.00179 0.00029 -0.04087 D33 -0.00557 0.00001 0.00102 -0.00076 0.00026 -0.00530 D34 3.08604 0.00002 0.00018 -0.00025 -0.00006 3.08598 D35 3.12183 -0.00001 0.00031 -0.00090 -0.00060 3.12123 D36 -0.03476 0.00000 -0.00013 -0.00004 -0.00017 -0.03493 D37 0.02933 -0.00001 0.00106 -0.00139 -0.00032 0.02901 D38 -3.12725 -0.00000 0.00063 -0.00053 0.00010 -3.12715 D39 0.00083 0.00001 -0.00013 0.00025 0.00011 0.00094 D40 3.13549 0.00001 -0.00082 0.00107 0.00025 3.13573 D41 -3.12461 0.00000 0.00033 -0.00068 -0.00034 -3.12495 D42 0.01005 0.00000 -0.00035 0.00014 -0.00021 0.00984 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.054173 0.001800 NO RMS Displacement 0.007041 0.001200 NO Predicted change in Energy=-6.340470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.000097 -5.031489 2.040208 2 6 0 7.281965 -4.842828 3.520206 3 8 0 6.650419 -6.347717 1.733981 4 8 0 2.728416 -1.989039 0.503995 5 6 0 3.611161 -2.708890 0.856286 6 7 0 4.934672 -2.270290 0.825178 7 6 0 6.046465 -2.936778 1.186607 8 34 0 7.654600 -2.085669 1.100142 9 7 0 5.856065 -4.205245 1.606562 10 6 0 4.580111 -4.738398 1.695973 11 6 0 3.485010 -4.068317 1.352887 12 1 0 7.840037 -4.713785 1.447158 13 1 0 8.132119 -5.451399 3.812950 14 1 0 7.518976 -3.807136 3.723382 15 1 0 5.076545 -1.332853 0.509760 16 1 0 4.545818 -5.744941 2.052599 17 1 0 2.508610 -4.501803 1.425105 18 1 0 6.424667 -5.144365 4.112694 19 1 0 7.405247 -6.908057 1.856327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518366 0.000000 3 O 1.395889 2.419534 0.000000 4 O 5.464770 6.162503 5.991081 0.000000 5 C 4.275632 5.012480 4.821670 1.192281 0.000000 6 N 3.656023 4.403511 4.516096 2.247181 1.394638 7 C 2.454764 3.256558 3.506977 3.517615 2.468147 8 Se 3.160689 3.687478 4.424385 4.963065 4.098447 9 N 1.476326 2.470169 2.288541 3.988661 2.800283 10 C 2.461856 3.261709 2.622504 3.522579 2.400592 11 C 3.708901 4.440045 3.919274 2.369905 1.452780 12 H 1.076171 2.150727 2.041370 5.868770 4.717215 13 H 2.144857 1.085735 2.705722 7.220604 6.058240 14 H 2.145076 1.081718 3.341656 6.051396 4.969648 15 H 4.440972 5.123142 5.396726 2.438098 2.039829 16 H 2.555906 3.233292 2.212285 4.450610 3.394460 17 H 4.564249 5.224046 4.545039 2.685283 2.180301 18 H 2.153847 1.084863 2.675313 6.053186 4.944851 19 H 1.928591 2.654970 0.948005 6.920859 5.747014 6 7 8 9 10 6 N 0.000000 7 C 1.345705 0.000000 8 Se 2.740018 1.821527 0.000000 9 N 2.281135 1.349676 2.825561 0.000000 10 C 2.641128 2.378127 4.104202 1.385751 0.000000 11 C 2.369155 2.805188 4.623878 2.388514 1.328895 12 H 3.846904 2.538216 2.657405 2.054304 3.269500 13 H 5.410167 4.191772 4.349194 3.406093 4.196037 14 H 4.176136 3.059582 3.140578 2.721156 3.689793 15 H 0.999202 1.992847 2.749846 3.171949 3.640231 16 H 3.705532 3.299647 4.895097 2.070353 1.068404 17 H 3.350424 3.875900 5.694253 3.365461 2.102489 18 H 4.613909 3.684897 4.465852 2.736047 3.067204 19 H 5.354987 4.250397 4.887680 3.125306 3.565743 11 12 13 14 15 11 C 0.000000 12 H 4.403609 0.000000 13 H 5.436952 2.495267 0.000000 14 H 4.686186 2.471091 1.757148 0.000000 15 H 3.275149 4.466128 6.100001 4.734439 0.000000 16 H 2.103801 3.504528 4.005816 3.922535 4.704098 17 H 1.070740 5.335684 6.182830 5.555934 4.180238 18 H 4.173248 3.048566 1.760542 1.771231 5.415366 19 H 4.866809 2.274047 2.545304 3.621401 6.190233 16 17 18 19 16 H 0.000000 17 H 2.467662 0.000000 18 H 2.852150 4.792861 0.000000 19 H 3.093169 5.472939 3.027101 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446152 1.359209 -0.173854 2 6 0 -2.029597 1.544881 1.215590 3 8 0 -1.361040 2.563307 -0.874861 4 8 0 3.677400 -0.515748 0.138351 5 6 0 2.587985 -0.035665 0.073322 6 7 0 1.459670 -0.852401 0.003580 7 6 0 0.165956 -0.488983 -0.068201 8 34 0 -1.116025 -1.782906 -0.083917 9 7 0 -0.065737 0.840102 -0.106633 10 6 0 0.980706 1.744786 -0.024111 11 6 0 2.255105 1.378429 0.063365 12 1 0 -2.011470 0.633579 -0.732441 13 1 0 -3.046831 1.916901 1.140382 14 1 0 -2.051469 0.597964 1.738069 15 1 0 1.631054 -1.836513 0.027147 16 1 0 0.681487 2.770094 -0.050528 17 1 0 3.048770 2.094859 0.120887 18 1 0 -1.443938 2.261164 1.782043 19 1 0 -2.235166 2.870428 -1.075596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9090564 0.7315420 0.4336368 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 915.1221022372 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000203 -0.000136 0.000483 Ang= 0.06 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.08155462 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101173 -0.000302904 -0.000128447 2 6 -0.000191054 0.000259515 0.000350476 3 8 0.000308453 -0.000225714 0.000333374 4 8 0.000287176 -0.000164533 0.000038811 5 6 -0.000785385 0.000096423 -0.000019905 6 7 0.000591804 0.000042528 -0.000014565 7 6 0.000016521 0.000091367 0.000040614 8 34 -0.000171348 -0.000179373 -0.000005788 9 7 0.000115718 0.000095873 -0.000201900 10 6 0.000043981 -0.000128343 0.000034300 11 6 -0.000112987 0.000212808 -0.000127688 12 1 -0.000114110 0.000208697 -0.000154292 13 1 0.000065273 -0.000026900 0.000026805 14 1 0.000044685 -0.000087536 0.000082132 15 1 -0.000064677 -0.000069050 0.000041270 16 1 0.000001994 0.000015933 -0.000017596 17 1 0.000141836 -0.000060834 0.000049491 18 1 0.000099471 -0.000051842 -0.000078764 19 1 -0.000378520 0.000273885 -0.000248328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785385 RMS 0.000203481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495323 RMS 0.000117604 Search for a local minimum. Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.11D-05 DEPred=-6.34D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 2.7739D+00 2.1812D-01 Trust test= 1.74D+00 RLast= 7.27D-02 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00067 0.00323 0.00688 0.01466 0.01796 Eigenvalues --- 0.01937 0.02052 0.02185 0.02311 0.02564 Eigenvalues --- 0.04843 0.05598 0.05705 0.05815 0.05904 Eigenvalues --- 0.06594 0.09589 0.15720 0.15830 0.15977 Eigenvalues --- 0.16005 0.16010 0.16222 0.16758 0.18647 Eigenvalues --- 0.19433 0.22110 0.22395 0.23918 0.24870 Eigenvalues --- 0.25184 0.25616 0.31541 0.34233 0.34728 Eigenvalues --- 0.34812 0.34884 0.35037 0.36689 0.37897 Eigenvalues --- 0.41438 0.42396 0.42926 0.43471 0.46694 Eigenvalues --- 0.47108 0.51183 0.54979 0.56559 0.73531 Eigenvalues --- 0.94713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-3.00327802D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22518 0.95802 -1.06163 -0.76773 -0.23283 RFO-DIIS coefs: -0.12101 Iteration 1 RMS(Cart)= 0.01325129 RMS(Int)= 0.00051206 Iteration 2 RMS(Cart)= 0.00051056 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86930 0.00039 -0.00251 0.00117 -0.00134 2.86795 R2 2.63785 -0.00005 0.00133 -0.00054 0.00079 2.63864 R3 2.78985 -0.00002 -0.00050 -0.00012 -0.00061 2.78924 R4 2.03367 0.00006 -0.00040 0.00026 -0.00014 2.03353 R5 2.05174 0.00007 -0.00103 0.00034 -0.00069 2.05105 R6 2.04415 -0.00006 0.00072 -0.00027 0.00045 2.04460 R7 2.05009 -0.00011 0.00053 -0.00029 0.00024 2.05033 R8 1.79147 -0.00050 0.00222 -0.00172 0.00050 1.79197 R9 2.25308 -0.00032 0.00113 -0.00054 0.00059 2.25368 R10 2.63548 0.00040 -0.00349 0.00125 -0.00223 2.63325 R11 2.74536 -0.00003 0.00067 0.00007 0.00074 2.74609 R12 2.54301 -0.00014 0.00110 -0.00027 0.00083 2.54384 R13 1.88822 -0.00009 0.00027 -0.00014 0.00013 1.88834 R14 3.44219 -0.00023 0.00195 -0.00133 0.00061 3.44280 R15 2.55052 -0.00018 -0.00043 -0.00023 -0.00066 2.54986 R16 2.61869 0.00000 0.00057 0.00006 0.00063 2.61932 R17 2.51125 0.00013 -0.00074 0.00020 -0.00053 2.51071 R18 2.01899 -0.00002 0.00010 0.00010 0.00019 2.01918 R19 2.02340 -0.00010 0.00055 -0.00024 0.00031 2.02371 A1 1.95789 -0.00008 -0.00013 -0.00046 -0.00059 1.95731 A2 1.93974 0.00017 -0.00129 0.00065 -0.00064 1.93910 A3 1.93433 0.00010 -0.00286 0.00161 -0.00125 1.93308 A4 1.84332 -0.00005 0.00235 -0.00096 0.00139 1.84471 A5 1.93156 0.00008 -0.00214 0.00168 -0.00047 1.93110 A6 1.85222 -0.00024 0.00455 -0.00275 0.00180 1.85402 A7 1.91615 -0.00002 0.00050 -0.00055 -0.00006 1.91609 A8 1.92061 0.00017 -0.00230 0.00119 -0.00111 1.91950 A9 1.92955 -0.00007 0.00123 -0.00058 0.00065 1.93020 A10 1.89068 -0.00008 0.00263 -0.00084 0.00180 1.89248 A11 1.89201 -0.00001 0.00005 -0.00033 -0.00027 1.89174 A12 1.91420 -0.00001 -0.00204 0.00107 -0.00097 1.91322 A13 1.90664 0.00010 -0.00106 0.00088 -0.00018 1.90646 A14 2.10152 -0.00000 0.00086 -0.00012 0.00072 2.10224 A15 2.21639 0.00014 -0.00272 0.00090 -0.00184 2.21455 A16 1.96526 -0.00014 0.00190 -0.00078 0.00111 1.96637 A17 2.24247 0.00002 -0.00101 0.00034 -0.00066 2.24181 A18 2.02287 -0.00006 0.00165 -0.00061 0.00103 2.02391 A19 2.01765 0.00004 -0.00063 0.00026 -0.00037 2.01728 A20 2.07742 0.00009 -0.00058 0.00039 -0.00021 2.07721 A21 2.01805 0.00006 -0.00005 0.00005 -0.00002 2.01803 A22 2.18762 -0.00015 0.00069 -0.00043 0.00024 2.18786 A23 2.10373 -0.00016 0.00156 -0.00036 0.00120 2.10494 A24 2.07059 0.00013 -0.00225 0.00039 -0.00186 2.06873 A25 2.10780 0.00002 0.00063 -0.00000 0.00063 2.10842 A26 2.15091 -0.00001 -0.00069 -0.00002 -0.00071 2.15020 A27 1.99715 0.00000 0.00024 -0.00018 0.00006 1.99721 A28 2.13503 0.00001 0.00045 0.00021 0.00066 2.13569 A29 2.08120 0.00005 -0.00077 0.00042 -0.00035 2.08086 A30 2.07267 0.00010 -0.00272 0.00097 -0.00176 2.07091 A31 2.12929 -0.00015 0.00349 -0.00139 0.00211 2.13140 D1 1.09253 0.00003 -0.00697 0.00150 -0.00547 1.08706 D2 -3.11122 0.00003 -0.00484 0.00086 -0.00398 -3.11520 D3 -0.99409 0.00009 -0.00812 0.00261 -0.00551 -0.99959 D4 -3.13140 0.00003 -0.00495 0.00042 -0.00453 -3.13593 D5 -1.05197 0.00003 -0.00282 -0.00022 -0.00304 -1.05501 D6 1.06516 0.00009 -0.00609 0.00153 -0.00456 1.06060 D7 -1.07621 -0.00009 -0.00192 -0.00157 -0.00349 -1.07970 D8 1.00322 -0.00009 0.00021 -0.00221 -0.00200 1.00122 D9 3.12036 -0.00003 -0.00307 -0.00046 -0.00352 3.11683 D10 -1.19044 -0.00010 -0.07924 -0.00136 -0.08061 -1.27105 D11 2.97709 -0.00023 -0.07911 -0.00127 -0.08039 2.89670 D12 0.97984 0.00004 -0.08469 0.00166 -0.08302 0.89682 D13 1.54229 0.00005 0.00081 0.00069 0.00151 1.54380 D14 -1.55005 0.00003 0.00213 -0.00005 0.00208 -1.54797 D15 -2.61350 0.00001 0.00141 -0.00010 0.00131 -2.61219 D16 0.57735 -0.00000 0.00272 -0.00084 0.00188 0.57923 D17 -0.56209 -0.00003 0.00218 0.00008 0.00227 -0.55982 D18 2.62876 -0.00004 0.00350 -0.00066 0.00285 2.63161 D19 3.13608 0.00002 -0.00162 0.00041 -0.00122 3.13486 D20 0.01665 0.00002 -0.00236 0.00079 -0.00157 0.01508 D21 0.00015 -0.00001 -0.00017 -0.00017 -0.00034 -0.00019 D22 -3.11928 -0.00001 -0.00091 0.00022 -0.00069 -3.11997 D23 3.13309 -0.00002 0.00174 -0.00063 0.00111 3.13420 D24 -0.00192 -0.00002 0.00189 -0.00077 0.00113 -0.00080 D25 -0.01461 0.00001 0.00019 -0.00001 0.00018 -0.01444 D26 3.13356 0.00001 0.00034 -0.00015 0.00019 3.13375 D27 -3.10032 -0.00003 0.00087 -0.00095 -0.00007 -3.10039 D28 0.02752 0.00001 0.00026 0.00000 0.00026 0.02778 D29 0.01917 -0.00003 0.00163 -0.00135 0.00029 0.01946 D30 -3.13618 0.00000 0.00102 -0.00039 0.00062 -3.13556 D31 -3.13215 -0.00001 0.00105 -0.00042 0.00063 -3.13151 D32 -0.04087 0.00000 -0.00037 0.00035 -0.00002 -0.04089 D33 -0.00530 0.00003 0.00037 0.00061 0.00099 -0.00432 D34 3.08598 0.00004 -0.00106 0.00138 0.00033 3.08631 D35 3.12123 0.00000 -0.00087 0.00019 -0.00068 3.12055 D36 -0.03493 -0.00000 -0.00057 0.00021 -0.00035 -0.03529 D37 0.02901 -0.00000 0.00042 -0.00054 -0.00012 0.02889 D38 -3.12715 -0.00001 0.00072 -0.00052 0.00020 -3.12695 D39 0.00094 -0.00000 -0.00033 0.00036 0.00003 0.00097 D40 3.13573 0.00000 -0.00051 0.00051 -0.00000 3.13573 D41 -3.12495 0.00000 -0.00065 0.00033 -0.00032 -3.12527 D42 0.00984 0.00001 -0.00083 0.00049 -0.00035 0.00949 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.107061 0.001800 NO RMS Displacement 0.013241 0.001200 NO Predicted change in Energy=-1.068306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.998272 -5.032602 2.046706 2 6 0 7.277239 -4.840706 3.526109 3 8 0 6.648713 -6.350015 1.743546 4 8 0 2.729866 -1.991554 0.502593 5 6 0 3.613512 -2.710447 0.855640 6 7 0 4.936031 -2.272792 0.822132 7 6 0 6.047700 -2.939286 1.185565 8 34 0 7.656735 -2.089596 1.095175 9 7 0 5.856319 -4.205857 1.609655 10 6 0 4.579931 -4.738422 1.701519 11 6 0 3.485625 -4.068487 1.356713 12 1 0 7.840816 -4.718076 1.455792 13 1 0 8.122888 -5.452921 3.822929 14 1 0 7.518043 -3.804922 3.725590 15 1 0 5.079077 -1.336693 0.503080 16 1 0 4.545414 -5.743783 2.061745 17 1 0 2.507766 -4.498924 1.429828 18 1 0 6.416948 -5.135247 4.118010 19 1 0 7.420105 -6.898671 1.799673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517656 0.000000 3 O 1.396308 2.418799 0.000000 4 O 5.463657 6.159377 5.991119 0.000000 5 C 4.274065 5.009222 4.821543 1.192594 0.000000 6 N 3.656360 4.403059 4.517304 2.246857 1.393457 7 C 2.455019 3.256580 3.507938 3.517481 2.467081 8 Se 3.162320 3.690808 4.425795 4.963346 4.097619 9 N 1.476001 2.468774 2.289810 3.987910 2.799101 10 C 2.460501 3.258076 2.622758 3.522137 2.400449 11 C 3.707330 4.436095 3.919201 2.369461 1.453169 12 H 1.076097 2.149156 2.041356 5.870632 4.718141 13 H 2.143922 1.085371 2.702185 7.217367 6.054786 14 H 2.143831 1.081956 3.340917 6.050012 4.967881 15 H 4.441377 5.123352 5.397769 2.438778 2.039456 16 H 2.553922 3.228433 2.211930 4.450438 3.394740 17 H 4.563989 5.221024 4.546692 2.682536 2.179683 18 H 2.153781 1.084989 2.677210 6.045545 4.937809 19 H 1.929037 2.690021 0.948271 6.910901 5.737819 6 7 8 9 10 6 N 0.000000 7 C 1.346145 0.000000 8 Se 2.740500 1.821850 0.000000 9 N 2.281197 1.349326 2.825730 0.000000 10 C 2.641867 2.378538 4.104955 1.386084 0.000000 11 C 2.369383 2.805105 4.624130 2.388104 1.328612 12 H 3.849508 2.540154 2.659481 2.055303 3.270193 13 H 5.410551 4.192905 4.355445 3.404569 4.190875 14 H 4.176634 3.059895 3.143351 2.720157 3.687924 15 H 0.999269 1.993068 2.749865 3.171863 3.641039 16 H 3.706347 3.299963 4.895678 2.070767 1.068506 17 H 3.349841 3.875986 5.694624 3.366160 2.103579 18 H 4.609726 3.682095 4.466609 2.733114 3.061295 19 H 5.340877 4.235251 4.866160 3.119741 3.569719 11 12 13 14 15 11 C 0.000000 12 H 4.404483 0.000000 13 H 5.431675 2.494574 0.000000 14 H 4.684168 2.467795 1.758185 0.000000 15 H 3.275741 4.468626 6.101600 4.735533 0.000000 16 H 2.104006 3.504130 3.998086 3.919705 4.704964 17 H 1.070902 5.337614 6.177916 5.554731 4.179739 18 H 4.165980 3.047759 1.760176 1.770923 5.411713 19 H 4.866856 2.247275 2.584118 3.645550 6.172290 16 17 18 19 16 H 0.000000 17 H 2.470021 0.000000 18 H 2.846257 4.786746 0.000000 19 H 3.109066 5.479658 3.080694 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443469 1.362743 -0.171089 2 6 0 -2.022662 1.551368 1.218960 3 8 0 -1.358023 2.566486 -0.873498 4 8 0 3.676096 -0.520446 0.137447 5 6 0 2.586527 -0.039978 0.072095 6 7 0 1.458362 -0.854939 0.002780 7 6 0 0.164756 -0.489308 -0.067957 8 34 0 -1.119237 -1.781693 -0.083572 9 7 0 -0.064750 0.839816 -0.105849 10 6 0 0.982907 1.743656 -0.023877 11 6 0 2.256462 1.375179 0.062676 12 1 0 -2.013663 0.638856 -0.726832 13 1 0 -3.037048 1.930472 1.145949 14 1 0 -2.048340 0.603741 1.740470 15 1 0 1.627862 -1.839468 0.025377 16 1 0 0.684707 2.769384 -0.049651 17 1 0 3.053013 2.088665 0.119905 18 1 0 -1.431234 2.263056 1.785454 19 1 0 -2.228244 2.838459 -1.134196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9085424 0.7316212 0.4336925 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 915.0788019115 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000243 -0.000189 0.000828 Ang= 0.10 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.08156667 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275122 -0.000758715 -0.000215790 2 6 -0.000395910 0.000546267 0.000709013 3 8 0.000808147 -0.000266173 0.000454201 4 8 0.000653577 -0.000312837 0.000039678 5 6 -0.001938869 0.000058375 0.000061638 6 7 0.001492544 0.000085750 0.000000630 7 6 -0.000066261 0.000255099 -0.000026210 8 34 -0.000290300 -0.000335877 0.000004018 9 7 -0.000036517 0.000151211 -0.000321894 10 6 0.000232898 -0.000196236 0.000060140 11 6 -0.000297634 0.000565649 -0.000346167 12 1 -0.000254368 0.000416249 -0.000356287 13 1 0.000172129 -0.000069871 0.000044694 14 1 0.000100589 -0.000213187 0.000151495 15 1 -0.000153252 -0.000114016 0.000081650 16 1 -0.000026370 0.000046997 -0.000037004 17 1 0.000339569 -0.000160887 0.000122943 18 1 0.000182381 -0.000123341 -0.000185512 19 1 -0.000797475 0.000425541 -0.000241236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938869 RMS 0.000454523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001043107 RMS 0.000251226 Search for a local minimum. Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.21D-05 DEPred=-1.07D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.7739D+00 4.2521D-01 Trust test= 1.13D+00 RLast= 1.42D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00331 0.00682 0.01466 0.01797 Eigenvalues --- 0.01938 0.02050 0.02186 0.02310 0.02563 Eigenvalues --- 0.04763 0.05577 0.05697 0.05824 0.06014 Eigenvalues --- 0.06631 0.09555 0.15741 0.15859 0.16004 Eigenvalues --- 0.16010 0.16079 0.16223 0.16990 0.18575 Eigenvalues --- 0.19687 0.22117 0.22344 0.23960 0.24869 Eigenvalues --- 0.25494 0.25603 0.31498 0.34241 0.34749 Eigenvalues --- 0.34820 0.34984 0.35049 0.36692 0.37947 Eigenvalues --- 0.41481 0.42618 0.43046 0.43655 0.46700 Eigenvalues --- 0.47338 0.52050 0.54379 0.56634 0.75254 Eigenvalues --- 0.94564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-2.33744226D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.02313 -2.00000 1.00043 -0.02355 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01974906 RMS(Int)= 0.00124337 Iteration 2 RMS(Cart)= 0.00124709 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86795 0.00073 -0.00038 -0.00037 -0.00075 2.86720 R2 2.63864 -0.00020 0.00060 -0.00002 0.00059 2.63922 R3 2.78924 0.00020 -0.00022 0.00053 0.00031 2.78955 R4 2.03353 0.00012 -0.00015 -0.00004 -0.00019 2.03334 R5 2.05105 0.00019 -0.00039 -0.00030 -0.00069 2.05037 R6 2.04460 -0.00015 0.00024 0.00002 0.00026 2.04486 R7 2.05033 -0.00021 0.00006 -0.00005 0.00000 2.05034 R8 1.79197 -0.00091 0.00032 -0.00095 -0.00063 1.79135 R9 2.25368 -0.00068 0.00025 -0.00006 0.00019 2.25386 R10 2.63325 0.00104 -0.00111 -0.00036 -0.00147 2.63178 R11 2.74609 -0.00016 0.00029 0.00040 0.00069 2.74678 R12 2.54384 -0.00035 0.00034 0.00028 0.00062 2.54446 R13 1.88834 -0.00015 -0.00004 -0.00007 -0.00011 1.88823 R14 3.44280 -0.00041 0.00021 -0.00017 0.00005 3.44285 R15 2.54986 -0.00027 -0.00034 -0.00064 -0.00098 2.54888 R16 2.61932 -0.00008 0.00026 0.00036 0.00062 2.61994 R17 2.51071 0.00034 -0.00022 -0.00015 -0.00036 2.51035 R18 2.01918 -0.00006 -0.00003 0.00015 0.00012 2.01931 R19 2.02371 -0.00024 0.00014 0.00004 0.00017 2.02389 A1 1.95731 -0.00026 -0.00008 -0.00209 -0.00217 1.95513 A2 1.93910 0.00031 -0.00028 -0.00026 -0.00053 1.93856 A3 1.93308 0.00025 -0.00072 0.00049 -0.00022 1.93285 A4 1.84471 0.00001 0.00106 0.00166 0.00273 1.84744 A5 1.93110 0.00016 -0.00044 0.00095 0.00051 1.93161 A6 1.85402 -0.00049 0.00056 -0.00063 -0.00008 1.85394 A7 1.91609 -0.00006 0.00005 -0.00105 -0.00100 1.91509 A8 1.91950 0.00035 -0.00033 0.00037 0.00003 1.91953 A9 1.93020 -0.00018 0.00039 -0.00026 0.00013 1.93033 A10 1.89248 -0.00015 0.00103 0.00117 0.00220 1.89468 A11 1.89174 0.00002 -0.00029 -0.00042 -0.00072 1.89102 A12 1.91322 0.00002 -0.00083 0.00022 -0.00061 1.91261 A13 1.90646 0.00028 0.00007 0.00159 0.00166 1.90812 A14 2.10224 -0.00005 0.00039 0.00033 0.00072 2.10296 A15 2.21455 0.00040 -0.00097 -0.00043 -0.00141 2.21315 A16 1.96637 -0.00035 0.00058 0.00010 0.00068 1.96705 A17 2.24181 0.00005 -0.00036 -0.00019 -0.00055 2.24126 A18 2.02391 -0.00015 0.00052 0.00018 0.00070 2.02461 A19 2.01728 0.00009 -0.00015 0.00001 -0.00014 2.01714 A20 2.07721 0.00018 -0.00018 -0.00009 -0.00027 2.07693 A21 2.01803 0.00014 0.00005 0.00013 0.00018 2.01821 A22 2.18786 -0.00032 0.00013 -0.00002 0.00011 2.18798 A23 2.10494 -0.00038 0.00061 0.00099 0.00160 2.10654 A24 2.06873 0.00038 -0.00086 -0.00123 -0.00209 2.06664 A25 2.10842 0.00000 0.00024 0.00023 0.00047 2.10890 A26 2.15020 0.00004 -0.00031 -0.00029 -0.00060 2.14960 A27 1.99721 0.00001 0.00007 -0.00010 -0.00002 1.99719 A28 2.13569 -0.00005 0.00023 0.00039 0.00062 2.13631 A29 2.08086 0.00011 -0.00021 0.00002 -0.00019 2.08067 A30 2.07091 0.00026 -0.00089 -0.00026 -0.00115 2.06976 A31 2.13140 -0.00037 0.00110 0.00024 0.00134 2.13274 D1 1.08706 0.00003 -0.00157 -0.00256 -0.00412 1.08294 D2 -3.11520 0.00002 -0.00048 -0.00154 -0.00202 -3.11723 D3 -0.99959 0.00016 -0.00149 -0.00120 -0.00268 -1.00228 D4 -3.13593 0.00009 -0.00047 -0.00199 -0.00246 -3.13839 D5 -1.05501 0.00008 0.00062 -0.00098 -0.00036 -1.05537 D6 1.06060 0.00021 -0.00038 -0.00064 -0.00102 1.05958 D7 -1.07970 -0.00017 -0.00040 -0.00263 -0.00303 -1.08273 D8 1.00122 -0.00018 0.00069 -0.00162 -0.00093 1.00029 D9 3.11683 -0.00004 -0.00032 -0.00127 -0.00159 3.11524 D10 -1.27105 -0.00009 -0.04260 -0.08258 -0.12517 -1.39622 D11 2.89670 -0.00033 -0.04290 -0.08213 -0.12503 2.77167 D12 0.89682 0.00016 -0.04392 -0.08275 -0.12667 0.77014 D13 1.54380 0.00012 -0.00047 0.00180 0.00133 1.54513 D14 -1.54797 0.00010 -0.00014 0.00179 0.00165 -1.54632 D15 -2.61219 -0.00001 -0.00006 0.00017 0.00010 -2.61209 D16 0.57923 -0.00003 0.00027 0.00015 0.00042 0.57965 D17 -0.55982 -0.00005 0.00021 0.00175 0.00195 -0.55786 D18 2.63161 -0.00007 0.00054 0.00173 0.00227 2.63388 D19 3.13486 0.00006 -0.00060 -0.00053 -0.00113 3.13373 D20 0.01508 0.00006 -0.00083 -0.00060 -0.00143 0.01365 D21 -0.00019 -0.00003 -0.00022 -0.00023 -0.00045 -0.00064 D22 -3.11997 -0.00002 -0.00045 -0.00030 -0.00074 -3.12072 D23 3.13420 -0.00006 0.00045 0.00038 0.00083 3.13504 D24 -0.00080 -0.00007 0.00062 0.00022 0.00083 0.00004 D25 -0.01444 0.00004 0.00005 0.00006 0.00011 -0.01433 D26 3.13375 0.00002 0.00021 -0.00010 0.00011 3.13386 D27 -3.10039 -0.00004 -0.00033 -0.00127 -0.00160 -3.10199 D28 0.02778 0.00001 0.00036 0.00001 0.00037 0.02815 D29 0.01946 -0.00005 -0.00009 -0.00120 -0.00129 0.01817 D30 -3.13556 -0.00000 0.00060 0.00008 0.00068 -3.13488 D31 -3.13151 -0.00002 0.00003 0.00041 0.00044 -3.13108 D32 -0.04089 0.00001 -0.00034 0.00038 0.00004 -0.04085 D33 -0.00432 0.00004 0.00077 0.00178 0.00255 -0.00177 D34 3.08631 0.00007 0.00040 0.00175 0.00215 3.08846 D35 3.12055 -0.00000 -0.00011 -0.00054 -0.00065 3.11990 D36 -0.03529 -0.00001 -0.00019 -0.00027 -0.00046 -0.03574 D37 0.02889 -0.00001 0.00021 -0.00057 -0.00036 0.02853 D38 -3.12695 -0.00002 0.00013 -0.00030 -0.00017 -3.12712 D39 0.00097 -0.00001 -0.00006 0.00032 0.00027 0.00124 D40 3.13573 0.00000 -0.00023 0.00049 0.00026 3.13599 D41 -3.12527 -0.00001 0.00003 0.00004 0.00007 -3.12520 D42 0.00949 0.00001 -0.00015 0.00021 0.00006 0.00955 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.164926 0.001800 NO RMS Displacement 0.019710 0.001200 NO Predicted change in Energy=-1.183058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.996230 -5.034362 2.057287 2 6 0 7.272069 -4.837061 3.536156 3 8 0 6.647084 -6.353820 1.761197 4 8 0 2.732558 -1.995158 0.498177 5 6 0 3.616367 -2.712812 0.853665 6 7 0 4.938519 -2.276719 0.817779 7 6 0 6.049503 -2.943016 1.184862 8 34 0 7.659805 -2.096422 1.087703 9 7 0 5.856703 -4.206804 1.614916 10 6 0 4.579660 -4.738217 1.709274 11 6 0 3.486395 -4.068612 1.361280 12 1 0 7.840576 -4.723312 1.467290 13 1 0 8.114072 -5.451762 3.836847 14 1 0 7.514821 -3.800894 3.731997 15 1 0 5.083041 -1.342643 0.493694 16 1 0 4.544490 -5.741892 2.074300 17 1 0 2.507322 -4.496257 1.435881 18 1 0 6.409536 -5.126525 4.127299 19 1 0 7.432248 -6.882711 1.712398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517257 0.000000 3 O 1.396617 2.416949 0.000000 4 O 5.463194 6.157345 5.993052 0.000000 5 C 4.273380 5.007230 4.823463 1.192694 0.000000 6 N 3.657205 4.403451 4.520175 2.246705 1.392677 7 C 2.455839 3.257401 3.510392 3.517399 2.466341 8 Se 3.164162 3.695452 4.427712 4.963422 4.096841 9 N 1.476166 2.468127 2.292548 3.987326 2.798325 10 C 2.459395 3.255202 2.624331 3.521777 2.400472 11 C 3.706216 4.433050 3.920722 2.369057 1.453534 12 H 1.075997 2.148568 2.041901 5.871444 4.718325 13 H 2.142576 1.085008 2.697052 7.214952 6.052320 14 H 2.143604 1.082093 3.339828 6.048827 4.966554 15 H 4.442286 5.124390 5.400434 2.439378 2.039137 16 H 2.551845 3.224195 2.212101 4.450312 3.395097 17 H 4.563551 5.218249 4.549066 2.680582 2.179365 18 H 2.153522 1.084991 2.676028 6.041205 4.934013 19 H 1.930143 2.745257 0.947940 6.888367 5.717204 6 7 8 9 10 6 N 0.000000 7 C 1.346472 0.000000 8 Se 2.740578 1.821876 0.000000 9 N 2.281166 1.348807 2.825393 0.000000 10 C 2.642445 2.378696 4.105207 1.386414 0.000000 11 C 2.369586 2.804927 4.624038 2.387842 1.328419 12 H 3.850924 2.541095 2.660323 2.055316 3.269916 13 H 5.411082 4.193958 4.361475 3.403324 4.186620 14 H 4.177692 3.061211 3.149371 2.719587 3.685804 15 H 0.999208 1.993227 2.749680 3.171610 3.641559 16 H 3.706956 3.299981 4.895714 2.071094 1.068571 17 H 3.349495 3.875902 5.694604 3.366629 2.104251 18 H 4.608493 3.681749 4.470330 2.731956 3.057135 19 H 5.313586 4.208501 4.832245 3.106819 3.568771 11 12 13 14 15 11 C 0.000000 12 H 4.404403 0.000000 13 H 5.427424 2.494041 0.000000 14 H 4.681900 2.466956 1.759392 0.000000 15 H 3.276110 4.469990 6.103170 4.737421 0.000000 16 H 2.104240 3.502877 3.991575 3.916414 4.705502 17 H 1.070994 5.338177 6.173595 5.552542 4.179393 18 H 4.161105 3.047312 1.759428 1.770654 5.411140 19 H 4.859238 2.211292 2.650620 3.685539 6.139737 16 17 18 19 16 H 0.000000 17 H 2.471688 0.000000 18 H 2.841105 4.782075 0.000000 19 H 3.125954 5.479646 3.156245 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441972 1.365829 -0.167494 2 6 0 -2.016878 1.557709 1.223453 3 8 0 -1.358302 2.569874 -0.870214 4 8 0 3.675187 -0.523360 0.136051 5 6 0 2.585468 -0.042970 0.070809 6 7 0 1.457366 -0.856787 0.002708 7 6 0 0.163788 -0.489564 -0.066518 8 34 0 -1.121266 -1.780914 -0.083390 9 7 0 -0.064360 0.839268 -0.104388 10 6 0 0.984120 1.742798 -0.023979 11 6 0 2.257163 1.372970 0.061398 12 1 0 -2.015284 0.642367 -0.720381 13 1 0 -3.029146 1.941625 1.151585 14 1 0 -2.044057 0.610652 1.746203 15 1 0 1.625622 -1.841482 0.024675 16 1 0 0.686393 2.768729 -0.049805 17 1 0 3.055589 2.084567 0.117735 18 1 0 -1.421582 2.267757 1.787951 19 1 0 -2.210733 2.786738 -1.223656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9078269 0.7316618 0.4337361 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 915.0147858170 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000361 -0.000173 0.000538 Ang= 0.08 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.08159774 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000359823 -0.001094572 -0.000228542 2 6 -0.000478015 0.000643093 0.000775993 3 8 0.000977122 -0.000010998 0.000577580 4 8 0.000773238 -0.000273867 -0.000047156 5 6 -0.002565452 -0.000142378 0.000266705 6 7 0.001988592 0.000056145 0.000074241 7 6 -0.000171344 0.000341417 -0.000241554 8 34 -0.000219576 -0.000396069 0.000074441 9 7 -0.000412777 0.000172449 -0.000312436 10 6 0.000496005 -0.000116659 0.000045485 11 6 -0.000417461 0.000779269 -0.000507901 12 1 -0.000259994 0.000470069 -0.000402410 13 1 0.000227136 -0.000083233 0.000031244 14 1 0.000127550 -0.000248161 0.000164399 15 1 -0.000191123 -0.000052283 0.000072230 16 1 -0.000083455 0.000040314 -0.000031334 17 1 0.000450298 -0.000222836 0.000164752 18 1 0.000171847 -0.000162938 -0.000251140 19 1 -0.000772414 0.000301239 -0.000224598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565452 RMS 0.000578004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001455284 RMS 0.000318265 Search for a local minimum. Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -3.11D-05 DEPred=-1.18D-05 R= 2.63D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 2.7739D+00 6.5366D-01 Trust test= 2.63D+00 RLast= 2.18D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- -0.00305 0.00039 0.00569 0.00851 0.01470 Eigenvalues --- 0.01814 0.02000 0.02084 0.02187 0.02323 Eigenvalues --- 0.02587 0.05168 0.05660 0.05738 0.05877 Eigenvalues --- 0.06346 0.07109 0.11003 0.15786 0.15871 Eigenvalues --- 0.16006 0.16023 0.16178 0.16227 0.17660 Eigenvalues --- 0.18745 0.21327 0.22454 0.22573 0.24433 Eigenvalues --- 0.24904 0.25632 0.28925 0.33900 0.34242 Eigenvalues --- 0.34780 0.34828 0.35080 0.35889 0.37364 Eigenvalues --- 0.38358 0.41599 0.42851 0.43348 0.44542 Eigenvalues --- 0.46877 0.49338 0.53931 0.56987 0.57658 Eigenvalues --- 0.84891 Use linear search instead of GDIIS. RFO step: Lambda=-3.79961285D-03 EMin=-3.04530415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12653319 RMS(Int)= 0.02313562 Iteration 2 RMS(Cart)= 0.03134682 RMS(Int)= 0.00210876 Iteration 3 RMS(Cart)= 0.00109317 RMS(Int)= 0.00178531 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00178531 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00178531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86720 0.00073 0.00000 0.12186 0.12186 2.98906 R2 2.63922 -0.00040 0.00000 -0.05474 -0.05474 2.58448 R3 2.78955 0.00051 0.00000 0.10351 0.10351 2.89306 R4 2.03334 0.00015 0.00000 0.00286 0.00286 2.03620 R5 2.05037 0.00023 0.00000 0.03346 0.03346 2.08383 R6 2.04486 -0.00018 0.00000 -0.03762 -0.03762 2.00724 R7 2.05034 -0.00023 0.00000 -0.03512 -0.03512 2.01522 R8 1.79135 -0.00080 0.00000 -0.13320 -0.13320 1.65814 R9 2.25386 -0.00072 0.00000 -0.06760 -0.06760 2.18626 R10 2.63178 0.00146 0.00000 0.17554 0.17567 2.80745 R11 2.74678 -0.00026 0.00000 -0.03644 -0.03607 2.71071 R12 2.54446 -0.00045 0.00000 -0.05806 -0.05824 2.48623 R13 1.88823 -0.00010 0.00000 -0.02964 -0.02964 1.85859 R14 3.44285 -0.00038 0.00000 -0.08571 -0.08571 3.35714 R15 2.54888 -0.00028 0.00000 -0.00013 -0.00054 2.54834 R16 2.61994 -0.00022 0.00000 -0.02713 -0.02728 2.59266 R17 2.51035 0.00048 0.00000 0.03997 0.04017 2.55052 R18 2.01931 -0.00005 0.00000 -0.01504 -0.01504 2.00427 R19 2.02389 -0.00031 0.00000 -0.02692 -0.02692 1.99697 A1 1.95513 -0.00039 0.00000 -0.10848 -0.10975 1.84538 A2 1.93856 0.00029 0.00000 0.04263 0.04467 1.98324 A3 1.93285 0.00031 0.00000 0.15313 0.15252 2.08537 A4 1.84744 0.00018 0.00000 0.04506 0.04676 1.89420 A5 1.93161 0.00017 0.00000 0.11463 0.11305 2.04466 A6 1.85394 -0.00058 0.00000 -0.25934 -0.25609 1.59785 A7 1.91509 -0.00009 0.00000 -0.08079 -0.08222 1.83287 A8 1.91953 0.00041 0.00000 0.15190 0.15207 2.07160 A9 1.93033 -0.00027 0.00000 -0.07225 -0.07712 1.85321 A10 1.89468 -0.00017 0.00000 -0.04553 -0.04221 1.85246 A11 1.89102 0.00007 0.00000 -0.03035 -0.03937 1.85165 A12 1.91261 0.00006 0.00000 0.07456 0.07222 1.98483 A13 1.90812 0.00042 0.00000 0.17358 0.17358 2.08170 A14 2.10296 -0.00014 0.00000 -0.03210 -0.03303 2.06993 A15 2.21315 0.00060 0.00000 0.12412 0.12268 2.33583 A16 1.96705 -0.00046 0.00000 -0.09160 -0.09096 1.87609 A17 2.24126 0.00006 0.00000 0.04158 0.04203 2.28329 A18 2.02461 -0.00019 0.00000 -0.07954 -0.07981 1.94480 A19 2.01714 0.00014 0.00000 0.03758 0.03719 2.05433 A20 2.07693 0.00035 0.00000 0.00379 0.00111 2.07804 A21 2.01821 0.00017 0.00000 0.01788 0.01538 2.03359 A22 2.18798 -0.00052 0.00000 -0.02027 -0.02262 2.16535 A23 2.10654 -0.00065 0.00000 -0.01318 -0.01343 2.09311 A24 2.06664 0.00065 0.00000 0.05598 0.05574 2.12238 A25 2.10890 0.00000 0.00000 -0.04095 -0.04124 2.06766 A26 2.14960 0.00009 0.00000 0.04190 0.04238 2.19198 A27 1.99719 0.00004 0.00000 -0.01284 -0.01328 1.98391 A28 2.13631 -0.00013 0.00000 -0.02943 -0.02985 2.10646 A29 2.08067 0.00014 0.00000 0.03103 0.03214 2.11280 A30 2.06976 0.00036 0.00000 0.13704 0.13649 2.20625 A31 2.13274 -0.00050 0.00000 -0.16807 -0.16864 1.96410 D1 1.08294 -0.00001 0.00000 0.16369 0.16805 1.25099 D2 -3.11723 -0.00003 0.00000 0.15126 0.15067 -2.96656 D3 -1.00228 0.00013 0.00000 0.29761 0.29629 -0.70599 D4 -3.13839 0.00015 0.00000 0.17799 0.18179 -2.95660 D5 -1.05537 0.00013 0.00000 0.16556 0.16441 -0.89096 D6 1.05958 0.00030 0.00000 0.31191 0.31003 1.36961 D7 -1.08273 -0.00019 0.00000 -0.02040 -0.01793 -1.10066 D8 1.00029 -0.00020 0.00000 -0.03283 -0.03531 0.96498 D9 3.11524 -0.00004 0.00000 0.11352 0.11031 -3.05764 D10 -1.39622 -0.00013 0.00000 -0.29746 -0.29799 -1.69421 D11 2.77167 -0.00037 0.00000 -0.31608 -0.31638 2.45529 D12 0.77014 0.00012 0.00000 -0.09188 -0.09104 0.67911 D13 1.54513 0.00015 0.00000 -0.01767 -0.01748 1.52765 D14 -1.54632 0.00013 0.00000 -0.05834 -0.05879 -1.60510 D15 -2.61209 -0.00005 0.00000 -0.09671 -0.09601 -2.70810 D16 0.57965 -0.00007 0.00000 -0.13737 -0.13732 0.44233 D17 -0.55786 -0.00004 0.00000 -0.06683 -0.06675 -0.62461 D18 2.63388 -0.00006 0.00000 -0.10749 -0.10806 2.52582 D19 3.13373 0.00010 0.00000 0.05496 0.05159 -3.09787 D20 0.01365 0.00010 0.00000 0.07757 0.07397 0.08762 D21 -0.00064 -0.00004 0.00000 -0.00427 -0.00364 -0.00428 D22 -3.12072 -0.00003 0.00000 0.01834 0.01874 -3.10197 D23 3.13504 -0.00008 0.00000 -0.07168 -0.07503 3.06000 D24 0.00004 -0.00011 0.00000 -0.07118 -0.07351 -0.07347 D25 -0.01433 0.00007 0.00000 -0.00880 -0.00882 -0.02315 D26 3.13386 0.00004 0.00000 -0.00831 -0.00730 3.12656 D27 -3.10199 -0.00001 0.00000 -0.11522 -0.11583 3.06537 D28 0.02815 -0.00002 0.00000 0.01061 0.01013 0.03828 D29 0.01817 -0.00002 0.00000 -0.13896 -0.14054 -0.12238 D30 -3.13488 -0.00002 0.00000 -0.01314 -0.01458 3.13372 D31 -3.13108 0.00001 0.00000 -0.04698 -0.04530 3.10681 D32 -0.04085 0.00005 0.00000 -0.00251 -0.00250 -0.04335 D33 -0.00177 0.00001 0.00000 0.08817 0.08784 0.08607 D34 3.08846 0.00005 0.00000 0.13264 0.13064 -3.06409 D35 3.11990 -0.00002 0.00000 0.03159 0.03209 -3.13119 D36 -0.03574 -0.00003 0.00000 0.00225 0.00210 -0.03364 D37 0.02853 -0.00002 0.00000 -0.00996 -0.00941 0.01911 D38 -3.12712 -0.00003 0.00000 -0.03931 -0.03940 3.11666 D39 0.00124 -0.00004 0.00000 0.01602 0.01608 0.01732 D40 3.13599 -0.00000 0.00000 0.01675 0.01585 -3.13135 D41 -3.12520 -0.00003 0.00000 0.04747 0.04783 -3.07737 D42 0.00955 -0.00000 0.00000 0.04820 0.04760 0.05715 Item Value Threshold Converged? Maximum Force 0.001455 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.566713 0.001800 NO RMS Displacement 0.150038 0.001200 NO Predicted change in Energy=-3.317578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.011018 -5.032612 2.108017 2 6 0 7.374385 -4.846688 3.636188 3 8 0 6.686479 -6.353151 1.962015 4 8 0 2.753308 -1.934313 0.316396 5 6 0 3.522159 -2.670446 0.769655 6 7 0 4.952410 -2.270435 0.808317 7 6 0 6.017287 -2.923525 1.221186 8 34 0 7.618176 -2.180962 1.016777 9 7 0 5.819619 -4.185633 1.653070 10 6 0 4.537842 -4.674092 1.680969 11 6 0 3.433322 -4.004371 1.289642 12 1 0 7.646254 -4.596228 1.354973 13 1 0 8.345833 -5.352963 3.762510 14 1 0 7.503225 -3.862225 4.013641 15 1 0 5.075559 -1.346026 0.495870 16 1 0 4.472669 -5.680249 2.010056 17 1 0 2.551077 -4.573803 1.408437 18 1 0 6.665646 -5.426417 4.182837 19 1 0 7.294733 -6.914860 1.671443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581743 0.000000 3 O 1.367650 2.354889 0.000000 4 O 5.562145 6.391971 6.140360 0.000000 5 C 4.420767 5.271877 4.999696 1.156921 0.000000 6 N 3.681943 4.527681 4.583294 2.278380 1.485639 7 C 2.494437 3.372314 3.571971 3.528561 2.548253 8 Se 3.113094 3.745243 4.378207 4.921211 4.132557 9 N 1.530942 2.605197 2.354789 4.032046 2.890421 10 C 2.535252 3.449441 2.741325 3.543023 2.424191 11 C 3.811421 4.663449 4.068401 2.386371 1.434445 12 H 1.077511 2.310970 2.091996 5.666159 4.589052 13 H 2.149815 1.102716 2.644923 7.405350 6.278608 14 H 2.289864 1.062185 3.328807 6.320457 5.271876 15 H 4.464967 5.234580 5.460398 2.402321 2.059636 16 H 2.621497 3.429152 2.314315 4.456089 3.391310 17 H 4.537730 5.319929 4.535865 2.863626 2.230204 18 H 2.139917 1.066406 2.406517 6.515408 5.396916 19 H 1.952934 2.853752 0.877452 6.875067 5.749834 6 7 8 9 10 6 N 0.000000 7 C 1.315656 0.000000 8 Se 2.675401 1.776522 0.000000 9 N 2.265754 1.348522 2.767378 0.000000 10 C 2.590551 2.337657 4.018122 1.371977 0.000000 11 C 2.354960 2.801747 4.572995 2.420609 1.349677 12 H 3.600686 2.338668 2.438991 1.895797 3.126429 13 H 5.453857 4.216945 4.257949 3.492014 4.392548 14 H 4.394833 3.299542 3.438176 2.917434 3.859272 15 H 0.983525 1.975206 2.726420 3.155329 3.573461 16 H 3.647076 3.256944 4.808932 2.043426 1.060613 17 H 3.381131 3.843578 5.617347 3.300589 2.007877 18 H 4.927756 3.931439 4.632950 2.941944 3.369404 19 H 5.272774 4.214897 4.789885 3.102415 3.552686 11 12 13 14 15 11 C 0.000000 12 H 4.254805 0.000000 13 H 5.662733 2.618834 0.000000 14 H 4.899437 2.761835 1.730709 0.000000 15 H 3.223944 4.232062 6.117285 4.959792 0.000000 16 H 2.099478 3.416998 4.263755 4.062491 4.630521 17 H 1.056750 5.095507 6.303011 5.640674 4.198135 18 H 4.565163 3.106062 1.733522 1.782375 5.724657 19 H 4.850486 2.366384 2.813698 3.853302 6.108897 16 17 18 19 16 H 0.000000 17 H 2.297539 0.000000 18 H 3.097508 5.035268 0.000000 19 H 3.098865 5.296413 2.986355 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666671 1.123377 -0.193035 2 6 0 -2.398673 1.265418 1.201923 3 8 0 -1.812441 2.333568 -0.813242 4 8 0 3.753063 -0.088534 0.115527 5 6 0 2.669868 0.317710 0.104461 6 7 0 1.546190 -0.653868 0.081972 7 6 0 0.245714 -0.463572 0.022809 8 34 0 -0.827813 -1.873272 -0.104931 9 7 0 -0.171899 0.815063 -0.073109 10 6 0 0.768572 1.813707 -0.049709 11 6 0 2.103095 1.633942 0.041738 12 1 0 -1.830425 0.241773 -0.790519 13 1 0 -3.474110 1.288185 0.959228 14 1 0 -2.275061 0.495753 1.923431 15 1 0 1.869839 -1.579412 0.159050 16 1 0 0.359283 2.786579 -0.154111 17 1 0 2.634959 2.547031 0.052290 18 1 0 -2.157279 2.238052 1.566524 19 1 0 -2.458008 2.441147 -1.397701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9173600 0.7186792 0.4300397 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 915.1394881552 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.53D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997418 0.002296 0.005905 -0.071537 Ang= 8.24 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.04047425 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011928477 0.036067536 0.012364517 2 6 0.022584444 -0.019523934 -0.041079700 3 8 -0.091394748 0.052113410 0.027020239 4 8 -0.042098793 0.032649030 -0.017035406 5 6 0.087392707 -0.028116284 0.018947463 6 7 -0.065739585 -0.003388421 0.001847270 7 6 0.002809605 -0.014717758 -0.009057187 8 34 0.028692398 0.018150870 0.002542912 9 7 -0.015431455 -0.018072911 0.020950844 10 6 0.000958270 0.014901079 -0.006245688 11 6 0.014320447 -0.027184877 0.015064240 12 1 0.029431222 -0.023136924 0.014543923 13 1 -0.008805489 0.004163003 -0.000860251 14 1 -0.006026450 0.016175504 -0.002516928 15 1 0.008988349 0.013686329 -0.006021395 16 1 -0.002038704 -0.006864857 0.004281473 17 1 -0.019380574 0.005565098 -0.006096447 18 1 -0.010867911 0.000005209 0.009053441 19 1 0.078534743 -0.052471102 -0.037703318 ------------------------------------------------------------------- Cartesian Forces: Max 0.091394748 RMS 0.029469404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100516148 RMS 0.016590171 Search for a local minimum. Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 13 DE= 4.11D-02 DEPred=-3.32D-03 R=-1.24D+01 Trust test=-1.24D+01 RLast= 1.01D+00 DXMaxT set to 8.25D-01 ITU= -1 1 1 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00348 0.00700 0.01437 0.01806 Eigenvalues --- 0.01931 0.02041 0.02101 0.02299 0.02557 Eigenvalues --- 0.04888 0.04911 0.05649 0.05723 0.06389 Eigenvalues --- 0.06831 0.09149 0.14147 0.15809 0.15902 Eigenvalues --- 0.15996 0.16019 0.16247 0.16442 0.18555 Eigenvalues --- 0.19804 0.21144 0.22254 0.23097 0.24439 Eigenvalues --- 0.24878 0.25687 0.30660 0.34267 0.34585 Eigenvalues --- 0.34810 0.34830 0.35172 0.36832 0.38647 Eigenvalues --- 0.39619 0.41939 0.42931 0.43798 0.44747 Eigenvalues --- 0.47241 0.50140 0.55703 0.58902 0.63248 Eigenvalues --- 0.88749 RFO step: Lambda=-2.41111203D-04 EMin= 1.59495145D-05 Quartic linear search produced a step of -0.97821. Iteration 1 RMS(Cart)= 0.14372827 RMS(Int)= 0.03225972 Iteration 2 RMS(Cart)= 0.03170822 RMS(Int)= 0.00132036 Iteration 3 RMS(Cart)= 0.00152753 RMS(Int)= 0.00027913 Iteration 4 RMS(Cart)= 0.00000326 RMS(Int)= 0.00027912 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98906 -0.03482 -0.11920 0.00402 -0.11519 2.87387 R2 2.58448 0.00454 0.05355 0.00094 0.05449 2.63898 R3 2.89306 -0.01192 -0.10126 0.00498 -0.09628 2.79678 R4 2.03620 -0.00218 -0.00280 -0.00047 -0.00326 2.03294 R5 2.08383 -0.00977 -0.03274 -0.00160 -0.03433 2.04950 R6 2.00724 0.01337 0.03680 0.00006 0.03686 2.04409 R7 2.01522 0.01186 0.03435 -0.00184 0.03252 2.04773 R8 1.65814 0.10052 0.13030 -0.00374 0.12656 1.78470 R9 2.18626 0.05543 0.06613 -0.00143 0.06469 2.25096 R10 2.80745 -0.03350 -0.17184 0.00158 -0.17029 2.63716 R11 2.71071 0.00707 0.03529 0.00130 0.03658 2.74729 R12 2.48623 0.02189 0.05697 0.00055 0.05750 2.54373 R13 1.85859 0.01590 0.02899 -0.00157 0.02742 1.88601 R14 3.35714 0.03315 0.08384 -0.00152 0.08232 3.43946 R15 2.54834 0.01498 0.00053 -0.00465 -0.00411 2.54422 R16 2.59266 -0.00101 0.02669 0.00158 0.02829 2.62095 R17 2.55052 -0.01388 -0.03930 0.00030 -0.03898 2.51154 R18 2.00427 0.00797 0.01471 -0.00017 0.01454 2.01881 R19 1.99697 0.01250 0.02633 -0.00051 0.02582 2.02279 A1 1.84538 0.02558 0.10736 -0.01078 0.09652 1.94190 A2 1.98324 -0.01862 -0.04370 0.00089 -0.04306 1.94018 A3 2.08537 -0.01806 -0.14920 0.00525 -0.14405 1.94132 A4 1.89420 -0.01395 -0.04574 0.01201 -0.03406 1.86013 A5 2.04466 -0.01111 -0.11059 0.00508 -0.10656 1.93810 A6 1.59785 0.03204 0.25051 -0.01004 0.24018 1.83803 A7 1.83287 0.00415 0.08043 -0.00687 0.07404 1.90691 A8 2.07160 -0.01612 -0.14875 0.00795 -0.14095 1.93064 A9 1.85321 0.00672 0.07544 -0.00343 0.07270 1.92590 A10 1.85246 0.00587 0.04129 0.00814 0.04908 1.90154 A11 1.85165 0.00081 0.03851 -0.00602 0.03383 1.88548 A12 1.98483 0.00036 -0.07064 -0.00163 -0.07221 1.91262 A13 2.08170 -0.02489 -0.16980 0.01202 -0.15778 1.92392 A14 2.06993 -0.00155 0.03231 0.00162 0.03397 2.10390 A15 2.33583 -0.01515 -0.12001 -0.00124 -0.12120 2.21463 A16 1.87609 0.01685 0.08898 -0.00040 0.08855 1.96464 A17 2.28329 -0.00473 -0.04112 -0.00094 -0.04213 2.24116 A18 1.94480 0.00866 0.07807 0.00014 0.07823 2.02303 A19 2.05433 -0.00391 -0.03638 0.00084 -0.03551 2.01882 A20 2.07804 0.00318 -0.00109 0.00002 -0.00092 2.07713 A21 2.03359 -0.01140 -0.01504 0.00126 -0.01368 2.01991 A22 2.16535 0.00900 0.02213 -0.00151 0.02077 2.18612 A23 2.09311 0.00834 0.01314 0.00472 0.01783 2.11094 A24 2.12238 -0.01554 -0.05453 -0.00581 -0.06034 2.06204 A25 2.06766 0.00719 0.04034 0.00108 0.04140 2.10905 A26 2.19198 -0.00064 -0.04145 -0.00106 -0.04251 2.14947 A27 1.98391 0.00162 0.01299 0.00007 0.01305 1.99697 A28 2.10646 -0.00094 0.02920 0.00102 0.03021 2.13667 A29 2.11280 -0.00719 -0.03144 0.00023 -0.03123 2.08158 A30 2.20625 -0.01327 -0.13352 0.00026 -0.13326 2.07300 A31 1.96410 0.02047 0.16496 -0.00047 0.16450 2.12860 D1 1.25099 0.00249 -0.16439 -0.02434 -0.18918 1.06181 D2 -2.96656 0.00355 -0.14738 -0.01434 -0.16160 -3.12816 D3 -0.70599 -0.00291 -0.28983 -0.01330 -0.30278 -1.00877 D4 -2.95660 -0.00838 -0.17783 -0.01615 -0.19452 3.13207 D5 -0.89096 -0.00732 -0.16082 -0.00615 -0.16694 -1.05790 D6 1.36961 -0.01378 -0.30327 -0.00512 -0.30812 1.06149 D7 -1.10066 0.00887 0.01754 -0.02536 -0.00822 -1.10888 D8 0.96498 0.00994 0.03454 -0.01536 0.01936 0.98434 D9 -3.05764 0.00348 -0.10791 -0.01433 -0.12182 3.10373 D10 -1.69421 -0.00329 0.29149 -0.54612 -0.25452 -1.94873 D11 2.45529 0.01173 0.30949 -0.54753 -0.23855 2.21674 D12 0.67911 -0.01377 0.08906 -0.54479 -0.45533 0.22377 D13 1.52765 -0.00880 0.01710 0.01120 0.02831 1.55596 D14 -1.60510 -0.00757 0.05751 0.01296 0.07044 -1.53466 D15 -2.70810 0.00259 0.09392 0.00628 0.09968 -2.60842 D16 0.44233 0.00381 0.13433 0.00804 0.14182 0.58415 D17 -0.62461 0.00036 0.06530 0.01038 0.07624 -0.54837 D18 2.52582 0.00158 0.10570 0.01214 0.11838 2.64420 D19 -3.09787 -0.00034 -0.05046 -0.00152 -0.05187 3.13345 D20 0.08762 -0.00105 -0.07236 -0.00266 -0.07491 0.01271 D21 -0.00428 0.00184 0.00356 -0.00190 0.00169 -0.00258 D22 -3.10197 0.00113 -0.01834 -0.00304 -0.02135 -3.12332 D23 3.06000 0.00328 0.07340 0.00266 0.07605 3.13606 D24 -0.07347 0.00240 0.07190 0.00052 0.07262 -0.00084 D25 -0.02315 -0.00018 0.00863 0.00300 0.01163 -0.01152 D26 3.12656 -0.00106 0.00714 0.00087 0.00820 3.13476 D27 3.06537 0.00479 0.11330 -0.00381 0.10965 -3.10817 D28 0.03828 -0.00303 -0.00991 -0.00154 -0.01144 0.02684 D29 -0.12238 0.00579 0.13748 -0.00263 0.13499 0.01261 D30 3.13372 -0.00204 0.01427 -0.00036 0.01390 -3.13556 D31 3.10681 0.00316 0.04431 0.00561 0.05009 -3.12628 D32 -0.04335 0.00186 0.00244 0.00387 0.00631 -0.03704 D33 0.08607 -0.00457 -0.08592 0.00789 -0.07780 0.00826 D34 -3.06409 -0.00587 -0.12779 0.00615 -0.12159 3.09750 D35 -3.13119 -0.00147 -0.03139 -0.00464 -0.03584 3.11615 D36 -0.03364 -0.00033 -0.00206 -0.00383 -0.00570 -0.03935 D37 0.01911 -0.00028 0.00921 -0.00292 0.00637 0.02548 D38 3.11666 0.00087 0.03854 -0.00211 0.03650 -3.13002 D39 0.01732 -0.00059 -0.01573 -0.00094 -0.01661 0.00071 D40 -3.13135 0.00005 -0.01550 0.00092 -0.01438 3.13746 D41 -3.07737 -0.00187 -0.04679 -0.00177 -0.04852 -3.12588 D42 0.05715 -0.00123 -0.04656 0.00009 -0.04629 0.01086 Item Value Threshold Converged? Maximum Force 0.100516 0.000450 NO RMS Force 0.016590 0.000300 NO Maximum Displacement 0.623932 0.001800 NO RMS Displacement 0.164255 0.001200 NO Predicted change in Energy=-2.219619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.001201 -5.036170 2.102648 2 6 0 7.264180 -4.820140 3.584865 3 8 0 6.664703 -6.365107 1.836436 4 8 0 2.743156 -2.017857 0.474833 5 6 0 3.624354 -2.729349 0.843783 6 7 0 4.950632 -2.297574 0.798485 7 6 0 6.059147 -2.959749 1.178824 8 34 0 7.671945 -2.125331 1.054984 9 7 0 5.864643 -4.211140 1.635807 10 6 0 4.586507 -4.739567 1.739509 11 6 0 3.493775 -4.075386 1.377331 12 1 0 7.841824 -4.724014 1.508324 13 1 0 8.094450 -5.444900 3.895629 14 1 0 7.510533 -3.785328 3.781143 15 1 0 5.096453 -1.371977 0.454856 16 1 0 4.550279 -5.735572 2.124142 17 1 0 2.516344 -4.503413 1.462234 18 1 0 6.395122 -5.103331 4.166895 19 1 0 7.351752 -6.783096 1.341272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520787 0.000000 3 O 1.396486 2.409004 0.000000 4 O 5.467261 6.161554 6.010913 0.000000 5 C 4.278933 5.013310 4.842295 1.191156 0.000000 6 N 3.661364 4.413588 4.534337 2.248542 1.395527 7 C 2.460171 3.271421 3.520740 3.518317 2.468512 8 Se 3.165515 3.718678 4.427291 4.963979 4.097858 9 N 1.479993 2.475563 2.306495 3.987736 2.800340 10 C 2.459795 3.252962 2.640204 3.522081 2.401883 11 C 3.708265 4.432135 3.938069 2.368830 1.453802 12 H 1.075783 2.157530 2.046083 5.864111 4.712468 13 H 2.139400 1.084549 2.670437 7.216842 6.055555 14 H 2.154384 1.081688 3.339547 6.064942 4.984533 15 H 4.446301 5.136713 5.412903 2.440403 2.039803 16 H 2.548851 3.215119 2.224833 4.450541 3.396180 17 H 4.561568 5.210357 4.562326 2.684100 2.181163 18 H 2.152431 1.083614 2.663794 6.040556 4.935182 19 H 1.937609 2.982377 0.944424 6.685609 5.529363 6 7 8 9 10 6 N 0.000000 7 C 1.346083 0.000000 8 Se 2.738796 1.820085 0.000000 9 N 2.279970 1.346345 2.820336 0.000000 10 C 2.642242 2.377138 4.101552 1.386947 0.000000 11 C 2.370255 2.804493 4.622091 2.388777 1.329050 12 H 3.840635 2.529652 2.643394 2.046591 3.263553 13 H 5.420476 4.207073 4.389455 3.406023 4.177560 14 H 4.202709 3.091953 3.195871 2.737286 3.691716 15 H 0.998035 1.992970 2.749701 3.169481 3.640198 16 H 3.706411 3.297802 4.890985 2.071211 1.068308 17 H 3.351424 3.874876 5.692218 3.365510 2.101957 18 H 4.615735 3.692749 4.492522 2.735657 3.048871 19 H 5.116630 4.039207 4.677527 2.985498 3.461385 11 12 13 14 15 11 C 0.000000 12 H 4.398114 0.000000 13 H 5.420664 2.506536 0.000000 14 H 4.690074 2.481248 1.763021 0.000000 15 H 3.275356 4.459037 6.116830 4.766155 0.000000 16 H 2.104791 3.498107 3.972884 3.913082 4.703805 17 H 1.070414 5.330246 6.158171 5.552919 4.180629 18 H 4.154052 3.050382 1.754415 1.769203 5.421142 19 H 4.713489 2.123180 2.977769 3.868435 5.928939 16 17 18 19 16 H 0.000000 17 H 2.468446 0.000000 18 H 2.824184 4.766551 0.000000 19 H 3.091673 5.347219 3.423580 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444768 1.369790 -0.155450 2 6 0 -2.007927 1.582151 1.241170 3 8 0 -1.378289 2.571987 -0.862893 4 8 0 3.674794 -0.526728 0.134800 5 6 0 2.586730 -0.046282 0.070441 6 7 0 1.454808 -0.859989 0.006191 7 6 0 0.162128 -0.490708 -0.061254 8 34 0 -1.123820 -1.778571 -0.082638 9 7 0 -0.065633 0.835667 -0.099973 10 6 0 0.983643 1.739696 -0.026684 11 6 0 2.257473 1.369668 0.055830 12 1 0 -2.012842 0.633892 -0.696797 13 1 0 -3.013138 1.982059 1.164541 14 1 0 -2.042245 0.647300 1.784241 15 1 0 1.622829 -1.843505 0.029430 16 1 0 0.685805 2.765244 -0.055398 17 1 0 3.052819 2.084173 0.107746 18 1 0 -1.403219 2.297064 1.786558 19 1 0 -2.000084 2.567470 -1.573729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9055609 0.7309114 0.4339698 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 914.7491737614 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002185 0.000072 0.000766 Ang= 0.27 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997362 -0.000073 -0.005739 0.072368 Ang= -8.33 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.08249007 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207120 -0.001956206 -0.001258128 2 6 -0.000247264 -0.002267795 -0.002147536 3 8 0.002021969 0.001814500 0.005612183 4 8 -0.000865874 0.001206429 -0.000767636 5 6 0.001140995 -0.001542190 0.001100389 6 7 -0.000790513 -0.000846277 0.000182968 7 6 -0.000891657 0.000846903 -0.000394359 8 34 0.001147020 0.000363637 0.000122964 9 7 -0.002951599 0.000527340 0.000461666 10 6 0.000944638 0.001647935 -0.000240099 11 6 0.000281548 0.000049279 -0.000106804 12 1 0.001041478 -0.000705973 0.001494242 13 1 0.000075355 0.000391068 -0.000393199 14 1 -0.000303808 0.000259068 -0.001027596 15 1 0.000130586 0.000971392 -0.000349625 16 1 -0.000178667 -0.000203320 0.000034094 17 1 -0.000207205 -0.000037922 0.000014589 18 1 -0.000823127 -0.000092801 0.000371782 19 1 0.000683245 -0.000425067 -0.002709896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005612183 RMS 0.001288685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003583047 RMS 0.000946255 Search for a local minimum. Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 15 DE= -8.92D-04 DEPred=-2.22D-04 R= 4.02D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-01 DXNew= 1.3869D+00 2.8712D+00 Trust test= 4.02D+00 RLast= 9.57D-01 DXMaxT set to 1.39D+00 ITU= 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00233 0.00308 0.00661 0.01465 0.01710 Eigenvalues --- 0.01871 0.02027 0.02185 0.02276 0.02538 Eigenvalues --- 0.02910 0.05052 0.05651 0.05771 0.05863 Eigenvalues --- 0.06494 0.07669 0.11326 0.15794 0.15870 Eigenvalues --- 0.16006 0.16047 0.16195 0.16448 0.18428 Eigenvalues --- 0.18922 0.20818 0.22311 0.22625 0.24352 Eigenvalues --- 0.24934 0.25776 0.29291 0.33591 0.34369 Eigenvalues --- 0.34807 0.34827 0.35167 0.35672 0.37366 Eigenvalues --- 0.38066 0.41677 0.42730 0.43614 0.43912 Eigenvalues --- 0.47154 0.49968 0.55396 0.58241 0.62172 Eigenvalues --- 0.87517 RFO step: Lambda=-3.73931547D-03 EMin=-2.32842584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03431904 RMS(Int)= 0.06779347 Iteration 2 RMS(Cart)= 0.03192830 RMS(Int)= 0.03180678 Iteration 3 RMS(Cart)= 0.02890096 RMS(Int)= 0.00253470 Iteration 4 RMS(Cart)= 0.00242048 RMS(Int)= 0.00021597 Iteration 5 RMS(Cart)= 0.00001098 RMS(Int)= 0.00021587 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87387 -0.00358 0.00000 -0.03427 -0.03427 2.83960 R2 2.63898 -0.00253 0.00000 0.00018 0.00018 2.63915 R3 2.79678 0.00337 0.00000 0.00024 0.00024 2.79702 R4 2.03294 -0.00022 0.00000 -0.00445 -0.00445 2.02848 R5 2.04950 -0.00028 0.00000 -0.00957 -0.00957 2.03994 R6 2.04409 -0.00001 0.00000 0.00359 0.00359 2.04769 R7 2.04773 0.00088 0.00000 0.00791 0.00791 2.05565 R8 1.78470 0.00211 0.00000 0.00472 0.00472 1.78942 R9 2.25096 0.00160 0.00000 0.00945 0.00945 2.26041 R10 2.63716 -0.00044 0.00000 -0.04043 -0.04042 2.59674 R11 2.74729 -0.00030 0.00000 0.00726 0.00729 2.75458 R12 2.54373 0.00014 0.00000 0.01058 0.01055 2.55428 R13 1.88601 0.00104 0.00000 0.00399 0.00399 1.89001 R14 3.43946 0.00117 0.00000 0.01517 0.01517 3.45463 R15 2.54422 0.00126 0.00000 -0.00126 -0.00129 2.54293 R16 2.62095 -0.00104 0.00000 0.00482 0.00481 2.62576 R17 2.51154 -0.00001 0.00000 -0.00871 -0.00868 2.50286 R18 2.01881 0.00021 0.00000 0.00153 0.00153 2.02034 R19 2.02279 0.00021 0.00000 0.00527 0.00527 2.02806 A1 1.94190 -0.00203 0.00000 -0.02583 -0.02595 1.91595 A2 1.94018 -0.00152 0.00000 -0.01208 -0.01171 1.92847 A3 1.94132 0.00019 0.00000 -0.02857 -0.02877 1.91255 A4 1.86013 0.00317 0.00000 0.04697 0.04676 1.90689 A5 1.93810 0.00002 0.00000 -0.00101 -0.00260 1.93551 A6 1.83803 0.00041 0.00000 0.02642 0.02598 1.86401 A7 1.90691 -0.00001 0.00000 0.00843 0.00834 1.91525 A8 1.93064 -0.00163 0.00000 -0.03768 -0.03764 1.89301 A9 1.92590 0.00022 0.00000 0.01941 0.01927 1.94517 A10 1.90154 0.00062 0.00000 0.02262 0.02271 1.92425 A11 1.88548 0.00032 0.00000 0.00397 0.00371 1.88919 A12 1.91262 0.00053 0.00000 -0.01554 -0.01555 1.89707 A13 1.92392 0.00005 0.00000 -0.01424 -0.01424 1.90968 A14 2.10390 -0.00055 0.00000 0.00854 0.00849 2.11240 A15 2.21463 0.00047 0.00000 -0.02516 -0.02519 2.18944 A16 1.96464 0.00008 0.00000 0.01656 0.01658 1.98122 A17 2.24116 -0.00012 0.00000 -0.00888 -0.00889 2.23227 A18 2.02303 0.00004 0.00000 0.01453 0.01454 2.03757 A19 2.01882 0.00008 0.00000 -0.00565 -0.00565 2.01317 A20 2.07713 0.00043 0.00000 -0.00635 -0.00632 2.07081 A21 2.01991 0.00006 0.00000 0.00115 0.00110 2.02101 A22 2.18612 -0.00048 0.00000 0.00519 0.00521 2.19134 A23 2.11094 -0.00085 0.00000 0.01111 0.01109 2.12204 A24 2.06204 0.00132 0.00000 -0.01461 -0.01461 2.04743 A25 2.10905 -0.00048 0.00000 0.00284 0.00276 2.11182 A26 2.14947 0.00040 0.00000 -0.00750 -0.00749 2.14198 A27 1.99697 -0.00002 0.00000 -0.00134 -0.00134 1.99562 A28 2.13667 -0.00037 0.00000 0.00882 0.00881 2.14548 A29 2.08158 0.00007 0.00000 -0.00452 -0.00447 2.07711 A30 2.07300 -0.00008 0.00000 -0.02471 -0.02474 2.04826 A31 2.12860 0.00001 0.00000 0.02922 0.02919 2.15779 D1 1.06181 -0.00064 0.00000 -0.01300 -0.01272 1.04909 D2 -3.12816 -0.00089 0.00000 -0.00305 -0.00289 -3.13105 D3 -1.00877 -0.00116 0.00000 -0.03468 -0.03456 -1.04332 D4 3.13207 0.00102 0.00000 0.02123 0.02129 -3.12982 D5 -1.05790 0.00077 0.00000 0.03118 0.03112 -1.02678 D6 1.06149 0.00050 0.00000 -0.00045 -0.00055 1.06095 D7 -1.10888 0.00068 0.00000 0.02841 0.02835 -1.08053 D8 0.98434 0.00043 0.00000 0.03835 0.03817 1.02251 D9 3.10373 0.00016 0.00000 0.00673 0.00651 3.11024 D10 -1.94873 -0.00099 0.00000 -0.55199 -0.55221 -2.50094 D11 2.21674 0.00004 0.00000 -0.55201 -0.55179 1.66495 D12 0.22377 -0.00221 0.00000 -0.60883 -0.60883 -0.38506 D13 1.55596 0.00025 0.00000 0.00383 0.00379 1.55974 D14 -1.53466 0.00038 0.00000 0.01845 0.01839 -1.51627 D15 -2.60842 -0.00110 0.00000 -0.00494 -0.00534 -2.61377 D16 0.58415 -0.00097 0.00000 0.00968 0.00925 0.59340 D17 -0.54837 0.00061 0.00000 0.02868 0.02916 -0.51922 D18 2.64420 0.00074 0.00000 0.04330 0.04375 2.68795 D19 3.13345 0.00009 0.00000 -0.01310 -0.01324 3.12021 D20 0.01271 0.00010 0.00000 -0.01289 -0.01300 -0.00029 D21 -0.00258 0.00001 0.00000 -0.00211 -0.00211 -0.00469 D22 -3.12332 0.00001 0.00000 -0.00191 -0.00187 -3.12519 D23 3.13606 -0.00008 0.00000 0.00907 0.00896 -3.13816 D24 -0.00084 -0.00009 0.00000 0.01226 0.01213 0.01128 D25 -0.01152 0.00001 0.00000 -0.00262 -0.00261 -0.01413 D26 3.13476 -0.00000 0.00000 0.00057 0.00056 3.13532 D27 -3.10817 0.00008 0.00000 0.01073 0.01074 -3.09743 D28 0.02684 0.00002 0.00000 0.00941 0.00940 0.03624 D29 0.01261 0.00008 0.00000 0.01072 0.01070 0.02332 D30 -3.13556 0.00001 0.00000 0.00941 0.00936 -3.12620 D31 -3.12628 0.00002 0.00000 0.00346 0.00355 -3.12273 D32 -0.03704 -0.00006 0.00000 -0.01205 -0.01207 -0.04911 D33 0.00826 -0.00005 0.00000 0.00200 0.00206 0.01032 D34 3.09750 -0.00013 0.00000 -0.01351 -0.01357 3.08393 D35 3.11615 -0.00005 0.00000 -0.00623 -0.00615 3.11000 D36 -0.03935 -0.00010 0.00000 -0.00765 -0.00761 -0.04695 D37 0.02548 0.00009 0.00000 0.00812 0.00810 0.03358 D38 -3.13002 0.00004 0.00000 0.00669 0.00664 -3.12338 D39 0.00071 -0.00006 0.00000 -0.00035 -0.00035 0.00036 D40 3.13746 -0.00005 0.00000 -0.00380 -0.00389 3.13357 D41 -3.12588 -0.00001 0.00000 0.00128 0.00132 -3.12456 D42 0.01086 -0.00000 0.00000 -0.00216 -0.00221 0.00865 Item Value Threshold Converged? Maximum Force 0.003583 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.487663 0.001800 NO RMS Displacement 0.081470 0.001200 NO Predicted change in Energy=-3.527834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.016541 -5.044181 2.129449 2 6 0 7.243673 -4.814072 3.596904 3 8 0 6.733652 -6.392563 1.900819 4 8 0 2.757453 -2.057160 0.479688 5 6 0 3.659326 -2.753692 0.843367 6 7 0 4.960337 -2.314988 0.787166 7 6 0 6.075399 -2.970884 1.178883 8 34 0 7.685680 -2.114635 1.053110 9 7 0 5.887325 -4.219419 1.644283 10 6 0 4.610401 -4.754528 1.761833 11 6 0 3.521472 -4.095944 1.394846 12 1 0 7.884784 -4.736352 1.578414 13 1 0 8.076470 -5.411920 3.935019 14 1 0 7.450349 -3.761633 3.751249 15 1 0 5.109326 -1.392887 0.429635 16 1 0 4.583269 -5.746726 2.159097 17 1 0 2.529344 -4.497710 1.472517 18 1 0 6.368542 -5.087070 4.182508 19 1 0 7.127656 -6.662636 1.083212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502652 0.000000 3 O 1.396579 2.372438 0.000000 4 O 5.457457 6.119131 6.051899 0.000000 5 C 4.262774 4.967361 4.879658 1.196158 0.000000 6 N 3.671266 4.399282 4.583829 2.239132 1.374136 7 C 2.467364 3.257151 3.558423 3.511770 2.448908 8 Se 3.191942 3.735402 4.463814 4.961807 4.082145 9 N 1.480117 2.450718 2.346196 3.978410 2.784565 10 C 2.451234 3.210164 2.685269 3.514699 2.398222 11 C 3.695172 4.384010 3.981026 2.361754 1.457660 12 H 1.073426 2.119284 2.042568 5.888530 4.725011 13 H 2.125738 1.079488 2.627317 7.175351 6.011293 14 H 2.112665 1.083590 3.295382 5.969222 4.882989 15 H 4.456319 5.127528 5.458899 2.444396 2.031124 16 H 2.532836 3.164630 2.260080 4.445999 3.397509 17 H 4.567836 5.180541 4.631427 2.644622 2.171241 18 H 2.153321 1.087802 2.654002 5.994263 4.892276 19 H 1.930377 3.122387 0.946921 6.377564 5.231317 6 7 8 9 10 6 N 0.000000 7 C 1.351668 0.000000 8 Se 2.745608 1.828110 0.000000 9 N 2.284910 1.345662 2.830844 0.000000 10 C 2.650243 2.380637 4.114446 1.389494 0.000000 11 C 2.368842 2.799097 4.624175 2.382168 1.324454 12 H 3.878333 2.559370 2.681229 2.064315 3.279566 13 H 5.404651 4.190373 4.396613 3.385540 4.143493 14 H 4.132643 3.022059 3.169849 2.663066 3.606788 15 H 1.000148 1.996182 2.747224 3.173316 3.650247 16 H 3.714996 3.300389 4.903085 2.073225 1.069117 17 H 3.338219 3.871940 5.695853 3.373868 2.116709 18 H 4.603893 3.685911 4.512578 2.725248 3.010201 19 H 4.866925 3.839978 4.582207 2.796879 3.230786 11 12 13 14 15 11 C 0.000000 12 H 4.413877 0.000000 13 H 5.378873 2.459008 0.000000 14 H 4.593525 2.420748 1.774611 0.000000 15 H 3.280157 4.494620 6.102809 4.703665 0.000000 16 H 2.106317 3.501149 3.932995 3.833496 4.714200 17 H 1.073204 5.361800 6.137613 5.472725 4.169393 18 H 4.105995 3.033694 1.756074 1.764391 5.414487 19 H 4.437295 2.128154 3.255356 3.954539 5.680764 16 17 18 19 16 H 0.000000 17 H 2.500008 0.000000 18 H 2.777866 4.736120 0.000000 19 H 2.910383 5.097346 3.558694 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431310 1.395819 -0.151794 2 6 0 -1.955706 1.617190 1.238877 3 8 0 -1.411276 2.606590 -0.847541 4 8 0 3.661909 -0.543399 0.135234 5 6 0 2.565482 -0.070819 0.062371 6 7 0 1.451510 -0.872613 -0.004281 7 6 0 0.156329 -0.490979 -0.066483 8 34 0 -1.138181 -1.781760 -0.077186 9 7 0 -0.061784 0.836294 -0.106219 10 6 0 0.992682 1.737526 -0.025117 11 6 0 2.257731 1.353972 0.056838 12 1 0 -2.044667 0.674089 -0.656911 13 1 0 -2.958532 2.013905 1.191457 14 1 0 -1.952082 0.668278 1.762060 15 1 0 1.606494 -1.860561 0.011064 16 1 0 0.697271 2.764732 -0.049432 17 1 0 3.083532 2.037107 0.112930 18 1 0 -1.336554 2.321583 1.790054 19 1 0 -1.641700 2.453147 -1.753091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8968830 0.7345006 0.4332136 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 914.3995056206 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999991 0.000868 -0.001092 0.003961 Ang= 0.48 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.08423277 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003544147 -0.009440011 -0.000795308 2 6 -0.005003823 0.004053647 0.007650565 3 8 0.003225789 0.007469777 0.001289040 4 8 0.004036667 -0.001159359 -0.000441585 5 6 -0.019432015 -0.001789192 0.001515474 6 7 0.015976342 0.001364008 0.000215683 7 6 0.001372181 0.002846491 -0.001579536 8 34 -0.002818681 -0.002902006 0.000472308 9 7 -0.004462234 -0.000816550 -0.003409857 10 6 0.002100172 -0.000767505 0.000682410 11 6 -0.003677351 0.004584178 -0.003237838 12 1 -0.000081865 0.001568953 -0.003044067 13 1 0.002639517 -0.000061852 0.000644282 14 1 0.001969896 -0.001671214 0.002026846 15 1 -0.001061032 -0.000592956 0.000637438 16 1 -0.000002005 0.000241072 -0.000018606 17 1 0.002863753 -0.001344509 0.001069557 18 1 0.001045211 -0.000562520 -0.001911559 19 1 -0.002234668 -0.001020452 -0.001765247 ------------------------------------------------------------------- Cartesian Forces: Max 0.019432015 RMS 0.004387447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013200013 RMS 0.002467542 Search for a local minimum. Step number 16 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.74D-03 DEPred=-3.53D-03 R= 4.94D-01 Trust test= 4.94D-01 RLast= 1.00D+00 DXMaxT set to 1.39D+00 ITU= 0 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00327 0.00679 0.01471 0.01791 Eigenvalues --- 0.01933 0.02052 0.02197 0.02316 0.02567 Eigenvalues --- 0.04994 0.05443 0.05660 0.05844 0.05946 Eigenvalues --- 0.06930 0.08837 0.14379 0.15812 0.15974 Eigenvalues --- 0.16013 0.16118 0.16381 0.16670 0.18996 Eigenvalues --- 0.19378 0.22169 0.22549 0.23384 0.24394 Eigenvalues --- 0.24948 0.25792 0.32993 0.34119 0.34519 Eigenvalues --- 0.34813 0.34863 0.35172 0.37056 0.38048 Eigenvalues --- 0.40408 0.41690 0.43400 0.43821 0.47158 Eigenvalues --- 0.48541 0.51836 0.56030 0.60216 0.62779 Eigenvalues --- 0.88389 RFO step: Lambda=-3.00814348D-03 EMin= 3.90336259D-04 Quartic linear search produced a step of 0.00644. Iteration 1 RMS(Cart)= 0.03531547 RMS(Int)= 0.02356714 Iteration 2 RMS(Cart)= 0.02161466 RMS(Int)= 0.00142000 Iteration 3 RMS(Cart)= 0.00135862 RMS(Int)= 0.00006987 Iteration 4 RMS(Cart)= 0.00000362 RMS(Int)= 0.00006983 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83960 0.00858 -0.00022 0.00783 0.00761 2.84721 R2 2.63915 -0.00635 0.00000 -0.02253 -0.02253 2.61663 R3 2.79702 0.00505 0.00000 0.03190 0.03190 2.82892 R4 2.02848 0.00195 -0.00003 0.00108 0.00105 2.02953 R5 2.03994 0.00227 -0.00006 0.00366 0.00360 2.04353 R6 2.04769 -0.00096 0.00002 -0.00442 -0.00440 2.04329 R7 2.05565 -0.00173 0.00005 -0.00231 -0.00226 2.05339 R8 1.78942 0.00089 0.00003 -0.00257 -0.00254 1.78689 R9 2.26041 -0.00358 0.00006 -0.00559 -0.00553 2.25488 R10 2.59674 0.01320 -0.00026 0.03167 0.03142 2.62816 R11 2.75458 -0.00115 0.00005 -0.00614 -0.00607 2.74851 R12 2.55428 -0.00249 0.00007 -0.00810 -0.00805 2.54623 R13 1.89001 -0.00093 0.00003 -0.00018 -0.00016 1.88985 R14 3.45463 -0.00387 0.00010 -0.00596 -0.00586 3.44876 R15 2.54293 -0.00140 -0.00001 0.00071 0.00068 2.54361 R16 2.62576 0.00003 0.00003 -0.00803 -0.00801 2.61775 R17 2.50286 0.00415 -0.00006 0.00725 0.00721 2.51007 R18 2.02034 -0.00023 0.00001 0.00064 0.00065 2.02098 R19 2.02806 -0.00207 0.00003 -0.00347 -0.00344 2.02462 A1 1.91595 -0.00068 -0.00017 -0.03421 -0.03426 1.88169 A2 1.92847 0.00286 -0.00008 -0.00143 -0.00143 1.92704 A3 1.91255 0.00155 -0.00019 0.02134 0.02124 1.93379 A4 1.90689 -0.00179 0.00030 0.02167 0.02187 1.92875 A5 1.93551 0.00052 -0.00002 0.01828 0.01847 1.95397 A6 1.86401 -0.00247 0.00017 -0.02494 -0.02482 1.83919 A7 1.91525 -0.00022 0.00005 -0.01359 -0.01357 1.90168 A8 1.89301 0.00385 -0.00024 0.01165 0.01143 1.90444 A9 1.94517 -0.00215 0.00012 -0.00964 -0.00957 1.93560 A10 1.92425 -0.00239 0.00015 -0.00758 -0.00740 1.91685 A11 1.88919 0.00077 0.00002 0.00595 0.00586 1.89505 A12 1.89707 0.00006 -0.00010 0.01321 0.01312 1.91019 A13 1.90968 0.00272 -0.00009 0.02208 0.02199 1.93168 A14 2.11240 -0.00037 0.00005 -0.00861 -0.00862 2.10378 A15 2.18944 0.00393 -0.00016 0.02249 0.02226 2.21170 A16 1.98122 -0.00355 0.00011 -0.01361 -0.01351 1.96771 A17 2.23227 0.00079 -0.00006 0.00511 0.00506 2.23733 A18 2.03757 -0.00124 0.00009 -0.01094 -0.01084 2.02672 A19 2.01317 0.00045 -0.00004 0.00577 0.00573 2.01890 A20 2.07081 0.00173 -0.00004 0.00643 0.00639 2.07720 A21 2.02101 0.00078 0.00001 0.00222 0.00219 2.02320 A22 2.19134 -0.00251 0.00003 -0.00859 -0.00855 2.18279 A23 2.12204 -0.00431 0.00007 -0.00822 -0.00813 2.11391 A24 2.04743 0.00423 -0.00009 0.01316 0.01307 2.06049 A25 2.11182 0.00009 0.00002 -0.00520 -0.00520 2.10661 A26 2.14198 0.00129 -0.00005 0.00822 0.00819 2.15017 A27 1.99562 -0.00064 -0.00001 -0.00194 -0.00197 1.99366 A28 2.14548 -0.00064 0.00006 -0.00635 -0.00630 2.13918 A29 2.07711 0.00061 -0.00003 0.00328 0.00330 2.08041 A30 2.04826 0.00235 -0.00016 0.02098 0.02079 2.06905 A31 2.15779 -0.00295 0.00019 -0.02423 -0.02407 2.13371 D1 1.04909 0.00076 -0.00008 0.03881 0.03869 1.08778 D2 -3.13105 0.00008 -0.00002 0.02857 0.02846 -3.10259 D3 -1.04332 0.00133 -0.00022 0.04650 0.04616 -0.99716 D4 -3.12982 -0.00007 0.00014 0.04274 0.04299 -3.08684 D5 -1.02678 -0.00076 0.00020 0.03250 0.03276 -0.99402 D6 1.06095 0.00049 -0.00000 0.05043 0.05046 1.11141 D7 -1.08053 -0.00044 0.00018 0.02433 0.02456 -1.05597 D8 1.02251 -0.00113 0.00025 0.01409 0.01434 1.03685 D9 3.11024 0.00012 0.00004 0.03202 0.03204 -3.14091 D10 -2.50094 -0.00134 -0.00356 -0.33265 -0.33626 -2.83720 D11 1.66495 -0.00331 -0.00355 -0.32314 -0.32647 1.33849 D12 -0.38506 0.00049 -0.00392 -0.31671 -0.32081 -0.70587 D13 1.55974 0.00115 0.00002 -0.00235 -0.00228 1.55746 D14 -1.51627 0.00110 0.00012 0.00225 0.00243 -1.51385 D15 -2.61377 0.00097 -0.00003 -0.03170 -0.03171 -2.64548 D16 0.59340 0.00091 0.00006 -0.02710 -0.02700 0.56640 D17 -0.51922 -0.00083 0.00019 -0.01236 -0.01227 -0.53149 D18 2.68795 -0.00088 0.00028 -0.00776 -0.00756 2.68039 D19 3.12021 0.00056 -0.00009 0.01719 0.01691 3.13712 D20 -0.00029 0.00062 -0.00008 0.02029 0.02003 0.01974 D21 -0.00469 -0.00022 -0.00001 -0.00026 -0.00026 -0.00495 D22 -3.12519 -0.00016 -0.00001 0.00284 0.00286 -3.12233 D23 -3.13816 -0.00041 0.00006 -0.01570 -0.01580 3.12922 D24 0.01128 -0.00059 0.00008 -0.01932 -0.01943 -0.00814 D25 -0.01413 0.00036 -0.00002 0.00228 0.00227 -0.01186 D26 3.13532 0.00017 0.00000 -0.00134 -0.00135 3.13397 D27 -3.09743 -0.00013 0.00007 -0.00812 -0.00809 -3.10552 D28 0.03624 -0.00004 0.00006 -0.00100 -0.00097 0.03527 D29 0.02332 -0.00021 0.00007 -0.01135 -0.01136 0.01196 D30 -3.12620 -0.00011 0.00006 -0.00423 -0.00424 -3.13044 D31 -3.12273 -0.00000 0.00002 0.00461 0.00461 -3.11811 D32 -0.04911 0.00020 -0.00008 0.00051 0.00046 -0.04866 D33 0.01032 0.00012 0.00001 0.01237 0.01230 0.02262 D34 3.08393 0.00032 -0.00009 0.00827 0.00815 3.09208 D35 3.11000 -0.00018 -0.00004 -0.00303 -0.00308 3.10692 D36 -0.04695 -0.00014 -0.00005 -0.00810 -0.00821 -0.05516 D37 0.03358 -0.00006 0.00005 0.00167 0.00172 0.03530 D38 -3.12338 -0.00002 0.00004 -0.00340 -0.00340 -3.12678 D39 0.00036 -0.00021 -0.00000 -0.00304 -0.00307 -0.00272 D40 3.13357 0.00002 -0.00003 0.00105 0.00091 3.13448 D41 -3.12456 -0.00025 0.00001 0.00242 0.00242 -3.12214 D42 0.00865 -0.00002 -0.00001 0.00650 0.00640 0.01506 Item Value Threshold Converged? Maximum Force 0.013200 0.000450 NO RMS Force 0.002468 0.000300 NO Maximum Displacement 0.409803 0.001800 NO RMS Displacement 0.052733 0.001200 NO Predicted change in Energy=-2.028299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.043064 -5.042435 2.138441 2 6 0 7.259683 -4.808603 3.611018 3 8 0 6.790165 -6.391588 1.956484 4 8 0 2.763133 -2.057326 0.450432 5 6 0 3.649764 -2.757491 0.834438 6 7 0 4.968068 -2.316661 0.790174 7 6 0 6.078691 -2.970302 1.183594 8 34 0 7.692066 -2.125695 1.063959 9 7 0 5.893201 -4.221792 1.643096 10 6 0 4.618918 -4.754562 1.749364 11 6 0 3.523998 -4.100624 1.378129 12 1 0 7.893319 -4.713175 1.570906 13 1 0 8.127569 -5.368379 3.931691 14 1 0 7.420282 -3.753106 3.782087 15 1 0 5.111258 -1.390855 0.440160 16 1 0 4.590532 -5.750014 2.139250 17 1 0 2.545881 -4.529877 1.461145 18 1 0 6.400612 -5.141810 4.186942 19 1 0 6.910798 -6.634705 1.050690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506680 0.000000 3 O 1.384659 2.337471 0.000000 4 O 5.484347 6.146364 6.104998 0.000000 5 C 4.293702 4.994794 4.932318 1.193234 0.000000 6 N 3.681478 4.406636 4.613605 2.245978 1.390761 7 C 2.476991 3.265959 3.578932 3.516244 2.463104 8 Se 3.175387 3.724575 4.450602 4.967441 4.097810 9 N 1.497000 2.466646 2.368707 3.988068 2.798412 10 C 2.471991 3.231458 2.727099 3.522250 2.400966 11 C 3.721413 4.409351 4.031235 2.369515 1.454449 12 H 1.073984 2.138378 2.045162 5.884540 4.730205 13 H 2.120880 1.081391 2.595582 7.201348 6.038248 14 H 2.122789 1.081264 3.269780 5.971988 4.888424 15 H 4.466551 5.133330 5.488652 2.440898 2.039391 16 H 2.552564 3.190097 2.298566 4.452801 3.397465 17 H 4.576692 5.188407 4.661038 2.679971 2.180061 18 H 2.149180 1.086608 2.586241 6.058614 4.948881 19 H 1.932879 3.164119 0.945579 6.206113 5.070887 6 7 8 9 10 6 N 0.000000 7 C 1.347409 0.000000 8 Se 2.744375 1.825007 0.000000 9 N 2.283172 1.346022 2.822222 0.000000 10 C 2.642975 2.373735 4.101824 1.385256 0.000000 11 C 2.369294 2.800344 4.622968 2.387051 1.328270 12 H 3.861337 2.545682 2.644343 2.060859 3.279522 13 H 5.400423 4.183386 4.350695 3.397754 4.177314 14 H 4.126534 3.027345 3.179709 2.669631 3.603127 15 H 1.000065 1.995814 2.754938 3.173751 3.642931 16 H 3.708160 3.294646 4.889933 2.068472 1.069458 17 H 3.348957 3.871699 5.693950 3.366388 2.105002 18 H 4.644533 3.720105 4.529660 2.752282 3.044041 19 H 4.742107 3.760042 4.576213 2.684884 3.045619 11 12 13 14 15 11 C 0.000000 12 H 4.416260 0.000000 13 H 5.414864 2.461193 0.000000 14 H 4.591385 2.456587 1.769673 0.000000 15 H 3.277504 4.478422 6.091767 4.698969 0.000000 16 H 2.106487 3.508055 3.983606 3.833281 4.707476 17 H 1.071383 5.351704 6.161325 5.454350 4.180554 18 H 4.153121 3.042293 1.760359 1.769783 5.456233 19 H 4.242546 2.219966 3.374060 4.002963 5.577550 16 17 18 19 16 H 0.000000 17 H 2.475714 0.000000 18 H 2.799883 4.760608 0.000000 19 H 2.711323 4.863258 3.510712 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474137 1.357646 -0.161746 2 6 0 -2.004194 1.572329 1.232182 3 8 0 -1.513431 2.574173 -0.821895 4 8 0 3.683614 -0.482835 0.135404 5 6 0 2.586608 -0.017605 0.072606 6 7 0 1.470730 -0.845149 0.007786 7 6 0 0.172917 -0.489713 -0.061903 8 34 0 -1.102584 -1.794866 -0.079898 9 7 0 -0.073071 0.832676 -0.112443 10 6 0 0.963462 1.748345 -0.034447 11 6 0 2.240882 1.395022 0.053088 12 1 0 -2.042711 0.604222 -0.674109 13 1 0 -3.033543 1.897942 1.170345 14 1 0 -1.946087 0.642094 1.780285 15 1 0 1.649745 -1.828682 0.035129 16 1 0 0.650002 2.770197 -0.070537 17 1 0 3.031265 2.116363 0.106237 18 1 0 -1.430504 2.334873 1.751916 19 1 0 -1.448626 2.448912 -1.756897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9000657 0.7310651 0.4321115 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 914.1454096343 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999947 -0.000140 0.000800 -0.010256 Ang= -1.18 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.08552089 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203946 -0.000543331 0.001913480 2 6 -0.001055631 0.002915427 0.003290384 3 8 -0.003819909 0.003338085 -0.000632237 4 8 0.001246851 -0.000947674 0.000653500 5 6 -0.003977484 0.000384782 -0.000877357 6 7 0.003035540 0.000133277 0.000686755 7 6 0.003042911 0.002516650 -0.002056709 8 34 -0.001755335 -0.000370410 0.000208288 9 7 -0.001437771 -0.006093758 -0.000345210 10 6 0.000775489 0.000264716 -0.000235857 11 6 -0.001567175 0.000401999 -0.000160467 12 1 0.000860090 -0.000709573 -0.001461393 13 1 0.000970001 0.000294174 0.001211453 14 1 0.001427892 -0.000140995 0.001865290 15 1 -0.000192104 -0.000731356 0.000389311 16 1 -0.000102815 0.000031078 0.000634231 17 1 0.000611800 -0.000091637 0.000074991 18 1 0.000904610 0.000080239 -0.001249874 19 1 0.001236985 -0.000731691 -0.003908578 ------------------------------------------------------------------- Cartesian Forces: Max 0.006093758 RMS 0.001768820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005821783 RMS 0.001478705 Search for a local minimum. Step number 17 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.29D-03 DEPred=-2.03D-03 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-01 DXNew= 2.3326D+00 1.7691D+00 Trust test= 6.35D-01 RLast= 5.90D-01 DXMaxT set to 1.77D+00 ITU= 1 0 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00341 0.00704 0.01467 0.01786 Eigenvalues --- 0.01926 0.02054 0.02188 0.02311 0.02575 Eigenvalues --- 0.05067 0.05113 0.05670 0.05874 0.05941 Eigenvalues --- 0.06794 0.07985 0.11922 0.15822 0.15957 Eigenvalues --- 0.16009 0.16086 0.16251 0.16535 0.18499 Eigenvalues --- 0.20228 0.21245 0.22467 0.22924 0.24404 Eigenvalues --- 0.24964 0.25813 0.30070 0.33734 0.34376 Eigenvalues --- 0.34820 0.34838 0.35172 0.35889 0.38116 Eigenvalues --- 0.40333 0.41723 0.43188 0.43697 0.46398 Eigenvalues --- 0.47221 0.50447 0.55639 0.58999 0.62313 Eigenvalues --- 0.88221 RFO step: Lambda=-1.54466852D-03 EMin= 1.36047542D-03 Quartic linear search produced a step of -0.16051. Iteration 1 RMS(Cart)= 0.04469239 RMS(Int)= 0.01548688 Iteration 2 RMS(Cart)= 0.01293948 RMS(Int)= 0.00056979 Iteration 3 RMS(Cart)= 0.00053940 RMS(Int)= 0.00013626 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00013626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84721 0.00581 -0.00122 0.03246 0.03124 2.87845 R2 2.61663 -0.00147 0.00362 -0.02007 -0.01645 2.60017 R3 2.82892 -0.00188 -0.00512 0.01952 0.01440 2.84332 R4 2.02953 0.00124 -0.00017 0.00551 0.00534 2.03488 R5 2.04353 0.00099 -0.00058 0.01040 0.00982 2.05336 R6 2.04329 0.00037 0.00071 -0.00411 -0.00340 2.03989 R7 2.05339 -0.00140 0.00036 -0.00803 -0.00766 2.04573 R8 1.78689 0.00409 0.00041 0.00375 0.00416 1.79105 R9 2.25488 -0.00169 0.00089 -0.01088 -0.00999 2.24489 R10 2.62816 0.00275 -0.00504 0.04814 0.04310 2.67126 R11 2.74851 -0.00030 0.00097 -0.00947 -0.00847 2.74004 R12 2.54623 -0.00066 0.00129 -0.01309 -0.01183 2.53441 R13 1.88985 -0.00084 0.00003 -0.00320 -0.00318 1.88667 R14 3.44876 -0.00174 0.00094 -0.02025 -0.01930 3.42946 R15 2.54361 0.00174 -0.00011 0.00738 0.00723 2.55085 R16 2.61775 0.00009 0.00129 -0.00910 -0.00782 2.60993 R17 2.51007 0.00072 -0.00116 0.01037 0.00924 2.51931 R18 2.02098 0.00021 -0.00010 0.00015 0.00004 2.02103 R19 2.02462 -0.00052 0.00055 -0.00558 -0.00503 2.01959 A1 1.88169 0.00467 0.00550 0.01270 0.01814 1.89983 A2 1.92704 0.00179 0.00023 0.01015 0.01053 1.93757 A3 1.93379 -0.00104 -0.00341 0.02958 0.02605 1.95985 A4 1.92875 -0.00582 -0.00351 -0.03593 -0.03955 1.88920 A5 1.95397 -0.00087 -0.00296 0.00086 -0.00306 1.95091 A6 1.83919 0.00108 0.00398 -0.01798 -0.01441 1.82478 A7 1.90168 0.00117 0.00218 -0.00741 -0.00527 1.89641 A8 1.90444 0.00287 -0.00183 0.03619 0.03441 1.93885 A9 1.93560 -0.00152 0.00154 -0.02336 -0.02188 1.91372 A10 1.91685 -0.00208 0.00119 -0.02907 -0.02781 1.88904 A11 1.89505 -0.00014 -0.00094 0.00228 0.00117 1.89622 A12 1.91019 -0.00035 -0.00211 0.02055 0.01848 1.92867 A13 1.93168 -0.00085 -0.00353 0.01863 0.01510 1.94678 A14 2.10378 0.00019 0.00138 -0.01126 -0.00990 2.09388 A15 2.21170 0.00019 -0.00357 0.03134 0.02774 2.23944 A16 1.96771 -0.00037 0.00217 -0.02009 -0.01788 1.94983 A17 2.23733 0.00090 -0.00081 0.01304 0.01221 2.24954 A18 2.02672 -0.00051 0.00174 -0.01844 -0.01669 2.01003 A19 2.01890 -0.00039 -0.00092 0.00534 0.00443 2.02334 A20 2.07720 -0.00018 -0.00103 0.00553 0.00451 2.08171 A21 2.02320 -0.00107 -0.00035 -0.00312 -0.00355 2.01964 A22 2.18279 0.00125 0.00137 -0.00242 -0.00104 2.18174 A23 2.11391 0.00006 0.00131 -0.01027 -0.00895 2.10496 A24 2.06049 -0.00029 -0.00210 0.01667 0.01460 2.07509 A25 2.10661 0.00023 0.00084 -0.00660 -0.00580 2.10081 A26 2.15017 0.00066 -0.00131 0.01402 0.01272 2.16288 A27 1.99366 -0.00028 0.00032 -0.00255 -0.00225 1.99141 A28 2.13918 -0.00037 0.00101 -0.01138 -0.01038 2.12879 A29 2.08041 -0.00034 -0.00053 0.00292 0.00245 2.08286 A30 2.06905 0.00052 -0.00334 0.03099 0.02762 2.09667 A31 2.13371 -0.00018 0.00386 -0.03389 -0.03006 2.10365 D1 1.08778 0.00131 -0.00621 0.00631 0.00029 1.08807 D2 -3.10259 0.00120 -0.00457 -0.01187 -0.01633 -3.11892 D3 -0.99716 0.00167 -0.00741 0.02244 0.01510 -0.98206 D4 -3.08684 -0.00182 -0.00690 -0.02362 -0.03051 -3.11734 D5 -0.99402 -0.00193 -0.00526 -0.04180 -0.04712 -1.04114 D6 1.11141 -0.00146 -0.00810 -0.00749 -0.01570 1.09571 D7 -1.05597 -0.00004 -0.00394 -0.02168 -0.02562 -1.08159 D8 1.03685 -0.00015 -0.00230 -0.03986 -0.04224 0.99461 D9 -3.14091 0.00032 -0.00514 -0.00555 -0.01081 3.13146 D10 -2.83720 0.00045 0.05397 0.21334 0.26725 -2.56995 D11 1.33849 -0.00118 0.05240 0.21441 0.26698 1.60546 D12 -0.70587 0.00177 0.05149 0.25946 0.31084 -0.39502 D13 1.55746 -0.00058 0.00037 0.04386 0.04419 1.60166 D14 -1.51385 -0.00052 -0.00039 0.04727 0.04686 -1.46699 D15 -2.64548 0.00266 0.00509 0.04327 0.04810 -2.59738 D16 0.56640 0.00272 0.00433 0.04668 0.05076 0.61716 D17 -0.53149 -0.00092 0.00197 0.01380 0.01605 -0.51544 D18 2.68039 -0.00086 0.00121 0.01721 0.01871 2.69910 D19 3.13712 -0.00003 -0.00271 0.01853 0.01572 -3.13035 D20 0.01974 -0.00002 -0.00321 0.02145 0.01814 0.03788 D21 -0.00495 0.00014 0.00004 0.00716 0.00721 0.00226 D22 -3.12233 0.00015 -0.00046 0.01008 0.00964 -3.11269 D23 3.12922 0.00014 0.00254 -0.01201 -0.00952 3.11970 D24 -0.00814 0.00004 0.00312 -0.01913 -0.01614 -0.02429 D25 -0.01186 -0.00004 -0.00036 0.00022 -0.00011 -0.01197 D26 3.13397 -0.00015 0.00022 -0.00689 -0.00674 3.12723 D27 -3.10552 0.00017 0.00130 0.00169 0.00300 -3.10251 D28 0.03527 -0.00019 0.00016 -0.00956 -0.00943 0.02584 D29 0.01196 0.00016 0.00182 -0.00149 0.00031 0.01227 D30 -3.13044 -0.00021 0.00068 -0.01274 -0.01212 3.14062 D31 -3.11811 0.00021 -0.00074 0.00722 0.00646 -3.11165 D32 -0.04866 0.00013 -0.00007 0.00465 0.00457 -0.04408 D33 0.02262 -0.00018 -0.00197 -0.00479 -0.00678 0.01584 D34 3.09208 -0.00027 -0.00131 -0.00737 -0.00867 3.08341 D35 3.10692 -0.00007 0.00049 -0.00118 -0.00070 3.10622 D36 -0.05516 0.00022 0.00132 0.00327 0.00457 -0.05059 D37 0.03530 -0.00001 -0.00028 0.00238 0.00209 0.03739 D38 -3.12678 0.00029 0.00055 0.00683 0.00736 -3.11941 D39 -0.00272 -0.00001 0.00049 -0.00464 -0.00414 -0.00685 D40 3.13448 0.00009 -0.00015 0.00292 0.00266 3.13714 D41 -3.12214 -0.00034 -0.00039 -0.00959 -0.00993 -3.13208 D42 0.01506 -0.00023 -0.00103 -0.00203 -0.00314 0.01192 Item Value Threshold Converged? Maximum Force 0.005822 0.000450 NO RMS Force 0.001479 0.000300 NO Maximum Displacement 0.366514 0.001800 NO RMS Displacement 0.052613 0.001200 NO Predicted change in Energy=-1.058117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.041856 -5.034240 2.137013 2 6 0 7.252146 -4.828595 3.631557 3 8 0 6.766111 -6.362233 1.905399 4 8 0 2.755061 -2.036113 0.428022 5 6 0 3.619712 -2.746173 0.827281 6 7 0 4.966305 -2.320067 0.769910 7 6 0 6.073064 -2.972670 1.154457 8 34 0 7.683140 -2.146666 1.017186 9 7 0 5.880428 -4.218051 1.638205 10 6 0 4.603285 -4.728637 1.763461 11 6 0 3.501487 -4.076341 1.392156 12 1 0 7.881661 -4.693265 1.555650 13 1 0 8.112024 -5.414085 3.945383 14 1 0 7.449226 -3.791486 3.856961 15 1 0 5.105067 -1.398281 0.412386 16 1 0 4.565647 -5.714344 2.176687 17 1 0 2.538914 -4.525417 1.510260 18 1 0 6.381117 -5.175396 4.172812 19 1 0 7.104748 -6.646939 1.067214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523212 0.000000 3 O 1.375952 2.359639 0.000000 4 O 5.503274 6.187437 6.081651 0.000000 5 C 4.319921 5.039349 4.913049 1.187945 0.000000 6 N 3.680165 4.439236 4.568122 2.255465 1.413567 7 C 2.480735 3.312208 3.540249 3.523350 2.485415 8 Se 3.162806 3.770072 4.404642 4.964404 4.111803 9 N 1.504622 2.495562 2.335239 3.999165 2.816889 10 C 2.485872 3.242876 2.714147 3.528316 2.402918 11 C 3.742538 4.432635 4.018269 2.376813 1.449969 12 H 1.076810 2.173475 2.037702 5.883370 4.741931 13 H 2.135356 1.086589 2.621450 7.244280 6.084504 14 H 2.160696 1.079465 3.299088 6.072409 4.993678 15 H 4.466060 5.171081 5.443251 2.435078 2.048227 16 H 2.568214 3.180955 2.309848 4.457066 3.394956 17 H 4.574735 5.177487 4.625929 2.722976 2.190958 18 H 2.144989 1.082553 2.588042 6.084969 4.971828 19 H 1.936291 3.147055 0.947781 6.370876 5.236317 6 7 8 9 10 6 N 0.000000 7 C 1.341150 0.000000 8 Se 2.733570 1.814792 0.000000 9 N 2.278574 1.349850 2.815327 0.000000 10 C 2.630616 2.369506 4.087665 1.381116 0.000000 11 C 2.370102 2.808488 4.620657 2.395826 1.333160 12 H 3.840412 2.528325 2.610464 2.058538 3.285146 13 H 5.436187 4.231683 4.408436 3.425433 4.188302 14 H 4.226092 3.141307 3.290056 2.750629 3.655185 15 H 0.998383 1.991580 2.751786 3.170950 3.628838 16 H 3.696034 3.291510 4.877656 2.063372 1.069481 17 H 3.362130 3.876576 5.688993 3.358059 2.089746 18 H 4.662011 3.749316 4.563601 2.755256 3.027417 19 H 4.835612 3.817359 4.537564 2.779296 3.228306 11 12 13 14 15 11 C 0.000000 12 H 4.426427 0.000000 13 H 5.437424 2.506685 0.000000 14 H 4.662730 2.509230 1.754978 0.000000 15 H 3.271609 4.457965 6.136004 4.804957 0.000000 16 H 2.104989 3.524803 3.974322 3.851718 4.693840 17 H 1.068721 5.345576 6.146471 5.491523 4.191593 18 H 4.151173 3.055098 1.762026 1.776465 5.480485 19 H 4.438136 2.158472 3.289133 4.006865 5.654727 16 17 18 19 16 H 0.000000 17 H 2.442400 0.000000 18 H 2.751529 4.719553 0.000000 19 H 2.923645 5.054106 3.511954 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510926 1.321968 -0.156223 2 6 0 -2.042969 1.585698 1.246472 3 8 0 -1.538082 2.497747 -0.870401 4 8 0 3.698070 -0.431094 0.125131 5 6 0 2.605898 0.033457 0.074458 6 7 0 1.478906 -0.817384 0.010184 7 6 0 0.180294 -0.490567 -0.063851 8 34 0 -1.067312 -1.808468 -0.073062 9 7 0 -0.089302 0.831257 -0.110670 10 6 0 0.933515 1.755770 -0.029405 11 6 0 2.223980 1.432099 0.055756 12 1 0 -2.052014 0.537448 -0.657493 13 1 0 -3.076154 1.913444 1.170413 14 1 0 -2.016384 0.689025 1.846901 15 1 0 1.681867 -1.794268 0.045846 16 1 0 0.605426 2.773360 -0.055043 17 1 0 2.972046 2.193276 0.112076 18 1 0 -1.463893 2.372116 1.713525 19 1 0 -1.708184 2.342627 -1.789798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9016039 0.7279676 0.4327097 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 913.7361411945 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999954 0.004108 -0.000237 -0.008669 Ang= 1.10 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.08461269 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004618369 0.007384816 -0.000426486 2 6 0.003852637 -0.003290670 -0.006445083 3 8 0.000466372 -0.009294798 0.001666551 4 8 -0.004152656 0.001853039 -0.000030374 5 6 0.016130547 -0.000283836 -0.000946896 6 7 -0.013032604 -0.000419665 -0.000763650 7 6 -0.001512061 -0.001855056 0.002116619 8 34 0.003770765 0.002613260 -0.000551562 9 7 0.003961849 0.000791885 0.001530383 10 6 0.000251745 0.000554589 -0.000189758 11 6 0.002617183 -0.004054549 0.002953124 12 1 0.000572706 -0.000798109 0.003491825 13 1 -0.002477931 0.000168453 -0.000552929 14 1 -0.001991093 0.002242275 -0.001179942 15 1 0.000827717 0.000485620 -0.000517870 16 1 -0.000219660 -0.000386524 -0.000154365 17 1 -0.002569131 0.001304684 -0.000928603 18 1 -0.000504519 0.000596391 0.001925883 19 1 -0.001373495 0.002388195 -0.000996867 ------------------------------------------------------------------- Cartesian Forces: Max 0.016130547 RMS 0.003795753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009851658 RMS 0.002169528 Search for a local minimum. Step number 18 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 17 DE= 9.08D-04 DEPred=-1.06D-03 R=-8.58D-01 Trust test=-8.58D-01 RLast= 5.21D-01 DXMaxT set to 8.85D-01 ITU= -1 1 0 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00433 0.00779 0.01465 0.01796 Eigenvalues --- 0.01932 0.02050 0.02173 0.02303 0.02560 Eigenvalues --- 0.04867 0.05510 0.05652 0.05799 0.05965 Eigenvalues --- 0.07024 0.08770 0.14110 0.15640 0.15916 Eigenvalues --- 0.15987 0.16023 0.16384 0.16564 0.18088 Eigenvalues --- 0.19069 0.21344 0.22279 0.22981 0.24366 Eigenvalues --- 0.24864 0.25816 0.31868 0.33924 0.34484 Eigenvalues --- 0.34774 0.34878 0.35172 0.36343 0.37598 Eigenvalues --- 0.38902 0.41677 0.42964 0.43930 0.44887 Eigenvalues --- 0.47156 0.50485 0.55704 0.59629 0.61945 Eigenvalues --- 0.88403 RFO step: Lambda=-6.31908939D-04 EMin= 3.05111183D-03 Quartic linear search produced a step of -0.68822. Iteration 1 RMS(Cart)= 0.04162056 RMS(Int)= 0.01509741 Iteration 2 RMS(Cart)= 0.01321912 RMS(Int)= 0.00055505 Iteration 3 RMS(Cart)= 0.00053888 RMS(Int)= 0.00008486 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00008486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87845 -0.00633 -0.02150 0.00302 -0.01848 2.85998 R2 2.60017 0.00673 0.01132 0.00166 0.01299 2.61316 R3 2.84332 -0.00520 -0.00991 -0.00832 -0.01823 2.82509 R4 2.03488 -0.00169 -0.00368 0.00132 -0.00236 2.03252 R5 2.05336 -0.00221 -0.00676 -0.00070 -0.00746 2.04589 R6 2.03989 0.00154 0.00234 0.00337 0.00571 2.04560 R7 2.04573 0.00118 0.00527 -0.00107 0.00421 2.04994 R8 1.79105 -0.00033 -0.00286 0.00918 0.00632 1.79736 R9 2.24489 0.00414 0.00688 0.00110 0.00798 2.25287 R10 2.67126 -0.00985 -0.02966 -0.01022 -0.03988 2.63138 R11 2.74004 0.00096 0.00583 0.00197 0.00781 2.74785 R12 2.53441 0.00277 0.00814 0.00281 0.01094 2.54535 R13 1.88667 0.00075 0.00219 -0.00076 0.00143 1.88810 R14 3.42946 0.00458 0.01329 -0.00360 0.00969 3.43915 R15 2.55085 0.00169 -0.00498 0.00525 0.00026 2.55111 R16 2.60993 -0.00106 0.00538 0.00195 0.00733 2.61726 R17 2.51931 -0.00310 -0.00636 -0.00253 -0.00888 2.51042 R18 2.02103 0.00030 -0.00003 0.00066 0.00063 2.02166 R19 2.01959 0.00166 0.00346 0.00131 0.00477 2.02436 A1 1.89983 0.00127 -0.01248 0.02463 0.01210 1.91193 A2 1.93757 -0.00248 -0.00725 0.00342 -0.00397 1.93361 A3 1.95985 -0.00159 -0.01793 -0.01098 -0.02885 1.93100 A4 1.88920 0.00114 0.02722 -0.01880 0.00847 1.89767 A5 1.95091 -0.00011 0.00211 -0.01883 -0.01630 1.93461 A6 1.82478 0.00178 0.00992 0.01925 0.02949 1.85426 A7 1.89641 0.00022 0.00363 0.01021 0.01382 1.91023 A8 1.93885 -0.00307 -0.02368 0.00201 -0.02167 1.91717 A9 1.91372 0.00248 0.01506 -0.00100 0.01401 1.92772 A10 1.88904 0.00196 0.01914 -0.00464 0.01453 1.90358 A11 1.89622 -0.00092 -0.00080 -0.00246 -0.00333 1.89289 A12 1.92867 -0.00064 -0.01272 -0.00400 -0.01676 1.91191 A13 1.94678 -0.00335 -0.01039 -0.01042 -0.02081 1.92597 A14 2.09388 0.00013 0.00681 0.00366 0.01040 2.10427 A15 2.23944 -0.00330 -0.01909 -0.00852 -0.02768 2.21176 A16 1.94983 0.00318 0.01231 0.00499 0.01727 1.96709 A17 2.24954 -0.00100 -0.00840 0.00152 -0.00688 2.24266 A18 2.01003 0.00116 0.01149 0.00234 0.01382 2.02386 A19 2.02334 -0.00016 -0.00305 -0.00386 -0.00692 2.01642 A20 2.08171 -0.00048 -0.00311 -0.00450 -0.00759 2.07412 A21 2.01964 -0.00122 0.00245 -0.00464 -0.00219 2.01745 A22 2.18174 0.00170 0.00072 0.00897 0.00971 2.19145 A23 2.10496 0.00395 0.00616 0.00718 0.01332 2.11828 A24 2.07509 -0.00475 -0.01004 -0.00893 -0.01898 2.05611 A25 2.10081 0.00080 0.00399 0.00104 0.00500 2.10581 A26 2.16288 -0.00102 -0.00875 0.00083 -0.00792 2.15496 A27 1.99141 0.00074 0.00155 -0.00139 0.00016 1.99157 A28 2.12879 0.00027 0.00715 0.00067 0.00782 2.13661 A29 2.08286 -0.00076 -0.00169 -0.00403 -0.00569 2.07717 A30 2.09667 -0.00217 -0.01901 -0.00689 -0.02590 2.07077 A31 2.10365 0.00293 0.02069 0.01091 0.03160 2.13525 D1 1.08807 -0.00036 -0.00020 -0.02858 -0.02881 1.05926 D2 -3.11892 0.00034 0.01124 -0.02666 -0.01550 -3.13442 D3 -0.98206 -0.00082 -0.01039 -0.03106 -0.04151 -1.02358 D4 -3.11734 0.00034 0.02099 -0.03414 -0.01309 -3.13043 D5 -1.04114 0.00105 0.03243 -0.03222 0.00021 -1.04093 D6 1.09571 -0.00011 0.01080 -0.03662 -0.02580 1.06991 D7 -1.08159 -0.00005 0.01763 -0.01476 0.00294 -1.07865 D8 0.99461 0.00065 0.02907 -0.01284 0.01624 1.01085 D9 3.13146 -0.00051 0.00744 -0.01724 -0.00977 3.12169 D10 -2.56995 -0.00136 -0.18393 -0.07828 -0.26214 -2.83209 D11 1.60546 0.00020 -0.18374 -0.08571 -0.26971 1.33576 D12 -0.39502 -0.00255 -0.21393 -0.08757 -0.30130 -0.69633 D13 1.60166 -0.00143 -0.03041 0.04403 0.01362 1.61528 D14 -1.46699 -0.00141 -0.03225 0.05528 0.02301 -1.44398 D15 -2.59738 -0.00063 -0.03310 0.06446 0.03146 -2.56592 D16 0.61716 -0.00061 -0.03493 0.07571 0.04085 0.65801 D17 -0.51544 0.00073 -0.01105 0.04366 0.03255 -0.48289 D18 2.69910 0.00075 -0.01288 0.05491 0.04193 2.74103 D19 -3.13035 -0.00052 -0.01082 -0.00667 -0.01769 3.13515 D20 0.03788 -0.00054 -0.01249 -0.00628 -0.01893 0.01896 D21 0.00226 0.00018 -0.00496 0.00681 0.00186 0.00412 D22 -3.11269 0.00016 -0.00663 0.00719 0.00062 -3.11208 D23 3.11970 0.00036 0.00655 0.00922 0.01557 3.13527 D24 -0.02429 0.00063 0.01111 0.00784 0.01881 -0.00548 D25 -0.01197 -0.00043 0.00008 -0.00574 -0.00569 -0.01766 D26 3.12723 -0.00017 0.00464 -0.00713 -0.00246 3.12477 D27 -3.10251 -0.00001 -0.00207 0.01256 0.01048 -3.09203 D28 0.02584 0.00020 0.00649 -0.00056 0.00592 0.03176 D29 0.01227 0.00002 -0.00022 0.01225 0.01198 0.02425 D30 3.14062 0.00023 0.00834 -0.00087 0.00742 -3.13515 D31 -3.11165 -0.00014 -0.00445 0.00487 0.00054 -3.11111 D32 -0.04408 -0.00039 -0.00315 -0.00695 -0.01010 -0.05418 D33 0.01584 0.00007 0.00467 -0.00923 -0.00454 0.01130 D34 3.08341 -0.00018 0.00596 -0.02106 -0.01518 3.06824 D35 3.10622 0.00026 0.00048 -0.00293 -0.00237 3.10385 D36 -0.05059 0.00013 -0.00315 0.00555 0.00242 -0.04816 D37 0.03739 0.00014 -0.00144 0.00802 0.00658 0.04397 D38 -3.11941 0.00001 -0.00507 0.01651 0.01137 -3.10804 D39 -0.00685 0.00029 0.00285 -0.00095 0.00185 -0.00500 D40 3.13714 0.00003 -0.00183 0.00046 -0.00143 3.13571 D41 -3.13208 0.00043 0.00684 -0.01007 -0.00325 -3.13533 D42 0.01192 0.00017 0.00216 -0.00865 -0.00653 0.00539 Item Value Threshold Converged? Maximum Force 0.009852 0.000450 NO RMS Force 0.002170 0.000300 NO Maximum Displacement 0.295223 0.001800 NO RMS Displacement 0.049831 0.001200 NO Predicted change in Energy=-4.924801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.050835 -5.032445 2.145442 2 6 0 7.235315 -4.832873 3.634274 3 8 0 6.797304 -6.366732 1.885432 4 8 0 2.760103 -2.074966 0.442673 5 6 0 3.649766 -2.769280 0.826974 6 7 0 4.969969 -2.332050 0.757307 7 6 0 6.087647 -2.974615 1.147378 8 34 0 7.687354 -2.118588 1.005027 9 7 0 5.903750 -4.218339 1.639110 10 6 0 4.628692 -4.740109 1.781200 11 6 0 3.527859 -4.095881 1.409794 12 1 0 7.919216 -4.695944 1.607375 13 1 0 8.076888 -5.422343 3.975438 14 1 0 7.426973 -3.788353 3.844081 15 1 0 5.107684 -1.413866 0.388182 16 1 0 4.602739 -5.719769 2.210266 17 1 0 2.550323 -4.519082 1.523341 18 1 0 6.350060 -5.154616 4.172373 19 1 0 6.948523 -6.559148 0.966333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513434 0.000000 3 O 1.382825 2.367071 0.000000 4 O 5.482379 6.149788 6.066284 0.000000 5 C 4.292731 4.999551 4.895813 1.192166 0.000000 6 N 3.680904 4.434281 4.570610 2.246907 1.392465 7 C 2.481638 3.309822 3.543275 3.518313 2.467404 8 Se 3.193159 3.805867 4.428773 4.959430 4.093558 9 N 1.494973 2.476166 2.339809 3.988486 2.799960 10 C 2.466761 3.199527 2.712867 3.519413 2.398543 11 C 3.718829 4.385966 4.009023 2.368306 1.454101 12 H 1.075563 2.143546 2.031634 5.902754 4.748606 13 H 2.133938 1.082641 2.626276 7.207881 6.045740 14 H 2.138836 1.082485 3.298610 6.023699 4.940520 15 H 4.467427 5.172382 5.443110 2.439499 2.038433 16 H 2.543578 3.121673 2.310886 4.450200 3.395149 17 H 4.572216 5.148170 4.645618 2.680589 2.180713 18 H 2.148130 1.084779 2.626661 6.023512 4.916616 19 H 1.931732 3.190640 0.951123 6.158325 5.026362 6 7 8 9 10 6 N 0.000000 7 C 1.346941 0.000000 8 Se 2.736990 1.819920 0.000000 9 N 2.282018 1.349988 2.827058 0.000000 10 C 2.638858 2.376395 4.102467 1.384994 0.000000 11 C 2.369920 2.806887 4.623303 2.390071 1.328460 12 H 3.874103 2.555233 2.656943 2.071526 3.295409 13 H 5.436839 4.236316 4.459806 3.410364 4.143691 14 H 4.205457 3.119002 3.303959 2.714221 3.604400 15 H 0.999140 1.993149 2.744418 3.172319 3.637832 16 H 3.704401 3.297053 4.892439 2.067158 1.069816 17 H 3.350314 3.878066 5.693867 3.368876 2.105935 18 H 4.640497 3.737896 4.586710 2.737377 2.975338 19 H 4.671908 3.690903 4.501771 2.650201 3.058517 11 12 13 14 15 11 C 0.000000 12 H 4.436568 0.000000 13 H 5.388477 2.481982 0.000000 14 H 4.606889 2.463510 1.763396 0.000000 15 H 3.276086 4.490343 6.144303 4.791715 0.000000 16 H 2.105501 3.522885 3.908197 3.791573 4.702739 17 H 1.071246 5.372463 6.113230 5.449910 4.179838 18 H 4.088714 3.041685 1.758520 1.770365 5.464138 19 H 4.238547 2.196522 3.408848 4.023388 5.495168 16 17 18 19 16 H 0.000000 17 H 2.475061 0.000000 18 H 2.687451 4.675391 0.000000 19 H 2.784713 4.880194 3.550994 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479745 1.363945 -0.149922 2 6 0 -1.981863 1.655122 1.247782 3 8 0 -1.491827 2.527187 -0.897536 4 8 0 3.675667 -0.480154 0.128480 5 6 0 2.579638 -0.015375 0.065556 6 7 0 1.462099 -0.843410 -0.000943 7 6 0 0.162935 -0.494441 -0.069086 8 34 0 -1.099386 -1.805414 -0.067722 9 7 0 -0.083031 0.832260 -0.111898 10 6 0 0.953853 1.745962 -0.021189 11 6 0 2.232889 1.396774 0.062111 12 1 0 -2.078853 0.602545 -0.617014 13 1 0 -2.997071 2.027627 1.195788 14 1 0 -1.967596 0.748871 1.839628 15 1 0 1.643394 -1.825624 0.024896 16 1 0 0.638014 2.768015 -0.033839 17 1 0 3.021178 2.119307 0.126278 18 1 0 -1.363442 2.408890 1.723318 19 1 0 -1.446942 2.324320 -1.825687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8924944 0.7328659 0.4329574 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 913.5485334569 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 0.005734 -0.000433 0.000771 Ang= 0.66 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999954 0.001634 -0.000140 0.009439 Ang= 1.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.08586178 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677177 0.001187076 -0.002667466 2 6 -0.001191455 -0.001005590 0.000260114 3 8 -0.000602037 -0.002850273 -0.000281873 4 8 0.000279791 0.000142021 -0.000484321 5 6 -0.002192877 -0.000372043 0.000920598 6 7 0.001614177 0.000096394 -0.000866746 7 6 -0.000995858 -0.000148065 0.001513458 8 34 0.000761122 -0.000825429 0.000087652 9 7 0.002024942 0.001452813 -0.000589119 10 6 0.000547793 -0.000814041 0.001088460 11 6 -0.000326886 0.000505549 -0.000698183 12 1 -0.001090959 0.002055198 -0.000406654 13 1 0.000196422 -0.000263273 -0.000246930 14 1 -0.000296144 -0.000230557 -0.000623330 15 1 -0.000238350 0.000109270 -0.000016613 16 1 -0.000165090 -0.000078819 -0.000371112 17 1 0.000598180 -0.000148830 0.000172941 18 1 0.000283139 0.000163102 0.000578982 19 1 0.000116914 0.001025495 0.002630142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850273 RMS 0.001017582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002730462 RMS 0.000770639 Search for a local minimum. Step number 19 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 18 17 19 DE= -3.41D-04 DEPred=-4.92D-04 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.4877D+00 6.3726D-01 Trust test= 6.92D-01 RLast= 2.12D-01 DXMaxT set to 8.85D-01 ITU= 1 -1 1 0 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00477 0.00776 0.01470 0.01793 Eigenvalues --- 0.01933 0.02047 0.02189 0.02307 0.02587 Eigenvalues --- 0.05168 0.05536 0.05746 0.05854 0.06013 Eigenvalues --- 0.07050 0.08667 0.14223 0.15678 0.15902 Eigenvalues --- 0.15999 0.16062 0.16460 0.16777 0.19050 Eigenvalues --- 0.20576 0.21457 0.22426 0.23102 0.24449 Eigenvalues --- 0.24863 0.25922 0.32749 0.34365 0.34476 Eigenvalues --- 0.34709 0.34881 0.35217 0.35736 0.37529 Eigenvalues --- 0.38929 0.42000 0.43042 0.44237 0.44272 Eigenvalues --- 0.47162 0.50407 0.55739 0.60097 0.63473 Eigenvalues --- 0.88418 RFO step: Lambda=-1.28841248D-04 EMin= 3.37299465D-03 Quartic linear search produced a step of -0.28625. Iteration 1 RMS(Cart)= 0.01757942 RMS(Int)= 0.00017582 Iteration 2 RMS(Cart)= 0.00020831 RMS(Int)= 0.00001646 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85998 -0.00033 -0.00365 0.00414 0.00049 2.86046 R2 2.61316 0.00141 0.00099 0.00152 0.00251 2.61567 R3 2.82509 -0.00176 0.00110 -0.00324 -0.00214 2.82294 R4 2.03252 -0.00003 -0.00085 0.00068 -0.00017 2.03235 R5 2.04589 0.00022 -0.00068 0.00141 0.00073 2.04663 R6 2.04560 -0.00040 -0.00066 -0.00025 -0.00091 2.04469 R7 2.04994 0.00001 0.00099 -0.00123 -0.00024 2.04969 R8 1.79736 -0.00273 -0.00300 -0.00074 -0.00373 1.79363 R9 2.25287 0.00003 0.00058 -0.00075 -0.00018 2.25269 R10 2.63138 0.00162 -0.00092 0.00627 0.00535 2.63673 R11 2.74785 0.00018 0.00019 -0.00082 -0.00064 2.74722 R12 2.54535 0.00014 0.00025 -0.00086 -0.00061 2.54474 R13 1.88810 0.00007 0.00050 -0.00027 0.00023 1.88833 R14 3.43915 0.00027 0.00275 0.00060 0.00335 3.44250 R15 2.55111 -0.00161 -0.00215 -0.00002 -0.00217 2.54894 R16 2.61726 -0.00012 0.00014 -0.00146 -0.00132 2.61594 R17 2.51042 0.00052 -0.00010 0.00143 0.00133 2.51175 R18 2.02166 -0.00007 -0.00019 0.00003 -0.00016 2.02150 R19 2.02436 -0.00047 0.00007 -0.00119 -0.00112 2.02324 A1 1.91193 -0.00239 -0.00866 0.00137 -0.00732 1.90461 A2 1.93361 0.00030 -0.00188 0.00036 -0.00155 1.93205 A3 1.93100 0.00078 0.00080 0.00302 0.00381 1.93480 A4 1.89767 0.00177 0.00890 -0.00347 0.00546 1.90314 A5 1.93461 0.00123 0.00554 0.00645 0.01203 1.94664 A6 1.85426 -0.00159 -0.00432 -0.00804 -0.01230 1.84196 A7 1.91023 -0.00052 -0.00245 -0.00098 -0.00343 1.90680 A8 1.91717 -0.00096 -0.00365 0.00178 -0.00187 1.91531 A9 1.92772 0.00122 0.00226 0.00146 0.00371 1.93143 A10 1.90358 0.00055 0.00380 -0.00276 0.00105 1.90463 A11 1.89289 -0.00018 0.00062 -0.00051 0.00011 1.89300 A12 1.91191 -0.00010 -0.00049 0.00092 0.00042 1.91234 A13 1.92597 -0.00107 0.00163 -0.00440 -0.00277 1.92320 A14 2.10427 -0.00026 -0.00014 -0.00190 -0.00204 2.10223 A15 2.21176 0.00066 -0.00002 0.00368 0.00366 2.21542 A16 1.96709 -0.00040 0.00018 -0.00176 -0.00158 1.96552 A17 2.24266 -0.00044 -0.00153 0.00052 -0.00101 2.24165 A18 2.02386 -0.00002 0.00082 -0.00206 -0.00124 2.02261 A19 2.01642 0.00045 0.00071 0.00151 0.00222 2.01864 A20 2.07412 0.00164 0.00088 0.00419 0.00507 2.07919 A21 2.01745 0.00031 0.00164 -0.00088 0.00076 2.01821 A22 2.19145 -0.00195 -0.00248 -0.00321 -0.00570 2.18576 A23 2.11828 -0.00125 -0.00125 -0.00272 -0.00397 2.11431 A24 2.05611 0.00053 0.00125 0.00152 0.00278 2.05890 A25 2.10581 0.00073 0.00023 0.00109 0.00132 2.10714 A26 2.15496 -0.00049 -0.00137 0.00020 -0.00117 2.15379 A27 1.99157 0.00044 0.00060 0.00176 0.00235 1.99392 A28 2.13661 0.00005 0.00073 -0.00199 -0.00126 2.13535 A29 2.07717 0.00028 0.00093 0.00058 0.00151 2.07868 A30 2.07077 0.00030 -0.00049 0.00341 0.00292 2.07369 A31 2.13525 -0.00058 -0.00044 -0.00399 -0.00443 2.13082 D1 1.05926 0.00004 0.00816 0.00501 0.01318 1.07244 D2 -3.13442 -0.00019 0.00911 0.00211 0.01122 -3.12320 D3 -1.02358 -0.00015 0.00756 0.00535 0.01292 -1.01066 D4 -3.13043 0.00089 0.01248 0.00182 0.01429 -3.11614 D5 -1.04093 0.00066 0.01343 -0.00108 0.01233 -1.02860 D6 1.06991 0.00069 0.01188 0.00216 0.01403 1.08394 D7 -1.07865 -0.00041 0.00649 -0.00602 0.00048 -1.07817 D8 1.01085 -0.00064 0.00744 -0.00892 -0.00148 1.00938 D9 3.12169 -0.00060 0.00589 -0.00568 0.00022 3.12192 D10 -2.83209 0.00018 -0.00146 0.04783 0.04638 -2.78571 D11 1.33576 0.00018 0.00078 0.04870 0.04939 1.38515 D12 -0.69633 0.00035 -0.00273 0.05683 0.05417 -0.64216 D13 1.61528 0.00052 -0.01655 -0.00454 -0.02110 1.59418 D14 -1.44398 0.00049 -0.02000 -0.00306 -0.02307 -1.46705 D15 -2.56592 -0.00111 -0.02277 -0.00484 -0.02761 -2.59352 D16 0.65801 -0.00115 -0.02622 -0.00336 -0.02957 0.62843 D17 -0.48289 0.00039 -0.01391 -0.00349 -0.01741 -0.50030 D18 2.74103 0.00035 -0.01736 -0.00202 -0.01937 2.72166 D19 3.13515 0.00012 0.00056 0.00199 0.00255 3.13770 D20 0.01896 0.00019 0.00022 0.00388 0.00409 0.02304 D21 0.00412 -0.00019 -0.00260 -0.00083 -0.00343 0.00068 D22 -3.11208 -0.00013 -0.00294 0.00105 -0.00189 -3.11397 D23 3.13527 -0.00026 -0.00173 -0.00404 -0.00579 3.12949 D24 -0.00548 -0.00019 -0.00076 -0.00323 -0.00401 -0.00948 D25 -0.01766 0.00007 0.00166 -0.00105 0.00062 -0.01705 D26 3.12477 0.00014 0.00263 -0.00024 0.00240 3.12717 D27 -3.09203 -0.00018 -0.00386 -0.00134 -0.00523 -3.09726 D28 0.03176 0.00029 0.00101 0.00426 0.00526 0.03702 D29 0.02425 -0.00025 -0.00352 -0.00326 -0.00681 0.01745 D30 -3.13515 0.00022 0.00135 0.00234 0.00368 -3.13146 D31 -3.11111 -0.00031 -0.00200 -0.00434 -0.00635 -3.11746 D32 -0.05418 -0.00029 0.00158 -0.00584 -0.00427 -0.05845 D33 0.01130 0.00024 0.00324 0.00178 0.00500 0.01630 D34 3.06824 0.00026 0.00682 0.00027 0.00708 3.07532 D35 3.10385 0.00012 0.00088 0.00282 0.00368 3.10754 D36 -0.04816 -0.00015 -0.00200 -0.00062 -0.00263 -0.05080 D37 0.04397 0.00018 -0.00248 0.00447 0.00199 0.04596 D38 -3.10804 -0.00009 -0.00536 0.00104 -0.00433 -3.11237 D39 -0.00500 -0.00005 0.00065 -0.00069 -0.00004 -0.00504 D40 3.13571 -0.00012 -0.00035 -0.00153 -0.00188 3.13383 D41 -3.13533 0.00023 0.00377 0.00299 0.00676 -3.12857 D42 0.00539 0.00017 0.00277 0.00216 0.00492 0.01031 Item Value Threshold Converged? Maximum Force 0.002730 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.057597 0.001800 NO RMS Displacement 0.017651 0.001200 NO Predicted change in Energy=-1.288350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.044448 -5.035653 2.141168 2 6 0 7.243502 -4.824827 3.626829 3 8 0 6.784130 -6.374247 1.903922 4 8 0 2.761739 -2.067494 0.438574 5 6 0 3.646761 -2.764662 0.828100 6 7 0 4.970312 -2.327104 0.768011 7 6 0 6.084240 -2.972970 1.162226 8 34 0 7.692888 -2.128474 1.029387 9 7 0 5.897186 -4.219965 1.641171 10 6 0 4.622397 -4.743200 1.773123 11 6 0 3.523301 -4.095314 1.400425 12 1 0 7.901992 -4.696180 1.587981 13 1 0 8.095038 -5.405770 3.959009 14 1 0 7.429466 -3.777629 3.825633 15 1 0 5.109460 -1.406677 0.404730 16 1 0 4.592819 -5.728346 2.188977 17 1 0 2.547546 -4.523203 1.505834 18 1 0 6.369044 -5.149936 4.180088 19 1 0 6.964733 -6.587350 0.996812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513691 0.000000 3 O 1.384155 2.362231 0.000000 4 O 5.481823 6.152566 6.072479 0.000000 5 C 4.292530 5.001371 4.901998 1.192073 0.000000 6 N 3.677476 4.424800 4.578165 2.248048 1.395297 7 C 2.476890 3.293559 3.550866 3.518888 2.469075 8 Se 3.179342 3.770805 4.429135 4.966791 4.100780 9 N 1.493838 2.474119 2.344491 3.988784 2.800607 10 C 2.467249 3.211399 2.711183 3.521714 2.399905 11 C 3.719060 4.396472 4.009994 2.370061 1.453765 12 H 1.075472 2.146407 2.040917 5.886707 4.734466 13 H 2.131965 1.083029 2.622940 7.209829 6.046918 14 H 2.137355 1.082003 3.294216 6.015348 4.931548 15 H 4.464175 5.159439 5.452417 2.439185 2.040308 16 H 2.548056 3.147997 2.302235 4.451809 3.395649 17 H 4.570381 5.161551 4.640419 2.686155 2.181757 18 H 2.150913 1.084650 2.617664 6.042601 4.933171 19 H 1.929681 3.178237 0.949147 6.197249 5.064617 6 7 8 9 10 6 N 0.000000 7 C 1.346619 0.000000 8 Se 2.742298 1.821694 0.000000 9 N 2.281321 1.348842 2.823679 0.000000 10 C 2.639851 2.375688 4.100958 1.384295 0.000000 11 C 2.370728 2.806207 4.625104 2.389315 1.329162 12 H 3.857410 2.540658 2.636070 2.061275 3.285153 13 H 5.424441 4.217087 4.414190 3.407208 4.156481 14 H 4.183361 3.090444 3.257007 2.704703 3.608983 15 H 0.999261 1.994309 2.754140 3.172363 3.638972 16 H 3.705413 3.297066 4.890210 2.068012 1.069729 17 H 3.352167 3.876789 5.695286 3.366060 2.103533 18 H 4.644039 3.731994 4.561656 2.744739 3.001615 19 H 4.709539 3.723759 4.518058 2.675700 3.080599 11 12 13 14 15 11 C 0.000000 12 H 4.423703 0.000000 13 H 5.400410 2.482451 0.000000 14 H 4.608762 2.464570 1.763978 0.000000 15 H 3.276596 4.474276 6.126934 4.765125 0.000000 16 H 2.105345 3.518122 3.937336 3.811890 4.703964 17 H 1.070654 5.357869 6.129574 5.456235 4.181934 18 H 4.115460 3.045462 1.758801 1.770129 5.463686 19 H 4.268091 2.191908 3.383539 4.014068 5.534616 16 17 18 19 16 H 0.000000 17 H 2.470263 0.000000 18 H 2.730212 4.706196 0.000000 19 H 2.790183 4.902178 3.543198 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466991 1.366868 -0.155364 2 6 0 -1.982073 1.634372 1.242632 3 8 0 -1.474720 2.548941 -0.875455 4 8 0 3.677981 -0.503982 0.126708 5 6 0 2.585645 -0.030228 0.068423 6 7 0 1.460695 -0.852982 0.001959 7 6 0 0.164283 -0.494745 -0.064100 8 34 0 -1.114831 -1.791809 -0.071956 9 7 0 -0.072791 0.832268 -0.111079 10 6 0 0.968142 1.740405 -0.021517 11 6 0 2.245637 1.383205 0.062657 12 1 0 -2.052150 0.605639 -0.639882 13 1 0 -3.001290 1.996002 1.184559 14 1 0 -1.962781 0.719760 1.820422 15 1 0 1.637149 -1.836204 0.027666 16 1 0 0.660385 2.764708 -0.041752 17 1 0 3.034881 2.104052 0.124073 18 1 0 -1.377705 2.388240 1.735470 19 1 0 -1.463507 2.365381 -1.806615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8978731 0.7308662 0.4329087 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 913.8625535057 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 -0.002004 0.000297 0.002947 Ang= -0.41 deg. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2888.08598336 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376141 0.000710757 -0.000079007 2 6 0.000120553 -0.000354313 -0.000006341 3 8 0.000248124 -0.000226316 -0.000273616 4 8 0.000251237 -0.000170004 0.000049828 5 6 -0.000240204 0.000173496 0.000007385 6 7 0.000328545 -0.000047325 0.000009361 7 6 -0.000205285 0.000070450 -0.000293953 8 34 -0.000342188 -0.000013726 0.000053155 9 7 0.000518759 -0.000109604 0.000014931 10 6 -0.000167902 -0.000105622 0.000044157 11 6 0.000098465 0.000111194 -0.000091257 12 1 0.000026136 -0.000200566 0.000089122 13 1 -0.000020444 -0.000006171 -0.000003707 14 1 -0.000061720 -0.000070059 -0.000109181 15 1 -0.000060463 -0.000020072 0.000054167 16 1 0.000058892 0.000078856 -0.000026264 17 1 -0.000022061 0.000003592 0.000049724 18 1 0.000000862 0.000014946 0.000064756 19 1 -0.000155165 0.000160489 0.000446738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710757 RMS 0.000197531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492508 RMS 0.000123612 Search for a local minimum. Step number 20 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 17 19 20 DE= -1.22D-04 DEPred=-1.29D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.4877D+00 3.4153D-01 Trust test= 9.44D-01 RLast= 1.14D-01 DXMaxT set to 8.85D-01 ITU= 1 1 -1 1 0 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00529 0.00786 0.01471 0.01793 Eigenvalues --- 0.01930 0.02039 0.02187 0.02312 0.02583 Eigenvalues --- 0.05427 0.05603 0.05751 0.05867 0.06135 Eigenvalues --- 0.07173 0.08686 0.14174 0.15635 0.15862 Eigenvalues --- 0.15997 0.16058 0.16471 0.16606 0.19093 Eigenvalues --- 0.19809 0.21492 0.22404 0.22979 0.24407 Eigenvalues --- 0.24890 0.26221 0.32645 0.34434 0.34460 Eigenvalues --- 0.34744 0.34881 0.35225 0.35708 0.37447 Eigenvalues --- 0.39136 0.42011 0.43055 0.44113 0.44401 Eigenvalues --- 0.47298 0.50341 0.55669 0.60836 0.62236 Eigenvalues --- 0.88309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 RFO step: Lambda=-7.99583838D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85416 0.14584 Iteration 1 RMS(Cart)= 0.00334546 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86046 -0.00011 -0.00007 -0.00028 -0.00036 2.86011 R2 2.61567 0.00002 -0.00037 0.00032 -0.00004 2.61563 R3 2.82294 -0.00014 0.00031 -0.00089 -0.00058 2.82237 R4 2.03235 -0.00009 0.00003 -0.00024 -0.00021 2.03214 R5 2.04663 -0.00001 -0.00011 0.00005 -0.00006 2.04657 R6 2.04469 -0.00010 0.00013 -0.00039 -0.00026 2.04443 R7 2.04969 0.00003 0.00004 0.00005 0.00008 2.04978 R8 1.79363 -0.00049 0.00054 -0.00126 -0.00072 1.79291 R9 2.25269 -0.00030 0.00003 -0.00030 -0.00027 2.25242 R10 2.63673 -0.00009 -0.00078 0.00064 -0.00014 2.63659 R11 2.74722 -0.00009 0.00009 -0.00025 -0.00015 2.74706 R12 2.54474 -0.00030 0.00009 -0.00058 -0.00049 2.54425 R13 1.88833 -0.00005 -0.00003 -0.00003 -0.00007 1.88826 R14 3.44250 -0.00031 -0.00049 -0.00078 -0.00127 3.44124 R15 2.54894 0.00009 0.00032 -0.00016 0.00016 2.54910 R16 2.61594 0.00008 0.00019 -0.00001 0.00018 2.61612 R17 2.51175 0.00000 -0.00019 0.00020 0.00001 2.51176 R18 2.02150 -0.00008 0.00002 -0.00023 -0.00020 2.02129 R19 2.02324 0.00002 0.00016 -0.00010 0.00007 2.02331 A1 1.90461 -0.00031 0.00107 -0.00341 -0.00235 1.90227 A2 1.93205 0.00034 0.00023 0.00169 0.00192 1.93397 A3 1.93480 -0.00001 -0.00056 0.00056 0.00000 1.93481 A4 1.90314 0.00000 -0.00080 0.00104 0.00025 1.90338 A5 1.94664 0.00003 -0.00175 0.00097 -0.00078 1.94586 A6 1.84196 -0.00003 0.00179 -0.00066 0.00114 1.84310 A7 1.90680 0.00001 0.00050 -0.00033 0.00017 1.90697 A8 1.91531 -0.00016 0.00027 -0.00162 -0.00135 1.91396 A9 1.93143 0.00011 -0.00054 0.00155 0.00100 1.93244 A10 1.90463 0.00007 -0.00015 0.00053 0.00038 1.90500 A11 1.89300 -0.00003 -0.00002 0.00009 0.00007 1.89307 A12 1.91234 0.00001 -0.00006 -0.00020 -0.00026 1.91208 A13 1.92320 -0.00006 0.00040 -0.00133 -0.00093 1.92227 A14 2.10223 -0.00002 0.00030 -0.00039 -0.00009 2.10214 A15 2.21542 0.00005 -0.00053 0.00078 0.00024 2.21567 A16 1.96552 -0.00003 0.00023 -0.00038 -0.00015 1.96537 A17 2.24165 0.00003 0.00015 -0.00012 0.00003 2.24168 A18 2.02261 -0.00006 0.00018 -0.00050 -0.00032 2.02230 A19 2.01864 0.00003 -0.00032 0.00057 0.00025 2.01889 A20 2.07919 -0.00029 -0.00074 0.00000 -0.00074 2.07845 A21 2.01821 0.00015 -0.00011 0.00056 0.00045 2.01866 A22 2.18576 0.00014 0.00083 -0.00057 0.00026 2.18602 A23 2.11431 0.00039 0.00058 0.00063 0.00121 2.11552 A24 2.05890 -0.00018 -0.00041 -0.00027 -0.00067 2.05822 A25 2.10714 -0.00021 -0.00019 -0.00038 -0.00057 2.10657 A26 2.15379 0.00001 0.00017 -0.00007 0.00010 2.15389 A27 1.99392 -0.00006 -0.00034 0.00002 -0.00032 1.99360 A28 2.13535 0.00005 0.00018 0.00005 0.00023 2.13558 A29 2.07868 0.00004 -0.00022 0.00037 0.00015 2.07882 A30 2.07369 -0.00001 -0.00043 0.00038 -0.00004 2.07365 A31 2.13082 -0.00003 0.00065 -0.00075 -0.00010 2.13071 D1 1.07244 -0.00005 -0.00192 0.00267 0.00075 1.07320 D2 -3.12320 -0.00006 -0.00164 0.00214 0.00050 -3.12269 D3 -1.01066 -0.00008 -0.00188 0.00183 -0.00006 -1.01071 D4 -3.11614 -0.00003 -0.00208 0.00283 0.00074 -3.11540 D5 -1.02860 -0.00004 -0.00180 0.00230 0.00050 -1.02810 D6 1.08394 -0.00007 -0.00205 0.00198 -0.00006 1.08388 D7 -1.07817 0.00013 -0.00007 0.00341 0.00334 -1.07483 D8 1.00938 0.00012 0.00022 0.00287 0.00309 1.01246 D9 3.12192 0.00010 -0.00003 0.00256 0.00253 3.12444 D10 -2.78571 0.00011 -0.00676 -0.00021 -0.00698 -2.79268 D11 1.38515 -0.00012 -0.00720 -0.00083 -0.00804 1.37711 D12 -0.64216 -0.00011 -0.00790 -0.00122 -0.00912 -0.65128 D13 1.59418 0.00012 0.00308 0.00233 0.00541 1.59958 D14 -1.46705 0.00013 0.00336 0.00258 0.00594 -1.46111 D15 -2.59352 -0.00005 0.00403 -0.00018 0.00385 -2.58968 D16 0.62843 -0.00004 0.00431 0.00007 0.00438 0.63282 D17 -0.50030 -0.00003 0.00254 0.00114 0.00368 -0.49661 D18 2.72166 -0.00002 0.00283 0.00139 0.00422 2.72588 D19 3.13770 0.00001 -0.00037 0.00068 0.00031 3.13801 D20 0.02304 0.00004 -0.00060 0.00253 0.00194 0.02498 D21 0.00068 0.00000 0.00050 -0.00053 -0.00003 0.00065 D22 -3.11397 0.00003 0.00028 0.00132 0.00160 -3.11237 D23 3.12949 -0.00000 0.00084 -0.00124 -0.00040 3.12909 D24 -0.00948 -0.00003 0.00058 -0.00190 -0.00131 -0.01080 D25 -0.01705 0.00001 -0.00009 0.00006 -0.00003 -0.01708 D26 3.12717 -0.00002 -0.00035 -0.00060 -0.00095 3.12622 D27 -3.09726 0.00007 0.00076 0.00202 0.00279 -3.09447 D28 0.03702 -0.00001 -0.00077 0.00076 -0.00000 0.03701 D29 0.01745 0.00004 0.00099 0.00016 0.00115 0.01860 D30 -3.13146 -0.00004 -0.00054 -0.00110 -0.00164 -3.13310 D31 -3.11746 0.00003 0.00093 -0.00024 0.00068 -3.11678 D32 -0.05845 0.00002 0.00062 -0.00049 0.00013 -0.05832 D33 0.01630 -0.00006 -0.00073 -0.00158 -0.00231 0.01399 D34 3.07532 -0.00007 -0.00103 -0.00183 -0.00286 3.07246 D35 3.10754 -0.00001 -0.00054 -0.00012 -0.00066 3.10687 D36 -0.05080 0.00001 0.00038 -0.00055 -0.00016 -0.05096 D37 0.04596 -0.00002 -0.00029 0.00008 -0.00021 0.04575 D38 -3.11237 -0.00001 0.00063 -0.00035 0.00028 -3.11209 D39 -0.00504 0.00000 0.00001 0.00013 0.00014 -0.00490 D40 3.13383 0.00003 0.00027 0.00081 0.00109 3.13492 D41 -3.12857 -0.00001 -0.00099 0.00059 -0.00039 -3.12896 D42 0.01031 0.00001 -0.00072 0.00127 0.00056 0.01087 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.010785 0.001800 NO RMS Displacement 0.003344 0.001200 NO Predicted change in Energy=-3.998985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.045151 -5.034148 2.141694 2 6 0 7.242172 -4.828192 3.628119 3 8 0 6.786588 -6.372764 1.902793 4 8 0 2.761633 -2.068705 0.437026 5 6 0 3.646831 -2.765064 0.827160 6 7 0 4.970286 -2.327794 0.764659 7 6 0 6.084416 -2.972844 1.158754 8 34 0 7.691258 -2.126347 1.025980 9 7 0 5.898419 -4.219003 1.640512 10 6 0 4.623602 -4.741816 1.774835 11 6 0 3.524129 -4.094521 1.402209 12 1 0 7.904029 -4.694427 1.590952 13 1 0 8.094245 -5.408805 3.959396 14 1 0 7.426295 -3.781264 3.829294 15 1 0 5.108671 -1.407548 0.400720 16 1 0 4.594636 -5.725908 2.192942 17 1 0 2.548400 -4.521848 1.510465 18 1 0 6.367762 -5.155643 4.180155 19 1 0 6.962477 -6.582358 0.994336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513503 0.000000 3 O 1.384132 2.360087 0.000000 4 O 5.481630 6.154110 6.072368 0.000000 5 C 4.292472 5.002833 4.902097 1.191929 0.000000 6 N 3.677723 4.428641 4.577782 2.247802 1.395221 7 C 2.477530 3.298557 3.550506 3.518415 2.468795 8 Se 3.180814 3.777932 4.429366 4.965017 4.099376 9 N 1.493532 2.475351 2.344423 3.988933 2.800916 10 C 2.466564 3.209210 2.711987 3.521673 2.399941 11 C 3.718512 4.395087 4.010563 2.370002 1.453683 12 H 1.075360 2.146158 2.040278 5.888140 4.735984 13 H 2.131902 1.082998 2.620840 7.211110 6.048121 14 H 2.136114 1.081865 3.291885 6.016594 4.932527 15 H 4.464658 5.164178 5.452064 2.438654 2.040018 16 H 2.546798 3.142463 2.303749 4.451772 3.395628 17 H 4.569647 5.158469 4.641341 2.686196 2.181685 18 H 2.151497 1.084694 2.615947 6.045193 4.935677 19 H 1.928787 3.176813 0.948768 6.191182 5.058971 6 7 8 9 10 6 N 0.000000 7 C 1.346361 0.000000 8 Se 2.740905 1.821024 0.000000 9 N 2.281496 1.348925 2.823319 0.000000 10 C 2.639725 2.375457 4.100241 1.384389 0.000000 11 C 2.370478 2.805798 4.623875 2.389464 1.329166 12 H 3.858829 2.541974 2.638086 2.061784 3.285918 13 H 5.427532 4.221009 4.420617 3.408006 4.154822 14 H 4.187666 3.096121 3.266118 2.704956 3.605350 15 H 0.999227 1.994203 2.752704 3.172549 3.638794 16 H 3.705170 3.296718 4.889551 2.067798 1.069622 17 H 3.351960 3.876407 5.694045 3.366193 2.103507 18 H 4.649224 3.738149 4.569146 2.747246 2.999818 19 H 4.703498 3.718415 4.515324 2.671181 3.076867 11 12 13 14 15 11 C 0.000000 12 H 4.424820 0.000000 13 H 5.399307 2.481138 0.000000 14 H 4.606058 2.464198 1.764079 0.000000 15 H 3.276214 4.475964 6.130896 4.770852 0.000000 16 H 2.105390 3.518298 3.932961 3.804942 4.703671 17 H 1.070689 5.359013 6.127019 5.451541 4.181553 18 H 4.114512 3.045785 1.758855 1.769891 5.469703 19 H 4.263558 2.192431 3.383742 4.012262 5.528800 16 17 18 19 16 H 0.000000 17 H 2.470348 0.000000 18 H 2.723636 4.702814 0.000000 19 H 2.788697 4.898588 3.540995 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471842 1.362348 -0.155090 2 6 0 -1.987038 1.635418 1.241584 3 8 0 -1.484028 2.542377 -0.878419 4 8 0 3.678840 -0.492259 0.126287 5 6 0 2.585092 -0.022100 0.068298 6 7 0 1.463013 -0.848539 0.000629 7 6 0 0.165664 -0.494727 -0.065640 8 34 0 -1.107779 -1.796435 -0.070688 9 7 0 -0.076519 0.831485 -0.111550 10 6 0 0.961471 1.743013 -0.020852 11 6 0 2.240130 1.390052 0.063603 12 1 0 -2.056767 0.599136 -0.636514 13 1 0 -3.007430 1.993435 1.182336 14 1 0 -1.964189 0.723233 1.822816 15 1 0 1.642973 -1.831073 0.027008 16 1 0 0.650038 2.766113 -0.039990 17 1 0 3.026800 2.113599 0.126879 18 1 0 -1.384985 2.393167 1.731390 19 1 0 -1.466757 2.355604 -1.808461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8968503 0.7314163 0.4328871 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 913.8657589046 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000421 -0.000010 -0.001628 Ang= 0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -2888.08598672 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226642 0.000230331 0.000098814 2 6 0.000028647 0.000127146 -0.000007732 3 8 0.000003665 -0.000191092 -0.000242359 4 8 0.000019446 -0.000029166 0.000021171 5 6 -0.000044707 0.000033237 -0.000034566 6 7 0.000046679 -0.000081087 -0.000083488 7 6 -0.000033942 0.000151277 0.000158240 8 34 0.000042231 -0.000023116 -0.000016426 9 7 0.000301400 -0.000146043 -0.000013827 10 6 -0.000128414 -0.000006054 0.000051294 11 6 0.000019038 -0.000006836 0.000010875 12 1 0.000006165 0.000018253 0.000019326 13 1 -0.000023184 0.000000991 -0.000044644 14 1 0.000023270 0.000056273 0.000086782 15 1 -0.000003825 -0.000012935 0.000013064 16 1 0.000005157 -0.000017220 -0.000010291 17 1 0.000004738 -0.000010599 0.000007959 18 1 0.000007530 0.000003016 -0.000031153 19 1 -0.000047252 -0.000096376 0.000016961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301400 RMS 0.000089858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325063 RMS 0.000060962 Search for a local minimum. Step number 21 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 17 19 20 21 DE= -3.36D-06 DEPred=-4.00D-06 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 1.4877D+00 6.1039D-02 Trust test= 8.39D-01 RLast= 2.03D-02 DXMaxT set to 8.85D-01 ITU= 1 1 1 -1 1 0 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00338 0.00507 0.00798 0.01469 0.01791 Eigenvalues --- 0.01899 0.01999 0.02186 0.02330 0.02571 Eigenvalues --- 0.05503 0.05750 0.05834 0.06018 0.06166 Eigenvalues --- 0.07103 0.08649 0.14109 0.15674 0.15908 Eigenvalues --- 0.15997 0.16032 0.16467 0.17005 0.19087 Eigenvalues --- 0.21146 0.22133 0.22271 0.23217 0.24517 Eigenvalues --- 0.24731 0.26241 0.32397 0.34429 0.34495 Eigenvalues --- 0.34797 0.35111 0.35363 0.35968 0.37964 Eigenvalues --- 0.39053 0.42012 0.43016 0.43692 0.45441 Eigenvalues --- 0.46971 0.50131 0.55831 0.61248 0.61503 Eigenvalues --- 0.87568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 RFO step: Lambda=-1.36344583D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98264 -0.00533 0.02270 Iteration 1 RMS(Cart)= 0.00078264 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86011 0.00003 -0.00000 0.00001 0.00001 2.86011 R2 2.61563 0.00033 -0.00006 0.00068 0.00063 2.61626 R3 2.82237 -0.00029 0.00006 -0.00091 -0.00085 2.82152 R4 2.03214 0.00000 0.00001 -0.00002 -0.00001 2.03212 R5 2.04657 -0.00003 -0.00002 -0.00006 -0.00008 2.04649 R6 2.04443 0.00007 0.00003 0.00013 0.00016 2.04459 R7 2.04978 -0.00002 0.00000 -0.00004 -0.00004 2.04973 R8 1.79291 -0.00000 0.00010 -0.00011 -0.00002 1.79290 R9 2.25242 -0.00004 0.00001 -0.00007 -0.00006 2.25236 R10 2.63659 0.00004 -0.00012 0.00018 0.00007 2.63665 R11 2.74706 0.00001 0.00002 -0.00002 -0.00000 2.74706 R12 2.54425 -0.00002 0.00002 -0.00013 -0.00011 2.54414 R13 1.88826 -0.00002 -0.00000 -0.00002 -0.00002 1.88824 R14 3.44124 0.00003 -0.00005 0.00002 -0.00004 3.44120 R15 2.54910 0.00001 0.00005 0.00000 0.00005 2.54915 R16 2.61612 0.00009 0.00003 0.00015 0.00018 2.61629 R17 2.51176 -0.00004 -0.00003 -0.00003 -0.00006 2.51170 R18 2.02129 0.00001 0.00001 0.00000 0.00001 2.02130 R19 2.02331 0.00000 0.00002 -0.00002 0.00001 2.02331 A1 1.90227 0.00013 0.00021 0.00030 0.00051 1.90278 A2 1.93397 -0.00004 0.00000 0.00022 0.00022 1.93419 A3 1.93481 -0.00005 -0.00009 -0.00040 -0.00049 1.93432 A4 1.90338 -0.00005 -0.00013 0.00011 -0.00002 1.90336 A5 1.94586 -0.00003 -0.00026 -0.00001 -0.00027 1.94559 A6 1.84310 0.00002 0.00026 -0.00023 0.00003 1.84313 A7 1.90697 -0.00007 0.00007 -0.00045 -0.00038 1.90660 A8 1.91396 0.00013 0.00007 0.00045 0.00051 1.91447 A9 1.93244 -0.00004 -0.00010 0.00000 -0.00010 1.93234 A10 1.90500 -0.00002 -0.00003 0.00003 -0.00000 1.90500 A11 1.89307 0.00003 -0.00000 0.00002 0.00001 1.89308 A12 1.91208 -0.00003 -0.00001 -0.00005 -0.00006 1.91202 A13 1.92227 0.00019 0.00008 0.00072 0.00080 1.92307 A14 2.10214 0.00001 0.00005 -0.00004 0.00001 2.10215 A15 2.21567 -0.00002 -0.00009 0.00009 0.00000 2.21567 A16 1.96537 0.00001 0.00004 -0.00005 -0.00001 1.96535 A17 2.24168 0.00002 0.00002 0.00004 0.00006 2.24175 A18 2.02230 -0.00001 0.00003 -0.00013 -0.00010 2.02220 A19 2.01889 -0.00001 -0.00005 0.00007 0.00001 2.01890 A20 2.07845 0.00007 -0.00010 0.00032 0.00022 2.07868 A21 2.01866 -0.00004 -0.00003 -0.00006 -0.00008 2.01858 A22 2.18602 -0.00004 0.00012 -0.00026 -0.00013 2.18589 A23 2.11552 -0.00001 0.00007 -0.00001 0.00006 2.11558 A24 2.05822 -0.00001 -0.00005 -0.00003 -0.00008 2.05814 A25 2.10657 0.00002 -0.00002 0.00000 -0.00002 2.10655 A26 2.15389 -0.00001 0.00002 -0.00005 -0.00003 2.15386 A27 1.99360 0.00000 -0.00005 0.00003 -0.00002 1.99358 A28 2.13558 0.00001 0.00002 0.00002 0.00004 2.13563 A29 2.07882 -0.00001 -0.00004 0.00003 -0.00001 2.07882 A30 2.07365 0.00002 -0.00007 0.00015 0.00008 2.07373 A31 2.13071 -0.00001 0.00010 -0.00018 -0.00007 2.13064 D1 1.07320 -0.00001 -0.00031 -0.00036 -0.00068 1.07252 D2 -3.12269 0.00000 -0.00026 -0.00033 -0.00060 -3.12329 D3 -1.01071 0.00003 -0.00029 -0.00010 -0.00039 -1.01111 D4 -3.11540 -0.00001 -0.00034 0.00010 -0.00024 -3.11563 D5 -1.02810 0.00000 -0.00029 0.00013 -0.00016 -1.02826 D6 1.08388 0.00002 -0.00032 0.00036 0.00005 1.08392 D7 -1.07483 -0.00003 -0.00007 -0.00030 -0.00036 -1.07520 D8 1.01246 -0.00002 -0.00002 -0.00026 -0.00028 1.01218 D9 3.12444 -0.00000 -0.00005 -0.00003 -0.00008 3.12436 D10 -2.79268 -0.00001 -0.00093 -0.00050 -0.00143 -2.79411 D11 1.37711 -0.00002 -0.00098 -0.00101 -0.00200 1.37512 D12 -0.65128 0.00000 -0.00107 -0.00080 -0.00187 -0.65314 D13 1.59958 -0.00006 0.00039 -0.00124 -0.00085 1.59873 D14 -1.46111 -0.00006 0.00042 -0.00072 -0.00029 -1.46141 D15 -2.58968 0.00005 0.00056 -0.00066 -0.00010 -2.58978 D16 0.63282 0.00005 0.00060 -0.00014 0.00046 0.63327 D17 -0.49661 -0.00000 0.00033 -0.00074 -0.00041 -0.49702 D18 2.72588 0.00000 0.00037 -0.00022 0.00015 2.72603 D19 3.13801 -0.00002 -0.00006 -0.00034 -0.00040 3.13760 D20 0.02498 0.00000 -0.00013 0.00076 0.00064 0.02562 D21 0.00065 -0.00001 0.00008 -0.00046 -0.00038 0.00027 D22 -3.11237 0.00001 0.00002 0.00064 0.00066 -3.11171 D23 3.12909 -0.00001 0.00014 -0.00062 -0.00048 3.12860 D24 -0.01080 0.00000 0.00011 -0.00037 -0.00026 -0.01106 D25 -0.01708 -0.00002 -0.00001 -0.00050 -0.00051 -0.01759 D26 3.12622 -0.00000 -0.00004 -0.00025 -0.00028 3.12594 D27 -3.09447 -0.00002 0.00007 0.00038 0.00045 -3.09402 D28 0.03701 0.00004 -0.00012 0.00162 0.00150 0.03851 D29 0.01860 -0.00003 0.00013 -0.00073 -0.00059 0.01801 D30 -3.13310 0.00003 -0.00006 0.00052 0.00046 -3.13264 D31 -3.11678 -0.00004 0.00013 -0.00129 -0.00116 -3.11794 D32 -0.05832 -0.00005 0.00009 -0.00183 -0.00173 -0.06005 D33 0.01399 0.00002 -0.00007 0.00005 -0.00003 0.01397 D34 3.07246 0.00001 -0.00011 -0.00049 -0.00060 3.07185 D35 3.10687 0.00002 -0.00007 0.00051 0.00044 3.10731 D36 -0.05096 0.00000 0.00006 -0.00000 0.00006 -0.05090 D37 0.04575 0.00003 -0.00004 0.00103 0.00099 0.04673 D38 -3.11209 0.00001 0.00009 0.00052 0.00061 -3.11148 D39 -0.00490 0.00001 -0.00000 0.00022 0.00021 -0.00469 D40 3.13492 -0.00001 0.00002 -0.00004 -0.00002 3.13491 D41 -3.12896 0.00003 -0.00015 0.00077 0.00062 -3.12834 D42 0.01087 0.00001 -0.00012 0.00051 0.00039 0.01126 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.003728 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in Energy=-6.815999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.044856 -5.033952 2.141725 2 6 0 7.242525 -4.827956 3.628062 3 8 0 6.786332 -6.372806 1.902198 4 8 0 2.761865 -2.069477 0.435646 5 6 0 3.646962 -2.765480 0.826543 6 7 0 4.970422 -2.328075 0.764354 7 6 0 6.084424 -2.972499 1.159636 8 34 0 7.691254 -2.125889 1.027706 9 7 0 5.898509 -4.218927 1.640804 10 6 0 4.623610 -4.741754 1.775264 11 6 0 3.524188 -4.094610 1.402331 12 1 0 7.903766 -4.694212 1.591058 13 1 0 8.094471 -5.409051 3.958681 14 1 0 7.427189 -3.781115 3.829642 15 1 0 5.108705 -1.407807 0.400466 16 1 0 4.594690 -5.725838 2.193406 17 1 0 2.548481 -4.521966 1.510701 18 1 0 6.368248 -5.155233 4.180371 19 1 0 6.960504 -6.582352 0.993408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513507 0.000000 3 O 1.384463 2.360779 0.000000 4 O 5.481135 6.154432 6.071717 0.000000 5 C 4.292011 5.003038 4.901579 1.191897 0.000000 6 N 3.677254 4.428620 4.577343 2.247810 1.395256 7 C 2.477200 3.298036 3.550516 3.518382 2.468812 8 Se 3.180519 3.776821 4.429438 4.965138 4.099493 9 N 1.493084 2.475174 2.344301 3.988870 2.800892 10 C 2.466192 3.209205 2.711790 3.521611 2.399911 11 C 3.718087 4.395191 4.010190 2.369975 1.453682 12 H 1.075352 2.145812 2.040378 5.887560 4.735491 13 H 2.131600 1.082956 2.620911 7.211187 6.048065 14 H 2.136549 1.081948 3.292811 6.017821 4.933583 15 H 4.464257 5.164105 5.451682 2.438586 2.039978 16 H 2.546506 3.142524 2.303620 4.451735 3.395618 17 H 4.569213 5.158574 4.640933 2.686258 2.181737 18 H 2.151415 1.084673 2.616745 6.045730 4.936039 19 H 1.929583 3.177868 0.948759 6.189161 5.057264 6 7 8 9 10 6 N 0.000000 7 C 1.346303 0.000000 8 Se 2.741014 1.821004 0.000000 9 N 2.281410 1.348952 2.823231 0.000000 10 C 2.639710 2.375550 4.100248 1.384483 0.000000 11 C 2.370497 2.805859 4.623921 2.389503 1.329137 12 H 3.858309 2.541737 2.637956 2.061413 3.285668 13 H 5.427322 4.220394 4.419542 3.407521 4.154451 14 H 4.188439 3.096095 3.265019 2.705468 3.606016 15 H 0.999214 1.994148 2.752931 3.172479 3.638762 16 H 3.705153 3.296796 4.889499 2.067872 1.069626 17 H 3.352013 3.876466 5.694083 3.366222 2.103441 18 H 4.649292 3.737609 4.567993 2.747130 2.999877 19 H 4.702315 3.718359 4.516109 2.670717 3.075739 11 12 13 14 15 11 C 0.000000 12 H 4.424460 0.000000 13 H 5.399089 2.480524 0.000000 14 H 4.606901 2.464168 1.764112 0.000000 15 H 3.276177 4.475526 6.130713 4.771499 0.000000 16 H 2.105392 3.518104 3.932559 3.805558 4.703640 17 H 1.070692 5.358657 6.126788 5.452352 4.181549 18 H 4.114742 3.045471 1.758811 1.769906 5.469673 19 H 4.261965 2.193628 3.384577 4.013595 5.527807 16 17 18 19 16 H 0.000000 17 H 2.470296 0.000000 18 H 2.723808 4.703061 0.000000 19 H 2.787595 4.896808 3.541775 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470569 1.363131 -0.155373 2 6 0 -1.986776 1.635592 1.241050 3 8 0 -1.481702 2.543475 -0.878839 4 8 0 3.678566 -0.494365 0.125606 5 6 0 2.585097 -0.023568 0.068213 6 7 0 1.462518 -0.849345 0.000029 7 6 0 0.165366 -0.494857 -0.065285 8 34 0 -1.108999 -1.795633 -0.070656 9 7 0 -0.076025 0.831522 -0.111351 10 6 0 0.962488 1.742498 -0.019668 11 6 0 2.240903 1.388774 0.064824 12 1 0 -2.055772 0.600473 -0.637320 13 1 0 -3.006763 1.994459 1.180760 14 1 0 -1.965330 0.723178 1.822129 15 1 0 1.641991 -1.831963 0.026107 16 1 0 0.651601 2.765775 -0.038445 17 1 0 3.027905 2.111899 0.128850 18 1 0 -1.384650 2.392672 1.731754 19 1 0 -1.462437 2.357499 -1.808992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8970231 0.7313841 0.4329103 Standard basis: 6-31G(d) (6D, 7F) There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted basis functions of A symmetry. 196 basis functions, 395 primitive gaussians, 196 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 913.8849104578 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 6.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000057 0.000062 0.000304 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -2888.08598742 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037413 0.000071418 -0.000063447 2 6 -0.000003880 0.000005010 0.000012619 3 8 -0.000027246 -0.000032912 0.000013683 4 8 -0.000011149 0.000001317 0.000002577 5 6 -0.000002866 0.000008284 -0.000004628 6 7 -0.000009954 -0.000008586 -0.000027598 7 6 0.000022584 0.000026529 0.000012317 8 34 0.000021044 0.000008980 0.000001836 9 7 0.000068099 -0.000066262 0.000023590 10 6 -0.000059751 -0.000004821 0.000005171 11 6 0.000002388 -0.000011527 0.000006374 12 1 0.000013447 0.000004529 -0.000005299 13 1 0.000001102 -0.000004950 0.000002701 14 1 0.000004668 -0.000005057 0.000003016 15 1 0.000002597 -0.000000157 0.000007005 16 1 0.000003865 -0.000002410 0.000005737 17 1 0.000002296 -0.000002509 0.000000839 18 1 -0.000001964 -0.000002408 -0.000000803 19 1 0.000012136 0.000015533 0.000004311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071418 RMS 0.000022956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069131 RMS 0.000012086 Search for a local minimum. Step number 22 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 17 19 20 21 22 DE= -7.06D-07 DEPred=-6.82D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.16D-03 DXMaxT set to 8.85D-01 ITU= 0 1 1 1 -1 1 0 1 -1 1 1 1 1 1 1 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00335 0.00524 0.00815 0.01449 0.01786 Eigenvalues --- 0.01795 0.01962 0.02188 0.02323 0.02578 Eigenvalues --- 0.05513 0.05745 0.05842 0.05905 0.06253 Eigenvalues --- 0.07191 0.08581 0.14052 0.15713 0.15970 Eigenvalues --- 0.16025 0.16153 0.16465 0.17470 0.19184 Eigenvalues --- 0.21083 0.22199 0.22684 0.23285 0.24495 Eigenvalues --- 0.24737 0.26229 0.31087 0.34078 0.34447 Eigenvalues --- 0.34768 0.35087 0.35320 0.35419 0.37440 Eigenvalues --- 0.39251 0.42073 0.42995 0.43662 0.44976 Eigenvalues --- 0.47031 0.50302 0.55797 0.61259 0.61554 Eigenvalues --- 0.87808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 RFO step: Lambda=-9.12432210D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07540 -0.10017 0.02151 0.00326 Iteration 1 RMS(Cart)= 0.00033493 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86011 0.00002 0.00001 0.00004 0.00005 2.86016 R2 2.61626 0.00002 0.00004 0.00008 0.00012 2.61638 R3 2.82152 -0.00007 -0.00004 -0.00028 -0.00032 2.82120 R4 2.03212 0.00001 0.00000 0.00003 0.00003 2.03216 R5 2.04649 0.00000 -0.00001 0.00001 0.00000 2.04649 R6 2.04459 -0.00000 0.00002 -0.00002 0.00000 2.04459 R7 2.04973 0.00000 -0.00000 0.00001 0.00000 2.04974 R8 1.79290 -0.00001 0.00003 -0.00006 -0.00003 1.79286 R9 2.25236 0.00001 0.00000 -0.00000 0.00000 2.25236 R10 2.63665 0.00002 -0.00001 0.00004 0.00003 2.63668 R11 2.74706 0.00001 0.00001 0.00002 0.00003 2.74709 R12 2.54414 0.00002 0.00001 0.00002 0.00003 2.54417 R13 1.88824 -0.00000 -0.00000 -0.00001 -0.00001 1.88823 R14 3.44120 0.00002 0.00002 0.00007 0.00009 3.44129 R15 2.54915 0.00003 0.00001 0.00005 0.00006 2.54921 R16 2.61629 0.00005 0.00001 0.00011 0.00012 2.61642 R17 2.51170 -0.00001 -0.00001 -0.00002 -0.00003 2.51168 R18 2.02130 0.00000 0.00001 -0.00001 -0.00000 2.02130 R19 2.02331 -0.00000 0.00000 0.00000 0.00001 2.02332 A1 1.90278 -0.00001 0.00012 -0.00022 -0.00010 1.90268 A2 1.93419 0.00001 -0.00003 0.00009 0.00006 1.93425 A3 1.93432 0.00000 -0.00005 0.00002 -0.00003 1.93429 A4 1.90336 -0.00000 -0.00003 -0.00004 -0.00007 1.90330 A5 1.94559 0.00001 -0.00004 0.00003 -0.00001 1.94558 A6 1.84313 0.00000 0.00001 0.00013 0.00015 1.84328 A7 1.90660 -0.00000 -0.00002 -0.00001 -0.00003 1.90657 A8 1.91447 0.00001 0.00008 -0.00002 0.00005 1.91452 A9 1.93234 -0.00000 -0.00004 0.00006 0.00001 1.93235 A10 1.90500 -0.00000 -0.00001 0.00002 0.00001 1.90501 A11 1.89308 -0.00000 -0.00000 -0.00003 -0.00004 1.89305 A12 1.91202 0.00000 0.00000 -0.00001 -0.00001 1.91201 A13 1.92307 -0.00003 0.00009 -0.00027 -0.00017 1.92289 A14 2.10215 0.00001 0.00001 0.00002 0.00003 2.10218 A15 2.21567 -0.00001 -0.00002 -0.00003 -0.00004 2.21563 A16 1.96535 0.00000 0.00001 0.00000 0.00001 1.96536 A17 2.24175 0.00001 0.00001 0.00002 0.00003 2.24178 A18 2.02220 -0.00000 0.00000 -0.00001 -0.00001 2.02219 A19 2.01890 -0.00001 -0.00001 -0.00003 -0.00004 2.01886 A20 2.07868 0.00001 0.00002 0.00004 0.00006 2.07873 A21 2.01858 -0.00002 -0.00002 -0.00004 -0.00006 2.01853 A22 2.18589 0.00000 0.00000 -0.00000 -0.00000 2.18589 A23 2.11558 -0.00001 -0.00001 -0.00000 -0.00001 2.11557 A24 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 A25 2.10655 0.00000 0.00001 -0.00001 -0.00000 2.10655 A26 2.15386 0.00000 -0.00000 0.00000 0.00000 2.15386 A27 1.99358 -0.00001 -0.00000 -0.00004 -0.00004 1.99354 A28 2.13563 0.00000 0.00000 0.00003 0.00004 2.13566 A29 2.07882 0.00000 -0.00001 0.00000 -0.00001 2.07881 A30 2.07373 0.00000 -0.00000 0.00002 0.00002 2.07375 A31 2.13064 -0.00000 0.00001 -0.00002 -0.00001 2.13063 D1 1.07252 0.00000 -0.00011 -0.00031 -0.00042 1.07210 D2 -3.12329 0.00000 -0.00009 -0.00031 -0.00040 -3.12369 D3 -1.01111 0.00000 -0.00007 -0.00030 -0.00037 -1.01147 D4 -3.11563 -0.00001 -0.00008 -0.00045 -0.00053 -3.11616 D5 -1.02826 -0.00001 -0.00006 -0.00044 -0.00051 -1.02877 D6 1.08392 -0.00001 -0.00004 -0.00043 -0.00047 1.08345 D7 -1.07520 0.00000 -0.00011 -0.00022 -0.00033 -1.07552 D8 1.01218 0.00000 -0.00009 -0.00021 -0.00030 1.01188 D9 3.12436 0.00000 -0.00007 -0.00020 -0.00027 3.12409 D10 -2.79411 0.00001 -0.00009 0.00061 0.00052 -2.79359 D11 1.37512 0.00001 -0.00011 0.00066 0.00055 1.37566 D12 -0.65314 0.00000 -0.00009 0.00050 0.00041 -0.65273 D13 1.59873 0.00001 -0.00013 0.00046 0.00033 1.59906 D14 -1.46141 0.00001 -0.00009 0.00060 0.00050 -1.46090 D15 -2.58978 -0.00001 -0.00001 0.00021 0.00020 -2.58958 D16 0.63327 -0.00000 0.00002 0.00035 0.00037 0.63365 D17 -0.49702 0.00000 -0.00007 0.00030 0.00024 -0.49678 D18 2.72603 0.00000 -0.00003 0.00044 0.00041 2.72644 D19 3.13760 -0.00001 -0.00005 -0.00019 -0.00024 3.13736 D20 0.02562 0.00000 -0.00001 0.00030 0.00029 0.02590 D21 0.00027 -0.00000 -0.00002 -0.00017 -0.00019 0.00008 D22 -3.11171 0.00000 0.00002 0.00032 0.00034 -3.11138 D23 3.12860 0.00000 -0.00001 0.00000 -0.00000 3.12860 D24 -0.01106 0.00000 0.00003 -0.00004 -0.00001 -0.01107 D25 -0.01759 -0.00000 -0.00004 -0.00002 -0.00006 -0.01764 D26 3.12594 -0.00000 -0.00001 -0.00006 -0.00007 3.12587 D27 -3.09402 0.00000 -0.00002 0.00045 0.00043 -3.09360 D28 0.03851 0.00001 0.00010 0.00036 0.00046 0.03897 D29 0.01801 -0.00000 -0.00005 -0.00005 -0.00010 0.01791 D30 -3.13264 -0.00000 0.00006 -0.00013 -0.00007 -3.13270 D31 -3.11794 -0.00001 -0.00008 -0.00021 -0.00030 -3.11823 D32 -0.06005 -0.00001 -0.00012 -0.00035 -0.00047 -0.06052 D33 0.01397 -0.00000 0.00004 -0.00030 -0.00026 0.01371 D34 3.07185 -0.00000 0.00000 -0.00044 -0.00044 3.07141 D35 3.10731 0.00000 0.00004 0.00007 0.00010 3.10741 D36 -0.05090 0.00000 0.00002 0.00008 0.00009 -0.05081 D37 0.04673 0.00000 0.00007 0.00020 0.00028 0.04701 D38 -3.11148 0.00000 0.00005 0.00022 0.00027 -3.11121 D39 -0.00469 0.00000 0.00001 -0.00000 0.00001 -0.00468 D40 3.13491 0.00000 -0.00002 0.00004 0.00002 3.13492 D41 -3.12834 0.00000 0.00003 -0.00002 0.00002 -3.12832 D42 0.01126 -0.00000 -0.00000 0.00003 0.00003 0.01129 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001126 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-4.562102D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5135 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3845 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4931 -DE/DX = -0.0001 ! ! R4 R(1,12) 1.0754 -DE/DX = 0.0 ! ! R5 R(2,13) 1.083 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0819 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0847 -DE/DX = 0.0 ! ! R8 R(3,19) 0.9488 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1919 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R11 R(5,11) 1.4537 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3463 -DE/DX = 0.0 ! ! R13 R(6,15) 0.9992 -DE/DX = 0.0 ! ! R14 R(7,8) 1.821 -DE/DX = 0.0 ! ! R15 R(7,9) 1.349 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3845 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3291 -DE/DX = 0.0 ! ! R18 R(10,16) 1.0696 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0707 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.021 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.821 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.8285 -DE/DX = 0.0 ! ! A4 A(3,1,9) 109.0548 -DE/DX = 0.0 ! ! A5 A(3,1,12) 111.4739 -DE/DX = 0.0 ! ! A6 A(9,1,12) 105.6036 -DE/DX = 0.0 ! ! A7 A(1,2,13) 109.2399 -DE/DX = 0.0 ! ! A8 A(1,2,14) 109.691 -DE/DX = 0.0 ! ! A9 A(1,2,18) 110.7148 -DE/DX = 0.0 ! ! A10 A(13,2,14) 109.1487 -DE/DX = 0.0 ! ! A11 A(13,2,18) 108.4656 -DE/DX = 0.0 ! ! A12 A(14,2,18) 109.5506 -DE/DX = 0.0 ! ! A13 A(1,3,19) 110.1836 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.4444 -DE/DX = 0.0 ! ! A15 A(4,5,11) 126.9486 -DE/DX = 0.0 ! ! A16 A(6,5,11) 112.6065 -DE/DX = 0.0 ! ! A17 A(5,6,7) 128.4426 -DE/DX = 0.0 ! ! A18 A(5,6,15) 115.8635 -DE/DX = 0.0 ! ! A19 A(7,6,15) 115.6743 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.0993 -DE/DX = 0.0 ! ! A21 A(6,7,9) 115.6562 -DE/DX = 0.0 ! ! A22 A(8,7,9) 125.2422 -DE/DX = 0.0 ! ! A23 A(1,9,7) 121.2139 -DE/DX = 0.0 ! ! A24 A(1,9,10) 117.9227 -DE/DX = 0.0 ! ! A25 A(7,9,10) 120.6963 -DE/DX = 0.0 ! ! A26 A(9,10,11) 123.4069 -DE/DX = 0.0 ! ! A27 A(9,10,16) 114.2235 -DE/DX = 0.0 ! ! A28 A(11,10,16) 122.3625 -DE/DX = 0.0 ! ! A29 A(5,11,10) 119.1075 -DE/DX = 0.0 ! ! A30 A(5,11,17) 118.8159 -DE/DX = 0.0 ! ! A31 A(10,11,17) 122.0766 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 61.4508 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -178.9513 -DE/DX = 0.0 ! ! D3 D(3,1,2,18) -57.9322 -DE/DX = 0.0 ! ! D4 D(9,1,2,13) -178.5127 -DE/DX = 0.0 ! ! D5 D(9,1,2,14) -58.9148 -DE/DX = 0.0 ! ! D6 D(9,1,2,18) 62.1043 -DE/DX = 0.0 ! ! D7 D(12,1,2,13) -61.6042 -DE/DX = 0.0 ! ! D8 D(12,1,2,14) 57.9936 -DE/DX = 0.0 ! ! D9 D(12,1,2,18) 179.0128 -DE/DX = 0.0 ! ! D10 D(2,1,3,19) -160.0908 -DE/DX = 0.0 ! ! D11 D(9,1,3,19) 78.7883 -DE/DX = 0.0 ! ! D12 D(12,1,3,19) -37.4224 -DE/DX = 0.0 ! ! D13 D(2,1,9,7) 91.6005 -DE/DX = 0.0 ! ! D14 D(2,1,9,10) -83.7324 -DE/DX = 0.0 ! ! D15 D(3,1,9,7) -148.3832 -DE/DX = 0.0 ! ! D16 D(3,1,9,10) 36.284 -DE/DX = 0.0 ! ! D17 D(12,1,9,7) -28.4772 -DE/DX = 0.0 ! ! D18 D(12,1,9,10) 156.19 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 179.7714 -DE/DX = 0.0 ! ! D20 D(4,5,6,15) 1.4677 -DE/DX = 0.0 ! ! D21 D(11,5,6,7) 0.0157 -DE/DX = 0.0 ! ! D22 D(11,5,6,15) -178.288 -DE/DX = 0.0 ! ! D23 D(4,5,11,10) 179.2559 -DE/DX = 0.0 ! ! D24 D(4,5,11,17) -0.6335 -DE/DX = 0.0 ! ! D25 D(6,5,11,10) -1.0077 -DE/DX = 0.0 ! ! D26 D(6,5,11,17) 179.103 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -177.2744 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) 2.2067 -DE/DX = 0.0 ! ! D29 D(15,6,7,8) 1.032 -DE/DX = 0.0 ! ! D30 D(15,6,7,9) -179.4869 -DE/DX = 0.0 ! ! D31 D(6,7,9,1) -178.6445 -DE/DX = 0.0 ! ! D32 D(6,7,9,10) -3.4406 -DE/DX = 0.0 ! ! D33 D(8,7,9,1) 0.8003 -DE/DX = 0.0 ! ! D34 D(8,7,9,10) 176.0042 -DE/DX = 0.0 ! ! D35 D(1,9,10,11) 178.0358 -DE/DX = 0.0 ! ! D36 D(1,9,10,16) -2.9165 -DE/DX = 0.0 ! ! D37 D(7,9,10,11) 2.6777 -DE/DX = 0.0 ! ! D38 D(7,9,10,16) -178.2746 -DE/DX = 0.0 ! ! D39 D(9,10,11,5) -0.2687 -DE/DX = 0.0 ! ! D40 D(9,10,11,17) 179.6168 -DE/DX = 0.0 ! ! D41 D(16,10,11,5) -179.2405 -DE/DX = 0.0 ! ! D42 D(16,10,11,17) 0.645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.044856 -5.033952 2.141725 2 6 0 7.242525 -4.827956 3.628062 3 8 0 6.786332 -6.372806 1.902198 4 8 0 2.761865 -2.069477 0.435646 5 6 0 3.646962 -2.765480 0.826543 6 7 0 4.970422 -2.328075 0.764354 7 6 0 6.084424 -2.972499 1.159636 8 34 0 7.691254 -2.125889 1.027706 9 7 0 5.898509 -4.218927 1.640804 10 6 0 4.623610 -4.741754 1.775264 11 6 0 3.524188 -4.094610 1.402331 12 1 0 7.903766 -4.694212 1.591058 13 1 0 8.094471 -5.409051 3.958681 14 1 0 7.427189 -3.781115 3.829642 15 1 0 5.108705 -1.407807 0.400466 16 1 0 4.594690 -5.725838 2.193406 17 1 0 2.548481 -4.521966 1.510701 18 1 0 6.368248 -5.155233 4.180371 19 1 0 6.960504 -6.582352 0.993408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513507 0.000000 3 O 1.384463 2.360779 0.000000 4 O 5.481135 6.154432 6.071717 0.000000 5 C 4.292011 5.003038 4.901579 1.191897 0.000000 6 N 3.677254 4.428620 4.577343 2.247810 1.395256 7 C 2.477200 3.298036 3.550516 3.518382 2.468812 8 Se 3.180519 3.776821 4.429438 4.965138 4.099493 9 N 1.493084 2.475174 2.344301 3.988870 2.800892 10 C 2.466192 3.209205 2.711790 3.521611 2.399911 11 C 3.718087 4.395191 4.010190 2.369975 1.453682 12 H 1.075352 2.145812 2.040378 5.887560 4.735491 13 H 2.131600 1.082956 2.620911 7.211187 6.048065 14 H 2.136549 1.081948 3.292811 6.017821 4.933583 15 H 4.464257 5.164105 5.451682 2.438586 2.039978 16 H 2.546506 3.142524 2.303620 4.451735 3.395618 17 H 4.569213 5.158574 4.640933 2.686258 2.181737 18 H 2.151415 1.084673 2.616745 6.045730 4.936039 19 H 1.929583 3.177868 0.948759 6.189161 5.057264 6 7 8 9 10 6 N 0.000000 7 C 1.346303 0.000000 8 Se 2.741014 1.821004 0.000000 9 N 2.281410 1.348952 2.823231 0.000000 10 C 2.639710 2.375550 4.100248 1.384483 0.000000 11 C 2.370497 2.805859 4.623921 2.389503 1.329137 12 H 3.858309 2.541737 2.637956 2.061413 3.285668 13 H 5.427322 4.220394 4.419542 3.407521 4.154451 14 H 4.188439 3.096095 3.265019 2.705468 3.606016 15 H 0.999214 1.994148 2.752931 3.172479 3.638762 16 H 3.705153 3.296796 4.889499 2.067872 1.069626 17 H 3.352013 3.876466 5.694083 3.366222 2.103441 18 H 4.649292 3.737609 4.567993 2.747130 2.999877 19 H 4.702315 3.718359 4.516109 2.670717 3.075739 11 12 13 14 15 11 C 0.000000 12 H 4.424460 0.000000 13 H 5.399089 2.480524 0.000000 14 H 4.606901 2.464168 1.764112 0.000000 15 H 3.276177 4.475526 6.130713 4.771499 0.000000 16 H 2.105392 3.518104 3.932559 3.805558 4.703640 17 H 1.070692 5.358657 6.126788 5.452352 4.181549 18 H 4.114742 3.045471 1.758811 1.769906 5.469673 19 H 4.261965 2.193628 3.384577 4.013595 5.527807 16 17 18 19 16 H 0.000000 17 H 2.470296 0.000000 18 H 2.723808 4.703061 0.000000 19 H 2.787595 4.896808 3.541775 0.000000 Stoichiometry C6H8N2O2Se Framework group C1[X(C6H8N2O2Se)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470569 1.363131 -0.155373 2 6 0 -1.986776 1.635592 1.241050 3 8 0 -1.481702 2.543475 -0.878839 4 8 0 3.678566 -0.494365 0.125606 5 6 0 2.585097 -0.023568 0.068213 6 7 0 1.462518 -0.849345 0.000029 7 6 0 0.165366 -0.494857 -0.065285 8 34 0 -1.108999 -1.795633 -0.070656 9 7 0 -0.076025 0.831522 -0.111351 10 6 0 0.962488 1.742498 -0.019668 11 6 0 2.240903 1.388774 0.064824 12 1 0 -2.055772 0.600473 -0.637320 13 1 0 -3.006763 1.994459 1.180760 14 1 0 -1.965330 0.723178 1.822129 15 1 0 1.641991 -1.831963 0.026107 16 1 0 0.651601 2.765775 -0.038445 17 1 0 3.027905 2.111899 0.128850 18 1 0 -1.384650 2.392672 1.731754 19 1 0 -1.462437 2.357499 -1.808992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8970231 0.7313841 0.4329103 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -460.72933 -59.90122 -54.21574 -54.21359 -54.21340 Alpha occ. eigenvalues -- -20.61003 -20.55520 -15.66430 -15.64444 -11.40408 Alpha occ. eigenvalues -- -11.38382 -11.35684 -11.33248 -11.26138 -11.23781 Alpha occ. eigenvalues -- -8.74182 -6.59093 -6.58307 -6.58092 -2.57954 Alpha occ. eigenvalues -- -2.57542 -2.57279 -2.56363 -2.56350 -1.43954 Alpha occ. eigenvalues -- -1.42845 -1.36586 -1.26527 -1.11965 -1.05024 Alpha occ. eigenvalues -- -0.97450 -0.93177 -0.89850 -0.82993 -0.79094 Alpha occ. eigenvalues -- -0.76996 -0.74370 -0.71591 -0.67971 -0.67051 Alpha occ. eigenvalues -- -0.62936 -0.62679 -0.61079 -0.58148 -0.57171 Alpha occ. eigenvalues -- -0.55315 -0.52818 -0.51996 -0.50569 -0.48420 Alpha occ. eigenvalues -- -0.45002 -0.38568 -0.31392 -0.30933 Alpha virt. eigenvalues -- 0.08874 0.11496 0.19109 0.20145 0.24314 Alpha virt. eigenvalues -- 0.25449 0.26447 0.28997 0.30079 0.30456 Alpha virt. eigenvalues -- 0.30858 0.32093 0.33683 0.37158 0.38453 Alpha virt. eigenvalues -- 0.39119 0.42735 0.43214 0.44542 0.47936 Alpha virt. eigenvalues -- 0.51478 0.55105 0.62630 0.64016 0.65650 Alpha virt. eigenvalues -- 0.65965 0.66950 0.69627 0.70049 0.71204 Alpha virt. eigenvalues -- 0.73050 0.73326 0.74698 0.75889 0.79121 Alpha virt. eigenvalues -- 0.79698 0.80929 0.82698 0.86586 0.88296 Alpha virt. eigenvalues -- 0.89313 0.91214 0.93732 0.94476 0.98141 Alpha virt. eigenvalues -- 1.00346 1.03570 1.04563 1.05899 1.06939 Alpha virt. eigenvalues -- 1.08840 1.10208 1.11160 1.13697 1.15192 Alpha virt. eigenvalues -- 1.15785 1.16150 1.18554 1.18739 1.21925 Alpha virt. eigenvalues -- 1.23434 1.25102 1.27808 1.29678 1.31161 Alpha virt. eigenvalues -- 1.32482 1.34984 1.39504 1.41953 1.43729 Alpha virt. eigenvalues -- 1.46417 1.51033 1.55527 1.60780 1.64534 Alpha virt. eigenvalues -- 1.66419 1.68916 1.69086 1.69941 1.76676 Alpha virt. eigenvalues -- 1.78472 1.81049 1.81636 1.85929 1.88914 Alpha virt. eigenvalues -- 1.93108 1.94510 2.02957 2.05455 2.08064 Alpha virt. eigenvalues -- 2.08394 2.11274 2.12906 2.17458 2.20099 Alpha virt. eigenvalues -- 2.23626 2.27251 2.29044 2.31943 2.33500 Alpha virt. eigenvalues -- 2.37779 2.42082 2.42307 2.44930 2.48350 Alpha virt. eigenvalues -- 2.49341 2.52582 2.53342 2.56921 2.61577 Alpha virt. eigenvalues -- 2.64063 2.66285 2.67250 2.77717 2.80239 Alpha virt. eigenvalues -- 2.88055 2.89912 2.94553 2.97759 2.98728 Alpha virt. eigenvalues -- 2.99346 3.04194 3.09226 3.15666 3.19918 Alpha virt. eigenvalues -- 3.24133 3.30307 3.37321 3.55359 3.76462 Alpha virt. eigenvalues -- 4.20693 4.38126 4.40393 4.53021 4.58347 Alpha virt. eigenvalues -- 4.63207 4.70569 4.85221 4.92980 5.10611 Alpha virt. eigenvalues -- 8.65051 72.19620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.670197 0.379299 0.223567 0.000001 -0.000122 0.001333 2 C 0.379299 5.135504 -0.064500 -0.000000 0.000041 -0.000148 3 O 0.223567 -0.064500 8.395959 0.000000 -0.000007 -0.000048 4 O 0.000001 -0.000000 0.000000 8.097553 0.629406 -0.093345 5 C -0.000122 0.000041 -0.000007 0.629406 3.989613 0.222888 6 N 0.001333 -0.000148 -0.000048 -0.093345 0.222888 7.407387 7 C -0.033938 -0.001808 0.001625 0.001967 -0.012791 0.299223 8 Se -0.023930 -0.006423 0.000863 -0.000179 0.002874 -0.095492 9 N 0.166489 -0.077107 -0.064775 0.000057 -0.013319 -0.069852 10 C -0.022164 -0.002361 -0.001312 0.003566 -0.044348 0.000995 11 C 0.001096 -0.000235 0.000739 -0.067923 0.427264 -0.117485 12 H 0.429040 -0.040358 -0.029179 -0.000000 -0.000036 0.000293 13 H -0.034675 0.388405 0.001760 0.000000 -0.000000 0.000002 14 H -0.033959 0.384194 0.002856 0.000000 -0.000001 -0.000042 15 H 0.000007 0.000003 0.000000 0.005885 -0.008291 0.301851 16 H -0.003452 -0.000680 0.007828 -0.000040 0.001353 -0.000264 17 H -0.000056 0.000001 0.000003 -0.000050 -0.016248 0.003037 18 H -0.028753 0.381954 -0.000741 -0.000000 -0.000005 -0.000005 19 H -0.021002 0.005916 0.260804 0.000000 0.000003 -0.000008 7 8 9 10 11 12 1 C -0.033938 -0.023930 0.166489 -0.022164 0.001096 0.429040 2 C -0.001808 -0.006423 -0.077107 -0.002361 -0.000235 -0.040358 3 O 0.001625 0.000863 -0.064775 -0.001312 0.000739 -0.029179 4 O 0.001967 -0.000179 0.000057 0.003566 -0.067923 -0.000000 5 C -0.012791 0.002874 -0.013319 -0.044348 0.427264 -0.000036 6 N 0.299223 -0.095492 -0.069852 0.000995 -0.117485 0.000293 7 C 4.395567 0.471465 0.296857 -0.044684 -0.002309 -0.001747 8 Se 0.471465 34.118100 -0.078943 0.002995 -0.000616 0.012874 9 N 0.296857 -0.078943 7.453873 0.256540 -0.039373 -0.054857 10 C -0.044684 0.002995 0.256540 4.774433 0.554850 0.003884 11 C -0.002309 -0.000616 -0.039373 0.554850 5.272694 0.000048 12 H -0.001747 0.012874 -0.054857 0.003884 0.000048 0.445978 13 H 0.000002 0.000104 0.004640 -0.000096 0.000001 -0.001856 14 H 0.000914 0.006285 -0.000629 0.000145 0.000013 -0.001740 15 H -0.023737 0.006782 0.003966 -0.001082 0.005502 0.000005 16 H 0.001929 -0.000139 -0.035436 0.383613 -0.021198 0.000336 17 H -0.000016 0.000008 0.002218 -0.028395 0.381963 0.000001 18 H 0.000135 0.000065 -0.004981 0.002092 0.000088 0.003542 19 H 0.000232 0.000089 0.002536 -0.000147 -0.000136 -0.005650 13 14 15 16 17 18 1 C -0.034675 -0.033959 0.000007 -0.003452 -0.000056 -0.028753 2 C 0.388405 0.384194 0.000003 -0.000680 0.000001 0.381954 3 O 0.001760 0.002856 0.000000 0.007828 0.000003 -0.000741 4 O 0.000000 0.000000 0.005885 -0.000040 -0.000050 -0.000000 5 C -0.000000 -0.000001 -0.008291 0.001353 -0.016248 -0.000005 6 N 0.000002 -0.000042 0.301851 -0.000264 0.003037 -0.000005 7 C 0.000002 0.000914 -0.023737 0.001929 -0.000016 0.000135 8 Se 0.000104 0.006285 0.006782 -0.000139 0.000008 0.000065 9 N 0.004640 -0.000629 0.003966 -0.035436 0.002218 -0.004981 10 C -0.000096 0.000145 -0.001082 0.383613 -0.028395 0.002092 11 C 0.000001 0.000013 0.005502 -0.021198 0.381963 0.000088 12 H -0.001856 -0.001740 0.000005 0.000336 0.000001 0.003542 13 H 0.491905 -0.019474 -0.000000 -0.000016 -0.000000 -0.023203 14 H -0.019474 0.477453 0.000000 0.000005 -0.000000 -0.023042 15 H -0.000000 0.000000 0.264904 0.000013 -0.000060 0.000000 16 H -0.000016 0.000005 0.000013 0.385243 -0.000965 0.000669 17 H -0.000000 -0.000000 -0.000060 -0.000965 0.406492 0.000002 18 H -0.023203 -0.023042 0.000000 0.000669 0.000002 0.520651 19 H -0.000209 -0.000163 -0.000000 -0.000563 -0.000000 -0.000176 19 1 C -0.021002 2 C 0.005916 3 O 0.260804 4 O 0.000000 5 C 0.000003 6 N -0.000008 7 C 0.000232 8 Se 0.000089 9 N 0.002536 10 C -0.000147 11 C -0.000136 12 H -0.005650 13 H -0.000209 14 H -0.000163 15 H -0.000000 16 H -0.000563 17 H -0.000000 18 H -0.000176 19 H 0.298907 Mulliken charges: 1 1 C 0.331025 2 C -0.481699 3 O -0.735441 4 O -0.576897 5 C 0.821726 6 N -0.860319 7 C 0.651114 8 Se -0.416781 9 N -0.747903 10 C 0.161476 11 C -0.394981 12 H 0.239422 13 H 0.192711 14 H 0.207186 15 H 0.444253 16 H 0.281766 17 H 0.252067 18 H 0.171709 19 H 0.459567 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.570447 2 C 0.089907 3 O -0.275874 4 O -0.576897 5 C 0.821726 6 N -0.416067 7 C 0.651114 8 Se -0.416781 9 N -0.747903 10 C 0.443242 11 C -0.142914 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147382578 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.36D+01 NSMCal= 2346 NSMKep= 2144 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrSmSu: IncTry= 512 NBBP= 2144 NTPThr= 100 NPartT= 1 Incr= 21 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 21. PRISM was handed 2147183215 working-precision words and 2144 shell-pairs IPart= 0 NShTot= 2144 NBatch= 94 AvBLen= 22.8 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 22. Electronic moments (au): -108.00000000 -0.61596032 1.79223835 -0.33054957 -1241.36055468 -998.39920146 -152.90600725 0.83257792 0.39753372 -1.16163141 -3122.59961518 -604.89530321 -108.18850368 1328.44344734 -388.58477892 -296.78543421 300.11163901 -346.92297124 194.97479176 65.18016680 -34747.09258097 -15898.63251239 -1138.90718936 3165.75070734 42.96795100 516.47849657 765.20960107 441.82750397 -229.67590837 -8307.20313451 -1918.77105266 -1934.10149674 -420.66411333 -346.90237578 1091.21525236 Electronic spatial extent (au): = 2392.6658 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 108.00000000 0.00000000 0.00000000 0.00000000 1173.91384892 940.25159899 97.98794645 -0.00000000 0.00000000 0.00000000 2978.38805533 552.35836911 85.87232825 -1311.88352368 397.48674670 289.19432336 -322.31438800 344.92580812 -198.33414720 -61.29341608 29931.71847713 12841.20125669 661.20061276 -2908.76527215 -45.56599911 -330.21392385 -784.08853648 -375.70118307 139.03004835 7189.99949768 1181.36641437 1384.11221172 421.02460473 361.71607219 -1123.71438630 Total moments (au): -0.00000000 -0.61596032 1.79223835 -0.33054957 -67.44670576 -58.14760247 -54.91806081 0.83257792 0.39753372 -1.16163141 -144.21155984 -52.53693410 -22.31617544 16.55992366 8.90196778 -7.59111084 -22.20274899 -1.99716312 -3.35935544 3.88675072 -4815.37410384 -3057.43125570 -477.70657661 256.98543520 -2.59804811 186.26457272 -18.87893541 66.12632090 -90.64586002 -1117.20363683 -737.40463830 -549.98928501 0.36049140 14.81369641 -32.49913394 Traceless Quadrup. (au): -7.27591608 2.02318721 5.25272887 0.83257792 0.39753372 -1.16163141 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5656 Y= 4.5554 Z= -0.8402 Tot= 4.8897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.7181 YY= -78.2105 ZZ= -73.8667 XY= 1.1198 XZ= 0.5347 YZ= -1.5624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7864 YY= 2.7213 ZZ= 7.0651 XY= 1.1198 XZ= 0.5347 YZ= -1.5624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -102.6442 YYY= -37.3938 ZZZ= -15.8838 XYY= 11.7867 XXY= 6.3361 XXZ= -5.4031 XZZ= -15.8031 YZZ= -1.4215 YYZ= -2.3911 XYZ= 2.7664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1813.7008 YYYY= -1151.5752 ZZZZ= -179.9272 XXXY= 96.7930 XXXZ= -0.9785 YYYX= 70.1562 YYYZ= -7.1107 ZZZX= 24.9063 ZZZY= -34.1416 XXYY= -420.7925 XXZZ= -277.7419 YYZZ= -207.1523 XXYZ= 0.1358 YYXZ= 5.5795 ZZXY= -12.2407 N-N= 9.138849104578D+02 E-N=-8.710105157176D+03 KE= 2.881803295294D+03 Entering OneElI... OneElI was handed 2147401194 working-precision words. Calculate electrostatic properties NBasis = 196 MinDer = 0 MaxDer = 0 NGrid = 19 NMatD = 1 Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.36D+01 NSMCal= 2346 NSMKep= 1992 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 37848 NTPThr= 100 NPartT= 12 Incr= 31 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 31. PRISM was handed 178875046 working-precision words and 1992 shell-pairs PRISM was handed 178875046 working-precision words and 1992 shell-pairs PRISM was handed 178875046 working-precision words and 1992 shell-pairs PRISM was handed 178875046 working-precision words and 1992 shell-pairs PRISM was handed 178875046 working-precision words and 1992 shell-pairs PRISM was handed 178875046 working-precision words and 1992 shell-pairs PRISM was handed 178875046 working-precision words and 1992 shell-pairs PRISM was handed 178875046 working-precision words and 1992 shell-pairs PRISM was handed 178875046 working-precision words and 1992 shell-pairs PRISM was handed 178875046 working-precision words and 1992 shell-pairs PRISM was handed 178875046 working-precision words and 1992 shell-pairs PRISM was handed 178875046 working-precision words and 1992 shell-pairs IPart= 5 NShTot= 3078 NBatch= 162 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 7 NShTot= 2983 NBatch= 157 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 6 NShTot= 3002 NBatch= 158 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 0 NShTot= 4256 NBatch= 224 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 2641 NBatch= 139 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 9 NShTot= 2736 NBatch= 144 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 8 NShTot= 2812 NBatch= 148 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 10 NShTot= 2679 NBatch= 141 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 3211 NBatch= 169 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 3306 NBatch= 174 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 3458 NBatch= 182 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 3686 NBatch= 194 AvBLen= 19.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 373. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.194413 -0.038934 0.233348 2 Atom 0.017900 0.043386 -0.061286 3 Atom 1.750161 -0.340745 -1.409417 4 Atom -0.457410 1.320250 -0.862840 5 Atom 0.194652 0.292626 -0.487278 6 Atom -0.445081 -0.265754 0.710835 7 Atom 0.284233 0.257291 -0.541524 8 Atom -0.600105 -1.427145 2.027250 9 Atom -0.309022 -0.451518 0.760541 10 Atom 0.211258 0.182244 -0.393502 11 Atom 0.116005 0.032763 -0.148769 12 Atom 0.007974 -0.066180 0.058206 13 Atom -0.261529 0.112172 0.149357 14 Atom 0.158345 -0.172445 0.014100 15 Atom 0.152809 -0.391728 0.238919 16 Atom 0.114463 -0.285814 0.171351 17 Atom -0.107813 -0.073505 0.181318 18 Atom 0.007739 -0.066613 0.058874 19 Atom 0.287072 0.198687 -0.485759 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.211423 -0.003830 0.294886 2 Atom 0.001469 0.034191 -0.045926 3 Atom 0.070284 0.020586 0.714909 4 Atom 0.885559 0.032199 0.072012 5 Atom -0.180912 0.035880 -0.002400 6 Atom 0.030770 -0.066718 0.004424 7 Atom 0.167269 0.036455 -0.010038 8 Atom -5.357705 0.066582 0.003580 9 Atom -0.056822 -0.054458 -0.015513 10 Atom -0.224934 0.037569 -0.017032 11 Atom 0.014277 0.018090 0.004419 12 Atom -0.165606 -0.116945 -0.139489 13 Atom 0.149093 -0.024727 0.005300 14 Atom 0.011185 -0.000214 0.212042 15 Atom 0.106941 -0.006626 0.016265 16 Atom 0.123061 0.000878 0.005021 17 Atom -0.242564 -0.023362 -0.020197 18 Atom -0.185701 -0.111928 -0.150537 19 Atom 0.003721 0.015367 -0.142302 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4540 2.180 0.778 0.727 0.9851 -0.1623 0.0570 6 N(14) Bbb -0.2607 1.252 0.447 0.418 0.1622 0.9867 0.0066 Bcc 0.7147 -3.432 -1.225 -1.145 -0.0574 0.0027 0.9983 Baa -0.4723 2.268 0.809 0.757 0.3365 0.9413 0.0267 9 N(14) Bbb -0.2912 1.398 0.499 0.466 0.9403 -0.3374 0.0437 Bcc 0.7634 -3.667 -1.308 -1.223 -0.0502 -0.0104 0.9987 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon May 6 13:41:06 2024, MaxMem= 2147483648 cpu: 1.2 elap: 0.1 Test job not archived. 1\1\GINC-GAUSSIAN01\FOpt\RHF\6-31G(d)\C6H8N2O2Se1\RGALINDO\06-May-2024 \0\\# opt hf/6-31g(d) pop=(ReadRadii) iop(6/33=2,6/42=6) scf=tight\\re mark line goes here\\0,1\C,7.0448561845,-5.033952126,2.1417249675\C,7. 2425246015,-4.8279561325,3.6280615244\O,6.7863316532,-6.3728059825,1.9 021975234\O,2.7618645841,-2.0694768093,0.4356460056\C,3.6469615665,-2. 7654803414,0.8265426005\N,4.9704223544,-2.3280748708,0.7643536397\C,6. 0844242587,-2.9724987066,1.159636302\Se,7.6912536954,-2.1258886974,1.0 277062685\N,5.8985091551,-4.2189274918,1.6408035286\C,4.6236103748,-4. 7417541563,1.7752644014\C,3.5241879814,-4.0946102543,1.4023308135\H,7. 9037657991,-4.6942120028,1.5910583532\H,8.0944711847,-5.40905083,3.958 6806746\H,7.4271894988,-3.7811150077,3.8296416364\H,5.1087049157,-1.40 78073172,0.4004661235\H,4.5946898636,-5.7258379747,2.1934056393\H,2.54 84809445,-4.5219663105,1.5107011735\H,6.3682478463,-5.1552326223,4.180 3709735\H,6.9605035376,-6.5823523658,0.9934078508\\Version=ES64L-G16Re vC.02\State=1-A\HF=-2888.0859874\RMSD=6.834e-09\RMSF=2.296e-05\Dipole= 0.059083,-1.8614358,0.4820315\Quadrupole=-5.5952117,2.6079676,2.987244 1,2.3261635,-2.7807422,2.8023179\PG=C01 [X(C6H8N2O2Se1)]\\@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 36 minutes 3.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 22.5 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon May 6 13:41:06 2024.