Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29576.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29577. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------------- Selenomethionine_7713 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Se -2.793 0.551 -0.2028 O 3.1013 -2.3843 -0.1958 O 1.1983 -3.1847 -0.1637 N 1.874 -0.1176 1.0325 C 1.3458 -0.8268 -0.1432 C -0.8201 0.7044 -0.1887 C -0.2071 -0.7188 -0.1667 C -3.2434 2.4721 -0.1819 C 1.8923 -2.1779 -0.1661 H 3.6782 -1.7193 -0.1968 H 2.8944 -0.1799 1.0023 H 1.5659 -0.6239 1.8657 H 1.7275 -0.3139 -1.0297 H -0.4963 1.2505 -1.0777 H -0.5201 1.2705 0.6959 H -0.5726 -1.2416 -1.0553 H -0.6072 -1.2418 0.7065 H -2.8419 2.9475 0.7142 H -2.8456 2.9639 -1.0703 H -4.3305 2.5705 -0.1784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.9789 estimate D2E/DX2 ! ! R2 R(1,8) 1.9733 estimate D2E/DX2 ! ! R3 R(2,9) 1.2269 estimate D2E/DX2 ! ! R4 R(2,10) 0.8804 estimate D2E/DX2 ! ! R5 R(3,9) 1.2228 estimate D2E/DX2 ! ! R6 R(4,5) 1.4711 estimate D2E/DX2 ! ! R7 R(4,11) 1.0227 estimate D2E/DX2 ! ! R8 R(4,12) 1.0225 estimate D2E/DX2 ! ! R9 R(5,7) 1.5568 estimate D2E/DX2 ! ! R10 R(5,9) 1.4576 estimate D2E/DX2 ! ! R11 R(5,13) 1.093 estimate D2E/DX2 ! ! R12 R(6,7) 1.5498 estimate D2E/DX2 ! ! R13 R(6,14) 1.0924 estimate D2E/DX2 ! ! R14 R(6,15) 1.0922 estimate D2E/DX2 ! ! R15 R(7,16) 1.0939 estimate D2E/DX2 ! ! R16 R(7,17) 1.0937 estimate D2E/DX2 ! ! R17 R(8,18) 1.091 estimate D2E/DX2 ! ! R18 R(8,19) 1.0906 estimate D2E/DX2 ! ! R19 R(8,20) 1.0915 estimate D2E/DX2 ! ! A1 A(6,1,8) 98.7435 estimate D2E/DX2 ! ! A2 A(9,2,10) 121.2458 estimate D2E/DX2 ! ! A3 A(5,4,11) 107.7735 estimate D2E/DX2 ! ! A4 A(5,4,12) 107.7182 estimate D2E/DX2 ! ! A5 A(11,4,12) 107.1294 estimate D2E/DX2 ! ! A6 A(4,5,7) 109.6795 estimate D2E/DX2 ! ! A7 A(4,5,9) 108.9528 estimate D2E/DX2 ! ! A8 A(4,5,13) 107.2527 estimate D2E/DX2 ! ! A9 A(7,5,9) 115.9792 estimate D2E/DX2 ! ! A10 A(7,5,13) 107.6707 estimate D2E/DX2 ! ! A11 A(9,5,13) 106.9353 estimate D2E/DX2 ! ! A12 A(1,6,7) 108.8601 estimate D2E/DX2 ! ! A13 A(1,6,14) 109.1752 estimate D2E/DX2 ! ! A14 A(1,6,15) 108.6496 estimate D2E/DX2 ! ! A15 A(7,6,14) 110.6945 estimate D2E/DX2 ! ! A16 A(7,6,15) 110.8442 estimate D2E/DX2 ! ! A17 A(14,6,15) 108.5769 estimate D2E/DX2 ! ! A18 A(5,7,6) 117.2883 estimate D2E/DX2 ! ! A19 A(5,7,16) 108.2041 estimate D2E/DX2 ! ! A20 A(5,7,17) 108.644 estimate D2E/DX2 ! ! A21 A(6,7,16) 107.1703 estimate D2E/DX2 ! ! A22 A(6,7,17) 107.8056 estimate D2E/DX2 ! ! A23 A(16,7,17) 107.3258 estimate D2E/DX2 ! ! A24 A(1,8,18) 110.4221 estimate D2E/DX2 ! ! A25 A(1,8,19) 110.3125 estimate D2E/DX2 ! ! A26 A(1,8,20) 108.3676 estimate D2E/DX2 ! ! A27 A(18,8,19) 109.7771 estimate D2E/DX2 ! ! A28 A(18,8,20) 108.9417 estimate D2E/DX2 ! ! A29 A(19,8,20) 108.9797 estimate D2E/DX2 ! ! A30 A(2,9,3) 114.886 estimate D2E/DX2 ! ! A31 A(2,9,5) 121.7216 estimate D2E/DX2 ! ! A32 A(3,9,5) 123.3916 estimate D2E/DX2 ! ! D1 D(8,1,6,7) 178.6031 estimate D2E/DX2 ! ! D2 D(8,1,6,14) -60.4555 estimate D2E/DX2 ! ! D3 D(8,1,6,15) 57.7964 estimate D2E/DX2 ! ! D4 D(6,1,8,18) -60.2531 estimate D2E/DX2 ! ! D5 D(6,1,8,19) 61.2684 estimate D2E/DX2 ! ! D6 D(6,1,8,20) -179.5015 estimate D2E/DX2 ! ! D7 D(10,2,9,3) -179.754 estimate D2E/DX2 ! ! D8 D(10,2,9,5) 0.5647 estimate D2E/DX2 ! ! D9 D(11,4,5,7) -178.1287 estimate D2E/DX2 ! ! D10 D(11,4,5,9) 53.9409 estimate D2E/DX2 ! ! D11 D(11,4,5,13) -61.4726 estimate D2E/DX2 ! ! D12 D(12,4,5,7) 66.587 estimate D2E/DX2 ! ! D13 D(12,4,5,9) -61.3434 estimate D2E/DX2 ! ! D14 D(12,4,5,13) -176.7569 estimate D2E/DX2 ! ! D15 D(4,5,7,6) 57.9756 estimate D2E/DX2 ! ! D16 D(4,5,7,16) 179.2634 estimate D2E/DX2 ! ! D17 D(4,5,7,17) -64.517 estimate D2E/DX2 ! ! D18 D(9,5,7,6) -178.1078 estimate D2E/DX2 ! ! D19 D(9,5,7,16) -56.8201 estimate D2E/DX2 ! ! D20 D(9,5,7,17) 59.3995 estimate D2E/DX2 ! ! D21 D(13,5,7,6) -58.4171 estimate D2E/DX2 ! ! D22 D(13,5,7,16) 62.8706 estimate D2E/DX2 ! ! D23 D(13,5,7,17) 179.0902 estimate D2E/DX2 ! ! D24 D(4,5,9,2) -58.1827 estimate D2E/DX2 ! ! D25 D(4,5,9,3) 122.1635 estimate D2E/DX2 ! ! D26 D(7,5,9,2) 177.5246 estimate D2E/DX2 ! ! D27 D(7,5,9,3) -2.1292 estimate D2E/DX2 ! ! D28 D(13,5,9,2) 57.4353 estimate D2E/DX2 ! ! D29 D(13,5,9,3) -122.2184 estimate D2E/DX2 ! ! D30 D(1,6,7,5) -179.5999 estimate D2E/DX2 ! ! D31 D(1,6,7,16) 58.5755 estimate D2E/DX2 ! ! D32 D(1,6,7,17) -56.6774 estimate D2E/DX2 ! ! D33 D(14,6,7,5) 60.3951 estimate D2E/DX2 ! ! D34 D(14,6,7,16) -61.4294 estimate D2E/DX2 ! ! D35 D(14,6,7,17) -176.6824 estimate D2E/DX2 ! ! D36 D(15,6,7,5) -60.1508 estimate D2E/DX2 ! ! D37 D(15,6,7,16) 178.0246 estimate D2E/DX2 ! ! D38 D(15,6,7,17) 62.7717 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 99 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 6.584741 0.000000 3 O 5.466942 2.064723 0.000000 4 N 4.873795 2.855331 3.360739 0.000000 5 C 4.362517 2.347414 2.362598 1.471132 0.000000 6 C 1.978905 4.991743 4.381742 3.070047 2.652879 7 C 2.881072 3.704085 2.838278 2.475985 1.556828 8 C 1.973302 7.989996 7.192247 5.862516 5.651990 9 C 5.422202 1.226851 1.222820 2.383655 1.457621 10 H 6.857895 0.880363 2.880694 2.707722 2.497903 11 H 5.859437 2.517465 3.642133 1.022746 2.031948 12 H 4.965792 3.115484 3.288053 1.022491 2.031081 13 H 4.676188 2.620930 3.044914 2.076696 1.092998 14 H 2.555305 5.189629 4.835087 3.455859 2.929471 15 H 2.547826 5.221803 4.851867 2.787801 2.929904 16 H 2.978313 3.942340 2.776090 3.407072 2.164311 17 H 2.969626 3.984021 2.791404 2.743439 2.169890 18 H 2.566416 8.036032 7.395796 5.633459 5.702395 19 H 2.564646 8.045720 7.414872 6.015982 5.726845 20 H 2.538283 8.932077 7.980612 6.869351 6.615381 6 7 8 9 10 6 C 0.000000 7 C 1.549758 0.000000 8 C 2.999532 4.404678 0.000000 9 C 3.957939 2.556649 6.928071 0.000000 10 H 5.109705 4.012164 8.091761 1.844097 0.000000 11 H 3.999747 3.358017 6.790289 2.522175 2.102840 12 H 3.417300 2.698738 6.075134 2.578694 3.148908 13 H 2.869579 2.156708 5.761112 2.060937 2.544426 14 H 1.092425 2.188995 3.137088 4.276722 5.198283 15 H 1.092239 2.190745 3.103343 4.295833 5.230826 16 H 2.144567 1.093856 4.656991 2.782637 4.362857 17 H 2.152767 1.093658 4.640243 2.808062 4.405520 18 H 3.151889 4.599990 1.090964 7.032589 8.069737 19 H 3.159938 4.619573 1.090581 7.050063 8.078077 20 H 3.975593 5.274662 1.091550 7.827560 9.085263 11 12 13 14 15 11 H 0.000000 12 H 1.645451 0.000000 13 H 2.347048 2.916429 0.000000 14 H 4.227208 4.053350 2.719363 0.000000 15 H 3.722412 3.050996 3.246494 1.773872 0.000000 16 H 4.169054 3.672462 2.480271 2.493368 3.062696 17 H 3.671012 2.539273 3.053885 3.067120 2.513832 18 H 6.539784 5.788743 5.878549 3.404784 2.864161 19 H 6.864893 6.399511 5.626621 2.907749 3.375650 20 H 7.820354 7.010711 6.763419 4.153580 4.119897 16 17 18 19 20 16 H 0.000000 17 H 1.762140 0.000000 18 H 5.082264 4.748071 0.000000 19 H 4.780480 5.084817 1.784579 0.000000 20 H 5.424285 5.401818 1.776174 1.776282 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.311021 -0.489719 -0.095633 2 8 0 -4.239422 0.046730 0.307761 3 8 0 -3.049651 -1.554663 -0.224278 4 7 0 -2.047493 1.629934 -0.609749 5 6 0 -1.929511 0.463679 0.279161 6 6 0 0.718304 0.627112 0.267694 7 6 0 -0.554509 -0.230653 0.053361 8 6 0 3.707408 0.870459 0.210867 9 6 0 -3.106113 -0.380235 0.111607 10 1 0 -4.377246 0.881887 0.549748 11 1 0 -2.944679 2.080924 -0.415653 12 1 0 -2.085475 1.285424 -1.571705 13 1 0 -1.948433 0.835977 1.306623 14 1 0 0.766128 0.997072 1.294454 15 1 0 0.729329 1.482598 -0.411282 16 1 0 -0.486949 -1.084380 0.733880 17 1 0 -0.524813 -0.624067 -0.966654 18 1 0 3.583982 1.705248 -0.480578 19 1 0 3.663755 1.232943 1.238517 20 1 0 4.681258 0.408551 0.038417 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3684243 0.3714398 0.3438941 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 697.2518159503 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.68712839 A.U. after 14 cycles Convg = 0.9618D-08 -V/T = 2.0046 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -453.83281 -57.43402 -52.11755 -52.11624 -52.11318 Alpha occ. eigenvalues -- -19.21156 -19.10957 -14.34641 -10.30779 -10.23963 Alpha occ. eigenvalues -- -10.21006 -10.20517 -10.19771 -7.68984 -5.73592 Alpha occ. eigenvalues -- -5.73197 -5.72174 -2.09295 -2.09267 -2.08405 Alpha occ. eigenvalues -- -2.08089 -2.07907 -1.17494 -1.00798 -0.92029 Alpha occ. eigenvalues -- -0.78853 -0.74408 -0.71528 -0.69326 -0.62902 Alpha occ. eigenvalues -- -0.57968 -0.54369 -0.52600 -0.49005 -0.46308 Alpha occ. eigenvalues -- -0.44975 -0.42488 -0.42234 -0.41392 -0.40166 Alpha occ. eigenvalues -- -0.39139 -0.35631 -0.35250 -0.33386 -0.30689 Alpha occ. eigenvalues -- -0.29501 -0.28736 -0.24187 -0.20302 Alpha virt. eigenvalues -- 0.01012 0.02762 0.03193 0.05841 0.09776 Alpha virt. eigenvalues -- 0.09891 0.11836 0.14217 0.14753 0.15593 Alpha virt. eigenvalues -- 0.16645 0.17408 0.17707 0.18340 0.20958 Alpha virt. eigenvalues -- 0.23031 0.25145 0.27836 0.31005 0.36420 Alpha virt. eigenvalues -- 0.38295 0.43871 0.44298 0.44874 0.46632 Alpha virt. eigenvalues -- 0.48325 0.48692 0.51452 0.54101 0.55390 Alpha virt. eigenvalues -- 0.57207 0.57888 0.58626 0.61366 0.63450 Alpha virt. eigenvalues -- 0.65609 0.68817 0.69466 0.71249 0.72451 Alpha virt. eigenvalues -- 0.74068 0.75634 0.79280 0.82287 0.82937 Alpha virt. eigenvalues -- 0.84587 0.86042 0.87146 0.87370 0.88186 Alpha virt. eigenvalues -- 0.88632 0.90074 0.92300 0.93012 0.94467 Alpha virt. eigenvalues -- 0.95526 0.96610 0.98784 0.98900 1.00719 Alpha virt. eigenvalues -- 1.04015 1.07117 1.12512 1.13723 1.15691 Alpha virt. eigenvalues -- 1.27060 1.27993 1.35019 1.40069 1.44640 Alpha virt. eigenvalues -- 1.46509 1.49571 1.52578 1.55807 1.62169 Alpha virt. eigenvalues -- 1.65747 1.70784 1.72191 1.72961 1.74403 Alpha virt. eigenvalues -- 1.78157 1.83027 1.83387 1.85843 1.88958 Alpha virt. eigenvalues -- 1.91484 1.94770 1.96274 1.99874 2.01538 Alpha virt. eigenvalues -- 2.04444 2.07132 2.10723 2.15373 2.17240 Alpha virt. eigenvalues -- 2.19926 2.23808 2.23879 2.25597 2.32918 Alpha virt. eigenvalues -- 2.36637 2.41181 2.45787 2.56640 2.58346 Alpha virt. eigenvalues -- 2.64530 2.66401 2.69047 2.72994 2.90712 Alpha virt. eigenvalues -- 2.91235 3.05160 3.21764 3.78134 3.96364 Alpha virt. eigenvalues -- 4.12892 4.17359 4.21635 4.33630 4.42109 Alpha virt. eigenvalues -- 4.64796 8.00039 71.14140 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Se -0.007978 2 O -0.458200 3 O -0.477772 4 N -0.692125 5 C -0.114510 6 C -0.339817 7 C -0.263522 8 C -0.534114 9 C 0.540038 10 H 0.400884 11 H 0.279802 12 H 0.313090 13 H 0.152508 14 H 0.156099 15 H 0.179133 16 H 0.171904 17 H 0.163789 18 H 0.176035 19 H 0.175288 20 H 0.179467 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Se -0.007978 2 O -0.057316 3 O -0.477772 4 N -0.099233 5 C 0.037998 6 C -0.004584 7 C 0.072171 8 C -0.003323 9 C 0.540038 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2895.2929 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8242 Y= 4.9052 Z= 1.1518 Tot= 5.1056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.156157386 RMS 0.022538686 Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00751 Eigenvalues --- 0.01327 0.01911 0.03052 0.03982 0.04212 Eigenvalues --- 0.04672 0.04762 0.04981 0.05138 0.05583 Eigenvalues --- 0.07003 0.08998 0.09745 0.10025 0.11004 Eigenvalues --- 0.12684 0.13552 0.14881 0.15092 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17892 0.18913 0.21999 0.22044 0.25000 Eigenvalues --- 0.25000 0.25000 0.27079 0.27672 0.34371 Eigenvalues --- 0.34393 0.34469 0.34534 0.34555 0.34634 Eigenvalues --- 0.34701 0.34746 0.35605 0.37264 0.43903 Eigenvalues --- 0.43943 0.76842 0.92411 0.941451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=5.139D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.159D-01. Angle between NR and scaled steps= 33.58 degrees. Angle between quadratic step and forces= 26.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06956943 RMS(Int)= 0.00142198 Iteration 2 RMS(Cart)= 0.00283203 RMS(Int)= 0.00021909 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00021897 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73959 -0.00274 0.00000 -0.01034 -0.01034 3.72925 R2 3.72900 -0.00318 0.00000 -0.01192 -0.01192 3.71708 R3 2.31841 0.15616 0.00000 0.15015 0.15015 2.46857 R4 1.66365 0.11915 0.00000 0.13474 0.13474 1.79839 R5 2.31079 0.00964 0.00000 0.00912 0.00912 2.31991 R6 2.78004 0.01647 0.00000 0.03491 0.03491 2.81494 R7 1.93271 -0.00280 0.00000 -0.00505 -0.00505 1.92766 R8 1.93223 -0.00110 0.00000 -0.00198 -0.00198 1.93024 R9 2.94198 -0.01595 0.00000 -0.04124 -0.04124 2.90074 R10 2.75450 0.04574 0.00000 0.09363 0.09363 2.84813 R11 2.06547 0.00716 0.00000 0.01555 0.01555 2.08102 R12 2.92862 -0.01058 0.00000 -0.02695 -0.02695 2.90167 R13 2.06438 0.00158 0.00000 0.00343 0.00343 2.06782 R14 2.06403 0.00000 0.00000 0.00001 0.00001 2.06404 R15 2.06709 0.00088 0.00000 0.00191 0.00191 2.06900 R16 2.06671 0.00202 0.00000 0.00439 0.00439 2.07110 R17 2.06162 0.00085 0.00000 0.00184 0.00184 2.06347 R18 2.06090 0.00105 0.00000 0.00228 0.00228 2.06318 R19 2.06273 0.00017 0.00000 0.00037 0.00037 2.06310 A1 1.72340 -0.00693 0.00000 -0.01894 -0.01894 1.70446 A2 2.11614 -0.01292 0.00000 -0.04683 -0.04683 2.06931 A3 1.88100 0.01456 0.00000 0.05445 0.05412 1.93513 A4 1.88004 0.00291 0.00000 0.01223 0.01188 1.89192 A5 1.86976 -0.00546 0.00000 -0.01594 -0.01665 1.85311 A6 1.91427 -0.00147 0.00000 -0.00573 -0.00507 1.90920 A7 1.90159 0.01536 0.00000 0.05354 0.05331 1.95490 A8 1.87191 -0.00452 0.00000 -0.01307 -0.01355 1.85836 A9 2.02422 -0.01621 0.00000 -0.05562 -0.05544 1.96878 A10 1.87921 0.00439 0.00000 0.00903 0.00899 1.88820 A11 1.86637 0.00290 0.00000 0.01365 0.01330 1.87968 A12 1.89997 -0.00275 0.00000 -0.00884 -0.00884 1.89113 A13 1.90547 -0.00047 0.00000 -0.00409 -0.00408 1.90139 A14 1.89629 0.00069 0.00000 0.00127 0.00128 1.89757 A15 1.93198 0.00184 0.00000 0.00684 0.00682 1.93880 A16 1.93460 0.00087 0.00000 0.00349 0.00348 1.93807 A17 1.89502 -0.00020 0.00000 0.00117 0.00114 1.89616 A18 2.04707 -0.01893 0.00000 -0.05629 -0.05607 1.99100 A19 1.88852 0.00391 0.00000 0.00855 0.00894 1.89746 A20 1.89620 0.00416 0.00000 0.00847 0.00873 1.90493 A21 1.87047 0.00830 0.00000 0.02905 0.02888 1.89935 A22 1.88156 0.00767 0.00000 0.02527 0.02502 1.90659 A23 1.87319 -0.00436 0.00000 -0.01270 -0.01316 1.86002 A24 1.92723 -0.00036 0.00000 -0.00098 -0.00101 1.92622 A25 1.92532 -0.00007 0.00000 0.00011 0.00009 1.92540 A26 1.89137 -0.00479 0.00000 -0.01802 -0.01806 1.87331 A27 1.91597 0.00175 0.00000 0.00761 0.00760 1.92357 A28 1.90139 0.00179 0.00000 0.00582 0.00578 1.90717 A29 1.90205 0.00165 0.00000 0.00532 0.00528 1.90734 A30 2.00514 0.03391 0.00000 0.09268 0.09268 2.09782 A31 2.12444 -0.02518 0.00000 -0.06881 -0.06881 2.05563 A32 2.15359 -0.00873 0.00000 -0.02384 -0.02385 2.12974 D1 3.11721 -0.00026 0.00000 -0.00122 -0.00124 3.11597 D2 -1.05515 0.00002 0.00000 -0.00075 -0.00073 -1.05588 D3 1.00874 -0.00010 0.00000 -0.00095 -0.00096 1.00778 D4 -1.05162 -0.00094 0.00000 -0.00433 -0.00430 -1.05592 D5 1.06934 0.00098 0.00000 0.00466 0.00464 1.07397 D6 -3.13289 0.00003 0.00000 0.00020 0.00019 -3.13270 D7 -3.13730 -0.00071 0.00000 -0.00397 -0.00383 -3.14113 D8 0.00986 -0.00143 0.00000 -0.00979 -0.00993 -0.00008 D9 -3.10893 -0.00260 0.00000 -0.00175 -0.00159 -3.11052 D10 0.94145 0.00812 0.00000 0.03492 0.03505 0.97650 D11 -1.07290 -0.00069 0.00000 -0.00134 -0.00105 -1.07395 D12 1.16216 -0.00507 0.00000 -0.01685 -0.01707 1.14509 D13 -1.07064 0.00565 0.00000 0.01982 0.01957 -1.05108 D14 -3.08499 -0.00315 0.00000 -0.01643 -0.01653 -3.10152 D15 1.01187 -0.00383 0.00000 -0.01395 -0.01413 0.99774 D16 3.12874 -0.00292 0.00000 -0.00792 -0.00803 3.12070 D17 -1.12603 -0.00376 0.00000 -0.01382 -0.01408 -1.14011 D18 -3.10857 0.00333 0.00000 0.01120 0.01129 -3.09728 D19 -0.99170 0.00424 0.00000 0.01723 0.01739 -0.97431 D20 1.03672 0.00341 0.00000 0.01133 0.01134 1.04806 D21 -1.01957 -0.00013 0.00000 -0.00040 -0.00030 -1.01987 D22 1.09730 0.00078 0.00000 0.00563 0.00580 1.10309 D23 3.12571 -0.00005 0.00000 -0.00027 -0.00025 3.12546 D24 -1.01548 -0.00233 0.00000 -0.01235 -0.01302 -1.02850 D25 2.13216 -0.00325 0.00000 -0.01903 -0.01962 2.11254 D26 3.09839 -0.00089 0.00000 -0.00718 -0.00690 3.09149 D27 -0.03716 -0.00181 0.00000 -0.01386 -0.01349 -0.05066 D28 1.00243 0.00162 0.00000 0.00645 0.00671 1.00914 D29 -2.13311 0.00070 0.00000 -0.00024 0.00011 -2.13300 D30 -3.13461 -0.00008 0.00000 0.00010 0.00006 -3.13455 D31 1.02234 0.00109 0.00000 0.00412 0.00438 1.02672 D32 -0.98921 -0.00179 0.00000 -0.00815 -0.00840 -0.99760 D33 1.05409 0.00112 0.00000 0.00655 0.00654 1.06063 D34 -1.07215 0.00229 0.00000 0.01057 0.01085 -1.06129 D35 -3.08369 -0.00059 0.00000 -0.00170 -0.00192 -3.08561 D36 -1.04983 -0.00043 0.00000 -0.00179 -0.00183 -1.05166 D37 3.10712 0.00074 0.00000 0.00223 0.00249 3.10961 D38 1.09557 -0.00213 0.00000 -0.01004 -0.01029 1.08529 Item Value Threshold Converged? Maximum Force 0.156157 0.002500 NO RMS Force 0.022539 0.001667 NO Maximum Displacement 0.237020 0.010000 NO RMS Displacement 0.070642 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 6.591072 0.000000 3 O 5.382545 2.196981 0.000000 4 N 4.785294 2.957494 3.442621 0.000000 5 C 4.297433 2.411053 2.396040 1.489604 0.000000 6 C 1.973432 4.979824 4.308042 2.976159 2.576247 7 C 2.856658 3.735483 2.779079 2.468467 1.535005 8 C 1.966993 7.945944 7.088967 5.705770 5.540916 9 C 5.376395 1.306309 1.227643 2.484562 1.507165 10 H 6.809092 0.951666 3.042505 2.744707 2.513507 11 H 5.773795 2.673675 3.796328 1.020075 2.083830 12 H 4.885218 3.235278 3.385948 1.021441 2.054933 13 H 4.606463 2.674144 3.092375 2.088568 1.101226 14 H 2.548275 5.162959 4.767668 3.363676 2.852878 15 H 2.543856 5.200487 4.785255 2.660851 2.847467 16 H 2.978884 3.962883 2.686687 3.410514 2.152567 17 H 2.969401 4.020276 2.715231 2.745662 2.158898 18 H 2.560517 7.978663 7.288790 5.455839 5.581127 19 H 2.559764 7.983459 7.307202 5.853727 5.607547 20 H 2.518040 8.894292 7.873118 6.716119 6.506802 6 7 8 9 10 6 C 0.000000 7 C 1.535497 0.000000 8 C 2.966162 4.358670 0.000000 9 C 3.914764 2.533977 6.854737 0.000000 10 H 5.034521 4.008710 7.968695 1.949587 0.000000 11 H 3.908579 3.368384 6.615868 2.686180 2.191536 12 H 3.332744 2.695669 5.926825 2.682500 3.216641 13 H 2.792826 2.150366 5.635149 2.119750 2.533208 14 H 1.094242 2.182669 3.097802 4.235061 5.098331 15 H 1.092244 2.180639 3.066926 4.256713 5.136933 16 H 2.154396 1.094866 4.642895 2.736813 4.364020 17 H 2.160551 1.095978 4.623106 2.776539 4.421177 18 H 3.116622 4.550344 1.091940 6.954090 7.928331 19 H 3.126008 4.572135 1.091786 6.969295 7.930619 20 H 3.939177 5.224134 1.091746 7.752877 8.971887 11 12 13 14 15 11 H 0.000000 12 H 1.632305 0.000000 13 H 2.398556 2.934742 0.000000 14 H 4.135238 3.974757 2.625703 0.000000 15 H 3.581747 2.926710 3.165950 1.776078 0.000000 16 H 4.201711 3.682275 2.482871 2.508736 3.070457 17 H 3.681953 2.545339 3.056451 3.077052 2.522734 18 H 6.332075 5.613471 5.745483 3.368298 2.820921 19 H 6.684246 6.249717 5.486016 2.862106 3.341283 20 H 7.650749 6.865065 6.640407 4.112122 4.081769 16 17 18 19 20 16 H 0.000000 17 H 1.756241 0.000000 18 H 5.064126 4.725000 0.000000 19 H 4.764405 5.066459 1.791121 0.000000 20 H 5.403993 5.378760 1.780787 1.780765 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.286889 -0.493732 -0.090872 2 8 0 -4.264654 0.088885 0.333478 3 8 0 -2.978964 -1.598833 -0.236902 4 7 0 -1.951109 1.664120 -0.621987 5 6 0 -1.885125 0.472089 0.268871 6 6 0 0.687540 0.607635 0.260562 7 6 0 -0.557504 -0.263227 0.038714 8 6 0 3.639151 0.899066 0.226246 9 6 0 -3.085555 -0.424029 0.103072 10 1 0 -4.320323 1.002109 0.595380 11 1 0 -2.813092 2.186922 -0.466364 12 1 0 -1.985007 1.341320 -1.590487 13 1 0 -1.892190 0.853451 1.301931 14 1 0 0.730515 0.978242 1.289236 15 1 0 0.694333 1.462594 -0.419139 16 1 0 -0.511199 -1.124226 0.713450 17 1 0 -0.540771 -0.664095 -0.981185 18 1 0 3.502294 1.727513 -0.471807 19 1 0 3.578623 1.258919 1.255245 20 1 0 4.618266 0.445673 0.059880 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2207163 0.3800372 0.3498706 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 696.3909957318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.72006884 A.U. after 13 cycles Convg = 0.4509D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.039606510 RMS 0.006110793 Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.76D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00751 Eigenvalues --- 0.01327 0.01972 0.03298 0.03982 0.04362 Eigenvalues --- 0.04412 0.04711 0.05033 0.05300 0.05546 Eigenvalues --- 0.06730 0.08506 0.09752 0.10149 0.10981 Eigenvalues --- 0.12341 0.13514 0.14887 0.15095 0.15347 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16135 Eigenvalues --- 0.17855 0.18973 0.21866 0.22051 0.24784 Eigenvalues --- 0.25000 0.26636 0.27517 0.28138 0.34371 Eigenvalues --- 0.34393 0.34499 0.34534 0.34555 0.34634 Eigenvalues --- 0.34702 0.34746 0.35723 0.36971 0.43903 Eigenvalues --- 0.43943 0.72208 0.83958 0.996221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.26453 -0.26453 Cosine: 0.991 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.06431584 RMS(Int)= 0.00267157 Iteration 2 RMS(Cart)= 0.00361644 RMS(Int)= 0.00015085 Iteration 3 RMS(Cart)= 0.00001638 RMS(Int)= 0.00015039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.72925 0.00019 -0.00274 0.00546 0.00273 3.73197 R2 3.71708 -0.00045 -0.00315 0.00067 -0.00248 3.71460 R3 2.46857 0.03961 0.03972 0.02413 0.06385 2.53241 R4 1.79839 0.01812 0.03564 0.00193 0.03758 1.83597 R5 2.31991 -0.02347 0.00241 -0.03335 -0.03094 2.28897 R6 2.81494 -0.00263 0.00923 -0.01818 -0.00895 2.80600 R7 1.92766 -0.00065 -0.00134 -0.00069 -0.00203 1.92564 R8 1.93024 -0.00037 -0.00052 -0.00059 -0.00112 1.92912 R9 2.90074 -0.00250 -0.01091 -0.00010 -0.01101 2.88973 R10 2.84813 0.01625 0.02477 0.03181 0.05658 2.90471 R11 2.08102 0.00053 0.00411 -0.00202 0.00209 2.08311 R12 2.90167 -0.00292 -0.00713 -0.00584 -0.01297 2.88870 R13 2.06782 0.00044 0.00091 0.00075 0.00166 2.06947 R14 2.06404 -0.00058 0.00000 -0.00212 -0.00212 2.06192 R15 2.06900 0.00003 0.00050 -0.00040 0.00011 2.06911 R16 2.07110 0.00051 0.00116 0.00076 0.00192 2.07302 R17 2.06347 0.00004 0.00049 -0.00031 0.00018 2.06365 R18 2.06318 0.00011 0.00060 -0.00019 0.00041 2.06358 R19 2.06310 0.00011 0.00010 0.00032 0.00042 2.06352 A1 1.70446 -0.00079 -0.00501 0.00148 -0.00353 1.70093 A2 2.06931 -0.01833 -0.01239 -0.12809 -0.14048 1.92884 A3 1.93513 0.00289 0.01432 0.00674 0.02084 1.95597 A4 1.89192 0.00087 0.00314 0.00602 0.00894 1.90086 A5 1.85311 -0.00093 -0.00441 0.00583 0.00100 1.85411 A6 1.90920 0.00079 -0.00134 0.00677 0.00573 1.91492 A7 1.95490 0.00358 0.01410 0.00671 0.02076 1.97565 A8 1.85836 -0.00144 -0.00358 -0.00083 -0.00463 1.85373 A9 1.96878 -0.00495 -0.01466 -0.01764 -0.03224 1.93654 A10 1.88820 0.00142 0.00238 0.00760 0.00991 1.89810 A11 1.87968 0.00074 0.00352 -0.00173 0.00166 1.88134 A12 1.89113 0.00178 -0.00234 0.01222 0.00988 1.90101 A13 1.90139 -0.00140 -0.00108 -0.01285 -0.01393 1.88746 A14 1.89757 -0.00065 0.00034 -0.00335 -0.00304 1.89454 A15 1.93880 0.00008 0.00180 -0.00062 0.00120 1.94000 A16 1.93807 -0.00028 0.00092 0.00045 0.00135 1.93943 A17 1.89616 0.00042 0.00030 0.00372 0.00399 1.90015 A18 1.99100 -0.00580 -0.01483 -0.01489 -0.02954 1.96146 A19 1.89746 0.00096 0.00237 -0.00208 0.00060 1.89806 A20 1.90493 0.00117 0.00231 -0.00151 0.00102 1.90594 A21 1.89935 0.00298 0.00764 0.01631 0.02379 1.92314 A22 1.90659 0.00261 0.00662 0.01238 0.01878 1.92537 A23 1.86002 -0.00169 -0.00348 -0.01010 -0.01395 1.84607 A24 1.92622 -0.00034 -0.00027 -0.00180 -0.00209 1.92413 A25 1.92540 -0.00016 0.00002 -0.00082 -0.00082 1.92458 A26 1.87331 -0.00138 -0.00478 -0.00535 -0.01015 1.86316 A27 1.92357 0.00088 0.00201 0.00600 0.00800 1.93157 A28 1.90717 0.00052 0.00153 0.00111 0.00261 1.90978 A29 1.90734 0.00043 0.00140 0.00059 0.00196 1.90930 A30 2.09782 -0.00423 0.02452 -0.04825 -0.02387 2.07394 A31 2.05563 -0.00427 -0.01820 -0.00166 -0.02000 2.03563 A32 2.12974 0.00850 -0.00631 0.04990 0.04344 2.17318 D1 3.11597 -0.00013 -0.00033 -0.05731 -0.05763 3.05835 D2 -1.05588 0.00020 -0.00019 -0.05836 -0.05859 -1.11447 D3 1.00778 -0.00046 -0.00025 -0.06312 -0.06334 0.94444 D4 -1.05592 -0.00036 -0.00114 0.00846 0.00734 -1.04858 D5 1.07397 0.00041 0.00123 0.01426 0.01547 1.08945 D6 -3.13270 0.00002 0.00005 0.01133 0.01138 -3.12132 D7 -3.14113 -0.00055 -0.00101 -0.00638 -0.00784 3.13422 D8 -0.00008 -0.00117 -0.00263 -0.03550 -0.03768 -0.03776 D9 -3.11052 -0.00075 -0.00042 0.02928 0.02900 -3.08153 D10 0.97650 0.00249 0.00927 0.04225 0.05161 1.02811 D11 -1.07395 0.00053 -0.00028 0.04120 0.04105 -1.03290 D12 1.14509 -0.00175 -0.00452 0.01493 0.01032 1.15541 D13 -1.05108 0.00150 0.00518 0.02791 0.03294 -1.01814 D14 -3.10152 -0.00047 -0.00437 0.02685 0.02237 -3.07915 D15 0.99774 -0.00066 -0.00374 0.09671 0.09293 1.09067 D16 3.12070 -0.00004 -0.00212 0.10614 0.10402 -3.05846 D17 -1.14011 -0.00088 -0.00372 0.09214 0.08831 -1.05180 D18 -3.09728 0.00100 0.00299 0.09778 0.10082 -2.99646 D19 -0.97431 0.00163 0.00460 0.10721 0.11191 -0.86240 D20 1.04806 0.00078 0.00300 0.09321 0.09620 1.14426 D21 -1.01987 -0.00014 -0.00008 0.08993 0.08985 -0.93002 D22 1.10309 0.00048 0.00153 0.09935 0.10094 1.20403 D23 3.12546 -0.00037 -0.00007 0.08536 0.08523 -3.07249 D24 -1.02850 -0.00053 -0.00344 -0.02530 -0.02886 -1.05737 D25 2.11254 -0.00117 -0.00519 -0.05503 -0.06061 2.05192 D26 3.09149 -0.00055 -0.00182 -0.02594 -0.02743 3.06406 D27 -0.05066 -0.00119 -0.00357 -0.05567 -0.05918 -0.10984 D28 1.00914 0.00018 0.00177 -0.02361 -0.02163 0.98751 D29 -2.13300 -0.00046 0.00003 -0.05334 -0.05339 -2.18639 D30 -3.13455 -0.00021 0.00002 -0.00622 -0.00623 -3.14078 D31 1.02672 0.00029 0.00116 -0.00547 -0.00410 1.02262 D32 -0.99760 -0.00078 -0.00222 -0.00926 -0.01168 -1.00929 D33 1.06063 0.00034 0.00173 0.00222 0.00393 1.06456 D34 -1.06129 0.00084 0.00287 0.00297 0.00606 -1.05523 D35 -3.08561 -0.00023 -0.00051 -0.00083 -0.00152 -3.08713 D36 -1.05166 -0.00006 -0.00048 -0.00239 -0.00289 -1.05455 D37 3.10961 0.00044 0.00066 -0.00164 -0.00076 3.10885 D38 1.08529 -0.00063 -0.00272 -0.00543 -0.00835 1.07694 Item Value Threshold Converged? Maximum Force 0.039607 0.002500 NO RMS Force 0.006111 0.001667 NO Maximum Displacement 0.200628 0.010000 NO RMS Displacement 0.065466 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 6.609262 0.000000 3 O 5.429389 2.197367 0.000000 4 N 4.791918 3.017416 3.464998 0.000000 5 C 4.282770 2.450573 2.437159 1.484871 0.000000 6 C 1.974875 4.974983 4.322743 2.991730 2.540754 7 C 2.862617 3.754077 2.806547 2.464821 1.529179 8 C 1.965679 7.936248 7.117089 5.685877 5.497360 9 C 5.373117 1.340095 1.211273 2.523004 1.537105 10 H 6.686790 0.971552 3.002282 2.699361 2.414989 11 H 5.766904 2.771377 3.846075 1.019003 2.092894 12 H 4.939589 3.288903 3.398407 1.020849 2.056586 13 H 4.564906 2.697350 3.140484 2.081805 1.102334 14 H 2.538968 5.118409 4.741556 3.407222 2.814735 15 H 2.541976 5.221981 4.828711 2.674581 2.808048 16 H 3.005263 3.927899 2.636650 3.404673 2.147947 17 H 3.000580 4.072638 2.792583 2.703187 2.155292 18 H 2.557734 7.955243 7.297986 5.407744 5.510278 19 H 2.558065 7.968758 7.335454 5.855760 5.577396 20 H 2.508701 8.888331 7.905030 6.690591 6.465193 6 7 8 9 10 6 C 0.000000 7 C 1.528636 0.000000 8 C 2.961680 4.351575 0.000000 9 C 3.892895 2.526335 6.832935 0.000000 10 H 4.888795 3.900965 7.807636 1.911096 0.000000 11 H 3.901381 3.370409 6.565627 2.761601 2.208358 12 H 3.396244 2.705440 5.961970 2.712631 3.188555 13 H 2.720848 2.153462 5.554369 2.147877 2.403011 14 H 1.095119 2.178128 3.115154 4.181726 4.917945 15 H 1.091121 2.174699 3.024296 4.264028 5.011658 16 H 2.165828 1.094924 4.682377 2.666089 4.228913 17 H 2.168996 1.096997 4.620721 2.802768 4.350963 18 H 3.105132 4.517769 1.092034 6.917443 7.754781 19 H 3.128560 4.583875 1.092002 6.950287 7.763822 20 H 3.931509 5.214669 1.091968 7.732042 8.815135 11 12 13 14 15 11 H 0.000000 12 H 1.631585 0.000000 13 H 2.391794 2.933047 0.000000 14 H 4.146981 4.052498 2.542870 0.000000 15 H 3.561725 3.020389 3.065685 1.778419 0.000000 16 H 4.205834 3.663245 2.527051 2.522310 3.077556 17 H 3.658349 2.514393 3.059015 3.084051 2.530599 18 H 6.249855 5.626836 5.633450 3.393668 2.770498 19 H 6.650013 6.302062 5.416637 2.887277 3.295853 20 H 7.598294 6.891499 6.566895 4.123355 4.041048 16 17 18 19 20 16 H 0.000000 17 H 1.747920 0.000000 18 H 5.074969 4.687718 0.000000 19 H 4.831436 5.081456 1.796361 0.000000 20 H 5.440699 5.374201 1.782690 1.782362 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 -2.293064 -0.497825 0.087207 2 8 0 4.271151 0.090482 -0.410109 3 8 0 3.022445 -1.591444 0.253427 4 7 0 1.939059 1.673795 0.666584 5 6 0 1.860702 0.495054 -0.233011 6 6 0 -0.678248 0.577651 -0.281373 7 6 0 0.559435 -0.265459 0.025278 8 6 0 -3.620781 0.912261 -0.248529 9 6 0 3.075932 -0.438707 -0.114701 10 1 0 4.173318 1.013604 -0.696789 11 1 0 2.767324 2.239128 0.485632 12 1 0 2.020274 1.349144 1.631021 13 1 0 1.840538 0.893093 -1.260775 14 1 0 -0.701218 0.877461 -1.334403 15 1 0 -0.708072 1.473190 0.341256 16 1 0 0.556937 -1.175606 -0.583397 17 1 0 0.540538 -0.604331 1.068451 18 1 0 -3.463146 1.749976 0.434057 19 1 0 -3.564571 1.245328 -1.286977 20 1 0 -4.602178 0.471393 -0.061739 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1577279 0.3791190 0.3493761 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.0951772825 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.72544397 A.U. after 15 cycles Convg = 0.8667D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018235974 RMS 0.002243006 Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 3.92D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00233 0.00745 Eigenvalues --- 0.01298 0.01944 0.03412 0.03949 0.04202 Eigenvalues --- 0.04428 0.04714 0.04982 0.05334 0.05510 Eigenvalues --- 0.06624 0.08269 0.09759 0.10228 0.11078 Eigenvalues --- 0.12160 0.13556 0.14827 0.15077 0.15505 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.16130 Eigenvalues --- 0.17803 0.18952 0.21593 0.22394 0.24192 Eigenvalues --- 0.25035 0.27367 0.27695 0.28788 0.33933 Eigenvalues --- 0.34372 0.34407 0.34503 0.34538 0.34563 Eigenvalues --- 0.34634 0.34703 0.34747 0.37582 0.43903 Eigenvalues --- 0.43941 0.62040 0.82989 1.001741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.01047 0.08808 -0.09855 Cosine: 0.928 > 0.840 Length: 0.890 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02286450 RMS(Int)= 0.00033949 Iteration 2 RMS(Cart)= 0.00055410 RMS(Int)= 0.00004833 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004833 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73197 0.00053 -0.00099 0.00523 0.00424 3.73622 R2 3.71460 0.00038 -0.00120 0.00379 0.00259 3.71718 R3 2.53241 0.01824 0.01547 0.01268 0.02814 2.56056 R4 1.83597 0.00050 0.01367 -0.00808 0.00559 1.84156 R5 2.28897 -0.00499 0.00057 -0.00974 -0.00916 2.27981 R6 2.80600 -0.00453 0.00335 -0.01744 -0.01410 2.79190 R7 1.92564 -0.00000 -0.00052 0.00029 -0.00023 1.92541 R8 1.92912 -0.00025 -0.00021 -0.00049 -0.00070 1.92842 R9 2.88973 0.00190 -0.00418 0.01037 0.00619 2.89592 R10 2.90471 0.00166 0.00982 0.00102 0.01084 2.91554 R11 2.08311 -0.00073 0.00155 -0.00353 -0.00198 2.08113 R12 2.88870 -0.00020 -0.00279 0.00081 -0.00198 2.88673 R13 2.06947 -0.00021 0.00036 -0.00079 -0.00043 2.06904 R14 2.06192 0.00015 -0.00002 0.00020 0.00018 2.06210 R15 2.06911 0.00004 0.00019 -0.00009 0.00010 2.06920 R16 2.07302 0.00008 0.00045 -0.00001 0.00044 2.07347 R17 2.06365 -0.00017 0.00018 -0.00067 -0.00048 2.06316 R18 2.06358 -0.00019 0.00023 -0.00073 -0.00051 2.06308 R19 2.06352 -0.00000 0.00004 -0.00000 0.00004 2.06356 A1 1.70093 0.00032 -0.00190 0.00307 0.00116 1.70210 A2 1.92884 0.00157 -0.00609 -0.00042 -0.00651 1.92233 A3 1.95597 -0.00001 0.00555 -0.00242 0.00303 1.95900 A4 1.90086 0.00080 0.00126 0.00690 0.00805 1.90891 A5 1.85411 0.00008 -0.00163 0.00753 0.00569 1.85979 A6 1.91492 0.00050 -0.00044 0.00325 0.00289 1.91782 A7 1.97565 -0.00058 0.00547 -0.01048 -0.00504 1.97061 A8 1.85373 0.00033 -0.00138 0.00825 0.00676 1.86050 A9 1.93654 -0.00029 -0.00580 -0.00102 -0.00680 1.92974 A10 1.89810 -0.00002 0.00099 0.00347 0.00442 1.90252 A11 1.88134 0.00010 0.00133 -0.00267 -0.00138 1.87996 A12 1.90101 0.00172 -0.00077 0.00993 0.00917 1.91018 A13 1.88746 -0.00052 -0.00055 -0.00236 -0.00290 1.88456 A14 1.89454 -0.00059 0.00009 -0.00328 -0.00318 1.89135 A15 1.94000 -0.00055 0.00068 -0.00348 -0.00280 1.93720 A16 1.93943 -0.00060 0.00036 -0.00394 -0.00358 1.93584 A17 1.90015 0.00053 0.00015 0.00312 0.00326 1.90341 A18 1.96146 0.00061 -0.00583 0.00596 0.00017 1.96163 A19 1.89806 -0.00021 0.00089 0.00098 0.00196 1.90001 A20 1.90594 -0.00030 0.00087 -0.00501 -0.00407 1.90187 A21 1.92314 0.00007 0.00309 0.00290 0.00595 1.92909 A22 1.92537 -0.00039 0.00266 -0.00619 -0.00360 1.92177 A23 1.84607 0.00018 -0.00144 0.00108 -0.00046 1.84561 A24 1.92413 -0.00015 -0.00012 -0.00104 -0.00117 1.92296 A25 1.92458 0.00015 -0.00000 0.00089 0.00088 1.92547 A26 1.86316 -0.00003 -0.00189 0.00098 -0.00092 1.86224 A27 1.93157 0.00008 0.00083 0.00054 0.00137 1.93295 A28 1.90978 -0.00001 0.00060 -0.00065 -0.00007 1.90971 A29 1.90930 -0.00005 0.00054 -0.00072 -0.00019 1.90911 A30 2.07394 0.00539 0.00888 0.00817 0.01701 2.09095 A31 2.03563 -0.00419 -0.00699 -0.01088 -0.01791 2.01771 A32 2.17318 -0.00120 -0.00190 0.00318 0.00124 2.17441 D1 3.05835 -0.00001 -0.00073 0.00157 0.00084 3.05919 D2 -1.11447 0.00002 -0.00069 0.00179 0.00111 -1.11336 D3 0.94444 0.00004 -0.00076 0.00240 0.00164 0.94608 D4 -1.04858 -0.00008 -0.00035 -0.00594 -0.00628 -1.05485 D5 1.08945 0.00002 0.00062 -0.00535 -0.00474 1.08471 D6 -3.12132 0.00002 0.00014 -0.00516 -0.00502 -3.12635 D7 3.13422 -0.00084 -0.00046 -0.02696 -0.02739 3.10683 D8 -0.03776 -0.00059 -0.00137 -0.01059 -0.01199 -0.04975 D9 -3.08153 0.00022 0.00015 0.02735 0.02755 -3.05398 D10 1.02811 0.00064 0.00399 0.03385 0.03788 1.06599 D11 -1.03290 0.00064 0.00033 0.03768 0.03808 -0.99482 D12 1.15541 -0.00038 -0.00157 0.01515 0.01351 1.16892 D13 -1.01814 0.00004 0.00227 0.02165 0.02385 -0.99429 D14 -3.07915 0.00003 -0.00139 0.02548 0.02405 -3.05510 D15 1.09067 0.00014 -0.00042 -0.01744 -0.01788 1.07279 D16 -3.05846 0.00049 0.00030 -0.00913 -0.00883 -3.06729 D17 -1.05180 0.00043 -0.00046 -0.01000 -0.01051 -1.06231 D18 -2.99646 -0.00046 0.00217 -0.02931 -0.02712 -3.02358 D19 -0.86240 -0.00011 0.00289 -0.02100 -0.01807 -0.88048 D20 1.14426 -0.00016 0.00212 -0.02187 -0.01975 1.12450 D21 -0.93002 -0.00052 0.00091 -0.03104 -0.03012 -0.96014 D22 1.20403 -0.00017 0.00163 -0.02273 -0.02108 1.18296 D23 -3.07249 -0.00023 0.00087 -0.02360 -0.02275 -3.09525 D24 -1.05737 -0.00066 -0.00159 -0.04324 -0.04493 -1.10230 D25 2.05192 -0.00028 -0.00257 -0.02576 -0.02842 2.02350 D26 3.06406 -0.00066 -0.00097 -0.03890 -0.03981 3.02425 D27 -0.10984 -0.00028 -0.00195 -0.02142 -0.02330 -0.13314 D28 0.98751 -0.00053 0.00043 -0.04088 -0.04042 0.94709 D29 -2.18639 -0.00015 -0.00055 -0.02340 -0.02390 -2.21029 D30 -3.14078 0.00023 -0.00006 0.02411 0.02404 -3.11673 D31 1.02262 0.00002 0.00039 0.01673 0.01718 1.03980 D32 -1.00929 -0.00001 -0.00095 0.01736 0.01636 -0.99293 D33 1.06456 0.00012 0.00069 0.02284 0.02352 1.08808 D34 -1.05523 -0.00009 0.00113 0.01546 0.01666 -1.03857 D35 -3.08713 -0.00012 -0.00021 0.01609 0.01584 -3.07130 D36 -1.05455 0.00023 -0.00021 0.02397 0.02375 -1.03080 D37 3.10885 0.00003 0.00024 0.01660 0.01689 3.12574 D38 1.07694 -0.00000 -0.00110 0.01723 0.01607 1.09301 Item Value Threshold Converged? Maximum Force 0.018236 0.002500 NO RMS Force 0.002243 0.001667 NO Maximum Displacement 0.102046 0.010000 NO RMS Displacement 0.022765 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 6.627778 0.000000 3 O 5.443555 2.217292 0.000000 4 N 4.782641 3.025294 3.446186 0.000000 5 C 4.293659 2.454251 2.439031 1.477411 0.000000 6 C 1.977120 4.980171 4.323248 2.983030 2.542748 7 C 2.872878 3.761068 2.805489 2.463976 1.532455 8 C 1.967049 7.945257 7.126637 5.668639 5.501615 9 C 5.387415 1.354988 1.206426 2.517458 1.542839 10 H 6.684491 0.974510 3.015337 2.718177 2.405656 11 H 5.753574 2.791583 3.845572 1.018881 2.088171 12 H 4.936325 3.299635 3.370142 1.020478 2.055318 13 H 4.592898 2.676795 3.146150 2.079703 1.101287 14 H 2.538511 5.128741 4.758306 3.406950 2.824208 15 H 2.541529 5.213456 4.809079 2.652177 2.795757 16 H 3.032293 3.932887 2.656728 3.403256 2.152299 17 H 3.001318 4.080579 2.764735 2.706090 2.155338 18 H 2.557890 7.957304 7.294555 5.386636 5.509523 19 H 2.559830 7.977028 7.352455 5.839126 5.581851 20 H 2.509206 8.900172 7.916917 6.673907 6.470923 6 7 8 9 10 6 C 0.000000 7 C 1.527590 0.000000 8 C 2.965910 4.359133 0.000000 9 C 3.897424 2.527823 6.842918 0.000000 10 H 4.876064 3.892424 7.794660 1.922244 0.000000 11 H 3.886355 3.370252 6.536212 2.771670 2.245432 12 H 3.394978 2.716669 5.949234 2.700779 3.218040 13 H 2.740176 2.158824 5.579749 2.151076 2.354096 14 H 1.094889 2.175024 3.116379 4.199766 4.903002 15 H 1.091215 2.171278 3.026829 4.252027 4.992925 16 H 2.169249 1.094976 4.703217 2.674204 4.208876 17 H 2.165636 1.097231 4.624044 2.789204 4.355298 18 H 3.111775 4.525432 1.091778 6.918604 7.740808 19 H 3.130716 4.587878 1.091734 6.964959 7.745158 20 H 3.935189 5.223376 1.091989 7.743384 8.804334 11 12 13 14 15 11 H 0.000000 12 H 1.634663 0.000000 13 H 2.379358 2.933291 0.000000 14 H 4.137835 4.057557 2.572540 0.000000 15 H 3.529244 3.004854 3.072665 1.780378 0.000000 16 H 4.205931 3.675361 2.526335 2.517982 3.078303 17 H 3.666068 2.530705 3.061371 3.079673 2.529619 18 H 6.213919 5.608504 5.654723 3.399164 2.776223 19 H 6.619478 6.289954 5.442842 2.886992 3.296073 20 H 7.570232 6.879442 6.593107 4.122987 4.044042 16 17 18 19 20 16 H 0.000000 17 H 1.747842 0.000000 18 H 5.094112 4.693159 0.000000 19 H 4.846621 5.081612 1.796782 0.000000 20 H 5.464393 5.378190 1.782455 1.782040 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 -2.299323 -0.498870 0.081154 2 8 0 4.281266 0.108642 -0.423045 3 8 0 3.031438 -1.583703 0.277155 4 7 0 1.927974 1.655881 0.681706 5 6 0 1.865439 0.497040 -0.232581 6 6 0 -0.675761 0.568128 -0.285675 7 6 0 0.563863 -0.278520 -0.002743 8 6 0 -3.619404 0.926273 -0.228094 9 6 0 3.084712 -0.438988 -0.100009 10 1 0 4.157983 1.022691 -0.737667 11 1 0 2.740604 2.244157 0.503712 12 1 0 2.013880 1.324370 1.643005 13 1 0 1.864779 0.903519 -1.256108 14 1 0 -0.706458 0.880381 -1.334645 15 1 0 -0.695732 1.454396 0.350625 16 1 0 0.569323 -1.173942 -0.632951 17 1 0 0.543736 -0.642830 1.032046 18 1 0 -3.453591 1.750731 0.468149 19 1 0 -3.565334 1.275516 -1.261045 20 1 0 -4.602747 0.488318 -0.044591 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1619350 0.3777202 0.3484825 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.3048765210 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.72613622 A.U. after 12 cycles Convg = 0.5351D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006937713 RMS 0.000857974 Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.51D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00230 0.00230 0.00235 0.00717 Eigenvalues --- 0.01100 0.02089 0.03447 0.03860 0.04109 Eigenvalues --- 0.04518 0.04714 0.04937 0.05274 0.05522 Eigenvalues --- 0.06633 0.08268 0.09758 0.10237 0.11128 Eigenvalues --- 0.12183 0.13580 0.14924 0.15120 0.15767 Eigenvalues --- 0.16000 0.16000 0.16005 0.16127 0.16504 Eigenvalues --- 0.17820 0.18831 0.21813 0.22326 0.23668 Eigenvalues --- 0.25126 0.27329 0.27701 0.29862 0.33521 Eigenvalues --- 0.34372 0.34400 0.34504 0.34537 0.34568 Eigenvalues --- 0.34634 0.34703 0.34747 0.37666 0.43901 Eigenvalues --- 0.43931 0.59304 0.81149 1.002511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.24607 -0.18480 -0.04613 -0.01514 Cosine: 0.982 > 0.710 Length: 0.875 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02039711 RMS(Int)= 0.00038998 Iteration 2 RMS(Cart)= 0.00043024 RMS(Int)= 0.00007029 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73622 -0.00017 0.00105 -0.00113 -0.00008 3.73614 R2 3.71718 -0.00007 0.00030 -0.00028 0.00003 3.71721 R3 2.56056 0.00694 0.01311 0.00779 0.02090 2.58145 R4 1.84156 -0.00268 0.00572 -0.00569 0.00003 1.84159 R5 2.27981 -0.00090 -0.00401 -0.00123 -0.00524 2.27457 R6 2.79190 -0.00156 -0.00349 -0.00595 -0.00944 2.78247 R7 1.92541 -0.00034 -0.00026 -0.00087 -0.00112 1.92428 R8 1.92842 -0.00033 -0.00027 -0.00090 -0.00117 1.92725 R9 2.89592 0.00058 0.00022 0.00332 0.00355 2.89947 R10 2.91554 0.00004 0.00755 -0.00111 0.00644 2.92198 R11 2.08113 -0.00026 -0.00012 -0.00116 -0.00129 2.07984 R12 2.88673 0.00008 -0.00169 0.00074 -0.00095 2.88578 R13 2.06904 -0.00004 0.00005 -0.00021 -0.00017 2.06887 R14 2.06210 -0.00001 -0.00009 -0.00000 -0.00009 2.06201 R15 2.06920 0.00002 0.00006 0.00003 0.00009 2.06929 R16 2.07347 0.00001 0.00029 -0.00002 0.00028 2.07374 R17 2.06316 -0.00003 -0.00008 -0.00014 -0.00022 2.06294 R18 2.06308 -0.00004 -0.00007 -0.00017 -0.00023 2.06284 R19 2.06356 -0.00002 0.00004 -0.00006 -0.00002 2.06354 A1 1.70210 -0.00045 -0.00022 -0.00188 -0.00210 1.70000 A2 1.92233 0.00085 -0.01092 0.00797 -0.00295 1.91938 A3 1.95900 -0.00022 0.00284 -0.00148 0.00130 1.96030 A4 1.90891 0.00049 0.00271 0.00481 0.00746 1.91637 A5 1.85979 0.00003 0.00121 0.00299 0.00409 1.86388 A6 1.91782 0.00037 0.00099 0.00312 0.00411 1.92193 A7 1.97061 -0.00048 0.00084 -0.00440 -0.00356 1.96705 A8 1.86050 0.00024 0.00118 0.00461 0.00576 1.86626 A9 1.92974 0.00014 -0.00449 0.00117 -0.00331 1.92643 A10 1.90252 -0.00028 0.00183 -0.00235 -0.00056 1.90197 A11 1.87996 0.00001 -0.00004 -0.00217 -0.00221 1.87775 A12 1.91018 0.00018 0.00273 0.00104 0.00377 1.91395 A13 1.88456 -0.00016 -0.00163 -0.00063 -0.00226 1.88230 A14 1.89135 -0.00005 -0.00095 -0.00121 -0.00216 1.88920 A15 1.93720 0.00014 -0.00051 0.00181 0.00130 1.93850 A16 1.93584 -0.00020 -0.00075 -0.00209 -0.00283 1.93302 A17 1.90341 0.00008 0.00106 0.00104 0.00210 1.90551 A18 1.96163 0.00048 -0.00262 0.00324 0.00064 1.96227 A19 1.90001 -0.00010 0.00065 -0.00112 -0.00044 1.89958 A20 1.90187 -0.00034 -0.00081 -0.00249 -0.00329 1.89858 A21 1.92909 -0.00029 0.00336 -0.00328 0.00006 1.92915 A22 1.92177 0.00003 0.00064 0.00096 0.00158 1.92334 A23 1.84561 0.00019 -0.00117 0.00262 0.00142 1.84703 A24 1.92296 0.00002 -0.00043 0.00019 -0.00024 1.92272 A25 1.92547 0.00004 0.00017 0.00033 0.00049 1.92596 A26 1.86224 -0.00011 -0.00112 -0.00051 -0.00163 1.86061 A27 1.93295 -0.00002 0.00094 -0.00024 0.00070 1.93365 A28 1.90971 0.00004 0.00023 0.00015 0.00037 1.91008 A29 1.90911 0.00003 0.00015 0.00008 0.00023 1.90934 A30 2.09095 -0.00009 0.00413 -0.00138 0.00238 2.09333 A31 2.01771 -0.00059 -0.00667 -0.00240 -0.00944 2.00827 A32 2.17441 0.00067 0.00261 0.00309 0.00533 2.17974 D1 3.05919 -0.00011 -0.00334 0.00176 -0.00158 3.05761 D2 -1.11336 0.00007 -0.00333 0.00419 0.00085 -1.11251 D3 0.94608 0.00005 -0.00349 0.00442 0.00093 0.94701 D4 -1.05485 -0.00000 -0.00116 0.00389 0.00273 -1.05213 D5 1.08471 0.00002 -0.00015 0.00393 0.00378 1.08849 D6 -3.12635 0.00001 -0.00054 0.00390 0.00337 -3.12298 D7 3.10683 -0.00000 -0.00728 0.01240 0.00506 3.11188 D8 -0.04975 -0.00080 -0.00541 -0.03666 -0.04201 -0.09175 D9 -3.05398 0.00022 0.00853 0.01379 0.02234 -3.03165 D10 1.06599 0.00011 0.01301 0.01309 0.02613 1.09212 D11 -0.99482 0.00021 0.01187 0.01527 0.02718 -0.96764 D12 1.16892 -0.00000 0.00370 0.00785 0.01151 1.18043 D13 -0.99429 -0.00011 0.00818 0.00715 0.01531 -0.97899 D14 -3.05510 -0.00001 0.00704 0.00933 0.01635 -3.03875 D15 1.07279 0.00028 0.00108 0.00659 0.00768 1.08047 D16 -3.06729 0.00016 0.00408 0.00379 0.00788 -3.05942 D17 -1.06231 0.00016 0.00261 0.00496 0.00757 -1.05474 D18 -3.02358 0.00003 -0.00033 0.00402 0.00370 -3.01988 D19 -0.88048 -0.00009 0.00267 0.00122 0.00390 -0.87658 D20 1.12450 -0.00009 0.00121 0.00239 0.00359 1.12809 D21 -0.96014 -0.00005 -0.00191 0.00063 -0.00129 -0.96143 D22 1.18296 -0.00017 0.00109 -0.00217 -0.00109 1.18187 D23 -3.09525 -0.00017 -0.00038 -0.00100 -0.00139 -3.09664 D24 -1.10230 0.00010 -0.01302 -0.00988 -0.02290 -1.12520 D25 2.02350 -0.00075 -0.01100 -0.06163 -0.07266 1.95084 D26 3.02425 -0.00013 -0.01158 -0.01163 -0.02318 3.00107 D27 -0.13314 -0.00098 -0.00956 -0.06338 -0.07294 -0.20608 D28 0.94709 0.00012 -0.01117 -0.00814 -0.01929 0.92780 D29 -2.21029 -0.00073 -0.00915 -0.05989 -0.06905 -2.27934 D30 -3.11673 0.00006 0.00554 0.00289 0.00842 -3.10831 D31 1.03980 0.00006 0.00404 0.00443 0.00849 1.04829 D32 -0.99293 -0.00002 0.00318 0.00260 0.00577 -0.98716 D33 1.08808 0.00005 0.00613 0.00189 0.00801 1.09609 D34 -1.03857 0.00005 0.00464 0.00342 0.00808 -1.03049 D35 -3.07130 -0.00003 0.00377 0.00160 0.00535 -3.06594 D36 -1.03080 -0.00001 0.00564 0.00076 0.00639 -1.02441 D37 3.12574 -0.00001 0.00415 0.00230 0.00646 3.13220 D38 1.09301 -0.00009 0.00329 0.00047 0.00374 1.09674 Item Value Threshold Converged? Maximum Force 0.006938 0.002500 NO RMS Force 0.000858 0.001667 YES Maximum Displacement 0.112935 0.010000 NO RMS Displacement 0.020441 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 6.636962 0.000000 3 O 5.461246 2.226223 0.000000 4 N 4.787266 3.030036 3.416402 0.000000 5 C 4.297865 2.459001 2.443115 1.472418 0.000000 6 C 1.977078 4.984338 4.334083 2.991391 2.544436 7 C 2.876195 3.767730 2.816150 2.465022 1.534333 8 C 1.967064 7.946266 7.138294 5.670720 5.499473 9 C 5.392340 1.366046 1.203651 2.513237 1.546247 10 H 6.680986 0.974525 3.020748 2.746443 2.405617 11 H 5.752000 2.804201 3.826570 1.018285 2.084135 12 H 4.954254 3.305238 3.323029 1.019857 2.055592 13 H 4.598713 2.667309 3.164584 2.079204 1.100606 14 H 2.536576 5.130375 4.781579 3.422132 2.830369 15 H 2.539719 5.217032 4.804823 2.658266 2.791872 16 H 3.041375 3.932332 2.687362 3.402145 2.153659 17 H 3.004140 4.092739 2.754119 2.702771 2.154663 18 H 2.557631 7.954356 7.293333 5.383469 5.501136 19 H 2.560147 7.976477 7.371786 5.846878 5.582662 20 H 2.507875 8.902908 7.930256 6.674248 6.469424 6 7 8 9 10 6 C 0.000000 7 C 1.527087 0.000000 8 C 2.963158 4.358321 0.000000 9 C 3.899531 2.529261 6.843126 0.000000 10 H 4.869935 3.889681 7.783120 1.930078 0.000000 11 H 3.885572 3.370167 6.526431 2.777707 2.288969 12 H 3.416003 2.728788 5.965876 2.694251 3.254960 13 H 2.742067 2.159553 5.578553 2.151892 2.322222 14 H 1.094801 2.175447 3.110802 4.204730 4.886563 15 H 1.091169 2.168769 3.022115 4.251505 4.995185 16 H 2.168887 1.095024 4.707428 2.672033 4.188918 17 H 2.166448 1.097377 4.624861 2.788498 4.367524 18 H 3.106797 4.521210 1.091661 6.913926 7.731036 19 H 3.130054 4.588169 1.091610 6.967004 7.727586 20 H 3.932171 5.223026 1.091980 7.744341 8.793891 11 12 13 14 15 11 H 0.000000 12 H 1.636177 0.000000 13 H 2.370923 2.934614 0.000000 14 H 4.141010 4.081348 2.580235 0.000000 15 H 3.524238 3.026358 3.068461 1.781599 0.000000 16 H 4.204091 3.683026 2.526412 2.515779 3.076562 17 H 3.666964 2.539977 3.060298 3.080682 2.529556 18 H 6.197745 5.621570 5.646114 3.391535 2.768717 19 H 6.613445 6.310596 5.444813 2.883158 3.295078 20 H 7.559811 6.893865 6.593434 4.117933 4.038183 16 17 18 19 20 16 H 0.000000 17 H 1.748937 0.000000 18 H 5.094695 4.692097 0.000000 19 H 4.849740 5.083303 1.797018 0.000000 20 H 5.470767 5.378432 1.782587 1.782076 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 -2.304050 -0.500141 0.074715 2 8 0 4.283044 0.116531 -0.453642 3 8 0 3.046292 -1.569456 0.310530 4 7 0 1.933120 1.635899 0.708465 5 6 0 1.864846 0.500471 -0.226498 6 6 0 -0.678098 0.565889 -0.284026 7 6 0 0.562543 -0.282018 -0.012261 8 6 0 -3.617439 0.934828 -0.217205 9 6 0 3.084805 -0.442446 -0.110352 10 1 0 4.143429 1.016824 -0.799589 11 1 0 2.734015 2.238172 0.527528 12 1 0 2.033067 1.291668 1.663255 13 1 0 1.865941 0.921999 -1.243181 14 1 0 -0.712640 0.889066 -1.329471 15 1 0 -0.695664 1.444063 0.363393 16 1 0 0.571666 -1.167033 -0.657043 17 1 0 0.543860 -0.661853 1.017114 18 1 0 -3.444488 1.751958 0.485724 19 1 0 -3.566251 1.292486 -1.247289 20 1 0 -4.601685 0.499208 -0.033048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1628298 0.3764161 0.3479792 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7992454002 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.72635104 A.U. after 12 cycles Convg = 0.6779D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002810907 RMS 0.000484225 Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.12D-01 RLast= 1.51D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00230 0.00230 0.00235 0.00573 Eigenvalues --- 0.00831 0.03013 0.03456 0.03690 0.04112 Eigenvalues --- 0.04548 0.04713 0.04920 0.05449 0.05529 Eigenvalues --- 0.06636 0.08287 0.09761 0.10247 0.11155 Eigenvalues --- 0.12185 0.13617 0.14919 0.15120 0.15655 Eigenvalues --- 0.16000 0.16000 0.16002 0.16019 0.16135 Eigenvalues --- 0.17579 0.18840 0.21865 0.22385 0.24378 Eigenvalues --- 0.25113 0.27402 0.27690 0.30345 0.34347 Eigenvalues --- 0.34394 0.34485 0.34534 0.34564 0.34634 Eigenvalues --- 0.34698 0.34740 0.35244 0.37800 0.43875 Eigenvalues --- 0.43933 0.63619 0.79341 1.002851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.83746 0.52994 -0.34916 -0.03162 0.01338 Cosine: 0.894 > 0.670 Length: 0.799 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02322738 RMS(Int)= 0.00036736 Iteration 2 RMS(Cart)= 0.00056035 RMS(Int)= 0.00002134 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002134 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73614 -0.00007 0.00176 -0.00206 -0.00030 3.73584 R2 3.71721 -0.00003 0.00106 -0.00119 -0.00013 3.71708 R3 2.58145 -0.00009 0.00610 0.00458 0.01068 2.59213 R4 1.84159 -0.00281 0.00093 -0.00305 -0.00212 1.83946 R5 2.27457 0.00156 -0.00320 0.00179 -0.00141 2.27316 R6 2.78247 -0.00040 -0.00428 -0.00118 -0.00545 2.77702 R7 1.92428 -0.00021 0.00013 -0.00099 -0.00087 1.92341 R8 1.92725 -0.00011 -0.00006 -0.00068 -0.00074 1.92651 R9 2.89947 -0.00015 0.00205 -0.00081 0.00124 2.90071 R10 2.92198 -0.00121 0.00271 -0.00146 0.00125 2.92324 R11 2.07984 0.00011 -0.00069 0.00033 -0.00036 2.07949 R12 2.88578 0.00014 -0.00045 0.00018 -0.00027 2.88551 R13 2.06887 -0.00003 -0.00015 -0.00001 -0.00015 2.06872 R14 2.06201 0.00007 0.00004 0.00009 0.00013 2.06214 R15 2.06929 0.00013 -0.00000 0.00034 0.00034 2.06963 R16 2.07374 -0.00015 0.00009 -0.00026 -0.00017 2.07358 R17 2.06294 0.00003 -0.00016 0.00012 -0.00005 2.06289 R18 2.06284 0.00003 -0.00017 0.00013 -0.00004 2.06280 R19 2.06354 -0.00000 0.00002 -0.00003 -0.00001 2.06353 A1 1.70000 -0.00015 0.00096 -0.00240 -0.00144 1.69855 A2 1.91938 0.00040 -0.00385 0.00407 0.00023 1.91961 A3 1.96030 -0.00032 0.00056 -0.00123 -0.00069 1.95961 A4 1.91637 -0.00013 0.00175 0.00103 0.00276 1.91913 A5 1.86388 0.00013 0.00167 0.00017 0.00181 1.86569 A6 1.92193 0.00034 0.00057 0.00149 0.00200 1.92393 A7 1.96705 -0.00092 -0.00161 -0.00460 -0.00620 1.96085 A8 1.86626 0.00012 0.00165 0.00148 0.00312 1.86937 A9 1.92643 0.00043 -0.00180 0.00097 -0.00084 1.92559 A10 1.90197 -0.00036 0.00177 -0.00275 -0.00100 1.90096 A11 1.87775 0.00038 -0.00030 0.00346 0.00319 1.88094 A12 1.91395 -0.00029 0.00305 -0.00198 0.00108 1.91503 A13 1.88230 0.00013 -0.00090 0.00030 -0.00060 1.88170 A14 1.88920 0.00009 -0.00089 0.00002 -0.00086 1.88833 A15 1.93850 0.00007 -0.00131 0.00210 0.00080 1.93930 A16 1.93302 0.00008 -0.00088 -0.00027 -0.00115 1.93187 A17 1.90551 -0.00008 0.00091 -0.00021 0.00070 1.90621 A18 1.96227 0.00016 0.00017 0.00018 0.00034 1.96261 A19 1.89958 0.00000 0.00068 -0.00080 -0.00014 1.89944 A20 1.89858 -0.00006 -0.00106 -0.00058 -0.00165 1.89694 A21 1.92915 -0.00016 0.00222 -0.00287 -0.00065 1.92851 A22 1.92334 -0.00004 -0.00157 0.00221 0.00064 1.92399 A23 1.84703 0.00010 -0.00048 0.00196 0.00150 1.84853 A24 1.92272 0.00002 -0.00041 0.00028 -0.00013 1.92259 A25 1.92596 -0.00001 0.00023 -0.00004 0.00019 1.92615 A26 1.86061 0.00012 -0.00002 -0.00026 -0.00028 1.86033 A27 1.93365 -0.00007 0.00044 -0.00044 -0.00000 1.93364 A28 1.91008 -0.00004 -0.00011 0.00021 0.00010 1.91018 A29 1.90934 -0.00002 -0.00014 0.00026 0.00012 1.90946 A30 2.09333 -0.00122 0.00419 -0.00491 -0.00064 2.09269 A31 2.00827 0.00095 -0.00449 0.00222 -0.00217 2.00610 A32 2.17974 0.00033 0.00070 0.00272 0.00351 2.18325 D1 3.05761 0.00001 -0.00047 0.00244 0.00198 3.05959 D2 -1.11251 0.00000 -0.00079 0.00401 0.00322 -1.10930 D3 0.94701 0.00002 -0.00069 0.00395 0.00326 0.95027 D4 -1.05213 0.00004 -0.00256 0.00302 0.00046 -1.05166 D5 1.08849 -0.00004 -0.00214 0.00263 0.00050 1.08898 D6 -3.12298 0.00000 -0.00219 0.00277 0.00058 -3.12240 D7 3.11188 -0.00101 -0.01098 -0.01473 -0.02568 3.08620 D8 -0.09175 -0.00006 0.00187 -0.01419 -0.01235 -0.10410 D9 -3.03165 0.00002 0.00704 0.00091 0.00794 -3.02370 D10 1.09212 -0.00013 0.01014 0.00185 0.01200 1.10412 D11 -0.96764 -0.00015 0.01034 -0.00071 0.00965 -0.95799 D12 1.18043 0.00015 0.00351 0.00079 0.00428 1.18471 D13 -0.97899 -0.00001 0.00661 0.00173 0.00834 -0.97065 D14 -3.03875 -0.00003 0.00681 -0.00083 0.00598 -3.03277 D15 1.08047 0.00027 -0.00593 0.00607 0.00015 1.08062 D16 -3.05942 0.00018 -0.00252 0.00196 -0.00055 -3.05996 D17 -1.05474 0.00026 -0.00329 0.00355 0.00027 -1.05448 D18 -3.01988 -0.00036 -0.00888 0.00192 -0.00696 -3.02684 D19 -0.87658 -0.00045 -0.00547 -0.00219 -0.00766 -0.88424 D20 1.12809 -0.00037 -0.00624 -0.00060 -0.00685 1.12125 D21 -0.96143 0.00014 -0.00922 0.00505 -0.00418 -0.96561 D22 1.18187 0.00005 -0.00580 0.00094 -0.00487 1.17700 D23 -3.09664 0.00013 -0.00658 0.00252 -0.00406 -3.10070 D24 -1.12520 -0.00083 -0.01314 -0.04259 -0.05570 -1.18090 D25 1.95084 0.00011 0.00053 -0.04232 -0.04176 1.90908 D26 3.00107 -0.00093 -0.01127 -0.04192 -0.05321 2.94785 D27 -0.20608 0.00000 0.00240 -0.04165 -0.03927 -0.24535 D28 0.92780 -0.00097 -0.01220 -0.04122 -0.05343 0.87437 D29 -2.27934 -0.00003 0.00147 -0.04095 -0.03949 -2.31883 D30 -3.10831 0.00001 0.00735 -0.00295 0.00441 -3.10391 D31 1.04829 0.00001 0.00480 0.00002 0.00482 1.05311 D32 -0.98716 0.00001 0.00497 -0.00200 0.00298 -0.98418 D33 1.09609 -0.00001 0.00732 -0.00337 0.00396 1.10005 D34 -1.03049 -0.00001 0.00477 -0.00040 0.00437 -1.02612 D35 -3.06594 -0.00000 0.00495 -0.00242 0.00254 -3.06341 D36 -1.02441 -0.00001 0.00766 -0.00435 0.00331 -1.02110 D37 3.13220 -0.00001 0.00511 -0.00138 0.00372 3.13591 D38 1.09674 -0.00000 0.00528 -0.00340 0.00189 1.09863 Item Value Threshold Converged? Maximum Force 0.002811 0.002500 NO RMS Force 0.000484 0.001667 YES Maximum Displacement 0.152592 0.010000 NO RMS Displacement 0.023230 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 6.636808 0.000000 3 O 5.471728 2.230176 0.000000 4 N 4.787369 3.051821 3.395342 0.000000 5 C 4.299064 2.462523 2.445271 1.469533 0.000000 6 C 1.976920 4.983933 4.341806 2.992999 2.545155 7 C 2.877014 3.768347 2.823862 2.464943 1.534991 8 C 1.966994 7.943585 7.145260 5.669845 5.497820 9 C 5.393827 1.371696 1.202903 2.506229 1.546910 10 H 6.673544 0.973403 3.022879 2.796653 2.409547 11 H 5.749737 2.831287 3.808011 1.017827 2.080755 12 H 4.958302 3.336336 3.289099 1.019466 2.054647 13 H 4.601247 2.651477 3.177572 2.078897 1.100418 14 H 2.535894 5.122809 4.799692 3.426127 2.833476 15 H 2.538927 5.223634 4.800567 2.658685 2.790093 16 H 3.044646 3.920505 2.713795 3.401320 2.154263 17 H 3.004269 4.103480 2.744308 2.702121 2.153954 18 H 2.557447 7.956048 7.292502 5.381254 5.497636 19 H 2.560213 7.967614 7.383438 5.847118 5.581098 20 H 2.507580 8.900911 7.938471 6.673061 6.468311 6 7 8 9 10 6 C 0.000000 7 C 1.526946 0.000000 8 C 2.961110 4.357190 0.000000 9 C 3.900569 2.529604 6.842330 0.000000 10 H 4.864393 3.885283 7.774404 1.934364 0.000000 11 H 3.883797 3.368953 6.521311 2.773545 2.356628 12 H 3.421466 2.732767 5.969645 2.684034 3.319733 13 H 2.743800 2.159247 5.577968 2.154739 2.288691 14 H 1.094720 2.175832 3.106074 4.210081 4.865023 15 H 1.091239 2.167873 3.020733 4.248843 5.006956 16 H 2.168428 1.095201 4.707229 2.675297 4.160786 17 H 2.166725 1.097290 4.625162 2.783813 4.382313 18 H 3.104077 4.519616 1.091636 6.910586 7.733192 19 H 3.128160 4.586211 1.091587 6.967078 7.707673 20 H 3.930322 5.222465 1.091975 7.744162 8.785165 11 12 13 14 15 11 H 0.000000 12 H 1.636591 0.000000 13 H 2.366884 2.934764 0.000000 14 H 4.140604 4.087937 2.584894 0.000000 15 H 3.520959 3.030885 3.068512 1.782036 0.000000 16 H 4.201915 3.686355 2.524112 2.514264 3.075775 17 H 3.667005 2.544020 3.059214 3.081091 2.529697 18 H 6.190932 5.624592 5.643384 3.385762 2.766261 19 H 6.608764 6.314978 5.444332 2.878183 3.295040 20 H 7.554702 6.897255 6.593495 4.113742 4.036383 16 17 18 19 20 16 H 0.000000 17 H 1.749996 0.000000 18 H 5.094101 4.692980 0.000000 19 H 4.847223 5.082724 1.796977 0.000000 20 H 5.471956 5.378934 1.782624 1.782129 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 -2.305100 -0.502219 0.068083 2 8 0 4.279032 0.111482 -0.497423 3 8 0 3.057487 -1.554204 0.343411 4 7 0 1.931767 1.625410 0.732202 5 6 0 1.864475 0.505453 -0.216848 6 6 0 -0.679171 0.567510 -0.278684 7 6 0 0.562227 -0.282206 -0.017001 8 6 0 -3.616382 0.936962 -0.211846 9 6 0 3.085655 -0.437116 -0.101894 10 1 0 4.129164 0.994519 -0.878602 11 1 0 2.728493 2.233641 0.555410 12 1 0 2.034926 1.270641 1.682364 13 1 0 1.868116 0.937946 -1.228705 14 1 0 -0.714929 0.903195 -1.320053 15 1 0 -0.696762 1.437406 0.379930 16 1 0 0.573766 -1.157236 -0.675525 17 1 0 0.543408 -0.676433 1.006852 18 1 0 -3.443043 1.747241 0.498838 19 1 0 -3.563874 1.304187 -1.238467 20 1 0 -4.601208 0.500635 -0.032554 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1556731 0.3758209 0.3480815 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.5731547042 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.72647946 A.U. after 12 cycles Convg = 0.4841D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003609097 RMS 0.000580831 Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 1.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00213 0.00230 0.00230 0.00231 0.00313 Eigenvalues --- 0.00798 0.03373 0.03493 0.04072 0.04274 Eigenvalues --- 0.04716 0.04905 0.04953 0.05441 0.05529 Eigenvalues --- 0.06675 0.08295 0.09761 0.10249 0.11161 Eigenvalues --- 0.12196 0.13639 0.14917 0.15117 0.15571 Eigenvalues --- 0.15994 0.16000 0.16005 0.16007 0.16210 Eigenvalues --- 0.17299 0.18841 0.21867 0.22418 0.25040 Eigenvalues --- 0.25211 0.27448 0.27656 0.29927 0.34363 Eigenvalues --- 0.34396 0.34517 0.34536 0.34562 0.34634 Eigenvalues --- 0.34703 0.34747 0.36855 0.39323 0.43930 Eigenvalues --- 0.44020 0.76623 0.85512 1.002071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.57207 -0.30152 -0.21940 -0.06711 0.00794 DIIS coeff's: 0.00801 Cosine: 0.983 > 0.620 Length: 0.919 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04727866 RMS(Int)= 0.00160982 Iteration 2 RMS(Cart)= 0.00224157 RMS(Int)= 0.00001915 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00001901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001901 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73584 0.00001 0.00006 0.00028 0.00035 3.73618 R2 3.71708 -0.00000 0.00020 -0.00000 0.00020 3.71727 R3 2.59213 -0.00361 0.01098 0.00322 0.01420 2.60633 R4 1.83946 -0.00177 -0.00260 -0.00192 -0.00452 1.83495 R5 2.27316 0.00187 -0.00228 0.00106 -0.00121 2.27194 R6 2.77702 0.00094 -0.00653 0.00019 -0.00634 2.77067 R7 1.92341 0.00007 -0.00074 -0.00015 -0.00089 1.92253 R8 1.92651 0.00007 -0.00074 -0.00016 -0.00090 1.92561 R9 2.90071 -0.00032 0.00249 -0.00079 0.00170 2.90242 R10 2.92324 -0.00192 0.00136 -0.00379 -0.00243 2.92081 R11 2.07949 0.00010 -0.00081 0.00016 -0.00065 2.07884 R12 2.88551 0.00015 -0.00009 0.00001 -0.00007 2.88543 R13 2.06872 0.00001 -0.00021 -0.00005 -0.00026 2.06846 R14 2.06214 0.00004 0.00010 0.00022 0.00031 2.06246 R15 2.06963 0.00013 0.00020 0.00061 0.00082 2.07045 R16 2.07358 -0.00017 -0.00006 -0.00055 -0.00062 2.07296 R17 2.06289 0.00004 -0.00013 0.00010 -0.00003 2.06286 R18 2.06280 0.00005 -0.00014 0.00013 -0.00001 2.06279 R19 2.06353 0.00000 -0.00002 0.00001 -0.00000 2.06353 A1 1.69855 0.00010 -0.00113 -0.00014 -0.00127 1.69729 A2 1.91961 -0.00007 0.00162 -0.00133 0.00028 1.91989 A3 1.95961 -0.00052 -0.00065 -0.00453 -0.00518 1.95444 A4 1.91913 -0.00033 0.00377 -0.00209 0.00169 1.92082 A5 1.86569 0.00019 0.00255 -0.00095 0.00160 1.86729 A6 1.92393 0.00023 0.00235 0.00143 0.00372 1.92765 A7 1.96085 -0.00066 -0.00553 -0.00707 -0.01258 1.94827 A8 1.86937 0.00000 0.00387 -0.00005 0.00384 1.87321 A9 1.92559 0.00040 -0.00077 0.00085 0.00007 1.92566 A10 1.90096 -0.00019 -0.00073 0.00007 -0.00069 1.90027 A11 1.88094 0.00021 0.00103 0.00500 0.00606 1.88700 A12 1.91503 -0.00042 0.00202 -0.00092 0.00110 1.91613 A13 1.88170 0.00020 -0.00085 0.00056 -0.00029 1.88142 A14 1.88833 0.00015 -0.00120 0.00058 -0.00062 1.88771 A15 1.93930 0.00003 0.00059 -0.00022 0.00037 1.93967 A16 1.93187 0.00018 -0.00165 0.00057 -0.00108 1.93079 A17 1.90621 -0.00013 0.00106 -0.00054 0.00052 1.90674 A18 1.96261 0.00000 0.00130 -0.00070 0.00059 1.96320 A19 1.89944 0.00004 -0.00018 0.00053 0.00034 1.89978 A20 1.89694 0.00008 -0.00213 0.00025 -0.00188 1.89505 A21 1.92851 -0.00008 -0.00066 -0.00034 -0.00099 1.92751 A22 1.92399 -0.00005 0.00011 -0.00024 -0.00012 1.92387 A23 1.84853 0.00001 0.00154 0.00059 0.00214 1.85067 A24 1.92259 0.00001 -0.00016 -0.00020 -0.00036 1.92223 A25 1.92615 -0.00004 0.00030 -0.00018 0.00012 1.92627 A26 1.86033 0.00019 -0.00034 0.00104 0.00070 1.86104 A27 1.93364 -0.00006 0.00007 -0.00040 -0.00033 1.93331 A28 1.91018 -0.00006 0.00006 -0.00017 -0.00010 1.91007 A29 1.90946 -0.00004 0.00005 -0.00004 0.00001 1.90946 A30 2.09269 -0.00105 0.00079 -0.00162 -0.00091 2.09178 A31 2.00610 0.00103 -0.00384 0.00070 -0.00322 2.00287 A32 2.18325 0.00001 0.00301 0.00043 0.00336 2.18661 D1 3.05959 0.00005 0.00168 0.00352 0.00519 3.06478 D2 -1.10930 -0.00003 0.00307 0.00305 0.00611 -1.10318 D3 0.95027 -0.00000 0.00322 0.00302 0.00624 0.95651 D4 -1.05166 0.00004 0.00060 -0.00299 -0.00240 -1.05406 D5 1.08898 -0.00005 0.00078 -0.00375 -0.00297 1.08601 D6 -3.12240 -0.00001 0.00080 -0.00329 -0.00249 -3.12489 D7 3.08620 -0.00020 -0.01457 -0.01255 -0.02715 3.05905 D8 -0.10410 -0.00036 -0.01836 -0.02312 -0.04146 -0.14556 D9 -3.02370 -0.00017 0.01155 -0.01628 -0.00475 -3.02845 D10 1.10412 -0.00039 0.01477 -0.01339 0.00137 1.10549 D11 -0.95799 -0.00027 0.01417 -0.01545 -0.00126 -0.95925 D12 1.18471 0.00015 0.00622 -0.01079 -0.00457 1.18014 D13 -0.97065 -0.00007 0.00945 -0.00789 0.00155 -0.96910 D14 -3.03277 0.00005 0.00885 -0.00995 -0.00108 -3.03385 D15 1.08062 0.00013 -0.00012 -0.01232 -0.01243 1.06818 D16 -3.05996 0.00007 -0.00023 -0.01284 -0.01306 -3.07302 D17 -1.05448 0.00015 0.00037 -0.01173 -0.01135 -1.06582 D18 -3.02684 -0.00026 -0.00607 -0.01975 -0.02583 -3.05267 D19 -0.88424 -0.00033 -0.00618 -0.02027 -0.02645 -0.91069 D20 1.12125 -0.00025 -0.00558 -0.01915 -0.02474 1.09650 D21 -0.96561 0.00012 -0.00571 -0.01312 -0.01883 -0.98443 D22 1.17700 0.00005 -0.00582 -0.01364 -0.01945 1.15755 D23 -3.10070 0.00013 -0.00522 -0.01253 -0.01774 -3.11844 D24 -1.18090 -0.00019 -0.03980 -0.05479 -0.09455 -1.27545 D25 1.90908 -0.00039 -0.04388 -0.06605 -0.10990 1.79918 D26 2.94785 -0.00031 -0.03826 -0.05221 -0.09048 2.85737 D27 -0.24535 -0.00051 -0.04234 -0.06347 -0.10584 -0.35119 D28 0.87437 -0.00043 -0.03756 -0.05577 -0.09333 0.78103 D29 -2.31883 -0.00063 -0.04164 -0.06703 -0.10869 -2.42753 D30 -3.10391 -0.00004 0.00613 -0.00117 0.00496 -3.09895 D31 1.05311 -0.00004 0.00596 -0.00113 0.00483 1.05794 D32 -0.98418 0.00003 0.00436 -0.00150 0.00287 -0.98131 D33 1.10005 -0.00004 0.00552 -0.00114 0.00438 1.10443 D34 -1.02612 -0.00004 0.00535 -0.00109 0.00425 -1.02187 D35 -3.06341 0.00002 0.00375 -0.00146 0.00229 -3.06111 D36 -1.02110 -0.00001 0.00490 -0.00068 0.00421 -1.01689 D37 3.13591 -0.00001 0.00473 -0.00064 0.00408 3.13999 D38 1.09863 0.00005 0.00313 -0.00101 0.00212 1.10075 Item Value Threshold Converged? Maximum Force 0.003609 0.002500 NO RMS Force 0.000581 0.001667 YES Maximum Displacement 0.285571 0.010000 NO RMS Displacement 0.047271 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 6.630991 0.000000 3 O 5.495032 2.235691 0.000000 4 N 4.785903 3.086613 3.340288 0.000000 5 C 4.300985 2.465066 2.445633 1.466176 0.000000 6 C 1.977103 4.980061 4.357714 2.989605 2.546375 7 C 2.878225 3.763572 2.841946 2.466155 1.535892 8 C 1.967097 7.937796 7.160491 5.665172 5.497474 9 C 5.395453 1.379210 1.202261 2.491810 1.545625 10 H 6.651101 0.971013 3.025106 2.889981 2.414792 11 H 5.749460 2.865579 3.743469 1.017358 2.073961 12 H 4.950552 3.392181 3.203975 1.018991 2.052480 13 H 4.608807 2.622851 3.205420 2.078594 1.100074 14 H 2.535736 5.110015 4.843476 3.420900 2.836901 15 H 2.538703 5.230889 4.782068 2.652885 2.788526 16 H 3.048071 3.898302 2.789003 3.402134 2.155624 17 H 3.004071 4.111035 2.714758 2.708262 2.153108 18 H 2.557246 7.960099 7.287346 5.377547 5.497721 19 H 2.560401 7.951631 7.411873 5.838296 5.578049 20 H 2.508250 8.895445 7.956825 6.670000 6.469000 6 7 8 9 10 6 C 0.000000 7 C 1.526906 0.000000 8 C 2.959677 4.356866 0.000000 9 C 3.901696 2.529348 6.841873 0.000000 10 H 4.850195 3.868439 7.757197 1.939392 0.000000 11 H 3.882496 3.367520 6.520118 2.752856 2.479312 12 H 3.411850 2.733266 5.957072 2.667071 3.443019 13 H 2.752809 2.159273 5.585926 2.157911 2.228029 14 H 1.094583 2.175957 3.100534 4.221220 4.823184 15 H 1.091405 2.167183 3.021882 4.240548 5.028164 16 H 2.168001 1.095635 4.706398 2.687481 4.098947 17 H 2.166358 1.096963 4.626597 2.770086 4.397253 18 H 3.103380 4.520828 1.091621 6.906521 7.741590 19 H 3.124852 4.582528 1.091583 6.968058 7.669408 20 H 3.929515 5.223356 1.091973 7.744806 8.766107 11 12 13 14 15 11 H 0.000000 12 H 1.636804 0.000000 13 H 2.363070 2.934499 0.000000 14 H 4.138010 4.078144 2.596882 0.000000 15 H 3.520080 3.014159 3.079215 1.782391 0.000000 16 H 4.198170 3.690938 2.517007 2.512319 3.075226 17 H 3.669357 2.549841 3.058143 3.080712 2.529351 18 H 6.191802 5.611220 5.653406 3.380522 2.767900 19 H 6.603591 6.299194 5.449619 2.870289 3.295413 20 H 7.554625 6.886829 6.601352 4.108620 4.037759 16 17 18 19 20 16 H 0.000000 17 H 1.751497 0.000000 18 H 5.094915 4.696871 0.000000 19 H 4.841621 5.080855 1.796756 0.000000 20 H 5.472813 5.381817 1.782545 1.782129 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 -2.306394 -0.506851 0.051432 2 8 0 4.267173 0.099790 -0.573271 3 8 0 3.082917 -1.512363 0.425136 4 7 0 1.928943 1.603460 0.767937 5 6 0 1.864285 0.511270 -0.208082 6 6 0 -0.680715 0.573117 -0.264443 7 6 0 0.561874 -0.284638 -0.037129 8 6 0 -3.616267 0.941638 -0.184329 9 6 0 3.086524 -0.427901 -0.093862 10 1 0 4.095047 0.940951 -1.026797 11 1 0 2.730008 2.209933 0.608239 12 1 0 2.024643 1.225547 1.709408 13 1 0 1.874681 0.965957 -1.209738 14 1 0 -0.720777 0.945020 -1.293129 15 1 0 -0.695201 1.419190 0.424842 16 1 0 0.572491 -1.133784 -0.729410 17 1 0 0.545709 -0.716018 0.971324 18 1 0 -3.442806 1.728666 0.551969 19 1 0 -3.561964 1.341592 -1.198548 20 1 0 -4.601981 0.501344 -0.020273 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1517761 0.3747232 0.3485063 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.3526812861 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.72667056 A.U. after 12 cycles Convg = 0.7971D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007990042 RMS 0.000991971 Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 2.60D-01 DXMaxT set to 7.81D-01 Eigenvalues --- 0.00135 0.00230 0.00230 0.00232 0.00245 Eigenvalues --- 0.00814 0.03436 0.03536 0.04078 0.04389 Eigenvalues --- 0.04728 0.04909 0.05143 0.05418 0.05527 Eigenvalues --- 0.06708 0.08289 0.09761 0.10244 0.11167 Eigenvalues --- 0.12188 0.13637 0.14911 0.15112 0.15442 Eigenvalues --- 0.15996 0.16000 0.16004 0.16075 0.16216 Eigenvalues --- 0.17251 0.18704 0.21908 0.22425 0.25095 Eigenvalues --- 0.25647 0.27512 0.27660 0.29831 0.34366 Eigenvalues --- 0.34397 0.34518 0.34536 0.34563 0.34634 Eigenvalues --- 0.34703 0.34748 0.36984 0.40209 0.43930 Eigenvalues --- 0.44341 0.74574 1.00095 1.334841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.06255 -2.92928 0.33618 0.46717 0.08153 DIIS coeff's: -0.00772 -0.01043 Cosine: 0.921 > 0.560 Length: 1.668 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.09830322 RMS(Int)= 0.00840240 Iteration 2 RMS(Cart)= 0.01127468 RMS(Int)= 0.00010900 Iteration 3 RMS(Cart)= 0.00011673 RMS(Int)= 0.00003602 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003602 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73618 -0.00001 0.00069 -0.00079 -0.00011 3.73608 R2 3.71727 -0.00005 0.00017 -0.00061 -0.00044 3.71684 R3 2.60633 -0.00799 0.00988 0.00159 0.01147 2.61780 R4 1.83495 0.00044 -0.00576 -0.00067 -0.00643 1.82852 R5 2.27194 0.00203 0.00162 -0.00118 0.00043 2.27238 R6 2.77067 0.00251 -0.00226 0.00069 -0.00157 2.76910 R7 1.92253 0.00051 -0.00055 0.00129 0.00074 1.92327 R8 1.92561 0.00041 -0.00059 0.00075 0.00017 1.92578 R9 2.90242 -0.00064 -0.00047 0.00137 0.00091 2.90332 R10 2.92081 -0.00195 -0.00819 -0.00214 -0.01033 2.91048 R11 2.07884 0.00016 -0.00002 -0.00088 -0.00090 2.07794 R12 2.88543 0.00020 0.00019 0.00114 0.00133 2.88677 R13 2.06846 0.00008 -0.00022 0.00007 -0.00015 2.06832 R14 2.06246 -0.00011 0.00053 -0.00080 -0.00027 2.06218 R15 2.07045 0.00010 0.00137 0.00024 0.00161 2.07206 R16 2.07296 -0.00010 -0.00122 0.00018 -0.00104 2.07192 R17 2.06286 0.00005 0.00015 -0.00015 0.00000 2.06286 R18 2.06279 0.00006 0.00021 -0.00012 0.00009 2.06288 R19 2.06353 -0.00000 0.00002 -0.00009 -0.00007 2.06346 A1 1.69729 0.00027 -0.00058 -0.00015 -0.00073 1.69656 A2 1.91989 -0.00075 -0.00068 -0.00065 -0.00133 1.91856 A3 1.95444 -0.00048 -0.01002 -0.00460 -0.01470 1.93974 A4 1.92082 -0.00069 -0.00310 -0.00325 -0.00643 1.91439 A5 1.86729 0.00017 -0.00094 -0.00146 -0.00257 1.86472 A6 1.92765 0.00018 0.00363 0.00274 0.00633 1.93398 A7 1.94827 -0.00041 -0.01742 -0.00812 -0.02553 1.92274 A8 1.87321 -0.00015 0.00150 0.00197 0.00356 1.87676 A9 1.92566 0.00023 0.00190 -0.00075 0.00108 1.92673 A10 1.90027 -0.00008 -0.00026 -0.00096 -0.00127 1.89901 A11 1.88700 0.00023 0.01115 0.00540 0.01654 1.90354 A12 1.91613 -0.00066 -0.00117 -0.00035 -0.00151 1.91461 A13 1.88142 0.00025 0.00102 -0.00089 0.00014 1.88155 A14 1.88771 0.00025 0.00077 0.00027 0.00103 1.88874 A15 1.93967 0.00011 -0.00036 0.00170 0.00134 1.94101 A16 1.93079 0.00027 0.00055 -0.00065 -0.00011 1.93068 A17 1.90674 -0.00022 -0.00077 -0.00012 -0.00089 1.90585 A18 1.96320 0.00003 -0.00055 0.00493 0.00439 1.96759 A19 1.89978 -0.00000 0.00103 -0.00352 -0.00247 1.89731 A20 1.89505 0.00007 -0.00034 -0.00187 -0.00222 1.89284 A21 1.92751 -0.00009 -0.00116 -0.00432 -0.00548 1.92203 A22 1.92387 0.00005 -0.00081 0.00451 0.00369 1.92755 A23 1.85067 -0.00006 0.00201 -0.00009 0.00191 1.85258 A24 1.92223 0.00002 -0.00048 0.00017 -0.00031 1.92192 A25 1.92627 -0.00006 -0.00024 0.00011 -0.00014 1.92613 A26 1.86104 0.00012 0.00224 -0.00111 0.00113 1.86217 A27 1.93331 -0.00002 -0.00091 0.00038 -0.00053 1.93278 A28 1.91007 -0.00003 -0.00038 0.00037 -0.00002 1.91006 A29 1.90946 -0.00002 -0.00011 0.00004 -0.00007 1.90939 A30 2.09178 -0.00090 -0.00314 0.00204 -0.00114 2.09064 A31 2.00287 0.00153 0.00030 0.00126 0.00152 2.00439 A32 2.18661 -0.00066 0.00152 -0.00385 -0.00237 2.18424 D1 3.06478 0.00006 0.00873 -0.00349 0.00523 3.07002 D2 -1.10318 -0.00004 0.00823 -0.00218 0.00605 -1.09713 D3 0.95651 -0.00003 0.00829 -0.00265 0.00563 0.96215 D4 -1.05406 0.00003 -0.00630 0.00433 -0.00198 -1.05603 D5 1.08601 -0.00003 -0.00794 0.00499 -0.00295 1.08306 D6 -3.12489 -0.00001 -0.00689 0.00444 -0.00244 -3.12733 D7 3.05905 0.00014 -0.03486 -0.01108 -0.04591 3.01314 D8 -0.14556 -0.00023 -0.05255 -0.02036 -0.07294 -0.21850 D9 -3.02845 -0.00041 -0.02977 -0.02161 -0.05130 -3.07975 D10 1.10549 -0.00054 -0.02254 -0.01689 -0.03937 1.06612 D11 -0.95925 -0.00050 -0.02706 -0.02006 -0.04712 -1.00638 D12 1.18014 0.00014 -0.02009 -0.01469 -0.03479 1.14535 D13 -0.96910 0.00000 -0.01286 -0.00997 -0.02286 -0.99196 D14 -3.03385 0.00005 -0.01737 -0.01315 -0.03061 -3.06446 D15 1.06818 0.00011 -0.02717 0.01710 -0.01005 1.05813 D16 -3.07302 0.00001 -0.02828 0.01241 -0.01584 -3.08887 D17 -1.06582 -0.00002 -0.02553 0.00944 -0.01607 -1.08189 D18 -3.05267 -0.00013 -0.04553 0.00813 -0.03740 -3.09007 D19 -0.91069 -0.00023 -0.04663 0.00344 -0.04319 -0.95388 D20 1.09650 -0.00026 -0.04389 0.00048 -0.04342 1.05309 D21 -0.98443 0.00024 -0.03099 0.01369 -0.01732 -1.00175 D22 1.15755 0.00014 -0.03210 0.00900 -0.02311 1.13444 D23 -3.11844 0.00011 -0.02935 0.00603 -0.02334 3.14141 D24 -1.27545 -0.00006 -0.13239 -0.07039 -0.20272 -1.47817 D25 1.79918 -0.00046 -0.15144 -0.08000 -0.23136 1.56782 D26 2.85737 -0.00016 -0.12625 -0.06767 -0.19392 2.66345 D27 -0.35119 -0.00057 -0.14531 -0.07728 -0.22256 -0.57374 D28 0.78103 -0.00034 -0.13372 -0.06934 -0.20316 0.57787 D29 -2.42753 -0.00074 -0.15278 -0.07894 -0.23180 -2.65932 D30 -3.09895 -0.00012 0.00031 -0.01361 -0.01331 -3.11225 D31 1.05794 -0.00007 0.00016 -0.00941 -0.00924 1.04870 D32 -0.98131 0.00002 -0.00106 -0.00943 -0.01049 -0.99180 D33 1.10443 -0.00008 0.00001 -0.01335 -0.01334 1.09109 D34 -1.02187 -0.00003 -0.00014 -0.00915 -0.00928 -1.03115 D35 -3.06111 0.00006 -0.00136 -0.00917 -0.01053 -3.07164 D36 -1.01689 -0.00007 0.00086 -0.01390 -0.01306 -1.02995 D37 3.13999 -0.00002 0.00070 -0.00971 -0.00899 3.13100 D38 1.10075 0.00008 -0.00052 -0.00972 -0.01024 1.09051 Item Value Threshold Converged? Maximum Force 0.007990 0.002500 NO RMS Force 0.000992 0.001667 YES Maximum Displacement 0.600195 0.010000 NO RMS Displacement 0.103619 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 6.588492 0.000000 3 O 5.543316 2.240522 0.000000 4 N 4.801028 3.170995 3.216368 0.000000 5 C 4.303145 2.466548 2.439353 1.465347 0.000000 6 C 1.977048 4.960488 4.387574 2.996047 2.551094 7 C 2.877222 3.732448 2.884931 2.471282 1.536372 8 C 1.966865 7.913932 7.188709 5.680638 5.502389 9 C 5.390734 1.385281 1.202491 2.464818 1.540157 10 H 6.563555 0.967609 3.024381 3.089393 2.424485 11 H 5.775310 2.945836 3.567739 1.017750 2.063664 12 H 4.936045 3.522012 3.022528 1.019080 2.047407 13 H 4.611430 2.574633 3.251741 2.080156 1.099596 14 H 2.535743 5.066251 4.915976 3.413593 2.837535 15 H 2.539388 5.257457 4.747893 2.667837 2.799842 16 H 3.037229 3.816701 2.941504 3.405512 2.154847 17 H 3.011312 4.103305 2.679372 2.720070 2.151478 18 H 2.556790 7.970307 7.276373 5.399748 5.508528 19 H 2.560112 7.908935 7.463177 5.842723 5.577463 20 H 2.508944 8.865248 7.991387 6.688661 6.474031 6 7 8 9 10 6 C 0.000000 7 C 1.527613 0.000000 8 C 2.958512 4.356034 0.000000 9 C 3.901987 2.526194 6.839608 0.000000 10 H 4.806539 3.803793 7.706567 1.941359 0.000000 11 H 3.905944 3.367599 6.562980 2.692464 2.750511 12 H 3.387215 2.718294 5.938821 2.639459 3.692308 13 H 2.764852 2.158401 5.596895 2.165076 2.132873 14 H 1.094505 2.177484 3.095815 4.232067 4.724647 15 H 1.091260 2.167619 3.024553 4.234801 5.082153 16 H 2.165289 1.096484 4.695845 2.703213 3.926563 17 H 2.169237 1.096413 4.633369 2.745264 4.386779 18 H 3.102898 4.522158 1.091621 6.903457 7.758677 19 H 3.121752 4.578885 1.091629 6.967989 7.582757 20 H 3.929017 5.223206 1.091938 7.742057 8.702079 11 12 13 14 15 11 H 0.000000 12 H 1.635633 0.000000 13 H 2.369978 2.933474 0.000000 14 H 4.154499 4.047131 2.605230 0.000000 15 H 3.562804 2.987168 3.105944 1.781647 0.000000 16 H 4.191131 3.683283 2.505426 2.513075 3.073490 17 H 3.665898 2.540169 3.055862 3.083527 2.528878 18 H 6.247199 5.595954 5.674537 3.375808 2.771210 19 H 6.639060 6.272737 5.455204 2.863176 3.296683 20 H 7.598208 6.872974 6.609954 4.104363 4.040830 16 17 18 19 20 16 H 0.000000 17 H 1.752993 0.000000 18 H 5.087700 4.704241 0.000000 19 H 4.829309 5.084259 1.796463 0.000000 20 H 5.461565 5.390884 1.782505 1.782093 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 -2.304293 -0.516178 0.024292 2 8 0 4.216536 0.023868 -0.747311 3 8 0 3.137618 -1.391987 0.613287 4 7 0 1.939526 1.586336 0.811253 5 6 0 1.865113 0.525147 -0.196508 6 6 0 -0.684927 0.588228 -0.233890 7 6 0 0.561842 -0.275320 -0.050989 8 6 0 -3.621812 0.934258 -0.145809 9 6 0 3.084425 -0.408029 -0.075901 10 1 0 3.988778 0.750520 -1.344280 11 1 0 2.772872 2.156370 0.683149 12 1 0 2.004368 1.173274 1.740608 13 1 0 1.877232 1.005974 -1.185331 14 1 0 -0.727385 1.014104 -1.241247 15 1 0 -0.703149 1.396893 0.498624 16 1 0 0.566509 -1.091116 -0.783609 17 1 0 0.555881 -0.752184 0.936273 18 1 0 -3.456265 1.684707 0.629470 19 1 0 -3.564599 1.384819 -1.138470 20 1 0 -4.606060 0.481594 -0.009134 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1211690 0.3729713 0.3504621 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.2070960025 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.72702897 A.U. after 13 cycles Convg = 0.8088D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011519776 RMS 0.001414240 Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.76D+00 RLast= 5.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00111 0.00230 0.00230 0.00231 0.00256 Eigenvalues --- 0.00774 0.03405 0.03691 0.04136 0.04403 Eigenvalues --- 0.04725 0.04916 0.05115 0.05362 0.05521 Eigenvalues --- 0.06767 0.08324 0.09764 0.10237 0.11160 Eigenvalues --- 0.12220 0.13636 0.14895 0.15096 0.15262 Eigenvalues --- 0.15995 0.16000 0.16005 0.16096 0.16171 Eigenvalues --- 0.17703 0.18468 0.21682 0.22404 0.25024 Eigenvalues --- 0.25170 0.27403 0.27711 0.29855 0.34365 Eigenvalues --- 0.34400 0.34519 0.34536 0.34563 0.34634 Eigenvalues --- 0.34704 0.34748 0.35998 0.37930 0.43930 Eigenvalues --- 0.44043 0.67481 0.90112 1.002651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.27196 -0.27196 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.06904383 RMS(Int)= 0.00297965 Iteration 2 RMS(Cart)= 0.00420467 RMS(Int)= 0.00004468 Iteration 3 RMS(Cart)= 0.00000802 RMS(Int)= 0.00004391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73608 -0.00001 -0.00003 -0.00056 -0.00059 3.73549 R2 3.71684 -0.00000 -0.00012 -0.00006 -0.00018 3.71666 R3 2.61780 -0.01152 0.00312 -0.01429 -0.01117 2.60663 R4 1.82852 0.00353 -0.00175 -0.00014 -0.00189 1.82662 R5 2.27238 0.00181 0.00012 0.00362 0.00374 2.27612 R6 2.76910 0.00305 -0.00043 0.00782 0.00739 2.77649 R7 1.92327 0.00068 0.00020 0.00188 0.00208 1.92535 R8 1.92578 0.00059 0.00005 0.00149 0.00154 1.92732 R9 2.90332 -0.00089 0.00025 -0.00239 -0.00214 2.90118 R10 2.91048 -0.00031 -0.00281 -0.00607 -0.00888 2.90159 R11 2.07794 0.00014 -0.00025 -0.00005 -0.00029 2.07764 R12 2.88677 -0.00018 0.00036 0.00028 0.00065 2.88742 R13 2.06832 0.00005 -0.00004 -0.00006 -0.00010 2.06822 R14 2.06218 0.00001 -0.00007 0.00015 0.00008 2.06226 R15 2.07206 0.00010 0.00044 0.00078 0.00122 2.07328 R16 2.07192 0.00006 -0.00028 -0.00015 -0.00043 2.07149 R17 2.06286 0.00003 0.00000 0.00006 0.00006 2.06292 R18 2.06288 0.00005 0.00002 0.00012 0.00015 2.06303 R19 2.06346 0.00001 -0.00002 -0.00002 -0.00004 2.06342 A1 1.69656 0.00041 -0.00020 0.00147 0.00128 1.69784 A2 1.91856 -0.00109 -0.00036 0.00064 0.00028 1.91883 A3 1.93974 -0.00006 -0.00400 -0.00690 -0.01102 1.92872 A4 1.91439 -0.00108 -0.00175 -0.01188 -0.01375 1.90064 A5 1.86472 0.00016 -0.00070 -0.00404 -0.00499 1.85973 A6 1.93398 -0.00066 0.00172 -0.00440 -0.00272 1.93126 A7 1.92274 0.00076 -0.00694 -0.00259 -0.00951 1.91324 A8 1.87676 -0.00039 0.00097 -0.00582 -0.00481 1.87196 A9 1.92673 -0.00009 0.00029 0.00276 0.00298 1.92972 A10 1.89901 0.00029 -0.00034 -0.00105 -0.00147 1.89753 A11 1.90354 0.00008 0.00450 0.01119 0.01568 1.91922 A12 1.91461 -0.00055 -0.00041 -0.00311 -0.00352 1.91109 A13 1.88155 0.00030 0.00004 0.00193 0.00197 1.88352 A14 1.88874 0.00018 0.00028 0.00212 0.00240 1.89115 A15 1.94101 -0.00008 0.00037 -0.00142 -0.00106 1.93996 A16 1.93068 0.00035 -0.00003 0.00256 0.00253 1.93321 A17 1.90585 -0.00019 -0.00024 -0.00200 -0.00224 1.90361 A18 1.96759 -0.00053 0.00119 0.00032 0.00152 1.96910 A19 1.89731 0.00017 -0.00067 0.00062 -0.00005 1.89726 A20 1.89284 0.00026 -0.00060 -0.00014 -0.00075 1.89209 A21 1.92203 0.00022 -0.00149 -0.00084 -0.00233 1.91970 A22 1.92755 0.00006 0.00100 -0.00060 0.00041 1.92796 A23 1.85258 -0.00016 0.00052 0.00069 0.00121 1.85379 A24 1.92192 0.00002 -0.00008 0.00023 0.00015 1.92207 A25 1.92613 -0.00005 -0.00004 -0.00018 -0.00022 1.92592 A26 1.86217 -0.00000 0.00031 0.00044 0.00075 1.86292 A27 1.93278 0.00003 -0.00015 -0.00023 -0.00038 1.93240 A28 1.91006 -0.00001 -0.00001 -0.00015 -0.00015 1.90990 A29 1.90939 0.00001 -0.00002 -0.00010 -0.00012 1.90928 A30 2.09064 -0.00051 -0.00031 -0.00166 -0.00202 2.08862 A31 2.00439 0.00251 0.00041 0.01351 0.01387 2.01826 A32 2.18424 -0.00204 -0.00064 -0.01222 -0.01292 2.17132 D1 3.07002 0.00015 0.00142 0.00781 0.00923 3.07925 D2 -1.09713 -0.00009 0.00165 0.00542 0.00707 -1.09006 D3 0.96215 -0.00006 0.00153 0.00525 0.00679 0.96894 D4 -1.05603 -0.00001 -0.00054 -0.00499 -0.00553 -1.06156 D5 1.08306 0.00000 -0.00080 -0.00525 -0.00605 1.07701 D6 -3.12733 -0.00002 -0.00066 -0.00520 -0.00587 -3.13320 D7 3.01314 0.00085 -0.01248 0.00250 -0.00996 3.00319 D8 -0.21850 0.00037 -0.01984 -0.00243 -0.02230 -0.24081 D9 -3.07975 -0.00029 -0.01395 -0.02650 -0.04037 -3.12012 D10 1.06612 -0.00025 -0.01071 -0.02524 -0.03588 1.03024 D11 -1.00638 -0.00055 -0.01282 -0.03381 -0.04657 -1.05295 D12 1.14535 0.00022 -0.00946 -0.00987 -0.01939 1.12596 D13 -0.99196 0.00026 -0.00622 -0.00861 -0.01490 -1.00686 D14 -3.06446 -0.00004 -0.00833 -0.01718 -0.02559 -3.09005 D15 1.05813 -0.00047 -0.00273 -0.03396 -0.03668 1.02145 D16 -3.08887 -0.00042 -0.00431 -0.03438 -0.03867 -3.12754 D17 -1.08189 -0.00038 -0.00437 -0.03332 -0.03767 -1.11957 D18 -3.09007 -0.00001 -0.01017 -0.03835 -0.04852 -3.13859 D19 -0.95388 0.00004 -0.01175 -0.03877 -0.05051 -1.00440 D20 1.05309 0.00008 -0.01181 -0.03771 -0.04951 1.00358 D21 -1.00175 0.00022 -0.00471 -0.02363 -0.02835 -1.03010 D22 1.13444 0.00027 -0.00628 -0.02404 -0.03034 1.10410 D23 3.14141 0.00031 -0.00635 -0.02298 -0.02934 3.11207 D24 -1.47817 -0.00016 -0.05513 -0.08024 -0.13534 -1.61351 D25 1.56782 -0.00056 -0.06292 -0.08474 -0.14760 1.42022 D26 2.66345 0.00021 -0.05274 -0.07479 -0.12751 2.53594 D27 -0.57374 -0.00019 -0.06053 -0.07929 -0.13978 -0.71352 D28 0.57787 -0.00015 -0.05525 -0.08214 -0.13747 0.44040 D29 -2.65932 -0.00054 -0.06304 -0.08664 -0.14974 -2.80906 D30 -3.11225 -0.00005 -0.00362 -0.00633 -0.00995 -3.12220 D31 1.04870 -0.00006 -0.00251 -0.00674 -0.00925 1.03944 D32 -0.99180 -0.00004 -0.00285 -0.00672 -0.00957 -1.00137 D33 1.09109 -0.00002 -0.00363 -0.00583 -0.00947 1.08162 D34 -1.03115 -0.00003 -0.00252 -0.00624 -0.00877 -1.03992 D35 -3.07164 -0.00000 -0.00286 -0.00622 -0.00909 -3.08073 D36 -1.02995 0.00003 -0.00355 -0.00409 -0.00764 -1.03759 D37 3.13100 0.00002 -0.00244 -0.00450 -0.00694 3.12406 D38 1.09051 0.00005 -0.00279 -0.00448 -0.00726 1.08325 Item Value Threshold Converged? Maximum Force 0.011520 0.002500 NO RMS Force 0.001414 0.001667 YES Maximum Displacement 0.326899 0.010000 NO RMS Displacement 0.069286 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 6.547015 0.000000 3 O 5.569319 2.235659 0.000000 4 N 4.791660 3.240791 3.135479 0.000000 5 C 4.300373 2.468419 2.428680 1.469257 0.000000 6 C 1.976734 4.946845 4.395668 2.975474 2.551716 7 C 2.873725 3.699857 2.913016 2.471203 1.535237 8 C 1.966770 7.898444 7.195994 5.667088 5.505798 9 C 5.384701 1.379368 1.204470 2.455891 1.535458 10 H 6.497663 0.966608 3.019733 3.221292 2.435533 11 H 5.775885 3.024592 3.443485 1.018853 2.060496 12 H 4.897519 3.604537 2.904077 1.019894 2.041959 13 H 4.612347 2.564706 3.272954 2.079861 1.099442 14 H 2.537018 5.051441 4.952817 3.375624 2.833512 15 H 2.541066 5.272103 4.703115 2.649151 2.806664 16 H 3.025917 3.755798 3.058564 3.407735 2.154292 17 H 3.012179 4.067783 2.654631 2.735510 2.149759 18 H 2.556841 7.981111 7.256006 5.395520 5.521877 19 H 2.559910 7.888782 7.484172 5.814754 5.574397 20 H 2.509459 8.840479 8.004397 6.679477 6.476536 6 7 8 9 10 6 C 0.000000 7 C 1.527955 0.000000 8 C 2.959868 4.356013 0.000000 9 C 3.900451 2.524014 6.837722 0.000000 10 H 4.786422 3.751487 7.683806 1.935573 0.000000 11 H 3.902554 3.364743 6.571894 2.658172 2.936102 12 H 3.336033 2.698612 5.891024 2.625074 3.832158 13 H 2.777060 2.156202 5.610838 2.172352 2.113265 14 H 1.094453 2.176991 3.094935 4.241823 4.690094 15 H 1.091301 2.169771 3.032070 4.223402 5.123592 16 H 2.164380 1.097131 4.686327 2.725971 3.804939 17 H 2.169660 1.096183 4.637856 2.720627 4.347345 18 H 3.107835 4.528611 1.091652 6.902638 7.783916 19 H 3.119835 4.574565 1.091707 6.968315 7.548128 20 H 3.930401 5.222540 1.091917 7.738896 8.663775 11 12 13 14 15 11 H 0.000000 12 H 1.634134 0.000000 13 H 2.377731 2.928433 0.000000 14 H 4.140266 3.987841 2.612921 0.000000 15 H 3.568018 2.924612 3.133330 1.780220 0.000000 16 H 4.188019 3.676708 2.491545 2.513921 3.074388 17 H 3.666542 2.535074 3.053378 3.083416 2.528907 18 H 6.268633 5.551739 5.703500 3.377503 2.782783 19 H 6.637422 6.214221 5.462870 2.858882 3.300551 20 H 7.609016 6.831228 6.619917 4.102990 4.049132 16 17 18 19 20 16 H 0.000000 17 H 1.754122 0.000000 18 H 5.085364 4.713643 0.000000 19 H 4.816825 5.084347 1.796319 0.000000 20 H 5.449273 5.396432 1.782416 1.782066 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.297308 -0.523390 -0.016032 2 8 0 -4.178590 -0.070443 0.833078 3 8 0 -3.171007 -1.272846 -0.759773 4 7 0 -1.926124 1.604790 -0.786403 5 6 0 -1.865866 0.529557 0.213077 6 6 0 0.684989 0.595254 0.221748 7 6 0 -0.564087 -0.271406 0.068927 8 6 0 3.625313 0.920534 0.124218 9 6 0 -3.085272 -0.390087 0.055171 10 1 0 -3.922780 0.563086 1.516843 11 1 0 -2.781284 2.147482 -0.675729 12 1 0 -1.964157 1.189063 -1.716946 13 1 0 -1.879912 1.004671 1.204462 14 1 0 0.732630 1.047279 1.217354 15 1 0 0.701511 1.386123 -0.530043 16 1 0 -0.558919 -1.072339 0.818710 17 1 0 -0.569214 -0.767311 -0.908657 18 1 0 3.467891 1.653993 -0.668852 19 1 0 3.568116 1.394833 1.105847 20 1 0 4.606822 0.458046 0.001636 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1042311 0.3729370 0.3527324 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7150378424 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.72737537 A.U. after 16 cycles Convg = 0.2052D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008963056 RMS 0.001153931 Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 3.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00109 0.00230 0.00230 0.00232 0.00260 Eigenvalues --- 0.00817 0.03216 0.03459 0.04303 0.04436 Eigenvalues --- 0.04726 0.04932 0.05180 0.05387 0.05521 Eigenvalues --- 0.06765 0.08326 0.09765 0.10232 0.11137 Eigenvalues --- 0.12239 0.13614 0.14850 0.14998 0.15127 Eigenvalues --- 0.15967 0.16000 0.16003 0.16007 0.16243 Eigenvalues --- 0.17504 0.18529 0.20296 0.22240 0.22544 Eigenvalues --- 0.25138 0.27507 0.27736 0.30077 0.34367 Eigenvalues --- 0.34388 0.34513 0.34540 0.34585 0.34634 Eigenvalues --- 0.34702 0.34745 0.35119 0.37930 0.43833 Eigenvalues --- 0.43939 0.54893 0.79193 1.001931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.953 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.82482 -0.82482 Cosine: 0.953 > 0.500 Length: 1.050 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.06872192 RMS(Int)= 0.00283827 Iteration 2 RMS(Cart)= 0.00386892 RMS(Int)= 0.00006892 Iteration 3 RMS(Cart)= 0.00000995 RMS(Int)= 0.00006835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006835 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73549 0.00002 -0.00049 -0.00006 -0.00055 3.73493 R2 3.71666 0.00001 -0.00015 0.00005 -0.00010 3.71656 R3 2.60663 -0.00896 -0.00922 -0.02293 -0.03215 2.57448 R4 1.82662 0.00450 -0.00156 0.00526 0.00370 1.83033 R5 2.27612 0.00062 0.00308 0.00309 0.00617 2.28229 R6 2.77649 0.00181 0.00610 0.00906 0.01515 2.79165 R7 1.92535 0.00032 0.00172 0.00134 0.00306 1.92841 R8 1.92732 0.00041 0.00127 0.00169 0.00296 1.93028 R9 2.90118 0.00002 -0.00177 0.00115 -0.00062 2.90056 R10 2.90159 0.00126 -0.00733 0.00054 -0.00678 2.89481 R11 2.07764 0.00017 -0.00024 0.00075 0.00051 2.07815 R12 2.88742 -0.00019 0.00053 0.00022 0.00075 2.88817 R13 2.06822 0.00010 -0.00008 0.00040 0.00032 2.06854 R14 2.06226 -0.00018 0.00006 -0.00097 -0.00090 2.06136 R15 2.07328 0.00001 0.00101 0.00002 0.00103 2.07430 R16 2.07149 0.00020 -0.00036 0.00076 0.00041 2.07189 R17 2.06292 0.00000 0.00005 0.00002 0.00007 2.06299 R18 2.06303 0.00001 0.00012 0.00002 0.00014 2.06317 R19 2.06342 0.00002 -0.00003 0.00004 0.00001 2.06343 A1 1.69784 0.00022 0.00105 0.00170 0.00275 1.70059 A2 1.91883 -0.00084 0.00023 -0.00115 -0.00092 1.91791 A3 1.92872 0.00050 -0.00909 0.00172 -0.00756 1.92116 A4 1.90064 -0.00045 -0.01134 -0.00717 -0.01872 1.88191 A5 1.85973 -0.00017 -0.00412 -0.00535 -0.00993 1.84980 A6 1.93126 -0.00044 -0.00224 -0.00301 -0.00527 1.92599 A7 1.91324 0.00117 -0.00784 0.00980 0.00196 1.91520 A8 1.87196 -0.00035 -0.00396 -0.00359 -0.00755 1.86441 A9 1.92972 -0.00074 0.00246 -0.00409 -0.00167 1.92805 A10 1.89753 0.00049 -0.00121 0.00192 0.00061 1.89814 A11 1.91922 -0.00013 0.01293 -0.00108 0.01184 1.93106 A12 1.91109 -0.00016 -0.00291 -0.00214 -0.00504 1.90605 A13 1.88352 0.00007 0.00162 0.00072 0.00233 1.88585 A14 1.89115 0.00008 0.00198 0.00195 0.00394 1.89508 A15 1.93996 -0.00002 -0.00087 -0.00051 -0.00138 1.93858 A16 1.93321 0.00011 0.00209 0.00149 0.00359 1.93679 A17 1.90361 -0.00007 -0.00185 -0.00147 -0.00332 1.90029 A18 1.96910 -0.00033 0.00125 0.00049 0.00174 1.97084 A19 1.89726 0.00018 -0.00004 0.00090 0.00085 1.89811 A20 1.89209 0.00011 -0.00062 0.00132 0.00070 1.89279 A21 1.91970 0.00004 -0.00192 -0.00319 -0.00511 1.91459 A22 1.92796 0.00014 0.00034 0.00135 0.00168 1.92964 A23 1.85379 -0.00012 0.00100 -0.00090 0.00010 1.85389 A24 1.92207 0.00002 0.00012 0.00053 0.00065 1.92272 A25 1.92592 -0.00005 -0.00018 -0.00052 -0.00070 1.92522 A26 1.86292 -0.00011 0.00062 -0.00053 0.00009 1.86301 A27 1.93240 0.00006 -0.00031 0.00032 0.00000 1.93241 A28 1.90990 0.00003 -0.00013 0.00012 -0.00001 1.90990 A29 1.90928 0.00004 -0.00010 0.00006 -0.00004 1.90924 A30 2.08862 0.00058 -0.00167 0.00358 0.00188 2.09050 A31 2.01826 0.00123 0.01144 0.01127 0.02268 2.04094 A32 2.17132 -0.00181 -0.01066 -0.01308 -0.02377 2.14755 D1 3.07925 0.00005 0.00762 -0.00220 0.00542 3.08467 D2 -1.09006 -0.00003 0.00583 -0.00364 0.00218 -1.08787 D3 0.96894 -0.00003 0.00560 -0.00393 0.00167 0.97061 D4 -1.06156 -0.00002 -0.00456 0.00555 0.00098 -1.06058 D5 1.07701 0.00004 -0.00499 0.00595 0.00096 1.07797 D6 -3.13320 -0.00000 -0.00484 0.00543 0.00059 -3.13261 D7 3.00319 0.00099 -0.00821 0.03084 0.02259 3.02577 D8 -0.24081 0.00092 -0.01840 0.04813 0.02977 -0.21104 D9 -3.12012 -0.00020 -0.03330 0.01048 -0.02270 3.14037 D10 1.03024 0.00023 -0.02960 0.01103 -0.01845 1.01179 D11 -1.05295 -0.00006 -0.03841 0.00897 -0.02931 -1.08226 D12 1.12596 -0.00001 -0.01599 0.02021 0.00409 1.13005 D13 -1.00686 0.00042 -0.01229 0.02076 0.00834 -0.99852 D14 -3.09005 0.00013 -0.02111 0.01870 -0.00252 -3.09258 D15 1.02145 -0.00029 -0.03026 0.03192 0.00166 1.02312 D16 -3.12754 -0.00033 -0.03190 0.02881 -0.00308 -3.13062 D17 -1.11957 -0.00032 -0.03107 0.02893 -0.00214 -1.12171 D18 -3.13859 0.00040 -0.04002 0.03951 -0.00051 -3.13910 D19 -1.00440 0.00035 -0.04167 0.03640 -0.00526 -1.00966 D20 1.00358 0.00036 -0.04084 0.03652 -0.00432 0.99926 D21 -1.03010 0.00009 -0.02338 0.03687 0.01348 -1.01662 D22 1.10410 0.00005 -0.02503 0.03377 0.00873 1.11283 D23 3.11207 0.00006 -0.02420 0.03388 0.00967 3.12174 D24 -1.61351 -0.00038 -0.11163 -0.03865 -0.15026 -1.76376 D25 1.42022 -0.00029 -0.12175 -0.01924 -0.14099 1.27923 D26 2.53594 -0.00013 -0.10517 -0.03872 -0.14386 2.39208 D27 -0.71352 -0.00004 -0.11529 -0.01932 -0.13459 -0.84811 D28 0.44040 -0.00018 -0.11339 -0.03781 -0.15123 0.28917 D29 -2.80906 -0.00009 -0.12351 -0.01841 -0.14196 -2.95102 D30 -3.12220 -0.00004 -0.00821 -0.01790 -0.02610 3.13488 D31 1.03944 -0.00007 -0.00763 -0.01709 -0.02472 1.01473 D32 -1.00137 -0.00003 -0.00789 -0.01488 -0.02276 -1.02413 D33 1.08162 -0.00001 -0.00781 -0.01711 -0.02492 1.05670 D34 -1.03992 -0.00004 -0.00723 -0.01630 -0.02354 -1.06346 D35 -3.08073 0.00000 -0.00749 -0.01409 -0.02159 -3.10231 D36 -1.03759 0.00002 -0.00630 -0.01592 -0.02222 -1.05981 D37 3.12406 -0.00001 -0.00573 -0.01511 -0.02084 3.10322 D38 1.08325 0.00003 -0.00599 -0.01289 -0.01888 1.06437 Item Value Threshold Converged? Maximum Force 0.008963 0.002500 NO RMS Force 0.001154 0.001667 YES Maximum Displacement 0.308488 0.010000 NO RMS Displacement 0.068389 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 6.472430 0.000000 3 O 5.594988 2.224612 0.000000 4 N 4.800911 3.326759 3.062858 0.000000 5 C 4.297384 2.468495 2.413085 1.477275 0.000000 6 C 1.976441 4.914259 4.401708 2.976515 2.553246 7 C 2.868771 3.648756 2.933380 2.472934 1.534908 8 C 1.966719 7.858599 7.209181 5.684376 5.512415 9 C 5.374244 1.362355 1.207735 2.461113 1.531867 10 H 6.396996 0.968567 3.012770 3.343274 2.440117 11 H 5.788495 3.145108 3.341159 1.020470 2.063633 12 H 4.906781 3.677862 2.789116 1.021462 2.037054 13 H 4.599273 2.563792 3.282778 2.081355 1.099710 14 H 2.538757 5.003986 4.963413 3.360316 2.823236 15 H 2.543645 5.289583 4.682480 2.662010 2.821446 16 H 3.001760 3.657923 3.130185 3.412529 2.155039 17 H 3.019547 4.026435 2.658427 2.736475 2.150148 18 H 2.557330 7.979015 7.255698 5.422397 5.538756 19 H 2.559368 7.842420 7.500690 5.824587 5.576854 20 H 2.509488 8.786227 8.022041 6.697877 6.480936 6 7 8 9 10 6 C 0.000000 7 C 1.528353 0.000000 8 C 2.963192 4.356622 0.000000 9 C 3.897223 2.519336 6.836600 0.000000 10 H 4.742268 3.684563 7.627624 1.921434 0.000000 11 H 3.910673 3.365154 6.600132 2.651365 3.120182 12 H 3.332527 2.687461 5.912069 2.613258 3.937235 13 H 2.773456 2.156565 5.606428 2.178000 2.108670 14 H 1.094623 2.176486 3.099540 4.231324 4.624241 15 H 1.090823 2.172336 3.040316 4.230414 5.148766 16 H 2.161407 1.097674 4.670627 2.725031 3.670003 17 H 2.171390 1.096398 4.645528 2.714991 4.297699 18 H 3.111805 4.532994 1.091687 6.911873 7.778139 19 H 3.123768 4.575522 1.091782 6.964327 7.482434 20 H 3.933106 5.221102 1.091922 7.734491 8.588677 11 12 13 14 15 11 H 0.000000 12 H 1.630606 0.000000 13 H 2.384150 2.922859 0.000000 14 H 4.134210 3.971645 2.595798 0.000000 15 H 3.592253 2.933604 3.143777 1.777862 0.000000 16 H 4.190966 3.666588 2.496303 2.517622 3.073672 17 H 3.661628 2.521472 3.054332 3.084596 2.526730 18 H 6.309731 5.583447 5.710436 3.381069 2.792434 19 H 6.659432 6.227729 5.454254 2.864484 3.308846 20 H 7.637404 6.854328 6.612387 4.107745 4.056981 16 17 18 19 20 16 H 0.000000 17 H 1.754796 0.000000 18 H 5.074885 4.721598 0.000000 19 H 4.805143 5.091641 1.796412 0.000000 20 H 5.428325 5.403993 1.782444 1.782108 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.286546 -0.529424 -0.031509 2 8 0 -4.107191 -0.231932 0.929726 3 8 0 -3.208833 -1.117403 -0.902703 4 7 0 -1.929177 1.659778 -0.727082 5 6 0 -1.867979 0.537453 0.231554 6 6 0 0.684500 0.599544 0.223832 7 6 0 -0.568297 -0.256669 0.041448 8 6 0 3.632600 0.891524 0.160921 9 6 0 -3.084942 -0.373059 0.040286 10 1 0 -3.820102 0.311808 1.678090 11 1 0 -2.795116 2.183997 -0.597838 12 1 0 -1.977045 1.265076 -1.667987 13 1 0 -1.868544 0.978839 1.238798 14 1 0 0.726823 1.025549 1.231269 15 1 0 0.711833 1.411459 -0.504139 16 1 0 -0.555209 -1.088722 0.757272 17 1 0 -0.582174 -0.711167 -0.956214 18 1 0 3.491977 1.650165 -0.611393 19 1 0 3.573275 1.337439 1.155721 20 1 0 4.608836 0.419446 0.032863 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0504324 0.3738055 0.3557169 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2650950200 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.72777949 A.U. after 13 cycles Convg = 0.8150D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002808745 RMS 0.000596089 Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 3.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00073 0.00230 0.00230 0.00234 0.00263 Eigenvalues --- 0.00818 0.02649 0.03448 0.04347 0.04606 Eigenvalues --- 0.04729 0.04958 0.05280 0.05418 0.05538 Eigenvalues --- 0.06729 0.08351 0.09766 0.10232 0.11104 Eigenvalues --- 0.12260 0.13616 0.14912 0.15110 0.15272 Eigenvalues --- 0.15999 0.16000 0.16005 0.16058 0.16248 Eigenvalues --- 0.16740 0.18479 0.21948 0.22334 0.23683 Eigenvalues --- 0.25143 0.27514 0.27732 0.29946 0.34367 Eigenvalues --- 0.34408 0.34514 0.34539 0.34591 0.34634 Eigenvalues --- 0.34704 0.34748 0.36943 0.40118 0.43925 Eigenvalues --- 0.44226 0.58379 0.76402 1.002151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.09884 0.26839 -0.49864 0.13142 Cosine: 0.949 > 0.710 Length: 0.972 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.07042646 RMS(Int)= 0.00305840 Iteration 2 RMS(Cart)= 0.00424519 RMS(Int)= 0.00004140 Iteration 3 RMS(Cart)= 0.00001271 RMS(Int)= 0.00004024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73493 0.00004 -0.00026 0.00031 0.00005 3.73498 R2 3.71656 -0.00002 -0.00002 -0.00019 -0.00021 3.71635 R3 2.57448 0.00026 -0.00879 -0.00788 -0.01667 2.55781 R4 1.83033 0.00281 0.00052 0.00435 0.00486 1.83519 R5 2.28229 -0.00078 0.00193 0.00045 0.00237 2.28466 R6 2.79165 -0.00205 0.00442 -0.00130 0.00312 2.79477 R7 1.92841 -0.00044 0.00097 0.00014 0.00111 1.92952 R8 1.93028 -0.00024 0.00084 0.00049 0.00132 1.93161 R9 2.90056 0.00038 -0.00097 0.00181 0.00084 2.90140 R10 2.89481 0.00271 -0.00257 0.00386 0.00129 2.89610 R11 2.07815 0.00013 0.00006 0.00033 0.00039 2.07854 R12 2.88817 -0.00032 0.00014 -0.00078 -0.00065 2.88752 R13 2.06854 0.00003 0.00001 0.00026 0.00027 2.06881 R14 2.06136 0.00012 -0.00002 -0.00017 -0.00020 2.06116 R15 2.07430 0.00001 0.00034 0.00076 0.00110 2.07540 R16 2.07189 0.00000 0.00002 -0.00006 -0.00004 2.07185 R17 2.06299 -0.00004 0.00003 -0.00010 -0.00007 2.06292 R18 2.06317 -0.00005 0.00006 -0.00010 -0.00004 2.06313 R19 2.06343 0.00001 -0.00001 0.00003 0.00003 2.06346 A1 1.70059 -0.00008 0.00084 0.00058 0.00142 1.70201 A2 1.91791 0.00044 0.00019 -0.00168 -0.00150 1.91641 A3 1.92116 0.00036 -0.00286 -0.00310 -0.00607 1.91509 A4 1.88191 0.00049 -0.00606 -0.00355 -0.00973 1.87219 A5 1.84980 -0.00017 -0.00248 -0.00309 -0.00583 1.84397 A6 1.92599 -0.00047 -0.00235 -0.00233 -0.00468 1.92130 A7 1.91520 0.00112 0.00006 0.00233 0.00235 1.91755 A8 1.86441 0.00000 -0.00298 0.00206 -0.00097 1.86344 A9 1.92805 -0.00086 0.00079 -0.00743 -0.00664 1.92141 A10 1.89814 0.00043 -0.00031 0.00181 0.00146 1.89961 A11 1.93106 -0.00020 0.00475 0.00389 0.00864 1.93970 A12 1.90605 0.00047 -0.00159 0.00014 -0.00145 1.90460 A13 1.88585 -0.00021 0.00093 -0.00023 0.00069 1.88654 A14 1.89508 -0.00018 0.00114 -0.00032 0.00082 1.89590 A15 1.93858 -0.00002 -0.00070 0.00067 -0.00003 1.93855 A16 1.93679 -0.00026 0.00130 -0.00093 0.00037 1.93716 A17 1.90029 0.00020 -0.00103 0.00068 -0.00036 1.89993 A18 1.97084 -0.00043 0.00015 -0.00087 -0.00072 1.97013 A19 1.89811 0.00018 0.00039 0.00260 0.00299 1.90110 A20 1.89279 0.00004 0.00008 -0.00230 -0.00221 1.89057 A21 1.91459 0.00025 -0.00064 0.00045 -0.00020 1.91439 A22 1.92964 0.00006 -0.00017 0.00009 -0.00008 1.92956 A23 1.85389 -0.00009 0.00020 0.00011 0.00031 1.85420 A24 1.92272 -0.00006 0.00016 -0.00023 -0.00007 1.92264 A25 1.92522 0.00006 -0.00013 0.00011 -0.00002 1.92521 A26 1.86301 -0.00017 0.00014 -0.00098 -0.00085 1.86216 A27 1.93241 0.00006 -0.00007 0.00060 0.00054 1.93294 A28 1.90990 0.00005 -0.00005 0.00017 0.00011 1.91001 A29 1.90924 0.00005 -0.00004 0.00028 0.00024 1.90948 A30 2.09050 0.00126 -0.00041 0.00430 0.00391 2.09442 A31 2.04094 -0.00099 0.00713 0.00438 0.01153 2.05247 A32 2.14755 -0.00023 -0.00678 -0.00827 -0.01503 2.13252 D1 3.08467 -0.00015 0.00324 -0.02845 -0.02521 3.05945 D2 -1.08787 -0.00003 0.00202 -0.02770 -0.02569 -1.11357 D3 0.97061 -0.00000 0.00192 -0.02721 -0.02528 0.94532 D4 -1.06058 -0.00005 -0.00167 0.00097 -0.00070 -1.06129 D5 1.07797 0.00003 -0.00174 0.00165 -0.00009 1.07788 D6 -3.13261 0.00002 -0.00178 0.00147 -0.00030 -3.13291 D7 3.02577 0.00079 0.00461 0.02162 0.02619 3.05196 D8 -0.21104 0.00115 0.00434 0.02577 0.03015 -0.18088 D9 3.14037 0.00006 -0.01033 0.01370 0.00343 -3.13939 D10 1.01179 0.00070 -0.00983 0.02297 0.01322 1.02501 D11 -1.08226 0.00031 -0.01381 0.01580 0.00209 -1.08016 D12 1.13005 -0.00020 -0.00214 0.02097 0.01873 1.14878 D13 -0.99852 0.00044 -0.00164 0.03025 0.02852 -0.97000 D14 -3.09258 0.00006 -0.00562 0.02308 0.01740 -3.07517 D15 1.02312 -0.00030 -0.01199 -0.00182 -0.01382 1.00929 D16 -3.13062 -0.00014 -0.01242 0.00002 -0.01242 3.14014 D17 -1.12171 -0.00013 -0.01193 0.00030 -0.01165 -1.13336 D18 -3.13910 0.00022 -0.01295 -0.00537 -0.01831 3.12577 D19 -1.00966 0.00039 -0.01339 -0.00353 -0.01691 -1.02657 D20 0.99926 0.00040 -0.01290 -0.00325 -0.01615 0.98311 D21 -1.01662 -0.00029 -0.00680 -0.00405 -0.01085 -1.02747 D22 1.11283 -0.00012 -0.00724 -0.00221 -0.00945 1.10338 D23 3.12174 -0.00011 -0.00675 -0.00193 -0.00868 3.11306 D24 -1.76376 -0.00082 -0.03791 -0.13151 -0.16944 -1.93320 D25 1.27923 -0.00036 -0.03773 -0.12644 -0.16421 1.11501 D26 2.39208 -0.00042 -0.03556 -0.12528 -0.16082 2.23127 D27 -0.84811 0.00005 -0.03538 -0.12020 -0.15559 -1.00370 D28 0.28917 -0.00026 -0.03873 -0.12522 -0.16392 0.12526 D29 -2.95102 0.00021 -0.03856 -0.12014 -0.15869 -3.10971 D30 3.13488 0.00018 -0.00448 0.00383 -0.00065 3.13424 D31 1.01473 0.00005 -0.00463 0.00077 -0.00385 1.01087 D32 -1.02413 -0.00003 -0.00438 0.00031 -0.00407 -1.02820 D33 1.05670 0.00015 -0.00419 0.00362 -0.00056 1.05614 D34 -1.06346 0.00002 -0.00433 0.00056 -0.00377 -1.06723 D35 -3.10231 -0.00006 -0.00409 0.00011 -0.00398 -3.10630 D36 -1.05981 0.00008 -0.00329 0.00294 -0.00034 -1.06015 D37 3.10322 -0.00004 -0.00343 -0.00012 -0.00354 3.09968 D38 1.06437 -0.00012 -0.00319 -0.00057 -0.00376 1.06060 Item Value Threshold Converged? Maximum Force 0.002809 0.002500 NO RMS Force 0.000596 0.001667 YES Maximum Displacement 0.269649 0.010000 NO RMS Displacement 0.070513 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 6.392714 0.000000 3 O 5.642513 2.220403 0.000000 4 N 4.790838 3.412299 2.984356 0.000000 5 C 4.296249 2.470367 2.405032 1.478927 0.000000 6 C 1.976466 4.874644 4.419684 2.963786 2.552726 7 C 2.867088 3.586089 2.975223 2.470608 1.535352 8 C 1.966606 7.815706 7.224051 5.661545 5.512986 9 C 5.367007 1.353536 1.208991 2.465048 1.532548 10 H 6.281060 0.971140 3.011204 3.461429 2.441750 11 H 5.778735 3.280555 3.240446 1.021058 2.061355 12 H 4.903461 3.741448 2.670793 1.022162 2.032123 13 H 4.602255 2.565858 3.289206 2.082206 1.099915 14 H 2.539437 4.968442 4.991304 3.344090 2.822234 15 H 2.544253 5.285856 4.657692 2.647060 2.821089 16 H 2.997500 3.547808 3.232456 3.413455 2.158069 17 H 3.019524 3.962330 2.683224 2.736692 2.148876 18 H 2.557145 7.952110 7.230744 5.394428 5.534237 19 H 2.559238 7.815480 7.532262 5.801162 5.584179 20 H 2.508700 8.729154 8.044606 6.676198 6.480452 6 7 8 9 10 6 C 0.000000 7 C 1.528011 0.000000 8 C 2.964973 4.355795 0.000000 9 C 3.893451 2.514442 6.831472 0.000000 10 H 4.682866 3.594201 7.566516 1.914629 0.000000 11 H 3.898581 3.361721 6.579463 2.656918 3.310746 12 H 3.325658 2.685722 5.890483 2.596965 4.028238 13 H 2.779141 2.158190 5.622403 2.184991 2.109208 14 H 1.094767 2.176269 3.117197 4.234131 4.564931 15 H 1.090720 2.172220 3.029431 4.222663 5.146479 16 H 2.161396 1.098255 4.676663 2.729285 3.504505 17 H 2.171014 1.096377 4.635150 2.698981 4.214856 18 H 3.114204 4.525797 1.091651 6.895263 7.749526 19 H 3.125766 4.582356 1.091761 6.973680 7.435561 20 H 3.934217 5.219019 1.091936 7.727155 8.507955 11 12 13 14 15 11 H 0.000000 12 H 1.628043 0.000000 13 H 2.379573 2.919220 0.000000 14 H 4.117583 3.961886 2.601214 0.000000 15 H 3.578960 2.925272 3.152063 1.777668 0.000000 16 H 4.190840 3.667100 2.497237 2.518867 3.073868 17 H 3.660618 2.521962 3.054342 3.084442 2.525237 18 H 6.285018 5.552698 5.726455 3.404198 2.782785 19 H 6.637695 6.206200 5.477496 2.883658 3.291952 20 H 7.617628 6.834259 6.626182 4.122350 4.048401 16 17 18 19 20 16 H 0.000000 17 H 1.755449 0.000000 18 H 5.074087 4.699868 0.000000 19 H 4.823730 5.089161 1.796699 0.000000 20 H 5.431659 5.393210 1.782498 1.782255 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.276848 -0.535525 -0.061547 2 8 0 -4.032128 -0.445721 0.965855 3 8 0 -3.263724 -0.884529 -1.070612 4 7 0 -1.911206 1.731146 -0.585508 5 6 0 -1.869944 0.534015 0.281901 6 6 0 0.682301 0.582953 0.274375 7 6 0 -0.574592 -0.252121 0.034188 8 6 0 3.631875 0.869304 0.179067 9 6 0 -3.086735 -0.354523 0.001502 10 1 0 -3.705944 -0.040157 1.785755 11 1 0 -2.773435 2.250786 -0.414937 12 1 0 -1.973145 1.403698 -1.551819 13 1 0 -1.873289 0.894779 1.320963 14 1 0 0.727549 0.937397 1.309187 15 1 0 0.713283 1.443726 -0.394788 16 1 0 -0.562965 -1.134603 0.687835 17 1 0 -0.593474 -0.632376 -0.993961 18 1 0 3.482721 1.665225 -0.553030 19 1 0 3.590182 1.265834 1.195417 20 1 0 4.603510 0.399755 0.012408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9998944 0.3750500 0.3585487 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8124899388 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.72805660 A.U. after 14 cycles Convg = 0.9998D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005135757 RMS 0.000884939 Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 4.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00029 0.00227 0.00230 0.00233 0.00297 Eigenvalues --- 0.00682 0.01929 0.03470 0.04564 0.04718 Eigenvalues --- 0.04965 0.04994 0.05370 0.05520 0.05571 Eigenvalues --- 0.06689 0.08349 0.09765 0.10238 0.11094 Eigenvalues --- 0.12264 0.13605 0.14900 0.15106 0.15305 Eigenvalues --- 0.15773 0.16001 0.16005 0.16029 0.16117 Eigenvalues --- 0.16300 0.18408 0.21790 0.22433 0.24829 Eigenvalues --- 0.25231 0.27584 0.28070 0.29953 0.34368 Eigenvalues --- 0.34410 0.34516 0.34535 0.34613 0.34634 Eigenvalues --- 0.34704 0.34748 0.35559 0.39164 0.43931 Eigenvalues --- 0.44170 0.69375 0.90224 1.006771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.61625 -0.41810 -0.95259 0.65868 0.09575 Cosine: 0.864 > 0.670 Length: 1.296 GDIIS step was calculated using 5 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.07842560 RMS(Int)= 0.02235074 Iteration 2 RMS(Cart)= 0.03916257 RMS(Int)= 0.00100007 Iteration 3 RMS(Cart)= 0.00141684 RMS(Int)= 0.00015554 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00015554 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015554 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73498 0.00010 0.00038 0.00105 0.00143 3.73640 R2 3.71635 0.00002 0.00003 -0.00015 -0.00012 3.71623 R3 2.55781 0.00514 -0.00931 -0.01626 -0.02557 2.53224 R4 1.83519 0.00040 0.00577 0.00684 0.01261 1.84780 R5 2.28466 -0.00108 -0.00018 0.00222 0.00205 2.28671 R6 2.79477 -0.00361 -0.00050 -0.00503 -0.00552 2.78924 R7 1.92952 -0.00070 -0.00035 0.00047 0.00012 1.92964 R8 1.93161 -0.00052 0.00023 0.00071 0.00093 1.93254 R9 2.90140 0.00124 0.00193 0.00469 0.00661 2.90801 R10 2.89610 0.00297 0.00714 0.00807 0.01521 2.91130 R11 2.07854 -0.00005 0.00065 -0.00001 0.00064 2.07918 R12 2.88752 -0.00015 -0.00086 -0.00158 -0.00245 2.88508 R13 2.06881 -0.00008 0.00032 -0.00003 0.00029 2.06909 R14 2.06116 0.00005 -0.00033 0.00015 -0.00018 2.06098 R15 2.07540 -0.00006 -0.00020 0.00173 0.00154 2.07694 R16 2.07185 0.00014 0.00048 0.00017 0.00065 2.07250 R17 2.06292 -0.00002 -0.00007 -0.00007 -0.00014 2.06278 R18 2.06313 -0.00007 -0.00012 -0.00016 -0.00027 2.06286 R19 2.06346 0.00000 0.00006 0.00003 0.00008 2.06355 A1 1.70201 -0.00029 0.00053 0.00118 0.00171 1.70372 A2 1.91641 0.00105 -0.00119 0.00012 -0.00107 1.91534 A3 1.91509 0.00049 0.00448 -0.00919 -0.00446 1.91063 A4 1.87219 0.00068 0.00129 -0.01206 -0.01050 1.86169 A5 1.84397 -0.00018 -0.00155 -0.00677 -0.00770 1.83627 A6 1.92130 -0.00038 -0.00249 -0.00666 -0.00893 1.91237 A7 1.91755 0.00126 0.01145 0.01296 0.02430 1.94184 A8 1.86344 0.00011 0.00119 0.00163 0.00268 1.86612 A9 1.92141 -0.00080 -0.00677 -0.01217 -0.01875 1.90267 A10 1.89961 0.00036 0.00226 0.00056 0.00291 1.90251 A11 1.93970 -0.00053 -0.00574 0.00392 -0.00197 1.93773 A12 1.90460 0.00078 0.00091 0.00091 0.00182 1.90642 A13 1.88654 -0.00029 -0.00061 0.00070 0.00011 1.88665 A14 1.89590 -0.00027 -0.00063 -0.00032 -0.00096 1.89494 A15 1.93855 -0.00013 0.00037 -0.00103 -0.00065 1.93790 A16 1.93716 -0.00039 -0.00096 -0.00137 -0.00234 1.93482 A17 1.89993 0.00028 0.00090 0.00117 0.00206 1.90200 A18 1.97013 -0.00012 -0.00166 -0.00311 -0.00478 1.96534 A19 1.90110 0.00001 0.00229 0.00466 0.00695 1.90805 A20 1.89057 0.00008 -0.00045 -0.00207 -0.00254 1.88803 A21 1.91439 0.00011 0.00115 0.00224 0.00339 1.91778 A22 1.92956 -0.00011 -0.00038 -0.00300 -0.00340 1.92616 A23 1.85420 0.00004 -0.00088 0.00163 0.00075 1.85495 A24 1.92264 -0.00006 0.00000 -0.00073 -0.00072 1.92192 A25 1.92521 0.00009 0.00003 0.00058 0.00061 1.92581 A26 1.86216 -0.00010 -0.00118 -0.00115 -0.00233 1.85983 A27 1.93294 0.00001 0.00067 0.00069 0.00135 1.93430 A28 1.91001 0.00005 0.00019 0.00033 0.00051 1.91052 A29 1.90948 0.00001 0.00024 0.00022 0.00045 1.90993 A30 2.09442 0.00089 0.00442 0.00539 0.00942 2.10384 A31 2.05247 -0.00145 0.00099 0.01402 0.01461 2.06708 A32 2.13252 0.00067 -0.00400 -0.01661 -0.02102 2.11150 D1 3.05945 -0.00008 -0.02193 -0.01042 -0.03236 3.02710 D2 -1.11357 0.00005 -0.02131 -0.01071 -0.03201 -1.14558 D3 0.94532 0.00008 -0.02091 -0.00910 -0.03002 0.91530 D4 -1.06129 -0.00000 0.00412 0.00569 0.00982 -1.05147 D5 1.07788 0.00003 0.00498 0.00646 0.01144 1.08933 D6 -3.13291 0.00003 0.00459 0.00636 0.01095 -3.12196 D7 3.05196 0.00025 0.03252 0.04195 0.07395 3.12591 D8 -0.18088 0.00156 0.04829 0.07479 0.12361 -0.05728 D9 -3.13939 0.00023 0.03298 0.02071 0.05345 -3.08594 D10 1.02501 0.00066 0.03533 0.03176 0.06700 1.09201 D11 -1.08016 0.00052 0.03513 0.01875 0.05367 -1.02650 D12 1.14878 -0.00017 0.03031 0.03973 0.07016 1.21894 D13 -0.97000 0.00026 0.03266 0.05077 0.08370 -0.88630 D14 -3.07517 0.00013 0.03246 0.03777 0.07037 -3.00480 D15 1.00929 -0.00023 0.02045 -0.00318 0.01722 1.02651 D16 3.14014 -0.00016 0.02243 0.00091 0.02328 -3.11976 D17 -1.13336 -0.00007 0.02235 0.00419 0.02647 -1.10689 D18 3.12577 0.00057 0.02880 0.00076 0.02961 -3.12781 D19 -1.02657 0.00064 0.03078 0.00485 0.03567 -0.99090 D20 0.98311 0.00073 0.03070 0.00812 0.03886 1.02197 D21 -1.02747 -0.00035 0.01903 -0.00170 0.01736 -1.01011 D22 1.10338 -0.00028 0.02101 0.00239 0.02342 1.12680 D23 3.11306 -0.00019 0.02094 0.00566 0.02661 3.13967 D24 -1.93320 -0.00123 -0.01268 -0.30243 -0.31508 -2.24828 D25 1.11501 0.00012 0.00437 -0.26755 -0.26349 0.85153 D26 2.23127 -0.00106 -0.01284 -0.29468 -0.30731 1.92396 D27 -1.00370 0.00029 0.00421 -0.25980 -0.25571 -1.25941 D28 0.12526 -0.00063 -0.00782 -0.28985 -0.29740 -0.17214 D29 -3.10971 0.00072 0.00924 -0.25497 -0.24580 2.92767 D30 3.13424 0.00008 0.00321 0.00610 0.00929 -3.13965 D31 1.01087 0.00006 0.00059 0.00064 0.00123 1.01211 D32 -1.02820 0.00002 0.00121 -0.00091 0.00029 -1.02791 D33 1.05614 0.00002 0.00313 0.00528 0.00841 1.06454 D34 -1.06723 0.00000 0.00052 -0.00017 0.00034 -1.06688 D35 -3.10630 -0.00004 0.00113 -0.00173 -0.00060 -3.10689 D36 -1.06015 0.00000 0.00240 0.00543 0.00783 -1.05232 D37 3.09968 -0.00001 -0.00021 -0.00002 -0.00023 3.09944 D38 1.06060 -0.00005 0.00040 -0.00158 -0.00117 1.05943 Item Value Threshold Converged? Maximum Force 0.005136 0.002500 NO RMS Force 0.000885 0.001667 YES Maximum Displacement 0.513284 0.010000 NO RMS Displacement 0.115116 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 6.208315 0.000000 3 O 5.756300 2.215365 0.000000 4 N 4.779032 3.560568 2.893235 0.000000 5 C 4.298562 2.476898 2.399356 1.476003 0.000000 6 C 1.977220 4.762816 4.480693 2.959009 2.550507 7 C 2.868570 3.445811 3.060969 2.463399 1.538851 8 C 1.966543 7.687009 7.293831 5.640194 5.510988 9 C 5.360301 1.340005 1.210074 2.490187 1.540594 10 H 6.035593 0.977813 3.012209 3.631208 2.443622 11 H 5.755925 3.549502 3.137521 1.021120 2.055734 12 H 4.945216 3.829694 2.525723 1.022655 2.022434 13 H 4.604552 2.584748 3.279905 2.081937 1.100254 14 H 2.540313 4.853917 5.038793 3.352362 2.821484 15 H 2.544110 5.244669 4.681221 2.634290 2.811509 16 H 3.003170 3.299808 3.355888 3.411645 2.166866 17 H 3.018330 3.840494 2.794600 2.713954 2.150298 18 H 2.556464 7.853138 7.257027 5.355244 5.514556 19 H 2.559557 7.709783 7.611020 5.798329 5.598549 20 H 2.506761 8.575848 8.125975 6.650431 6.477662 6 7 8 9 10 6 C 0.000000 7 C 1.526717 0.000000 8 C 2.967711 4.355638 0.000000 9 C 3.888165 2.507255 6.826182 0.000000 10 H 4.526095 3.412643 7.390355 1.907059 0.000000 11 H 3.874422 3.354723 6.534928 2.712040 3.612061 12 H 3.373706 2.702451 5.928619 2.581013 4.134447 13 H 2.771222 2.163658 5.624260 2.190935 2.132816 14 H 1.094918 2.174773 3.139215 4.223928 4.401521 15 H 1.090625 2.169326 3.015762 4.224248 5.077612 16 H 2.163343 1.099070 4.691732 2.706136 3.194305 17 H 2.167674 1.096720 4.619321 2.702217 4.061406 18 H 3.111019 4.511271 1.091576 6.876801 7.616314 19 H 3.135666 4.596819 1.091617 6.984820 7.281988 20 H 3.935574 5.217013 1.091981 7.718608 8.303215 11 12 13 14 15 11 H 0.000000 12 H 1.623716 0.000000 13 H 2.355931 2.911562 0.000000 14 H 4.094792 4.011675 2.593995 0.000000 15 H 3.542533 2.986426 3.130553 1.779025 0.000000 16 H 4.191254 3.671555 2.518408 2.520421 3.074133 17 H 3.653778 2.524443 3.057813 3.081848 2.518859 18 H 6.221325 5.578514 5.709933 3.424399 2.763637 19 H 6.605150 6.258199 5.495865 2.915024 3.280588 20 H 7.571685 6.865842 6.630225 4.142810 4.034579 16 17 18 19 20 16 H 0.000000 17 H 1.756871 0.000000 18 H 5.074004 4.666202 0.000000 19 H 4.856553 5.088116 1.797359 0.000000 20 H 5.445632 5.374105 1.782797 1.782459 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.259972 -0.528213 -0.154656 2 8 0 -3.844920 -0.871324 0.920400 3 8 0 -3.398572 -0.448889 -1.208019 4 7 0 -1.886989 1.842898 -0.294981 5 6 0 -1.874631 0.524681 0.368900 6 6 0 0.675849 0.527071 0.380441 7 6 0 -0.589643 -0.231879 -0.011209 8 6 0 3.628121 0.814086 0.285451 9 6 0 -3.095136 -0.320035 -0.043715 10 1 0 -3.450079 -0.682103 1.794707 11 1 0 -2.713745 2.364701 -0.000225 12 1 0 -2.022379 1.667263 -1.293302 13 1 0 -1.872659 0.712147 1.453064 14 1 0 0.721155 0.683292 1.463209 15 1 0 0.718381 1.495341 -0.119667 16 1 0 -0.595181 -1.221360 0.467175 17 1 0 -0.606580 -0.413143 -1.092713 18 1 0 3.466857 1.720699 -0.300710 19 1 0 3.612818 1.035138 1.354343 20 1 0 4.591847 0.375139 0.019029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8833051 0.3790684 0.3623072 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.3721404641 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.72884234 A.U. after 15 cycles Convg = 0.7857D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013191504 RMS 0.001753439 Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 7.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00220 0.00231 0.00238 0.00292 Eigenvalues --- 0.00613 0.01972 0.03491 0.04598 0.04729 Eigenvalues --- 0.04957 0.05015 0.05311 0.05439 0.05549 Eigenvalues --- 0.06541 0.08305 0.09764 0.10254 0.11099 Eigenvalues --- 0.12222 0.13601 0.14793 0.15020 0.15170 Eigenvalues --- 0.15832 0.16001 0.16004 0.16023 0.16178 Eigenvalues --- 0.16510 0.18685 0.21443 0.22426 0.25142 Eigenvalues --- 0.25841 0.27465 0.27932 0.30158 0.33364 Eigenvalues --- 0.34382 0.34418 0.34527 0.34586 0.34619 Eigenvalues --- 0.34635 0.34704 0.34749 0.39468 0.43930 Eigenvalues --- 0.43994 0.66185 0.99744 1.161261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.24959 -0.24959 Cosine: 0.987 > 0.970 Length: 1.112 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.07986232 RMS(Int)= 0.04851762 Iteration 2 RMS(Cart)= 0.08228277 RMS(Int)= 0.00462426 Iteration 3 RMS(Cart)= 0.00701020 RMS(Int)= 0.00020005 Iteration 4 RMS(Cart)= 0.00003993 RMS(Int)= 0.00019768 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019768 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73640 0.00002 0.00034 0.00167 0.00201 3.73841 R2 3.71623 0.00017 -0.00003 0.00092 0.00089 3.71711 R3 2.53224 0.01319 -0.00609 -0.00528 -0.01137 2.52087 R4 1.84780 -0.00553 0.00300 0.01051 0.01352 1.86131 R5 2.28671 -0.00099 0.00049 -0.00148 -0.00099 2.28572 R6 2.78924 -0.00504 -0.00132 -0.01955 -0.02086 2.76838 R7 1.92964 -0.00072 0.00003 -0.00149 -0.00147 1.92817 R8 1.93254 -0.00053 0.00022 -0.00014 0.00008 1.93262 R9 2.90801 0.00176 0.00157 0.01103 0.01260 2.92061 R10 2.91130 0.00014 0.00362 0.01902 0.02264 2.93394 R11 2.07918 -0.00011 0.00015 0.00063 0.00078 2.07996 R12 2.88508 0.00042 -0.00058 -0.00238 -0.00296 2.88212 R13 2.06909 -0.00021 0.00007 -0.00000 0.00006 2.06916 R14 2.06098 -0.00009 -0.00004 -0.00036 -0.00040 2.06058 R15 2.07694 -0.00032 0.00037 0.00077 0.00114 2.07808 R16 2.07250 0.00013 0.00015 0.00076 0.00091 2.07341 R17 2.06278 -0.00000 -0.00003 -0.00021 -0.00024 2.06254 R18 2.06286 -0.00004 -0.00006 -0.00036 -0.00043 2.06243 R19 2.06355 -0.00001 0.00002 0.00010 0.00012 2.06366 A1 1.70372 -0.00039 0.00041 0.00033 0.00074 1.70445 A2 1.91534 0.00185 -0.00025 -0.00005 -0.00030 1.91504 A3 1.91063 0.00002 -0.00106 -0.00349 -0.00457 1.90605 A4 1.86169 0.00099 -0.00250 -0.00093 -0.00345 1.85824 A5 1.83627 -0.00009 -0.00183 -0.00383 -0.00572 1.83055 A6 1.91237 0.00085 -0.00213 -0.00086 -0.00269 1.90968 A7 1.94184 -0.00022 0.00578 0.02287 0.02856 1.97040 A8 1.86612 0.00042 0.00064 0.01219 0.01277 1.87889 A9 1.90267 -0.00037 -0.00446 -0.02556 -0.03005 1.87262 A10 1.90251 -0.00036 0.00069 0.00076 0.00119 1.90370 A11 1.93773 -0.00029 -0.00047 -0.00889 -0.00981 1.92792 A12 1.90642 0.00061 0.00043 0.00487 0.00531 1.91173 A13 1.88665 -0.00026 0.00003 -0.00170 -0.00168 1.88497 A14 1.89494 0.00003 -0.00023 -0.00030 -0.00052 1.89443 A15 1.93790 -0.00006 -0.00016 -0.00009 -0.00025 1.93765 A16 1.93482 -0.00059 -0.00056 -0.00719 -0.00775 1.92707 A17 1.90200 0.00028 0.00049 0.00452 0.00501 1.90701 A18 1.96534 0.00069 -0.00114 -0.00466 -0.00583 1.95951 A19 1.90805 -0.00031 0.00165 0.00637 0.00804 1.91609 A20 1.88803 -0.00010 -0.00060 -0.00337 -0.00403 1.88400 A21 1.91778 -0.00025 0.00081 0.00433 0.00515 1.92293 A22 1.92616 -0.00030 -0.00081 -0.00358 -0.00444 1.92172 A23 1.85495 0.00024 0.00018 0.00122 0.00142 1.85637 A24 1.92192 -0.00001 -0.00017 -0.00106 -0.00123 1.92069 A25 1.92581 0.00008 0.00014 0.00108 0.00123 1.92704 A26 1.85983 0.00009 -0.00055 -0.00271 -0.00327 1.85656 A27 1.93430 -0.00007 0.00032 0.00160 0.00192 1.93622 A28 1.91052 -0.00003 0.00012 0.00044 0.00056 1.91108 A29 1.90993 -0.00006 0.00011 0.00049 0.00060 1.91053 A30 2.10384 -0.00015 0.00224 0.01008 0.01145 2.11529 A31 2.06708 -0.00312 0.00348 -0.00204 0.00058 2.06766 A32 2.11150 0.00333 -0.00500 -0.00583 -0.01168 2.09982 D1 3.02710 -0.00004 -0.00770 -0.00263 -0.01034 3.01676 D2 -1.14558 0.00009 -0.00762 -0.00089 -0.00851 -1.15409 D3 0.91530 0.00030 -0.00715 0.00338 -0.00377 0.91154 D4 -1.05147 -0.00000 0.00234 -0.01190 -0.00956 -1.06103 D5 1.08933 -0.00005 0.00273 -0.00987 -0.00715 1.08218 D6 -3.12196 -0.00002 0.00261 -0.01028 -0.00768 -3.12964 D7 3.12591 -0.00064 0.01761 0.07255 0.08971 -3.06757 D8 -0.05728 0.00110 0.02943 0.13239 0.16228 0.10500 D9 -3.08594 0.00027 0.01273 0.07082 0.08357 -3.00237 D10 1.09201 0.00032 0.01595 0.08865 0.10477 1.19678 D11 -1.02650 0.00054 0.01278 0.07815 0.09078 -0.93571 D12 1.21894 -0.00014 0.01670 0.07743 0.09412 1.31306 D13 -0.88630 -0.00009 0.01993 0.09525 0.11532 -0.77098 D14 -3.00480 0.00013 0.01676 0.08475 0.10133 -2.90347 D15 1.02651 0.00037 0.00410 0.02965 0.03372 1.06023 D16 -3.11976 0.00030 0.00554 0.03658 0.04208 -3.07768 D17 -1.10689 0.00037 0.00630 0.03957 0.04581 -1.06108 D18 -3.12781 0.00039 0.00705 0.04111 0.04821 -3.07960 D19 -0.99090 0.00032 0.00849 0.04804 0.05657 -0.93432 D20 1.02197 0.00039 0.00925 0.05103 0.06030 1.08228 D21 -1.01011 -0.00040 0.00413 0.01505 0.01920 -0.99092 D22 1.12680 -0.00048 0.00558 0.02198 0.02756 1.15436 D23 3.13967 -0.00041 0.00634 0.02496 0.03129 -3.11222 D24 -2.24828 -0.00116 -0.07502 -0.35448 -0.42943 -2.67772 D25 0.85153 0.00050 -0.06274 -0.29397 -0.35696 0.49457 D26 1.92396 -0.00183 -0.07317 -0.35106 -0.42382 1.50014 D27 -1.25941 -0.00017 -0.06089 -0.29055 -0.35134 -1.61076 D28 -0.17214 -0.00097 -0.07081 -0.33003 -0.40085 -0.57299 D29 2.92767 0.00069 -0.05853 -0.26952 -0.32837 2.59930 D30 -3.13965 -0.00009 0.00221 0.02323 0.02543 -3.11422 D31 1.01211 0.00001 0.00029 0.01514 0.01544 1.02754 D32 -1.02791 0.00004 0.00007 0.01319 0.01327 -1.01463 D33 1.06454 -0.00012 0.00200 0.02229 0.02428 1.08882 D34 -1.06688 -0.00002 0.00008 0.01421 0.01429 -1.05260 D35 -3.10689 0.00002 -0.00014 0.01225 0.01212 -3.09477 D36 -1.05232 -0.00003 0.00186 0.02151 0.02336 -1.02895 D37 3.09944 0.00007 -0.00006 0.01343 0.01337 3.11281 D38 1.05943 0.00010 -0.00028 0.01147 0.01120 1.07063 Item Value Threshold Converged? Maximum Force 0.013192 0.002500 NO RMS Force 0.001753 0.001667 NO Maximum Displacement 0.829405 0.010000 NO RMS Displacement 0.158878 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 5.906627 0.000000 3 O 5.948077 2.216776 0.000000 4 N 4.772384 3.692687 2.810714 0.000000 5 C 4.305659 2.482838 2.401881 1.464964 0.000000 6 C 1.978283 4.565603 4.597437 2.968183 2.549795 7 C 2.873561 3.212416 3.204411 2.457665 1.545521 8 C 1.967012 7.451922 7.440877 5.636608 5.509014 9 C 5.351590 1.333987 1.209549 2.515234 1.552575 10 H 5.635947 0.984965 3.016784 3.791258 2.448789 11 H 5.726520 3.848068 3.025849 1.020344 2.042258 12 H 5.016970 3.878174 2.410139 1.022699 2.010352 13 H 4.613697 2.650987 3.238775 2.082188 1.100669 14 H 2.539948 4.677219 5.118002 3.388223 2.829001 15 H 2.544523 5.124566 4.762933 2.628066 2.790798 16 H 3.022535 2.925316 3.513929 3.408220 2.179087 17 H 3.013708 3.611074 3.007324 2.685297 2.153473 18 H 2.555833 7.670059 7.383275 5.346435 5.506155 19 H 2.560795 7.493428 7.731777 5.805365 5.598126 20 H 2.504540 8.305083 8.294914 6.643029 6.476472 6 7 8 9 10 6 C 0.000000 7 C 1.525151 0.000000 8 C 2.969821 4.357928 0.000000 9 C 3.879230 2.495133 6.819200 0.000000 10 H 4.256307 3.112253 7.071661 1.906974 0.000000 11 H 3.847399 3.345376 6.486633 2.783821 3.949681 12 H 3.457927 2.739467 6.018350 2.561236 4.207491 13 H 2.762550 2.170695 5.617781 2.194704 2.231857 14 H 1.094952 2.173239 3.145091 4.209912 4.151554 15 H 1.090414 2.162214 3.015569 4.220393 4.909574 16 H 2.166167 1.099673 4.709002 2.665634 2.714420 17 H 2.163438 1.097203 4.611723 2.708161 3.779679 18 H 3.117424 4.512501 1.091448 6.875096 7.365739 19 H 3.134694 4.598498 1.091392 6.974697 6.984685 20 H 3.936240 5.218625 1.092043 7.709644 7.940778 11 12 13 14 15 11 H 0.000000 12 H 1.619581 0.000000 13 H 2.320611 2.902357 0.000000 14 H 4.079326 4.101236 2.594222 0.000000 15 H 3.491557 3.084492 3.092981 1.782057 0.000000 16 H 4.187699 3.686163 2.543353 2.518323 3.072241 17 H 3.645607 2.547512 3.061803 3.078555 2.511282 18 H 6.165338 5.673148 5.693266 3.438590 2.768774 19 H 6.557547 6.349554 5.490645 2.918619 3.274536 20 H 7.524048 6.951990 6.626584 4.144944 4.035633 16 17 18 19 20 16 H 0.000000 17 H 1.758674 0.000000 18 H 5.088472 4.656313 0.000000 19 H 4.873622 5.080830 1.798258 0.000000 20 H 5.462427 5.365919 1.783093 1.782705 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.240605 -0.497906 -0.243292 2 8 0 -3.529199 -1.307676 0.727215 3 8 0 -3.628927 -0.054510 -1.098634 4 7 0 -1.883383 1.898196 -0.078768 5 6 0 -1.883618 0.529890 0.444546 6 6 0 0.665545 0.474140 0.455219 7 6 0 -0.610171 -0.203483 -0.034130 8 6 0 3.619877 0.764243 0.368038 9 6 0 -3.103397 -0.300954 -0.037458 10 1 0 -3.030635 -1.313815 1.576657 11 1 0 -2.651983 2.419417 0.343944 12 1 0 -2.126255 1.829612 -1.069839 13 1 0 -1.870908 0.592781 1.543343 14 1 0 0.720184 0.465504 1.548773 15 1 0 0.708803 1.504505 0.100990 16 1 0 -0.635731 -1.250687 0.300521 17 1 0 -0.626843 -0.228991 -1.130910 18 1 0 3.460777 1.742551 -0.088971 19 1 0 3.613632 0.836818 1.456996 20 1 0 4.577666 0.358212 0.035866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7839469 0.3867779 0.3645307 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 696.2828204958 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.72986944 A.U. after 15 cycles Convg = 0.8786D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016485007 RMS 0.002545254 Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.24D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00068 0.00195 0.00231 0.00238 0.00286 Eigenvalues --- 0.00454 0.01766 0.03513 0.04494 0.04747 Eigenvalues --- 0.04930 0.05012 0.05145 0.05555 0.05591 Eigenvalues --- 0.06381 0.08252 0.09762 0.10277 0.11107 Eigenvalues --- 0.12156 0.13377 0.13980 0.14948 0.15138 Eigenvalues --- 0.15673 0.16001 0.16006 0.16020 0.16177 Eigenvalues --- 0.16680 0.18659 0.20686 0.22424 0.23893 Eigenvalues --- 0.25163 0.27494 0.27753 0.30366 0.33661 Eigenvalues --- 0.34405 0.34467 0.34527 0.34580 0.34620 Eigenvalues --- 0.34634 0.34705 0.34753 0.39870 0.43902 Eigenvalues --- 0.43941 0.61403 0.97881 1.011931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15580 -0.15580 Cosine: 0.986 > 0.970 Length: 1.014 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.07701675 RMS(Int)= 0.00381203 Iteration 2 RMS(Cart)= 0.00429272 RMS(Int)= 0.00032049 Iteration 3 RMS(Cart)= 0.00001721 RMS(Int)= 0.00032025 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73841 -0.00010 0.00031 0.00152 0.00183 3.74025 R2 3.71711 0.00008 0.00014 0.00102 0.00116 3.71827 R3 2.52087 0.01649 -0.00177 0.04892 0.04715 2.56802 R4 1.86131 -0.01136 0.00211 0.00205 0.00415 1.86547 R5 2.28572 -0.00023 -0.00015 -0.01100 -0.01116 2.27456 R6 2.76838 -0.00361 -0.00325 -0.04283 -0.04608 2.72230 R7 1.92817 -0.00035 -0.00023 -0.00633 -0.00656 1.92161 R8 1.93262 -0.00051 0.00001 -0.00490 -0.00488 1.92774 R9 2.92061 0.00189 0.00196 0.01446 0.01642 2.93704 R10 2.93394 -0.00408 0.00353 0.02608 0.02961 2.96355 R11 2.07996 -0.00034 0.00012 0.00023 0.00035 2.08032 R12 2.88212 0.00099 -0.00046 -0.00209 -0.00255 2.87957 R13 2.06916 -0.00023 0.00001 -0.00046 -0.00045 2.06871 R14 2.06058 0.00005 -0.00006 0.00122 0.00115 2.06174 R15 2.07808 -0.00068 0.00018 -0.00344 -0.00326 2.07482 R16 2.07341 0.00017 0.00014 0.00118 0.00132 2.07473 R17 2.06254 0.00002 -0.00004 -0.00026 -0.00029 2.06224 R18 2.06243 0.00008 -0.00007 -0.00025 -0.00032 2.06211 R19 2.06366 -0.00004 0.00002 0.00004 0.00006 2.06372 A1 1.70445 -0.00059 0.00011 -0.00502 -0.00490 1.69955 A2 1.91504 0.00183 -0.00005 0.00364 0.00359 1.91863 A3 1.90605 0.00000 -0.00071 0.01976 0.01858 1.92464 A4 1.85824 0.00153 -0.00054 0.04048 0.03946 1.89770 A5 1.83055 -0.00040 -0.00089 0.01141 0.00950 1.84005 A6 1.90968 0.00180 -0.00042 0.01882 0.01840 1.92808 A7 1.97040 -0.00254 0.00445 0.02265 0.02730 1.99771 A8 1.87889 0.00082 0.00199 0.02390 0.02618 1.90506 A9 1.87262 0.00178 -0.00468 -0.01256 -0.01789 1.85472 A10 1.90370 -0.00143 0.00018 -0.00618 -0.00716 1.89655 A11 1.92792 -0.00043 -0.00153 -0.04721 -0.04927 1.87865 A12 1.91173 0.00021 0.00083 0.01280 0.01364 1.92537 A13 1.88497 -0.00007 -0.00026 -0.00544 -0.00574 1.87923 A14 1.89443 0.00011 -0.00008 -0.00516 -0.00519 1.88924 A15 1.93765 -0.00001 -0.00004 0.00170 0.00165 1.93930 A16 1.92707 -0.00027 -0.00121 -0.01266 -0.01383 1.91323 A17 1.90701 0.00004 0.00078 0.00877 0.00955 1.91656 A18 1.95951 0.00134 -0.00091 -0.00617 -0.00712 1.95240 A19 1.91609 -0.00056 0.00125 0.00387 0.00512 1.92121 A20 1.88400 0.00004 -0.00063 0.00117 0.00046 1.88446 A21 1.92293 -0.00053 0.00080 0.01148 0.01231 1.93523 A22 1.92172 -0.00064 -0.00069 -0.00852 -0.00924 1.91248 A23 1.85637 0.00032 0.00022 -0.00185 -0.00159 1.85478 A24 1.92069 0.00014 -0.00019 -0.00090 -0.00109 1.91960 A25 1.92704 -0.00007 0.00019 0.00103 0.00122 1.92826 A26 1.85656 0.00042 -0.00051 -0.00168 -0.00219 1.85437 A27 1.93622 -0.00022 0.00030 0.00076 0.00106 1.93728 A28 1.91108 -0.00011 0.00009 0.00042 0.00050 1.91158 A29 1.91053 -0.00013 0.00009 0.00027 0.00037 1.91090 A30 2.11529 -0.00221 0.00178 0.00262 0.00363 2.11892 A31 2.06766 -0.00571 0.00009 -0.06055 -0.06129 2.00637 A32 2.09982 0.00790 -0.00182 0.05637 0.05368 2.15350 D1 3.01676 0.00004 -0.00161 0.00021 -0.00139 3.01537 D2 -1.15409 0.00011 -0.00133 0.00654 0.00520 -1.14889 D3 0.91154 0.00018 -0.00059 0.01110 0.01052 0.92206 D4 -1.06103 0.00015 -0.00149 -0.00826 -0.00975 -1.07078 D5 1.08218 -0.00008 -0.00111 -0.00721 -0.00832 1.07386 D6 -3.12964 -0.00003 -0.00120 -0.00731 -0.00851 -3.13815 D7 -3.06757 -0.00134 0.01398 0.04809 0.06284 -3.00473 D8 0.10500 -0.00040 0.02528 0.10476 0.12926 0.23426 D9 -3.00237 0.00086 0.01302 0.12762 0.14102 -2.86135 D10 1.19678 -0.00098 0.01632 0.11605 0.13262 1.32940 D11 -0.93571 0.00062 0.01414 0.14433 0.15869 -0.77702 D12 1.31306 0.00056 0.01466 0.08489 0.09937 1.41243 D13 -0.77098 -0.00128 0.01797 0.07331 0.09097 -0.68001 D14 -2.90347 0.00032 0.01579 0.10160 0.11704 -2.78643 D15 1.06023 0.00086 0.00525 0.04040 0.04572 1.10594 D16 -3.07768 0.00070 0.00656 0.05366 0.06027 -3.01741 D17 -1.06108 0.00079 0.00714 0.05417 0.06136 -0.99972 D18 -3.07960 -0.00005 0.00751 0.07143 0.07886 -3.00074 D19 -0.93432 -0.00021 0.00881 0.08469 0.09341 -0.84091 D20 1.08228 -0.00012 0.00940 0.08519 0.09450 1.17678 D21 -0.99092 -0.00034 0.00299 0.00436 0.00739 -0.98353 D22 1.15436 -0.00050 0.00429 0.01761 0.02194 1.17630 D23 -3.11222 -0.00040 0.00488 0.01812 0.02303 -3.08919 D24 -2.67772 0.00004 -0.06690 0.01325 -0.05375 -2.73147 D25 0.49457 0.00115 -0.05561 0.07036 0.01511 0.50968 D26 1.50014 -0.00186 -0.06603 -0.01558 -0.08134 1.41880 D27 -1.61076 -0.00075 -0.05474 0.04153 -0.01248 -1.62323 D28 -0.57299 -0.00096 -0.06245 0.02581 -0.03750 -0.61049 D29 2.59930 0.00016 -0.05116 0.08292 0.03137 2.63066 D30 -3.11422 -0.00027 0.00396 0.06094 0.06491 -3.04932 D31 1.02754 -0.00010 0.00241 0.05198 0.05440 1.08194 D32 -1.01463 0.00022 0.00207 0.05247 0.05460 -0.96003 D33 1.08882 -0.00030 0.00378 0.05846 0.06221 1.15103 D34 -1.05260 -0.00013 0.00223 0.04950 0.05170 -1.00089 D35 -3.09477 0.00019 0.00189 0.04999 0.05190 -3.04287 D36 -1.02895 -0.00016 0.00364 0.05480 0.05841 -0.97055 D37 3.11281 0.00001 0.00208 0.04584 0.04790 -3.12247 D38 1.07063 0.00033 0.00175 0.04634 0.04810 1.11873 Item Value Threshold Converged? Maximum Force 0.016485 0.002500 NO RMS Force 0.002545 0.001667 NO Maximum Displacement 0.304894 0.010000 NO RMS Displacement 0.077743 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 5.824944 0.000000 3 O 6.003635 2.236097 0.000000 4 N 4.772546 3.701063 2.901926 0.000000 5 C 4.317466 2.470730 2.446549 1.440579 0.000000 6 C 1.979254 4.451051 4.659051 3.000571 2.549804 7 C 2.886807 3.135004 3.240473 2.461083 1.554213 8 C 1.967625 7.332383 7.510149 5.638096 5.495433 9 C 5.369678 1.358939 1.203646 2.530915 1.568245 10 H 5.577042 0.987164 3.033186 3.752707 2.423203 11 H 5.678696 3.938407 3.221055 1.016874 2.030881 12 H 5.114679 3.912538 2.509096 1.020115 2.014865 13 H 4.632182 2.574300 3.244231 2.080320 1.100856 14 H 2.536009 4.523504 5.164930 3.469567 2.856135 15 H 2.541642 5.020774 4.851731 2.633486 2.749147 16 H 3.079161 2.784164 3.464840 3.402333 2.189215 17 H 2.993916 3.609727 3.094490 2.670757 2.161934 18 H 2.555427 7.561301 7.473697 5.333876 5.474582 19 H 2.562201 7.339266 7.783229 5.826855 5.587059 20 H 2.503315 8.196151 8.364295 6.638182 6.467798 6 7 8 9 10 6 C 0.000000 7 C 1.523804 0.000000 8 C 2.964639 4.359499 0.000000 9 C 3.878260 2.498105 6.819203 0.000000 10 H 4.127146 3.054853 6.938642 1.932808 0.000000 11 H 3.813206 3.340453 6.398016 2.874249 3.944339 12 H 3.581001 2.820241 6.125760 2.582769 4.203402 13 H 2.752051 2.173141 5.597775 2.171985 2.122441 14 H 1.094712 2.173053 3.131127 4.200647 3.972971 15 H 1.091024 2.151465 3.010144 4.214284 4.761260 16 H 2.172580 1.097948 4.744109 2.622682 2.652212 17 H 2.156043 1.097901 4.597315 2.754887 3.793722 18 H 3.115607 4.512402 1.091292 6.875716 7.223122 19 H 3.124629 4.592852 1.091223 6.958921 6.811846 20 H 3.931333 5.223923 1.092075 7.716529 7.829181 11 12 13 14 15 11 H 0.000000 12 H 1.620664 0.000000 13 H 2.284055 2.903908 0.000000 14 H 4.080430 4.241458 2.615272 0.000000 15 H 3.406075 3.205562 3.029255 1.788379 0.000000 16 H 4.183860 3.734282 2.557041 2.509670 3.069485 17 H 3.654154 2.632042 3.065130 3.072673 2.509214 18 H 6.051354 5.776763 5.646748 3.431121 2.765873 19 H 6.478403 6.463411 5.472691 2.898693 3.266488 20 H 7.435405 7.054502 6.615188 4.129216 4.030831 16 17 18 19 20 16 H 0.000000 17 H 1.756804 0.000000 18 H 5.118098 4.648835 0.000000 19 H 4.893309 5.061656 1.798646 0.000000 20 H 5.507437 5.351269 1.783308 1.782823 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.241785 -0.483618 -0.271876 2 8 0 -3.422036 -1.317359 0.803291 3 8 0 -3.697622 -0.139086 -1.077096 4 7 0 -1.881192 1.915941 -0.129142 5 6 0 -1.888008 0.578063 0.404996 6 6 0 0.656722 0.434653 0.477658 7 6 0 -0.622729 -0.197794 -0.056189 8 6 0 3.604784 0.745195 0.437912 9 6 0 -3.119037 -0.289486 -0.032403 10 1 0 -2.940122 -1.209355 1.658034 11 1 0 -2.547966 2.498422 0.371018 12 1 0 -2.216079 1.885849 -1.092251 13 1 0 -1.889154 0.628229 1.504707 14 1 0 0.710986 0.354555 1.568087 15 1 0 0.697976 1.483890 0.181459 16 1 0 -0.694849 -1.250610 0.246908 17 1 0 -0.604578 -0.194272 -1.153935 18 1 0 3.447436 1.748157 0.037627 19 1 0 3.582093 0.751584 1.528881 20 1 0 4.568807 0.362759 0.095818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7261673 0.3870867 0.3656112 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.1855490044 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.72935814 A.U. after 13 cycles Convg = 0.5364D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014374222 RMS 0.002421469 Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.59D-01 RLast= 4.58D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00063 0.00229 0.00231 0.00238 0.00293 Eigenvalues --- 0.00712 0.02443 0.03558 0.04172 0.04756 Eigenvalues --- 0.04872 0.04887 0.05174 0.05593 0.05792 Eigenvalues --- 0.06438 0.08194 0.09762 0.10292 0.11183 Eigenvalues --- 0.12161 0.13671 0.14922 0.15113 0.15355 Eigenvalues --- 0.15956 0.16001 0.16006 0.16075 0.16184 Eigenvalues --- 0.16971 0.19011 0.21527 0.22394 0.24758 Eigenvalues --- 0.25559 0.27488 0.27724 0.30017 0.34173 Eigenvalues --- 0.34410 0.34526 0.34547 0.34612 0.34634 Eigenvalues --- 0.34700 0.34726 0.34804 0.38269 0.43910 Eigenvalues --- 0.43933 0.58112 0.82348 1.003591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.788 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.06647976 RMS(Int)= 0.00326984 Iteration 2 RMS(Cart)= 0.00362538 RMS(Int)= 0.00013911 Iteration 3 RMS(Cart)= 0.00000827 RMS(Int)= 0.00013899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013899 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.74025 -0.00044 0.00000 -0.00221 -0.00221 3.73804 R2 3.71827 -0.00008 0.00000 -0.00123 -0.00123 3.71704 R3 2.56802 0.00072 0.00000 -0.00766 -0.00766 2.56036 R4 1.86547 -0.01437 0.00000 -0.01404 -0.01404 1.85142 R5 2.27456 0.00176 0.00000 0.00515 0.00515 2.27972 R6 2.72230 0.00700 0.00000 0.02450 0.02450 2.74680 R7 1.92161 0.00149 0.00000 0.00433 0.00433 1.92594 R8 1.92774 0.00093 0.00000 0.00251 0.00251 1.93024 R9 2.93704 -0.00136 0.00000 -0.00557 -0.00557 2.93146 R10 2.96355 -0.00984 0.00000 -0.02786 -0.02786 2.93569 R11 2.08032 -0.00054 0.00000 -0.00183 -0.00183 2.07848 R12 2.87957 0.00154 0.00000 0.00408 0.00408 2.88366 R13 2.06871 -0.00005 0.00000 -0.00010 -0.00010 2.06861 R14 2.06174 0.00004 0.00000 -0.00008 -0.00008 2.06165 R15 2.07482 -0.00039 0.00000 0.00093 0.00093 2.07575 R16 2.07473 -0.00016 0.00000 -0.00062 -0.00062 2.07411 R17 2.06224 0.00011 0.00000 0.00019 0.00019 2.06243 R18 2.06211 0.00021 0.00000 0.00050 0.00050 2.06261 R19 2.06372 -0.00005 0.00000 -0.00015 -0.00015 2.06357 A1 1.69955 -0.00015 0.00000 0.00018 0.00018 1.69973 A2 1.91863 -0.00056 0.00000 -0.00030 -0.00030 1.91834 A3 1.92464 0.00018 0.00000 -0.00790 -0.00799 1.91665 A4 1.89770 -0.00202 0.00000 -0.01850 -0.01859 1.87911 A5 1.84005 0.00096 0.00000 -0.00190 -0.00209 1.83796 A6 1.92808 0.00119 0.00000 0.00014 0.00030 1.92838 A7 1.99771 -0.00476 0.00000 -0.03652 -0.03641 1.96129 A8 1.90506 0.00020 0.00000 -0.01229 -0.01210 1.89296 A9 1.85472 0.00318 0.00000 0.02137 0.02114 1.87586 A10 1.89655 -0.00147 0.00000 -0.00140 -0.00187 1.89468 A11 1.87865 0.00178 0.00000 0.03132 0.03101 1.90966 A12 1.92537 -0.00145 0.00000 -0.00723 -0.00722 1.91815 A13 1.87923 0.00053 0.00000 0.00293 0.00292 1.88216 A14 1.88924 0.00039 0.00000 0.00257 0.00258 1.89182 A15 1.93930 0.00032 0.00000 -0.00022 -0.00022 1.93908 A16 1.91323 0.00089 0.00000 0.00854 0.00855 1.92178 A17 1.91656 -0.00069 0.00000 -0.00672 -0.00673 1.90984 A18 1.95240 0.00127 0.00000 0.00727 0.00725 1.95964 A19 1.92121 -0.00057 0.00000 -0.00612 -0.00611 1.91510 A20 1.88446 -0.00057 0.00000 -0.00002 -0.00007 1.88439 A21 1.93523 -0.00080 0.00000 -0.01087 -0.01086 1.92437 A22 1.91248 0.00008 0.00000 0.00578 0.00576 1.91824 A23 1.85478 0.00056 0.00000 0.00417 0.00419 1.85897 A24 1.91960 0.00026 0.00000 0.00135 0.00135 1.92094 A25 1.92826 -0.00025 0.00000 -0.00175 -0.00175 1.92651 A26 1.85437 0.00071 0.00000 0.00371 0.00370 1.85807 A27 1.93728 -0.00028 0.00000 -0.00205 -0.00206 1.93522 A28 1.91158 -0.00020 0.00000 -0.00023 -0.00023 1.91135 A29 1.91090 -0.00020 0.00000 -0.00078 -0.00078 1.91012 A30 2.11892 -0.00412 0.00000 -0.00561 -0.00600 2.11291 A31 2.00637 0.00661 0.00000 0.02772 0.02732 2.03369 A32 2.15350 -0.00234 0.00000 -0.01754 -0.01795 2.13555 D1 3.01537 0.00030 0.00000 0.00974 0.00975 3.02511 D2 -1.14889 0.00015 0.00000 0.00699 0.00699 -1.14191 D3 0.92206 -0.00017 0.00000 0.00203 0.00203 0.92409 D4 -1.07078 0.00026 0.00000 0.01447 0.01448 -1.05630 D5 1.07386 -0.00009 0.00000 0.01162 0.01162 1.08548 D6 -3.13815 -0.00005 0.00000 0.01192 0.01191 -3.12624 D7 -3.00473 -0.00097 0.00000 -0.05805 -0.05788 -3.06261 D8 0.23426 -0.00244 0.00000 -0.10765 -0.10781 0.12645 D9 -2.86135 0.00053 0.00000 -0.05912 -0.05896 -2.92031 D10 1.32940 -0.00119 0.00000 -0.06170 -0.06155 1.26785 D11 -0.77702 -0.00043 0.00000 -0.06842 -0.06854 -0.84556 D12 1.41243 0.00042 0.00000 -0.04202 -0.04198 1.37044 D13 -0.68001 -0.00130 0.00000 -0.04460 -0.04457 -0.72459 D14 -2.78643 -0.00053 0.00000 -0.05133 -0.05156 -2.83799 D15 1.10594 0.00132 0.00000 -0.00655 -0.00651 1.09943 D16 -3.01741 0.00076 0.00000 -0.01986 -0.01983 -3.03724 D17 -0.99972 0.00080 0.00000 -0.01818 -0.01814 -1.01786 D18 -3.00074 -0.00172 0.00000 -0.03740 -0.03739 -3.03814 D19 -0.84091 -0.00228 0.00000 -0.05072 -0.05071 -0.89163 D20 1.17678 -0.00224 0.00000 -0.04903 -0.04902 1.12775 D21 -0.98353 0.00127 0.00000 0.00930 0.00926 -0.97427 D22 1.17630 0.00071 0.00000 -0.00402 -0.00406 1.17224 D23 -3.08919 0.00076 0.00000 -0.00233 -0.00237 -3.09157 D24 -2.73147 0.00077 0.00000 -0.07464 -0.07461 -2.80608 D25 0.50968 -0.00064 0.00000 -0.12617 -0.12603 0.38365 D26 1.41880 -0.00003 0.00000 -0.06718 -0.06691 1.35189 D27 -1.62323 -0.00144 0.00000 -0.11870 -0.11834 -1.74157 D28 -0.61049 -0.00078 0.00000 -0.09133 -0.09178 -0.70227 D29 2.63066 -0.00219 0.00000 -0.14286 -0.14321 2.48745 D30 -3.04932 -0.00037 0.00000 -0.03141 -0.03142 -3.08073 D31 1.08194 0.00005 0.00000 -0.02077 -0.02077 1.06117 D32 -0.96003 -0.00021 0.00000 -0.02294 -0.02292 -0.98295 D33 1.15103 -0.00029 0.00000 -0.03022 -0.03024 1.12079 D34 -1.00089 0.00012 0.00000 -0.01959 -0.01959 -1.02049 D35 -3.04287 -0.00014 0.00000 -0.02176 -0.02174 -3.06462 D36 -0.97055 -0.00023 0.00000 -0.02737 -0.02739 -0.99794 D37 -3.12247 0.00019 0.00000 -0.01673 -0.01674 -3.13921 D38 1.11873 -0.00007 0.00000 -0.01891 -0.01889 1.09984 Item Value Threshold Converged? Maximum Force 0.014374 0.002500 NO RMS Force 0.002421 0.001667 NO Maximum Displacement 0.316224 0.010000 NO RMS Displacement 0.066623 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 5.801797 0.000000 3 O 6.065121 2.231076 0.000000 4 N 4.794430 3.702360 2.807280 0.000000 5 C 4.315046 2.475655 2.423796 1.453546 0.000000 6 C 1.978087 4.473363 4.686242 3.010587 2.555361 7 C 2.880352 3.125322 3.292875 2.469345 1.551263 8 C 1.966973 7.341807 7.546047 5.668118 5.505238 9 C 5.368501 1.354886 1.206374 2.499045 1.553501 10 H 5.456971 0.979732 3.025738 3.800665 2.432183 11 H 5.721916 3.927660 3.037673 1.019164 2.038599 12 H 5.098210 3.880496 2.412884 1.021441 2.014252 13 H 4.619232 2.645187 3.220313 2.082050 1.099886 14 H 2.537286 4.578043 5.181359 3.458122 2.849413 15 H 2.542628 5.053698 4.853645 2.662546 2.777028 16 H 3.050560 2.781694 3.573633 3.410603 2.182497 17 H 3.002670 3.551112 3.151467 2.684051 2.159060 18 H 2.555963 7.572797 7.491437 5.367802 5.489856 19 H 2.560414 7.371204 7.814823 5.853693 5.597352 20 H 2.505717 8.195206 8.411348 6.669097 6.476201 6 7 8 9 10 6 C 0.000000 7 C 1.525965 0.000000 8 C 2.963503 4.357576 0.000000 9 C 3.884979 2.503484 6.823449 0.000000 10 H 4.100397 2.968615 6.887531 1.923487 0.000000 11 H 3.850934 3.351802 6.468700 2.806256 4.031653 12 H 3.554983 2.795664 6.118561 2.542125 4.206003 13 H 2.752524 2.168448 5.597761 2.181536 2.240521 14 H 1.094661 2.174767 3.128319 4.210477 3.994301 15 H 1.090980 2.159536 3.012471 4.223205 4.780856 16 H 2.167007 1.098440 4.720281 2.654340 2.503591 17 H 2.161897 1.097571 4.607318 2.740826 3.660941 18 H 3.107652 4.509916 1.091393 6.877327 7.195179 19 H 3.128876 4.594148 1.091488 6.969072 6.793402 20 H 3.931613 5.222001 1.091994 7.720172 7.754175 11 12 13 14 15 11 H 0.000000 12 H 1.622246 0.000000 13 H 2.300348 2.903996 0.000000 14 H 4.101564 4.205608 2.602206 0.000000 15 H 3.475221 3.191992 3.054544 1.784065 0.000000 16 H 4.188811 3.718512 2.545936 2.509191 3.070453 17 H 3.659834 2.604840 3.060857 3.077501 2.515905 18 H 6.131406 5.774372 5.652225 3.416391 2.760435 19 H 6.550120 6.456943 5.473502 2.900698 3.277015 20 H 7.504695 7.046968 6.613616 4.131102 4.031270 16 17 18 19 20 16 H 0.000000 17 H 1.759690 0.000000 18 H 5.096729 4.658360 0.000000 19 H 4.871988 5.073538 1.797676 0.000000 20 H 5.483190 5.361448 1.783177 1.782483 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.246227 -0.477758 -0.273842 2 8 0 -3.398099 -1.403004 0.698961 3 8 0 -3.756284 -0.009280 -1.006012 4 7 0 -1.914109 1.897499 -0.083293 5 6 0 -1.886675 0.539933 0.435416 6 6 0 0.666857 0.450561 0.472242 7 6 0 -0.611775 -0.200194 -0.047553 8 6 0 3.614410 0.753192 0.420290 9 6 0 -3.113398 -0.294219 -0.025785 10 1 0 -2.826425 -1.437972 1.493845 11 1 0 -2.631158 2.437389 0.399464 12 1 0 -2.220827 1.851321 -1.056501 13 1 0 -1.868903 0.587234 1.534141 14 1 0 0.725485 0.387821 1.563529 15 1 0 0.706285 1.497030 0.166326 16 1 0 -0.655142 -1.253461 0.261184 17 1 0 -0.613462 -0.196536 -1.145117 18 1 0 3.450777 1.756818 0.023934 19 1 0 3.601854 0.759122 1.511690 20 1 0 4.577104 0.375155 0.069920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7762427 0.3863125 0.3629395 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.5138709793 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.73098987 A.U. after 13 cycles Convg = 0.8055D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007293724 RMS 0.001077087 Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 3.49D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00076 0.00229 0.00231 0.00237 0.00293 Eigenvalues --- 0.00718 0.02133 0.03542 0.04353 0.04750 Eigenvalues --- 0.04909 0.04927 0.05183 0.05569 0.05842 Eigenvalues --- 0.06417 0.08267 0.09761 0.10268 0.11177 Eigenvalues --- 0.12200 0.13646 0.14885 0.15097 0.15308 Eigenvalues --- 0.15845 0.16001 0.16005 0.16069 0.16182 Eigenvalues --- 0.16529 0.19666 0.21604 0.22621 0.24103 Eigenvalues --- 0.25319 0.27393 0.27972 0.28831 0.32710 Eigenvalues --- 0.34323 0.34414 0.34528 0.34577 0.34618 Eigenvalues --- 0.34634 0.34704 0.34747 0.36565 0.43915 Eigenvalues --- 0.43949 0.55913 0.70428 1.007241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.949 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.27338 -0.27338 Cosine: 0.949 > 0.500 Length: 1.058 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.06048256 RMS(Int)= 0.00223738 Iteration 2 RMS(Cart)= 0.00312100 RMS(Int)= 0.00003790 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00003771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003771 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73804 -0.00013 -0.00060 -0.00118 -0.00178 3.73626 R2 3.71704 0.00003 -0.00034 -0.00014 -0.00048 3.71656 R3 2.56036 0.00223 -0.00209 0.01042 0.00833 2.56869 R4 1.85142 -0.00729 -0.00384 -0.01059 -0.01443 1.83700 R5 2.27972 -0.00046 0.00141 -0.00173 -0.00032 2.27940 R6 2.74680 0.00102 0.00670 -0.00062 0.00608 2.75289 R7 1.92594 -0.00031 0.00118 -0.00168 -0.00050 1.92544 R8 1.93024 -0.00038 0.00069 -0.00184 -0.00116 1.92909 R9 2.93146 -0.00049 -0.00152 -0.00062 -0.00214 2.92932 R10 2.93569 -0.00397 -0.00762 -0.01081 -0.01843 2.91726 R11 2.07848 -0.00010 -0.00050 -0.00041 -0.00091 2.07757 R12 2.88366 0.00012 0.00112 -0.00056 0.00056 2.88421 R13 2.06861 -0.00001 -0.00003 0.00005 0.00002 2.06863 R14 2.06165 0.00001 -0.00002 0.00034 0.00031 2.06197 R15 2.07575 -0.00033 0.00025 -0.00130 -0.00105 2.07470 R16 2.07411 -0.00001 -0.00017 0.00007 -0.00010 2.07400 R17 2.06243 0.00007 0.00005 0.00020 0.00025 2.06268 R18 2.06261 0.00007 0.00014 0.00021 0.00035 2.06296 R19 2.06357 -0.00002 -0.00004 -0.00008 -0.00012 2.06345 A1 1.69973 -0.00007 0.00005 -0.00127 -0.00122 1.69851 A2 1.91834 -0.00010 -0.00008 0.00072 0.00064 1.91898 A3 1.91665 -0.00050 -0.00218 -0.00430 -0.00652 1.91013 A4 1.87911 -0.00015 -0.00508 0.00189 -0.00323 1.87588 A5 1.83796 0.00004 -0.00057 -0.00383 -0.00450 1.83346 A6 1.92838 -0.00096 0.00008 0.00002 0.00005 1.92843 A7 1.96129 0.00005 -0.00995 0.00908 -0.00098 1.96031 A8 1.89296 0.00016 -0.00331 -0.00454 -0.00784 1.88512 A9 1.87586 0.00175 0.00578 0.01740 0.02310 1.89896 A10 1.89468 -0.00012 -0.00051 -0.00450 -0.00510 1.88958 A11 1.90966 -0.00089 0.00848 -0.01807 -0.00968 1.89998 A12 1.91815 -0.00052 -0.00197 -0.00127 -0.00325 1.91490 A13 1.88216 0.00028 0.00080 0.00134 0.00213 1.88429 A14 1.89182 0.00035 0.00071 0.00325 0.00396 1.89578 A15 1.93908 -0.00003 -0.00006 -0.00128 -0.00134 1.93775 A16 1.92178 0.00004 0.00234 -0.00159 0.00075 1.92253 A17 1.90984 -0.00011 -0.00184 -0.00026 -0.00211 1.90773 A18 1.95964 -0.00005 0.00198 -0.00166 0.00031 1.95995 A19 1.91510 0.00002 -0.00167 0.00182 0.00015 1.91524 A20 1.88439 0.00039 -0.00002 0.00581 0.00577 1.89017 A21 1.92437 -0.00009 -0.00297 -0.00124 -0.00421 1.92017 A22 1.91824 -0.00026 0.00157 -0.00405 -0.00249 1.91575 A23 1.85897 -0.00000 0.00115 -0.00048 0.00065 1.85963 A24 1.92094 0.00003 0.00037 -0.00010 0.00026 1.92121 A25 1.92651 -0.00004 -0.00048 -0.00033 -0.00081 1.92570 A26 1.85807 0.00031 0.00101 0.00203 0.00304 1.86111 A27 1.93522 -0.00010 -0.00056 -0.00086 -0.00142 1.93380 A28 1.91135 -0.00010 -0.00006 -0.00042 -0.00049 1.91086 A29 1.91012 -0.00008 -0.00021 -0.00021 -0.00042 1.90970 A30 2.11291 -0.00306 -0.00164 -0.01054 -0.01230 2.10062 A31 2.03369 0.00064 0.00747 -0.00658 0.00078 2.03447 A32 2.13555 0.00242 -0.00491 0.01672 0.01171 2.14726 D1 3.02511 0.00014 0.00266 0.03565 0.03831 3.06342 D2 -1.14191 -0.00004 0.00191 0.03416 0.03606 -1.10584 D3 0.92409 0.00018 0.00055 0.03635 0.03691 0.96100 D4 -1.05630 0.00007 0.00396 -0.00423 -0.00027 -1.05656 D5 1.08548 -0.00007 0.00318 -0.00560 -0.00242 1.08305 D6 -3.12624 -0.00000 0.00326 -0.00484 -0.00158 -3.12782 D7 -3.06261 -0.00090 -0.01582 -0.02977 -0.04557 -3.10818 D8 0.12645 -0.00084 -0.02947 -0.02102 -0.05051 0.07594 D9 -2.92031 0.00048 -0.01612 0.01593 -0.00016 -2.92047 D10 1.26785 -0.00112 -0.01683 -0.01229 -0.02904 1.23880 D11 -0.84556 -0.00014 -0.01874 0.00769 -0.01107 -0.85663 D12 1.37044 0.00077 -0.01148 0.02163 0.01012 1.38057 D13 -0.72459 -0.00083 -0.01219 -0.00660 -0.01876 -0.74334 D14 -2.83799 0.00015 -0.01410 0.01339 -0.00078 -2.83878 D15 1.09943 -0.00038 -0.00178 -0.03717 -0.03897 1.06046 D16 -3.03724 -0.00052 -0.00542 -0.03860 -0.04405 -3.08129 D17 -1.01786 -0.00029 -0.00496 -0.03499 -0.03997 -1.05783 D18 -3.03814 0.00023 -0.01022 -0.01467 -0.02485 -3.06299 D19 -0.89163 0.00009 -0.01386 -0.01609 -0.02993 -0.92155 D20 1.12775 0.00032 -0.01340 -0.01248 -0.02585 1.10190 D21 -0.97427 0.00007 0.00253 -0.02890 -0.02638 -1.00065 D22 1.17224 -0.00007 -0.00111 -0.03033 -0.03146 1.14078 D23 -3.09157 0.00016 -0.00065 -0.02672 -0.02738 -3.11895 D24 -2.80608 -0.00022 -0.02040 -0.05963 -0.08000 -2.88607 D25 0.38365 0.00001 -0.03446 -0.04995 -0.08437 0.29928 D26 1.35189 -0.00024 -0.01829 -0.07716 -0.09541 1.25647 D27 -1.74157 -0.00001 -0.03235 -0.06748 -0.09978 -1.84136 D28 -0.70227 -0.00060 -0.02509 -0.07184 -0.09701 -0.79929 D29 2.48745 -0.00037 -0.03915 -0.06216 -0.10138 2.38607 D30 -3.08073 -0.00024 -0.00859 -0.02519 -0.03378 -3.11451 D31 1.06117 -0.00017 -0.00568 -0.02548 -0.03115 1.03002 D32 -0.98295 0.00004 -0.00627 -0.02172 -0.02798 -1.01093 D33 1.12079 -0.00023 -0.00827 -0.02523 -0.03350 1.08729 D34 -1.02049 -0.00016 -0.00536 -0.02552 -0.03087 -1.05136 D35 -3.06462 0.00005 -0.00594 -0.02175 -0.02770 -3.09231 D36 -0.99794 -0.00010 -0.00749 -0.02297 -0.03046 -1.02840 D37 -3.13921 -0.00003 -0.00458 -0.02326 -0.02783 3.11614 D38 1.09984 0.00018 -0.00517 -0.01949 -0.02466 1.07518 Item Value Threshold Converged? Maximum Force 0.007294 0.002500 NO RMS Force 0.001077 0.001667 YES Maximum Displacement 0.321216 0.010000 NO RMS Displacement 0.060415 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 5.749828 0.000000 3 O 6.146028 2.227068 0.000000 4 N 4.797671 3.712280 2.796604 0.000000 5 C 4.312107 2.471402 2.422393 1.456765 0.000000 6 C 1.977144 4.460163 4.726959 2.989795 2.554929 7 C 2.876559 3.091542 3.356137 2.471045 1.550130 8 C 1.966721 7.305184 7.610588 5.673349 5.507735 9 C 5.378529 1.359293 1.206204 2.492649 1.543750 10 H 5.319005 0.972096 3.018597 3.823755 2.428246 11 H 5.723931 3.946454 2.973948 1.018901 2.036773 12 H 5.108236 3.882846 2.425362 1.020828 2.014352 13 H 4.607395 2.661241 3.189515 2.078744 1.099404 14 H 2.538165 4.587106 5.196260 3.401305 2.832704 15 H 2.545065 5.050002 4.876092 2.651143 2.791281 16 H 3.025169 2.750041 3.666539 3.413808 2.181195 17 H 3.010851 3.490035 3.241873 2.708268 2.162349 18 H 2.556032 7.557846 7.564551 5.391378 5.511124 19 H 2.559675 7.329800 7.847276 5.833892 5.582035 20 H 2.507942 8.149596 8.491273 6.681844 6.479835 6 7 8 9 10 6 C 0.000000 7 C 1.526260 0.000000 8 C 2.961022 4.356544 0.000000 9 C 3.891558 2.515679 6.831289 0.000000 10 H 4.045077 2.869608 6.788624 1.922062 0.000000 11 H 3.834727 3.350035 6.476055 2.782584 4.093691 12 H 3.531024 2.799931 6.128866 2.541809 4.207886 13 H 2.759010 2.163292 5.591813 2.165449 2.296083 14 H 1.094673 2.174078 3.106180 4.210458 3.983177 15 H 1.091146 2.160460 3.033164 4.226373 4.759543 16 H 2.163794 1.097885 4.691681 2.688161 2.358720 17 H 2.160298 1.097516 4.624514 2.751021 3.527502 18 H 3.105469 4.520871 1.091526 6.899633 7.130088 19 H 3.124291 4.581343 1.091673 6.957882 6.702911 20 H 3.930634 5.222492 1.091928 7.731719 7.633311 11 12 13 14 15 11 H 0.000000 12 H 1.618764 0.000000 13 H 2.293922 2.899741 0.000000 14 H 4.044613 4.154094 2.589532 0.000000 15 H 3.479135 3.157805 3.092070 1.782880 0.000000 16 H 4.185036 3.734404 2.527942 2.515534 3.068442 17 H 3.678546 2.632028 3.060287 3.076318 2.505539 18 H 6.161817 5.798163 5.669453 3.387298 2.780579 19 H 6.530092 6.442863 5.449364 2.874282 3.303149 20 H 7.518357 7.068699 6.604541 4.113364 4.049601 16 17 18 19 20 16 H 0.000000 17 H 1.759631 0.000000 18 H 5.082454 4.687394 0.000000 19 H 4.831771 5.078336 1.797056 0.000000 20 H 5.453369 5.382939 1.782924 1.782315 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.249030 -0.475410 -0.272070 2 8 0 -3.340917 -1.462235 0.644009 3 8 0 -3.840815 0.044483 -0.917954 4 7 0 -1.919257 1.891599 -0.071327 5 6 0 -1.886359 0.524327 0.430319 6 6 0 0.668198 0.480740 0.432094 7 6 0 -0.606386 -0.201777 -0.056861 8 6 0 3.616588 0.753868 0.425536 9 6 0 -3.120034 -0.291934 -0.011187 10 1 0 -2.693605 -1.567956 1.361492 11 1 0 -2.642680 2.415436 0.418992 12 1 0 -2.231171 1.854424 -1.042624 13 1 0 -1.862103 0.565739 1.528676 14 1 0 0.725607 0.468682 1.525194 15 1 0 0.700344 1.513205 0.080550 16 1 0 -0.624040 -1.247788 0.276156 17 1 0 -0.618620 -0.222791 -1.154107 18 1 0 3.469711 1.752506 0.010112 19 1 0 3.583071 0.779035 1.516404 20 1 0 4.583087 0.362917 0.100967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8089188 0.3861695 0.3608166 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.6789594562 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.73138768 A.U. after 13 cycles Convg = 0.2593D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000900874 RMS 0.000246208 Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 2.86D-01 DXMaxT set to 8.59D-01 Eigenvalues --- 0.00077 0.00227 0.00232 0.00237 0.00299 Eigenvalues --- 0.00688 0.01879 0.03541 0.04410 0.04736 Eigenvalues --- 0.04859 0.04942 0.05196 0.05577 0.05670 Eigenvalues --- 0.06481 0.08211 0.09767 0.10248 0.11145 Eigenvalues --- 0.12212 0.13634 0.14848 0.15085 0.15206 Eigenvalues --- 0.15616 0.16000 0.16005 0.16046 0.16171 Eigenvalues --- 0.17090 0.19888 0.21587 0.22528 0.23834 Eigenvalues --- 0.25194 0.27399 0.28030 0.28978 0.32654 Eigenvalues --- 0.34353 0.34416 0.34538 0.34589 0.34634 Eigenvalues --- 0.34637 0.34704 0.34748 0.36856 0.43937 Eigenvalues --- 0.44006 0.57217 0.72212 1.007971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.068 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.20220 -0.17067 -0.00195 -0.05596 0.02637 Cosine: 0.965 > 0.500 Length: 0.994 GDIIS step was calculated using 5 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02901087 RMS(Int)= 0.00046512 Iteration 2 RMS(Cart)= 0.00060464 RMS(Int)= 0.00001376 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001376 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73626 -0.00002 -0.00043 0.00009 -0.00034 3.73592 R2 3.71656 0.00003 -0.00012 0.00026 0.00014 3.71670 R3 2.56869 0.00004 0.00314 -0.00103 0.00210 2.57079 R4 1.83700 -0.00008 -0.00359 0.00146 -0.00214 1.83486 R5 2.27940 -0.00023 -0.00021 -0.00022 -0.00042 2.27897 R6 2.75289 0.00020 0.00119 -0.00018 0.00101 2.75390 R7 1.92544 -0.00000 -0.00012 0.00013 0.00001 1.92545 R8 1.92909 0.00018 -0.00030 0.00067 0.00037 1.92945 R9 2.92932 -0.00016 -0.00046 -0.00034 -0.00079 2.92853 R10 2.91726 -0.00058 -0.00433 -0.00009 -0.00442 2.91284 R11 2.07757 0.00038 -0.00025 0.00132 0.00107 2.07864 R12 2.88421 0.00010 0.00024 0.00016 0.00041 2.88462 R13 2.06863 0.00003 -0.00001 0.00008 0.00007 2.06870 R14 2.06197 -0.00031 0.00011 -0.00096 -0.00085 2.06112 R15 2.07470 0.00010 -0.00031 0.00067 0.00036 2.07506 R16 2.07400 0.00014 -0.00003 0.00044 0.00041 2.07442 R17 2.06268 -0.00001 0.00005 -0.00008 -0.00002 2.06266 R18 2.06296 -0.00002 0.00009 -0.00012 -0.00003 2.06294 R19 2.06345 0.00000 -0.00003 0.00002 -0.00001 2.06344 A1 1.69851 0.00011 -0.00040 0.00073 0.00032 1.69883 A2 1.91898 0.00038 0.00023 0.00284 0.00307 1.92205 A3 1.91013 -0.00024 -0.00090 -0.00270 -0.00361 1.90652 A4 1.87588 0.00060 0.00002 0.00289 0.00291 1.87878 A5 1.83346 -0.00029 -0.00054 -0.00380 -0.00436 1.82910 A6 1.92843 -0.00051 0.00063 -0.00151 -0.00091 1.92752 A7 1.96031 0.00053 -0.00129 0.00457 0.00322 1.96352 A8 1.88512 0.00012 -0.00153 0.00135 -0.00020 1.88492 A9 1.89896 0.00027 0.00560 0.00067 0.00628 1.90524 A10 1.88958 0.00018 -0.00133 0.00072 -0.00057 1.88900 A11 1.89998 -0.00060 -0.00218 -0.00602 -0.00818 1.89180 A12 1.91490 -0.00041 -0.00062 -0.00159 -0.00221 1.91269 A13 1.88429 0.00014 0.00040 0.00029 0.00068 1.88497 A14 1.89578 0.00024 0.00074 0.00204 0.00278 1.89856 A15 1.93775 0.00005 -0.00022 -0.00049 -0.00071 1.93704 A16 1.92253 0.00009 0.00022 0.00072 0.00094 1.92347 A17 1.90773 -0.00011 -0.00049 -0.00092 -0.00141 1.90632 A18 1.95995 -0.00011 0.00023 0.00005 0.00029 1.96024 A19 1.91524 0.00018 -0.00022 0.00233 0.00210 1.91735 A20 1.89017 0.00025 0.00129 0.00299 0.00428 1.89445 A21 1.92017 -0.00012 -0.00096 -0.00192 -0.00289 1.91728 A22 1.91575 -0.00003 -0.00048 -0.00024 -0.00073 1.91502 A23 1.85963 -0.00017 0.00018 -0.00331 -0.00314 1.85648 A24 1.92121 0.00002 0.00010 0.00008 0.00017 1.92138 A25 1.92570 -0.00004 -0.00021 -0.00021 -0.00043 1.92528 A26 1.86111 -0.00002 0.00075 -0.00044 0.00031 1.86142 A27 1.93380 0.00002 -0.00037 0.00035 -0.00003 1.93378 A28 1.91086 -0.00001 -0.00011 -0.00007 -0.00018 1.91068 A29 1.90970 0.00003 -0.00011 0.00028 0.00016 1.90987 A30 2.10062 -0.00039 -0.00287 0.00031 -0.00255 2.09807 A31 2.03447 -0.00050 -0.00081 -0.00124 -0.00203 2.03244 A32 2.14726 0.00090 0.00370 0.00117 0.00488 2.15214 D1 3.06342 0.00005 0.00829 -0.00010 0.00819 3.07161 D2 -1.10584 -0.00004 0.00789 -0.00146 0.00643 -1.09941 D3 0.96100 0.00004 0.00794 -0.00127 0.00667 0.96767 D4 -1.05656 -0.00002 0.00037 -0.00543 -0.00506 -1.06162 D5 1.08305 -0.00001 -0.00018 -0.00508 -0.00526 1.07779 D6 -3.12782 -0.00001 0.00001 -0.00512 -0.00512 -3.13294 D7 -3.10818 -0.00013 -0.01155 -0.00217 -0.01374 -3.12192 D8 0.07594 -0.00045 -0.01407 -0.00839 -0.02242 0.05351 D9 -2.92047 -0.00005 0.00008 -0.01076 -0.01070 -2.93117 D10 1.23880 -0.00040 -0.00665 -0.01372 -0.02036 1.21844 D11 -0.85663 -0.00005 -0.00210 -0.00994 -0.01203 -0.86866 D12 1.38057 0.00010 0.00118 -0.00647 -0.00531 1.37526 D13 -0.74334 -0.00025 -0.00555 -0.00943 -0.01498 -0.75832 D14 -2.83878 0.00009 -0.00099 -0.00565 -0.00664 -2.84542 D15 1.06046 -0.00008 -0.00762 0.01933 0.01169 1.07215 D16 -3.08129 -0.00018 -0.00886 0.01857 0.00969 -3.07160 D17 -1.05783 -0.00014 -0.00805 0.01755 0.00949 -1.04835 D18 -3.06299 0.00042 -0.00514 0.02453 0.01941 -3.04358 D19 -0.92155 0.00033 -0.00638 0.02377 0.01741 -0.90415 D20 1.10190 0.00036 -0.00557 0.02276 0.01721 1.11911 D21 -1.00065 -0.00004 -0.00533 0.01813 0.01280 -0.98785 D22 1.14078 -0.00014 -0.00657 0.01737 0.01080 1.15158 D23 -3.11895 -0.00010 -0.00576 0.01635 0.01060 -3.10835 D24 -2.88607 0.00002 -0.00879 -0.02367 -0.03245 -2.91853 D25 0.29928 -0.00027 -0.01117 -0.03004 -0.04123 0.25806 D26 1.25647 0.00013 -0.01263 -0.02529 -0.03793 1.21854 D27 -1.84136 -0.00016 -0.01501 -0.03166 -0.04671 -1.88806 D28 -0.79929 0.00009 -0.01305 -0.02313 -0.03614 -0.83543 D29 2.38607 -0.00019 -0.01543 -0.02951 -0.04492 2.34116 D30 -3.11451 -0.00012 -0.00657 -0.00922 -0.01579 -3.13030 D31 1.03002 -0.00020 -0.00575 -0.01086 -0.01661 1.01341 D32 -1.01093 0.00010 -0.00511 -0.00556 -0.01068 -1.02161 D33 1.08729 -0.00007 -0.00653 -0.00825 -0.01478 1.07252 D34 -1.05136 -0.00014 -0.00571 -0.00989 -0.01560 -1.06696 D35 -3.09231 0.00015 -0.00507 -0.00459 -0.00967 -3.10198 D36 -1.02840 -0.00003 -0.00591 -0.00725 -0.01316 -1.04156 D37 3.11614 -0.00010 -0.00509 -0.00889 -0.01398 3.10215 D38 1.07518 0.00019 -0.00445 -0.00359 -0.00805 1.06713 Item Value Threshold Converged? Maximum Force 0.000901 0.002500 YES RMS Force 0.000246 0.001667 YES Maximum Displacement 0.152765 0.010000 NO RMS Displacement 0.028930 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 5.713857 0.000000 3 O 6.183283 2.226241 0.000000 4 N 4.807139 3.716469 2.798168 0.000000 5 C 4.310475 2.468744 2.423215 1.457299 0.000000 6 C 1.976965 4.439271 4.750854 2.995741 2.555003 7 C 2.874387 3.074192 3.381723 2.470347 1.549711 8 C 1.966794 7.272482 7.647033 5.691390 5.509561 9 C 5.379154 1.360405 1.205980 2.493798 1.541411 10 H 5.243157 0.970965 3.018823 3.832494 2.427443 11 H 5.734106 3.951599 2.945004 1.018906 2.034764 12 H 5.120061 3.891639 2.447810 1.021022 2.017005 13 H 4.597300 2.662594 3.174387 2.079480 1.099970 14 H 2.538579 4.560002 5.199304 3.399920 2.825586 15 H 2.546825 5.041234 4.908504 2.665350 2.798097 16 H 3.010900 2.723836 3.685981 3.414342 2.182510 17 H 3.013287 3.482164 3.293155 2.706779 2.165336 18 H 2.556227 7.540711 7.613856 5.419687 5.522800 19 H 2.559395 7.288430 7.864676 5.843296 5.575599 20 H 2.508261 8.112007 8.532680 6.701366 6.481335 6 7 8 9 10 6 C 0.000000 7 C 1.526475 0.000000 8 C 2.961359 4.356301 0.000000 9 C 3.892449 2.519073 6.833297 0.000000 10 H 4.000679 2.827164 6.722334 1.924180 0.000000 11 H 3.842512 3.348858 6.497594 2.772369 4.117351 12 H 3.537153 2.798777 6.150606 2.552831 4.213933 13 H 2.753032 2.162910 5.581454 2.157734 2.315695 14 H 1.094709 2.173785 3.103383 4.199173 3.941578 15 H 1.090695 2.160990 3.039536 4.236017 4.732270 16 H 2.162019 1.098075 4.680200 2.687968 2.297720 17 H 2.160121 1.097735 4.628605 2.768256 3.488236 18 H 3.108911 4.525991 1.091515 6.914245 7.082162 19 H 3.121384 4.576632 1.091659 6.947522 6.634144 20 H 3.931036 5.221971 1.091925 7.733908 7.557149 11 12 13 14 15 11 H 0.000000 12 H 1.616213 0.000000 13 H 2.295424 2.902816 0.000000 14 H 4.045213 4.153510 2.574846 0.000000 15 H 3.497398 3.171109 3.092664 1.781652 0.000000 16 H 4.185119 3.732630 2.533422 2.518450 3.067200 17 H 3.676040 2.630122 3.062510 3.076118 2.502805 18 H 6.195692 5.830177 5.669203 3.387083 2.790574 19 H 6.542878 6.455476 5.430427 2.867923 3.306043 20 H 7.540950 7.093183 6.592759 4.110116 4.056645 16 17 18 19 20 16 H 0.000000 17 H 1.757894 0.000000 18 H 5.077076 4.694847 0.000000 19 H 4.818712 5.077946 1.797019 0.000000 20 H 5.438883 5.388565 1.782798 1.782404 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.249347 -0.470447 -0.275268 2 8 0 -3.299467 -1.489822 0.630100 3 8 0 -3.883431 0.050501 -0.867412 4 7 0 -1.931913 1.893004 -0.075893 5 6 0 -1.886635 0.523879 0.421266 6 6 0 0.668148 0.490445 0.421071 7 6 0 -0.604421 -0.190353 -0.076128 8 6 0 3.618425 0.745491 0.442645 9 6 0 -3.120070 -0.298287 -0.001379 10 1 0 -2.616161 -1.614576 1.308555 11 1 0 -2.663777 2.404378 0.415067 12 1 0 -2.244078 1.859337 -1.047440 13 1 0 -1.854974 0.562183 1.520113 14 1 0 0.718451 0.476829 1.514539 15 1 0 0.703500 1.523429 0.072774 16 1 0 -0.614708 -1.240777 0.243671 17 1 0 -0.614219 -0.201037 -1.173768 18 1 0 3.484785 1.746647 0.028844 19 1 0 3.571561 0.767348 1.533078 20 1 0 4.585697 0.347929 0.128592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8188948 0.3862031 0.3601415 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.6961033858 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.73144132 A.U. after 12 cycles Convg = 0.6363D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000925598 RMS 0.000174671 Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 1.23D-01 DXMaxT set to 8.59D-01 Eigenvalues --- 0.00103 0.00224 0.00232 0.00237 0.00320 Eigenvalues --- 0.00502 0.01644 0.03608 0.04370 0.04610 Eigenvalues --- 0.04804 0.04949 0.05255 0.05540 0.05610 Eigenvalues --- 0.06493 0.08157 0.09771 0.10247 0.11131 Eigenvalues --- 0.12286 0.13625 0.14783 0.15099 0.15162 Eigenvalues --- 0.15498 0.15999 0.16005 0.16032 0.16238 Eigenvalues --- 0.17140 0.19094 0.21551 0.22395 0.24372 Eigenvalues --- 0.25131 0.27364 0.28014 0.29372 0.33905 Eigenvalues --- 0.34388 0.34426 0.34535 0.34576 0.34634 Eigenvalues --- 0.34704 0.34747 0.34793 0.37044 0.43968 Eigenvalues --- 0.44048 0.57974 0.74537 1.007831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.317 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.11573 -0.13337 -0.08660 0.03196 -0.04882 DIIS coeff's: 0.12110 Cosine: 0.515 > 0.500 Length: 1.593 GDIIS step was calculated using 6 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.02171718 RMS(Int)= 0.00029472 Iteration 2 RMS(Cart)= 0.00037048 RMS(Int)= 0.00003166 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003166 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73592 -0.00005 -0.00015 -0.00028 -0.00044 3.73549 R2 3.71670 0.00002 -0.00004 0.00023 0.00019 3.71689 R3 2.57079 -0.00047 -0.00114 0.00074 -0.00040 2.57040 R4 1.83486 0.00093 -0.00047 0.00118 0.00071 1.83557 R5 2.27897 -0.00002 0.00035 -0.00022 0.00013 2.27910 R6 2.75390 -0.00021 0.00331 -0.00181 0.00150 2.75540 R7 1.92545 0.00013 0.00021 0.00027 0.00048 1.92593 R8 1.92945 0.00001 0.00014 0.00002 0.00016 1.92962 R9 2.92853 -0.00018 -0.00219 -0.00004 -0.00222 2.92630 R10 2.91284 0.00044 -0.00216 0.00196 -0.00021 2.91264 R11 2.07864 0.00008 0.00021 0.00018 0.00039 2.07903 R12 2.88462 0.00012 0.00015 0.00060 0.00075 2.88537 R13 2.06870 0.00002 0.00004 0.00002 0.00007 2.06877 R14 2.06112 0.00003 -0.00013 0.00002 -0.00011 2.06100 R15 2.07506 0.00007 0.00006 0.00028 0.00034 2.07540 R16 2.07442 0.00001 -0.00009 0.00006 -0.00003 2.07439 R17 2.06266 -0.00001 0.00002 -0.00006 -0.00003 2.06263 R18 2.06294 -0.00002 0.00001 -0.00008 -0.00006 2.06287 R19 2.06344 0.00000 -0.00000 0.00001 0.00001 2.06344 A1 1.69883 0.00021 0.00031 0.00079 0.00109 1.69993 A2 1.92205 0.00000 0.00015 0.00024 0.00039 1.92245 A3 1.90652 0.00010 -0.00026 0.00090 0.00064 1.90716 A4 1.87878 0.00008 -0.00010 0.00047 0.00037 1.87915 A5 1.82910 -0.00010 -0.00020 -0.00029 -0.00049 1.82861 A6 1.92752 -0.00045 -0.00114 -0.00111 -0.00226 1.92526 A7 1.96352 0.00018 -0.00125 0.00096 -0.00033 1.96320 A8 1.88492 0.00006 -0.00206 -0.00034 -0.00245 1.88247 A9 1.90524 0.00045 0.00305 0.00237 0.00548 1.91072 A10 1.88900 0.00009 0.00059 0.00043 0.00112 1.89012 A11 1.89180 -0.00033 0.00074 -0.00239 -0.00161 1.89019 A12 1.91269 -0.00011 -0.00107 -0.00019 -0.00126 1.91143 A13 1.88497 0.00003 0.00035 -0.00012 0.00024 1.88521 A14 1.89856 0.00003 0.00042 -0.00004 0.00038 1.89894 A15 1.93704 0.00003 -0.00013 0.00027 0.00015 1.93719 A16 1.92347 0.00004 0.00114 -0.00003 0.00111 1.92458 A17 1.90632 -0.00002 -0.00072 0.00009 -0.00063 1.90569 A18 1.96024 -0.00009 0.00049 0.00009 0.00058 1.96082 A19 1.91735 0.00023 -0.00047 0.00269 0.00222 1.91957 A20 1.89445 -0.00003 0.00086 -0.00132 -0.00046 1.89399 A21 1.91728 -0.00007 -0.00064 -0.00048 -0.00112 1.91616 A22 1.91502 0.00005 0.00057 -0.00026 0.00031 1.91533 A23 1.85648 -0.00008 -0.00087 -0.00078 -0.00165 1.85483 A24 1.92138 0.00000 0.00010 0.00001 0.00011 1.92149 A25 1.92528 -0.00002 -0.00009 -0.00009 -0.00018 1.92510 A26 1.86142 -0.00005 0.00015 -0.00039 -0.00024 1.86119 A27 1.93378 0.00003 -0.00007 0.00030 0.00022 1.93400 A28 1.91068 0.00002 -0.00009 0.00011 0.00002 1.91070 A29 1.90987 0.00002 0.00001 0.00004 0.00005 1.90991 A30 2.09807 0.00002 -0.00110 0.00045 -0.00056 2.09752 A31 2.03244 -0.00020 0.00126 -0.00039 0.00097 2.03341 A32 2.15214 0.00019 -0.00024 0.00005 -0.00009 2.15205 D1 3.07161 -0.00001 0.00061 -0.00060 0.00001 3.07162 D2 -1.09941 -0.00001 0.00004 -0.00045 -0.00041 -1.09982 D3 0.96767 -0.00001 -0.00040 -0.00043 -0.00082 0.96685 D4 -1.06162 -0.00001 -0.00023 -0.00050 -0.00073 -1.06235 D5 1.07779 0.00001 -0.00031 -0.00018 -0.00049 1.07730 D6 -3.13294 -0.00001 -0.00026 -0.00041 -0.00067 -3.13361 D7 -3.12192 0.00004 -0.01016 -0.00004 -0.01030 -3.13222 D8 0.05351 -0.00022 -0.01946 -0.00377 -0.02313 0.03038 D9 -2.93117 0.00007 -0.01540 -0.00763 -0.02306 -2.95422 D10 1.21844 -0.00031 -0.01770 -0.01056 -0.02825 1.19019 D11 -0.86866 -0.00004 -0.01652 -0.00794 -0.02444 -0.89310 D12 1.37526 0.00009 -0.01500 -0.00797 -0.02299 1.35227 D13 -0.75832 -0.00028 -0.01730 -0.01090 -0.02819 -0.78651 D14 -2.84542 -0.00002 -0.01611 -0.00828 -0.02438 -2.86980 D15 1.07215 -0.00015 -0.00467 -0.00545 -0.01013 1.06202 D16 -3.07160 -0.00014 -0.00549 -0.00407 -0.00957 -3.08117 D17 -1.04835 -0.00012 -0.00629 -0.00428 -0.01058 -1.05893 D18 -3.04358 0.00008 -0.00496 -0.00336 -0.00831 -3.05189 D19 -0.90415 0.00009 -0.00577 -0.00198 -0.00774 -0.91189 D20 1.11911 0.00010 -0.00658 -0.00219 -0.00876 1.11035 D21 -0.98785 -0.00002 -0.00188 -0.00467 -0.00654 -0.99439 D22 1.15158 -0.00001 -0.00270 -0.00328 -0.00598 1.14561 D23 -3.10835 0.00001 -0.00350 -0.00349 -0.00699 -3.11534 D24 -2.91853 0.00013 0.06132 -0.00699 0.05435 -2.86418 D25 0.25806 -0.00014 0.05199 -0.01085 0.04109 0.29914 D26 1.21854 0.00026 0.06147 -0.00793 0.05352 1.27206 D27 -1.88806 -0.00001 0.05214 -0.01180 0.04026 -1.84780 D28 -0.83543 0.00009 0.05835 -0.00841 0.05004 -0.78539 D29 2.34116 -0.00018 0.04902 -0.01228 0.03678 2.37793 D30 -3.13030 0.00009 -0.00573 0.00633 0.00060 -3.12969 D31 1.01341 -0.00008 -0.00501 0.00316 -0.00185 1.01157 D32 -1.02161 0.00002 -0.00391 0.00454 0.00062 -1.02098 D33 1.07252 0.00010 -0.00540 0.00642 0.00102 1.07354 D34 -1.06696 -0.00007 -0.00469 0.00325 -0.00143 -1.06839 D35 -3.10198 0.00003 -0.00358 0.00463 0.00104 -3.10094 D36 -1.04156 0.00008 -0.00518 0.00615 0.00097 -1.04059 D37 3.10215 -0.00009 -0.00446 0.00298 -0.00148 3.10067 D38 1.06713 0.00001 -0.00336 0.00436 0.00099 1.06812 Item Value Threshold Converged? Maximum Force 0.000926 0.002500 YES RMS Force 0.000175 0.001667 YES Maximum Displacement 0.117381 0.010000 NO RMS Displacement 0.021745 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 5.759508 0.000000 3 O 6.163776 2.225758 0.000000 4 N 4.800057 3.711238 2.803464 0.000000 5 C 4.308789 2.469212 2.423115 1.458094 0.000000 6 C 1.976735 4.469384 4.739665 2.987796 2.554849 7 C 2.873241 3.109235 3.368929 2.468069 1.548533 8 C 1.966894 7.310611 7.632575 5.684227 5.510978 9 C 5.382345 1.360196 1.206046 2.494087 1.541301 10 H 5.303323 0.971344 3.019067 3.826152 2.428290 11 H 5.736026 3.921601 2.942662 1.019161 2.036092 12 H 5.091823 3.904545 2.462238 1.021109 2.018022 13 H 4.599167 2.644536 3.182021 2.078522 1.100177 14 H 2.538585 4.583552 5.196514 3.390897 2.826410 15 H 2.546879 5.062835 4.895816 2.656770 2.798835 16 H 3.007514 2.776797 3.679383 3.414298 2.183236 17 H 3.011755 3.521576 3.268494 2.708252 2.163951 18 H 2.556393 7.574377 7.599082 5.413668 5.525615 19 H 2.559323 7.322509 7.856160 5.835362 5.577738 20 H 2.508159 8.154025 8.515092 6.694359 6.481863 6 7 8 9 10 6 C 0.000000 7 C 1.526872 0.000000 8 C 2.962681 4.357100 0.000000 9 C 3.895990 2.522918 6.837909 0.000000 10 H 4.041149 2.872156 6.772721 1.924533 0.000000 11 H 3.846249 3.349325 6.504937 2.760197 4.089222 12 H 3.511590 2.785356 6.119504 2.564130 4.223821 13 H 2.756875 2.162866 5.588267 2.156587 2.290995 14 H 1.094744 2.174269 3.105333 4.205059 3.972898 15 H 1.090635 2.162101 3.040952 4.236927 4.762111 16 H 2.161682 1.098253 4.678730 2.698689 2.366456 17 H 2.160681 1.097718 4.628824 2.768393 3.536720 18 H 3.111016 4.527878 1.091497 6.918094 7.127108 19 H 3.122546 4.577698 1.091626 6.953899 6.678797 20 H 3.931976 5.221926 1.091928 7.737839 7.612391 11 12 13 14 15 11 H 0.000000 12 H 1.616180 0.000000 13 H 2.302942 2.904930 0.000000 14 H 4.051897 4.132087 2.579865 0.000000 15 H 3.501786 3.139765 3.098283 1.781231 0.000000 16 H 4.187299 3.726636 2.533055 2.518607 3.067563 17 H 3.674078 2.616045 3.062241 3.076649 2.504706 18 H 6.204334 5.797645 5.678109 3.389836 2.793056 19 H 6.552126 6.426655 5.438055 2.869917 3.306841 20 H 7.547484 7.061478 6.598477 4.111646 4.058102 16 17 18 19 20 16 H 0.000000 17 H 1.756936 0.000000 18 H 5.076833 4.696219 0.000000 19 H 4.817909 5.078422 1.797115 0.000000 20 H 5.436055 5.387840 1.782799 1.782409 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.251222 -0.471984 -0.275049 2 8 0 -3.346313 -1.460407 0.653691 3 8 0 -3.858587 0.045301 -0.903364 4 7 0 -1.921887 1.890505 -0.064421 5 6 0 -1.884634 0.516020 0.420803 6 6 0 0.670045 0.486733 0.423680 7 6 0 -0.601675 -0.194746 -0.075970 8 6 0 3.621677 0.741509 0.444645 9 6 0 -3.121760 -0.295351 -0.011406 10 1 0 -2.674461 -1.586574 1.343767 11 1 0 -2.669587 2.394692 0.410371 12 1 0 -2.206421 1.865456 -1.044765 13 1 0 -1.858649 0.546960 1.520238 14 1 0 0.720077 0.470356 1.517157 15 1 0 0.705136 1.520773 0.078691 16 1 0 -0.608797 -1.246424 0.240388 17 1 0 -0.610811 -0.203631 -1.173614 18 1 0 3.488914 1.743538 0.032727 19 1 0 3.575165 0.761168 1.535102 20 1 0 4.588378 0.343467 0.129432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8215554 0.3849650 0.3599317 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4429245576 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.73142970 A.U. after 12 cycles Convg = 0.4573D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000675332 RMS 0.000184482 Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.73D-01 RLast= 1.35D-01 DXMaxT set to 4.30D-01 Eigenvalues --- 0.00117 0.00232 0.00233 0.00247 0.00324 Eigenvalues --- 0.00396 0.02212 0.03588 0.04363 0.04605 Eigenvalues --- 0.04803 0.04957 0.05282 0.05508 0.05599 Eigenvalues --- 0.06646 0.08272 0.09770 0.10249 0.11124 Eigenvalues --- 0.12254 0.13621 0.14910 0.15104 0.15464 Eigenvalues --- 0.15702 0.15996 0.16005 0.16022 0.16362 Eigenvalues --- 0.18141 0.18915 0.21579 0.22322 0.23938 Eigenvalues --- 0.25109 0.27402 0.28073 0.30643 0.33846 Eigenvalues --- 0.34333 0.34425 0.34535 0.34584 0.34634 Eigenvalues --- 0.34704 0.34747 0.34989 0.36743 0.43960 Eigenvalues --- 0.44005 0.57019 0.72550 1.009051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.159 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.47474 1.01127 -0.45189 -0.09090 0.01570 DIIS coeff's: 0.04572 -0.00463 Cosine: 0.892 > 0.500 Length: 0.745 GDIIS step was calculated using 7 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02583872 RMS(Int)= 0.00044214 Iteration 2 RMS(Cart)= 0.00064123 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000983 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73549 0.00003 0.00006 -0.00027 -0.00021 3.73528 R2 3.71689 -0.00001 -0.00002 0.00010 0.00007 3.71697 R3 2.57040 -0.00035 -0.00004 -0.00003 -0.00007 2.57033 R4 1.83557 0.00065 -0.00122 0.00176 0.00054 1.83612 R5 2.27910 -0.00008 -0.00012 -0.00011 -0.00023 2.27887 R6 2.75540 -0.00047 0.00031 -0.00191 -0.00159 2.75381 R7 1.92593 -0.00001 -0.00025 0.00039 0.00015 1.92608 R8 1.92962 -0.00000 0.00011 -0.00003 0.00008 1.92970 R9 2.92630 -0.00019 0.00041 -0.00034 0.00007 2.92638 R10 2.91264 0.00013 -0.00220 0.00212 -0.00008 2.91256 R11 2.07903 0.00002 0.00038 0.00003 0.00041 2.07944 R12 2.88537 0.00003 -0.00032 0.00063 0.00031 2.88568 R13 2.06877 -0.00001 0.00002 0.00003 0.00005 2.06882 R14 2.06100 0.00001 -0.00039 0.00021 -0.00018 2.06082 R15 2.07540 0.00007 0.00005 0.00033 0.00038 2.07577 R16 2.07439 0.00008 0.00020 0.00009 0.00030 2.07468 R17 2.06263 -0.00001 0.00002 -0.00007 -0.00005 2.06258 R18 2.06287 -0.00000 0.00001 -0.00005 -0.00004 2.06283 R19 2.06344 -0.00000 -0.00000 0.00000 -0.00000 2.06344 A1 1.69993 0.00002 -0.00026 0.00089 0.00063 1.70055 A2 1.92245 -0.00010 0.00118 -0.00084 0.00034 1.92279 A3 1.90716 -0.00006 -0.00264 0.00078 -0.00186 1.90529 A4 1.87915 -0.00006 0.00053 -0.00026 0.00027 1.87942 A5 1.82861 0.00002 -0.00231 -0.00074 -0.00304 1.82557 A6 1.92526 0.00022 -0.00004 -0.00045 -0.00054 1.92472 A7 1.96320 0.00038 0.00278 0.00115 0.00393 1.96713 A8 1.88247 -0.00007 0.00059 -0.00050 0.00011 1.88257 A9 1.91072 -0.00066 0.00036 0.00208 0.00243 1.91315 A10 1.89012 0.00009 -0.00063 0.00017 -0.00045 1.88968 A11 1.89019 0.00003 -0.00324 -0.00258 -0.00580 1.88439 A12 1.91143 -0.00001 -0.00065 -0.00017 -0.00081 1.91062 A13 1.88521 0.00002 0.00034 -0.00003 0.00031 1.88552 A14 1.89894 0.00001 0.00135 -0.00036 0.00099 1.89993 A15 1.93719 -0.00002 -0.00053 0.00025 -0.00028 1.93691 A16 1.92458 -0.00001 -0.00006 0.00013 0.00007 1.92465 A17 1.90569 0.00002 -0.00041 0.00016 -0.00026 1.90543 A18 1.96082 0.00009 -0.00030 0.00025 -0.00005 1.96077 A19 1.91957 -0.00022 0.00003 0.00222 0.00226 1.92183 A20 1.89399 0.00002 0.00248 -0.00154 0.00094 1.89494 A21 1.91616 0.00011 -0.00082 0.00005 -0.00078 1.91538 A22 1.91533 -0.00006 -0.00057 -0.00044 -0.00101 1.91432 A23 1.85483 0.00004 -0.00080 -0.00061 -0.00142 1.85341 A24 1.92149 0.00000 -0.00000 0.00005 0.00005 1.92154 A25 1.92510 0.00001 -0.00009 -0.00013 -0.00021 1.92488 A26 1.86119 -0.00005 0.00024 -0.00049 -0.00025 1.86094 A27 1.93400 0.00001 -0.00010 0.00032 0.00022 1.93422 A28 1.91070 0.00002 -0.00012 0.00019 0.00007 1.91077 A29 1.90991 0.00001 0.00007 0.00003 0.00010 1.91001 A30 2.09752 0.00043 -0.00112 0.00091 -0.00021 2.09731 A31 2.03341 -0.00068 -0.00050 -0.00172 -0.00223 2.03119 A32 2.15205 0.00024 0.00158 0.00086 0.00243 2.15448 D1 3.07162 -0.00001 0.00474 -0.00640 -0.00166 3.06996 D2 -1.09982 -0.00003 0.00392 -0.00621 -0.00229 -1.10212 D3 0.96685 0.00001 0.00437 -0.00624 -0.00187 0.96498 D4 -1.06235 -0.00001 -0.00255 0.00182 -0.00073 -1.06308 D5 1.07730 0.00001 -0.00273 0.00217 -0.00056 1.07673 D6 -3.13361 -0.00000 -0.00255 0.00185 -0.00070 -3.13431 D7 -3.13222 -0.00015 -0.00171 -0.00140 -0.00313 -3.13535 D8 0.03038 0.00014 0.00109 -0.00400 -0.00289 0.02749 D9 -2.95422 -0.00027 0.00485 -0.01147 -0.00662 -2.96085 D10 1.19019 0.00015 0.00248 -0.01463 -0.01215 1.17804 D11 -0.89310 -0.00007 0.00441 -0.01181 -0.00740 -0.90050 D12 1.35227 -0.00023 0.00858 -0.01086 -0.00228 1.34999 D13 -0.78651 0.00019 0.00622 -0.01402 -0.00781 -0.79431 D14 -2.86980 -0.00003 0.00814 -0.01120 -0.00305 -2.87286 D15 1.06202 -0.00002 0.00832 -0.00779 0.00054 1.06256 D16 -3.08117 0.00004 0.00708 -0.00595 0.00114 -3.08003 D17 -1.05893 -0.00002 0.00753 -0.00633 0.00121 -1.05772 D18 -3.05189 0.00017 0.01205 -0.00521 0.00684 -3.04505 D19 -0.91189 0.00022 0.01081 -0.00337 0.00743 -0.90446 D20 1.11035 0.00016 0.01126 -0.00375 0.00750 1.11785 D21 -0.99439 -0.00012 0.00802 -0.00703 0.00098 -0.99341 D22 1.14561 -0.00006 0.00677 -0.00519 0.00158 1.14718 D23 -3.11534 -0.00012 0.00722 -0.00557 0.00165 -3.11369 D24 -2.86418 -0.00035 -0.04259 -0.01211 -0.05466 -2.91884 D25 0.29914 -0.00005 -0.03961 -0.01479 -0.05438 0.24476 D26 1.27206 -0.00042 -0.04462 -0.01382 -0.05848 1.21359 D27 -1.84780 -0.00012 -0.04164 -0.01651 -0.05819 -1.90599 D28 -0.78539 -0.00018 -0.04226 -0.01372 -0.05597 -0.84136 D29 2.37793 0.00012 -0.03928 -0.01640 -0.05568 2.32225 D30 -3.12969 -0.00006 -0.00991 0.00833 -0.00158 -3.13127 D31 1.01157 0.00008 -0.00915 0.00527 -0.00388 1.00769 D32 -1.02098 -0.00000 -0.00735 0.00623 -0.00112 -1.02210 D33 1.07354 -0.00006 -0.00959 0.00831 -0.00128 1.07226 D34 -1.06839 0.00008 -0.00883 0.00525 -0.00358 -1.07197 D35 -3.10094 -0.00000 -0.00703 0.00622 -0.00082 -3.10176 D36 -1.04059 -0.00006 -0.00868 0.00786 -0.00082 -1.04141 D37 3.10067 0.00007 -0.00792 0.00480 -0.00312 3.09755 D38 1.06812 -0.00001 -0.00613 0.00577 -0.00036 1.06776 Item Value Threshold Converged? Maximum Force 0.000675 0.002500 YES RMS Force 0.000184 0.001667 YES Maximum Displacement 0.156483 0.010000 NO RMS Displacement 0.025804 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 5.717269 0.000000 3 O 6.199065 2.225488 0.000000 4 N 4.799589 3.717673 2.803383 0.000000 5 C 4.308252 2.467451 2.424530 1.457252 0.000000 6 C 1.976625 4.443875 4.761893 2.987151 2.554974 7 C 2.872467 3.078012 3.396412 2.466960 1.548573 8 C 1.966934 7.279314 7.661249 5.684974 5.511980 9 C 5.383639 1.360158 1.205925 2.496626 1.541258 10 H 5.227219 0.971632 3.019261 3.834076 2.425836 11 H 5.737328 3.940018 2.914894 1.019238 2.034122 12 H 5.089861 3.906677 2.479557 1.021152 2.017505 13 H 4.597652 2.656258 3.166213 2.078032 1.100391 14 H 2.538758 4.564869 5.205729 3.389470 2.825721 15 H 2.547510 5.044794 4.917583 2.656866 2.799345 16 H 3.003801 2.735096 3.706781 3.414444 2.185070 17 H 3.010545 3.485812 3.315117 2.707549 2.164802 18 H 2.556450 7.548237 7.627972 5.415590 5.527546 19 H 2.559177 7.297068 7.876917 5.835486 5.578756 20 H 2.507993 8.117128 8.547562 6.695066 6.482373 6 7 8 9 10 6 C 0.000000 7 C 1.527038 0.000000 8 C 2.963445 4.357377 0.000000 9 C 3.897248 2.525082 6.839954 0.000000 10 H 3.994244 2.815174 6.716174 1.924934 0.000000 11 H 3.847916 3.348213 6.509455 2.756372 4.120553 12 H 3.509639 2.783258 6.118029 2.571045 4.221506 13 H 2.756194 2.162725 5.588891 2.152368 2.318537 14 H 1.094773 2.174239 3.107809 4.202985 3.940941 15 H 1.090541 2.162229 3.041686 4.239819 4.728178 16 H 2.161410 1.098451 4.677348 2.700392 2.285796 17 H 2.160203 1.097874 4.627358 2.775568 3.472160 18 H 3.112384 4.528427 1.091469 6.921696 7.078859 19 H 3.122959 4.578371 1.091604 6.954793 6.633339 20 H 3.932473 5.221649 1.091926 7.739506 7.546757 11 12 13 14 15 11 H 0.000000 12 H 1.614377 0.000000 13 H 2.303347 2.905019 0.000000 14 H 4.053544 4.129825 2.578131 0.000000 15 H 3.504930 3.138195 3.098039 1.781016 0.000000 16 H 4.187383 3.725576 2.535423 2.519290 3.067367 17 H 3.672374 2.613946 3.062837 3.076280 2.503944 18 H 6.210625 5.796772 5.680142 3.393345 2.794640 19 H 6.556504 6.424846 5.438688 2.872239 3.306411 20 H 7.551739 7.059988 6.598483 4.113580 4.059089 16 17 18 19 20 16 H 0.000000 17 H 1.756281 0.000000 18 H 5.075825 4.694322 0.000000 19 H 4.818048 5.077495 1.797211 0.000000 20 H 5.433377 5.385999 1.782819 1.782455 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.250016 -0.470249 -0.274194 2 8 0 -3.303450 -1.491156 0.622420 3 8 0 -3.898692 0.063132 -0.854968 4 7 0 -1.923590 1.890923 -0.069405 5 6 0 -1.885860 0.518042 0.417789 6 6 0 0.668965 0.490655 0.421495 7 6 0 -0.602231 -0.192303 -0.077978 8 6 0 3.621385 0.745337 0.440317 9 6 0 -3.124046 -0.297171 -0.003874 10 1 0 -2.603249 -1.632490 1.281064 11 1 0 -2.676154 2.392288 0.400834 12 1 0 -2.205789 1.864264 -1.050427 13 1 0 -1.859286 0.550694 1.517374 14 1 0 0.717771 0.476319 1.515086 15 1 0 0.703866 1.524077 0.074938 16 1 0 -0.606804 -1.244383 0.237781 17 1 0 -0.609812 -0.202099 -1.175782 18 1 0 3.489242 1.745745 0.024351 19 1 0 3.574994 0.769217 1.530673 20 1 0 4.587655 0.345205 0.126438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8313200 0.3856623 0.3595171 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.6301229950 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.73146250 A.U. after 12 cycles Convg = 0.7113D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000352919 RMS 0.000093078 Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.55D-01 RLast= 1.40D-01 DXMaxT set to 4.30D-01 Eigenvalues --- 0.00219 0.00232 0.00233 0.00257 0.00324 Eigenvalues --- 0.00379 0.02156 0.03567 0.04406 0.04752 Eigenvalues --- 0.04898 0.04964 0.05247 0.05522 0.05618 Eigenvalues --- 0.06655 0.08334 0.09761 0.10251 0.11112 Eigenvalues --- 0.12181 0.13613 0.14913 0.15062 0.15277 Eigenvalues --- 0.15948 0.16004 0.16007 0.16025 0.16356 Eigenvalues --- 0.18346 0.19564 0.21704 0.22609 0.24159 Eigenvalues --- 0.25175 0.27418 0.28083 0.28363 0.31990 Eigenvalues --- 0.34384 0.34422 0.34535 0.34592 0.34634 Eigenvalues --- 0.34704 0.34746 0.34870 0.36793 0.43866 Eigenvalues --- 0.44004 0.55323 0.67760 1.007971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.11454 -0.14628 -0.07024 -0.00380 0.12940 DIIS coeff's: -0.01802 -0.04506 0.03947 Cosine: 0.584 > 0.500 Length: 1.916 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00902629 RMS(Int)= 0.00004857 Iteration 2 RMS(Cart)= 0.00006776 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73528 0.00003 0.00009 0.00012 0.00021 3.73549 R2 3.71697 -0.00002 -0.00002 -0.00005 -0.00007 3.71689 R3 2.57033 -0.00019 -0.00056 -0.00024 -0.00080 2.56953 R4 1.83612 0.00030 0.00094 -0.00006 0.00088 1.83700 R5 2.27887 0.00001 0.00015 -0.00009 0.00005 2.27892 R6 2.75381 -0.00017 0.00017 -0.00040 -0.00023 2.75357 R7 1.92608 -0.00000 0.00018 -0.00020 -0.00002 1.92606 R8 1.92970 -0.00001 0.00012 -0.00016 -0.00004 1.92966 R9 2.92638 0.00000 -0.00015 -0.00016 -0.00031 2.92606 R10 2.91256 0.00034 0.00101 0.00061 0.00162 2.91418 R11 2.07944 -0.00003 -0.00005 -0.00001 -0.00006 2.07938 R12 2.88568 -0.00004 0.00011 -0.00033 -0.00022 2.88546 R13 2.06882 -0.00003 -0.00001 -0.00009 -0.00010 2.06872 R14 2.06082 0.00007 0.00006 0.00016 0.00022 2.06104 R15 2.07577 -0.00008 0.00007 -0.00031 -0.00025 2.07552 R16 2.07468 0.00003 -0.00004 0.00008 0.00004 2.07473 R17 2.06258 0.00000 -0.00002 0.00002 0.00000 2.06258 R18 2.06283 0.00000 -0.00001 0.00000 -0.00001 2.06282 R19 2.06344 -0.00000 0.00001 -0.00001 -0.00001 2.06343 A1 1.70055 -0.00003 0.00008 -0.00011 -0.00003 1.70052 A2 1.92279 -0.00008 -0.00033 -0.00040 -0.00073 1.92206 A3 1.90529 0.00006 0.00092 0.00024 0.00116 1.90645 A4 1.87942 0.00010 -0.00002 0.00106 0.00104 1.88046 A5 1.82557 0.00001 0.00082 0.00051 0.00132 1.82689 A6 1.92472 0.00023 0.00031 0.00012 0.00049 1.92521 A7 1.96713 -0.00023 -0.00160 -0.00026 -0.00186 1.96527 A8 1.88257 0.00002 0.00030 0.00017 0.00045 1.88302 A9 1.91315 -0.00007 -0.00139 0.00055 -0.00082 1.91233 A10 1.88968 -0.00006 0.00038 0.00024 0.00062 1.89030 A11 1.88439 0.00011 0.00209 -0.00083 0.00125 1.88564 A12 1.91062 0.00009 0.00021 0.00017 0.00038 1.91100 A13 1.88552 -0.00001 -0.00016 0.00034 0.00018 1.88570 A14 1.89993 -0.00005 -0.00055 -0.00021 -0.00076 1.89917 A15 1.93691 -0.00003 0.00019 -0.00018 0.00001 1.93692 A16 1.92465 -0.00004 0.00023 -0.00052 -0.00029 1.92436 A17 1.90543 0.00004 0.00005 0.00042 0.00047 1.90591 A18 1.96077 0.00010 0.00027 0.00000 0.00028 1.96105 A19 1.92183 -0.00011 -0.00048 -0.00058 -0.00105 1.92078 A20 1.89494 -0.00003 -0.00076 0.00047 -0.00030 1.89464 A21 1.91538 0.00001 0.00030 -0.00014 0.00016 1.91554 A22 1.91432 -0.00002 0.00047 -0.00008 0.00039 1.91471 A23 1.85341 0.00005 0.00017 0.00035 0.00053 1.85394 A24 1.92154 -0.00001 0.00003 -0.00011 -0.00008 1.92146 A25 1.92488 0.00003 0.00003 0.00024 0.00027 1.92516 A26 1.86094 -0.00003 -0.00017 -0.00016 -0.00033 1.86061 A27 1.93422 -0.00001 0.00005 -0.00002 0.00004 1.93426 A28 1.91077 0.00002 0.00005 0.00004 0.00009 1.91086 A29 1.91001 -0.00000 -0.00000 -0.00000 -0.00000 1.91001 A30 2.09731 0.00035 0.00098 0.00041 0.00141 2.09871 A31 2.03119 -0.00019 0.00012 -0.00015 -0.00001 2.03118 A32 2.15448 -0.00016 -0.00112 -0.00028 -0.00138 2.15311 D1 3.06996 -0.00001 -0.00445 0.00394 -0.00051 3.06945 D2 -1.10212 -0.00000 -0.00419 0.00403 -0.00016 -1.10228 D3 0.96498 0.00001 -0.00452 0.00460 0.00008 0.96506 D4 -1.06308 -0.00000 0.00115 -0.00097 0.00017 -1.06291 D5 1.07673 0.00000 0.00125 -0.00090 0.00035 1.07708 D6 -3.13431 0.00000 0.00117 -0.00086 0.00030 -3.13401 D7 -3.13535 0.00007 0.00164 0.00076 0.00238 -3.13296 D8 0.02749 0.00008 -0.00019 0.00145 0.00127 0.02876 D9 -2.96085 -0.00005 -0.00282 -0.00521 -0.00803 -2.96887 D10 1.17804 0.00004 -0.00019 -0.00582 -0.00601 1.17203 D11 -0.90050 0.00003 -0.00199 -0.00475 -0.00674 -0.90724 D12 1.34999 -0.00014 -0.00421 -0.00646 -0.01068 1.33931 D13 -0.79431 -0.00006 -0.00158 -0.00708 -0.00866 -0.80297 D14 -2.87286 -0.00007 -0.00338 -0.00601 -0.00939 -2.88224 D15 1.06256 0.00011 0.00209 0.00008 0.00216 1.06472 D16 -3.08003 0.00011 0.00231 -0.00051 0.00180 -3.07823 D17 -1.05772 0.00010 0.00184 -0.00014 0.00169 -1.05603 D18 -3.04505 -0.00007 -0.00065 0.00021 -0.00043 -3.04548 D19 -0.90446 -0.00006 -0.00042 -0.00038 -0.00079 -0.90525 D20 1.11785 -0.00008 -0.00089 -0.00001 -0.00090 1.11695 D21 -0.99341 -0.00001 0.00131 -0.00033 0.00097 -0.99244 D22 1.14718 -0.00001 0.00154 -0.00093 0.00061 1.14779 D23 -3.11369 -0.00003 0.00106 -0.00056 0.00050 -3.11319 D24 -2.91884 0.00004 0.01867 -0.00089 0.01776 -2.90108 D25 0.24476 0.00004 0.01679 -0.00019 0.01657 0.26134 D26 1.21359 -0.00005 0.02026 -0.00126 0.01903 1.23261 D27 -1.90599 -0.00005 0.01838 -0.00056 0.01784 -1.88816 D28 -0.84136 -0.00000 0.01939 -0.00138 0.01802 -0.82334 D29 2.32225 0.00000 0.01751 -0.00068 0.01683 2.33908 D30 -3.13127 0.00000 0.00360 -0.00027 0.00333 -3.12794 D31 1.00769 0.00007 0.00381 0.00057 0.00438 1.01206 D32 -1.02210 0.00001 0.00314 0.00027 0.00341 -1.01869 D33 1.07226 -0.00002 0.00355 -0.00069 0.00286 1.07512 D34 -1.07197 0.00004 0.00376 0.00015 0.00390 -1.06806 D35 -3.10176 -0.00001 0.00309 -0.00015 0.00294 -3.09882 D36 -1.04141 -0.00003 0.00320 -0.00074 0.00245 -1.03895 D37 3.09755 0.00003 0.00341 0.00009 0.00350 3.10105 D38 1.06776 -0.00002 0.00274 -0.00021 0.00253 1.07029 Item Value Threshold Converged? Maximum Force 0.000353 0.002500 YES RMS Force 0.000093 0.001667 YES Maximum Displacement 0.051065 0.010000 NO RMS Displacement 0.009030 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 5.731286 0.000000 3 O 6.188157 2.226034 0.000000 4 N 4.799536 3.714883 2.802396 0.000000 5 C 4.308493 2.467842 2.424454 1.457129 0.000000 6 C 1.976737 4.451038 4.755793 2.988929 2.554974 7 C 2.872852 3.087818 3.388229 2.467142 1.548407 8 C 1.966896 7.289274 7.652798 5.685536 5.511810 9 C 5.383876 1.359737 1.205952 2.495707 1.542117 10 H 5.251796 0.972098 3.019583 3.829972 2.425329 11 H 5.740067 3.930544 2.914987 1.019225 2.034804 12 H 5.081217 3.909786 2.480198 1.021131 2.018111 13 H 4.599436 2.651583 3.171166 2.078234 1.100362 14 H 2.538973 4.568834 5.204113 3.393898 2.827092 15 H 2.547080 5.049366 4.911661 2.657607 2.798119 16 H 3.006746 2.747246 3.697516 3.413859 2.184058 17 H 3.009504 3.498423 3.301478 2.706818 2.164452 18 H 2.556353 7.555975 7.619030 5.414952 5.526192 19 H 2.559353 7.305394 7.872062 5.838238 5.579810 20 H 2.507687 8.128982 8.537355 6.694946 6.482108 6 7 8 9 10 6 C 0.000000 7 C 1.526919 0.000000 8 C 2.963458 4.357441 0.000000 9 C 3.897485 2.524917 6.840122 0.000000 10 H 4.006682 2.832433 6.733254 1.924444 0.000000 11 H 3.852816 3.349358 6.514161 2.753135 4.108367 12 H 3.504968 2.778977 6.110052 2.573619 4.223943 13 H 2.756385 2.163021 5.589662 2.154036 2.307373 14 H 1.094721 2.174100 3.108064 4.204420 3.946966 15 H 1.090656 2.162001 3.041108 4.239320 4.735915 16 H 2.161322 1.098320 4.679088 2.699137 2.310480 17 H 2.160403 1.097898 4.626872 2.774397 3.493507 18 H 3.112201 4.528084 1.091471 6.920838 7.092433 19 H 3.123369 4.578871 1.091599 6.956235 6.646769 20 H 3.932362 5.221613 1.091922 7.739467 7.567246 11 12 13 14 15 11 H 0.000000 12 H 1.615171 0.000000 13 H 2.306913 2.906494 0.000000 14 H 4.062921 4.128801 2.579960 0.000000 15 H 3.508523 3.132506 3.096022 1.781368 0.000000 16 H 4.187570 3.721673 2.535077 2.517792 3.067250 17 H 3.670843 2.607375 3.062878 3.076334 2.504936 18 H 6.213641 5.787842 5.679013 3.393370 2.793783 19 H 6.564582 6.419851 5.440716 2.872944 3.306453 20 H 7.555571 7.050676 6.599593 4.113822 4.058315 16 17 18 19 20 16 H 0.000000 17 H 1.756547 0.000000 18 H 5.077036 4.694120 0.000000 19 H 4.819363 5.077478 1.797231 0.000000 20 H 5.435571 5.384964 1.782874 1.782446 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.250494 -0.469933 -0.275727 2 8 0 -3.317272 -1.481374 0.632358 3 8 0 -3.886253 0.058740 -0.870818 4 7 0 -1.923390 1.890304 -0.067098 5 6 0 -1.885392 0.517263 0.419256 6 6 0 0.669398 0.487215 0.425338 7 6 0 -0.602056 -0.193148 -0.076653 8 6 0 3.621740 0.743017 0.443380 9 6 0 -3.123872 -0.296875 -0.006738 10 1 0 -2.625647 -1.617045 1.301852 11 1 0 -2.680576 2.390129 0.397298 12 1 0 -2.195651 1.864511 -1.050926 13 1 0 -1.860039 0.548762 1.518874 14 1 0 0.718654 0.467934 1.518781 15 1 0 0.704313 1.522133 0.082908 16 1 0 -0.608778 -1.245514 0.237651 17 1 0 -0.609038 -0.200868 -1.174501 18 1 0 3.488710 1.745244 0.032096 19 1 0 3.576480 0.761887 1.533878 20 1 0 4.587808 0.344645 0.126668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8289208 0.3853573 0.3596507 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.5619819818 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.73146252 A.U. after 11 cycles Convg = 0.6096D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000297394 RMS 0.000069306 Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.05D-02 RLast= 4.94D-02 DXMaxT set to 2.15D-01 Eigenvalues --- 0.00226 0.00232 0.00236 0.00246 0.00314 Eigenvalues --- 0.00331 0.02092 0.03592 0.04383 0.04695 Eigenvalues --- 0.04856 0.04964 0.05299 0.05553 0.05625 Eigenvalues --- 0.06698 0.08333 0.09767 0.10253 0.11139 Eigenvalues --- 0.12296 0.13616 0.14901 0.15089 0.15292 Eigenvalues --- 0.15929 0.15998 0.16005 0.16058 0.16504 Eigenvalues --- 0.18931 0.19413 0.21657 0.22434 0.24737 Eigenvalues --- 0.25202 0.27520 0.27867 0.28147 0.32108 Eigenvalues --- 0.34353 0.34427 0.34532 0.34580 0.34634 Eigenvalues --- 0.34704 0.34745 0.34766 0.36962 0.43977 Eigenvalues --- 0.44119 0.56695 0.71826 1.008641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.34719 0.05368 -0.48627 0.00939 0.09345 DIIS coeff's: -0.00906 -0.00218 -0.00672 0.00052 Cosine: 0.986 > 0.500 Length: 1.215 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00864485 RMS(Int)= 0.00004858 Iteration 2 RMS(Cart)= 0.00006918 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73549 0.00001 0.00001 0.00001 0.00002 3.73551 R2 3.71689 -0.00000 -0.00003 0.00004 0.00000 3.71690 R3 2.56953 0.00006 -0.00005 0.00008 0.00002 2.56955 R4 1.83700 -0.00012 0.00027 -0.00025 0.00003 1.83703 R5 2.27892 -0.00006 -0.00008 -0.00007 -0.00015 2.27877 R6 2.75357 -0.00020 -0.00089 -0.00017 -0.00106 2.75252 R7 1.92606 -0.00004 -0.00000 -0.00011 -0.00012 1.92594 R8 1.92966 -0.00007 -0.00005 -0.00016 -0.00021 1.92945 R9 2.92606 -0.00006 0.00018 -0.00007 0.00011 2.92617 R10 2.91418 0.00008 0.00050 0.00041 0.00091 2.91509 R11 2.07938 -0.00002 -0.00000 0.00003 0.00002 2.07941 R12 2.88546 0.00004 -0.00002 0.00014 0.00012 2.88558 R13 2.06872 -0.00002 -0.00003 -0.00004 -0.00007 2.06866 R14 2.06104 0.00001 0.00009 -0.00005 0.00004 2.06109 R15 2.07552 -0.00000 -0.00002 -0.00007 -0.00009 2.07543 R16 2.07473 0.00001 0.00011 -0.00002 0.00009 2.07482 R17 2.06258 -0.00000 -0.00001 0.00000 -0.00001 2.06257 R18 2.06282 0.00000 -0.00000 0.00001 0.00000 2.06282 R19 2.06343 0.00000 -0.00001 0.00001 -0.00000 2.06343 A1 1.70052 -0.00003 0.00007 -0.00013 -0.00005 1.70047 A2 1.92206 -0.00000 -0.00035 0.00045 0.00010 1.92216 A3 1.90645 -0.00002 -0.00019 0.00004 -0.00014 1.90631 A4 1.88046 -0.00007 0.00025 0.00011 0.00036 1.88082 A5 1.82689 0.00003 -0.00042 0.00003 -0.00040 1.82649 A6 1.92521 0.00015 0.00034 0.00019 0.00052 1.92573 A7 1.96527 0.00012 0.00055 0.00035 0.00089 1.96617 A8 1.88302 -0.00006 0.00034 -0.00033 0.00001 1.88303 A9 1.91233 -0.00030 0.00023 -0.00034 -0.00011 1.91222 A10 1.89030 0.00001 -0.00016 -0.00022 -0.00038 1.88991 A11 1.88564 0.00008 -0.00134 0.00033 -0.00101 1.88463 A12 1.91100 0.00003 0.00005 0.00012 0.00017 1.91117 A13 1.88570 -0.00001 0.00014 -0.00014 0.00001 1.88571 A14 1.89917 -0.00002 -0.00005 -0.00003 -0.00009 1.89908 A15 1.93692 -0.00001 -0.00008 0.00000 -0.00008 1.93684 A16 1.92436 0.00000 -0.00024 0.00017 -0.00007 1.92429 A17 1.90591 0.00000 0.00019 -0.00013 0.00006 1.90597 A18 1.96105 0.00006 0.00003 0.00011 0.00014 1.96118 A19 1.92078 -0.00012 0.00017 -0.00041 -0.00024 1.92054 A20 1.89464 -0.00000 0.00009 0.00007 0.00016 1.89480 A21 1.91554 0.00006 -0.00003 0.00019 0.00016 1.91569 A22 1.91471 -0.00003 -0.00029 0.00008 -0.00021 1.91450 A23 1.85394 0.00003 0.00003 -0.00005 -0.00002 1.85393 A24 1.92146 0.00001 -0.00002 0.00003 0.00001 1.92147 A25 1.92516 0.00000 0.00004 0.00001 0.00005 1.92520 A26 1.86061 0.00000 -0.00014 0.00010 -0.00005 1.86056 A27 1.93426 -0.00001 0.00005 -0.00007 -0.00002 1.93424 A28 1.91086 -0.00000 0.00006 -0.00004 0.00002 1.91088 A29 1.91001 -0.00000 0.00001 -0.00002 -0.00001 1.91000 A30 2.09871 0.00005 0.00040 -0.00025 0.00016 2.09887 A31 2.03118 -0.00017 -0.00096 0.00010 -0.00086 2.03032 A32 2.15311 0.00011 0.00053 0.00015 0.00068 2.15379 D1 3.06945 0.00000 -0.00072 -0.00013 -0.00085 3.06860 D2 -1.10228 0.00000 -0.00070 -0.00014 -0.00084 -1.10312 D3 0.96506 -0.00001 -0.00043 -0.00038 -0.00081 0.96425 D4 -1.06291 0.00000 0.00028 -0.00008 0.00020 -1.06271 D5 1.07708 -0.00000 0.00035 -0.00013 0.00021 1.07730 D6 -3.13401 -0.00000 0.00029 -0.00010 0.00020 -3.13381 D7 -3.13296 -0.00004 0.00056 0.00099 0.00155 -3.13141 D8 0.02876 0.00010 0.00190 0.00092 0.00281 0.03158 D9 -2.96887 -0.00011 -0.00233 -0.00271 -0.00504 -2.97391 D10 1.17203 0.00008 -0.00325 -0.00266 -0.00591 1.16612 D11 -0.90724 -0.00005 -0.00213 -0.00306 -0.00520 -0.91244 D12 1.33931 -0.00009 -0.00186 -0.00282 -0.00468 1.33463 D13 -0.80297 0.00009 -0.00279 -0.00277 -0.00556 -0.80853 D14 -2.88224 -0.00004 -0.00167 -0.00317 -0.00484 -2.88709 D15 1.06472 -0.00002 0.00048 -0.00051 -0.00004 1.06468 D16 -3.07823 0.00002 0.00058 -0.00049 0.00009 -3.07815 D17 -1.05603 -0.00002 0.00076 -0.00073 0.00003 -1.05600 D18 -3.04548 0.00004 0.00154 -0.00017 0.00137 -3.04411 D19 -0.90525 0.00007 0.00165 -0.00015 0.00150 -0.90375 D20 1.11695 0.00003 0.00183 -0.00039 0.00144 1.11840 D21 -0.99244 -0.00003 -0.00003 -0.00009 -0.00012 -0.99256 D22 1.14779 0.00000 0.00007 -0.00007 0.00001 1.14780 D23 -3.11319 -0.00003 0.00026 -0.00031 -0.00005 -3.11324 D24 -2.90108 -0.00013 -0.02005 0.00040 -0.01965 -2.92073 D25 0.26134 0.00001 -0.01867 0.00033 -0.01834 0.24299 D26 1.23261 -0.00019 -0.02103 0.00016 -0.02087 1.21174 D27 -1.88816 -0.00005 -0.01965 0.00009 -0.01956 -1.90771 D28 -0.82334 -0.00008 -0.02019 0.00042 -0.01977 -0.84311 D29 2.33908 0.00006 -0.01881 0.00035 -0.01846 2.32062 D30 -3.12794 -0.00003 0.00121 -0.00084 0.00037 -3.12757 D31 1.01206 0.00004 0.00100 -0.00053 0.00047 1.01253 D32 -1.01869 -0.00001 0.00115 -0.00063 0.00052 -1.01817 D33 1.07512 -0.00003 0.00105 -0.00075 0.00030 1.07543 D34 -1.06806 0.00004 0.00084 -0.00044 0.00040 -1.06766 D35 -3.09882 -0.00001 0.00099 -0.00054 0.00045 -3.09837 D36 -1.03895 -0.00003 0.00103 -0.00070 0.00033 -1.03862 D37 3.10105 0.00004 0.00082 -0.00039 0.00042 3.10147 D38 1.07029 -0.00001 0.00097 -0.00049 0.00047 1.07077 Item Value Threshold Converged? Maximum Force 0.000297 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.050022 0.010000 NO RMS Displacement 0.008643 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 5.716492 0.000000 3 O 6.199350 2.226078 0.000000 4 N 4.800015 3.716844 2.802187 0.000000 5 C 4.308778 2.467618 2.425262 1.456570 0.000000 6 C 1.976749 4.442037 4.762868 2.989424 2.555193 7 C 2.873075 3.076062 3.396871 2.467187 1.548465 8 C 1.966898 7.278319 7.661363 5.685648 5.511902 9 C 5.384385 1.359749 1.205874 2.496397 1.542600 10 H 5.227704 0.972113 3.019637 3.832124 2.424728 11 H 5.741998 3.936553 2.904130 1.019163 2.034166 12 H 5.077989 3.910837 2.487808 1.021021 2.017795 13 H 4.599511 2.657233 3.166682 2.077767 1.100375 14 H 2.538966 4.563248 5.207583 3.394359 2.827389 15 H 2.547038 5.042779 4.918359 2.658227 2.798163 16 H 3.007400 2.730715 3.705502 3.413560 2.183900 17 H 3.009327 3.483718 3.315599 2.707230 2.164658 18 H 2.556357 7.545986 7.626886 5.414714 5.525809 19 H 2.559391 7.297248 7.878683 5.838564 5.580299 20 H 2.507649 8.116288 8.547193 6.695031 6.482212 6 7 8 9 10 6 C 0.000000 7 C 1.526982 0.000000 8 C 2.963399 4.357499 0.000000 9 C 3.897963 2.525260 6.840547 0.000000 10 H 3.991651 2.813310 6.715531 1.924531 0.000000 11 H 3.855235 3.349587 6.516977 2.751035 4.118194 12 H 3.502292 2.776959 6.106013 2.576866 4.223050 13 H 2.756342 2.162796 5.589810 2.153709 2.317429 14 H 1.094686 2.174072 3.108482 4.204516 3.937647 15 H 1.090680 2.162024 3.040524 4.240125 4.724874 16 H 2.161456 1.098272 4.679790 2.698455 2.282400 17 H 2.160338 1.097946 4.626355 2.775497 3.470923 18 H 3.112021 4.527760 1.091466 6.920991 7.076553 19 H 3.123456 4.579250 1.091600 6.956904 6.633283 20 H 3.932294 5.221690 1.091922 7.739893 7.546913 11 12 13 14 15 11 H 0.000000 12 H 1.614787 0.000000 13 H 2.308054 2.906618 0.000000 14 H 4.066211 4.126781 2.580031 0.000000 15 H 3.511438 3.129382 3.095862 1.781396 0.000000 16 H 4.187176 3.720005 2.534591 2.517728 3.067328 17 H 3.670396 2.605169 3.062857 3.076234 2.504963 18 H 6.216237 5.783165 5.678791 3.393788 2.793056 19 H 6.568158 6.416454 5.441267 2.873552 3.305889 20 H 7.558162 7.046464 6.599773 4.114195 4.057759 16 17 18 19 20 16 H 0.000000 17 H 1.756536 0.000000 18 H 5.077296 4.693215 0.000000 19 H 4.820403 5.077317 1.797216 0.000000 20 H 5.436372 5.384393 1.782882 1.782442 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.250129 -0.469667 -0.275140 2 8 0 -3.302398 -1.491664 0.621096 3 8 0 -3.898908 0.064080 -0.855135 4 7 0 -1.924436 1.890579 -0.069252 5 6 0 -1.885924 0.518769 0.418853 6 6 0 0.669081 0.488370 0.424850 7 6 0 -0.602607 -0.192624 -0.075881 8 6 0 3.621277 0.745324 0.440706 9 6 0 -3.124675 -0.297386 -0.004232 10 1 0 -2.603336 -1.630482 1.282190 11 1 0 -2.684737 2.389319 0.391068 12 1 0 -2.192406 1.863371 -1.054106 13 1 0 -1.860242 0.551829 1.518431 14 1 0 0.718511 0.470628 1.518275 15 1 0 0.703942 1.522806 0.080889 16 1 0 -0.609706 -1.244403 0.240205 17 1 0 -0.609417 -0.202236 -1.173764 18 1 0 3.487500 1.746688 0.027582 19 1 0 3.576782 0.766303 1.531197 20 1 0 4.587299 0.346761 0.124094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8313800 0.3856271 0.3595266 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.6199208560 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.73146727 A.U. after 11 cycles Convg = 0.7121D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000174414 RMS 0.000025607 Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 4.96D-02 DXMaxT set to 2.15D-01 Eigenvalues --- 0.00197 0.00231 0.00233 0.00237 0.00322 Eigenvalues --- 0.00339 0.01855 0.03602 0.04409 0.04691 Eigenvalues --- 0.04882 0.04965 0.05327 0.05587 0.05649 Eigenvalues --- 0.06689 0.08268 0.09771 0.10253 0.11154 Eigenvalues --- 0.12231 0.13614 0.14914 0.15106 0.15378 Eigenvalues --- 0.15924 0.15995 0.16005 0.16050 0.16500 Eigenvalues --- 0.18582 0.19678 0.21693 0.22402 0.24446 Eigenvalues --- 0.25260 0.27531 0.28081 0.29775 0.32421 Eigenvalues --- 0.34361 0.34450 0.34535 0.34575 0.34634 Eigenvalues --- 0.34705 0.34748 0.34762 0.36886 0.43993 Eigenvalues --- 0.44088 0.58167 0.74100 1.008551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.484 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.37294 -0.28240 -0.23123 0.16524 -0.01111 DIIS coeff's: -0.00053 -0.02170 0.00305 0.00575 Cosine: 0.946 > 0.500 Length: 1.394 GDIIS step was calculated using 9 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00196165 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73551 0.00000 0.00003 -0.00000 0.00002 3.73554 R2 3.71690 -0.00000 -0.00001 -0.00003 -0.00004 3.71686 R3 2.56955 0.00010 -0.00013 0.00016 0.00003 2.56958 R4 1.83703 -0.00017 -0.00008 -0.00011 -0.00019 1.83683 R5 2.27877 -0.00002 -0.00001 -0.00002 -0.00002 2.27875 R6 2.75252 0.00000 -0.00001 -0.00006 -0.00008 2.75244 R7 1.92594 0.00000 -0.00006 0.00004 -0.00002 1.92592 R8 1.92945 0.00000 -0.00009 0.00006 -0.00003 1.92942 R9 2.92617 0.00002 -0.00014 0.00011 -0.00003 2.92615 R10 2.91509 -0.00001 0.00027 -0.00005 0.00022 2.91532 R11 2.07941 -0.00000 -0.00003 0.00003 -0.00000 2.07941 R12 2.88558 -0.00001 -0.00001 -0.00003 -0.00004 2.88554 R13 2.06866 -0.00000 -0.00004 0.00002 -0.00002 2.06864 R14 2.06109 -0.00000 0.00005 -0.00005 -0.00001 2.06108 R15 2.07543 -0.00000 -0.00010 0.00006 -0.00004 2.07539 R16 2.07482 -0.00000 -0.00000 0.00001 0.00001 2.07482 R17 2.06257 0.00000 0.00001 0.00001 0.00001 2.06258 R18 2.06282 0.00000 0.00001 0.00000 0.00001 2.06283 R19 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 A1 1.70047 -0.00003 -0.00007 -0.00010 -0.00016 1.70030 A2 1.92216 -0.00001 -0.00004 0.00002 -0.00001 1.92215 A3 1.90631 -0.00002 0.00016 -0.00018 -0.00002 1.90629 A4 1.88082 0.00001 0.00013 0.00006 0.00020 1.88101 A5 1.82649 0.00001 0.00023 -0.00007 0.00016 1.82665 A6 1.92573 -0.00000 0.00014 -0.00013 0.00000 1.92574 A7 1.96617 -0.00002 -0.00020 0.00008 -0.00012 1.96605 A8 1.88303 0.00000 -0.00018 0.00011 -0.00007 1.88296 A9 1.91222 0.00002 -0.00002 -0.00011 -0.00013 1.91209 A10 1.88991 -0.00000 -0.00001 0.00005 0.00004 1.88995 A11 1.88463 0.00001 0.00029 0.00000 0.00029 1.88492 A12 1.91117 0.00001 0.00009 -0.00000 0.00009 1.91126 A13 1.88571 -0.00000 0.00003 -0.00003 -0.00000 1.88571 A14 1.89908 -0.00001 -0.00014 0.00005 -0.00009 1.89900 A15 1.93684 -0.00000 -0.00002 0.00002 -0.00000 1.93683 A16 1.92429 0.00001 -0.00001 0.00010 0.00009 1.92438 A17 1.90597 -0.00001 0.00004 -0.00014 -0.00009 1.90587 A18 1.96118 -0.00001 0.00008 -0.00005 0.00003 1.96122 A19 1.92054 0.00001 -0.00039 0.00023 -0.00016 1.92038 A20 1.89480 0.00000 0.00002 0.00008 0.00010 1.89490 A21 1.91569 -0.00001 0.00009 -0.00011 -0.00002 1.91567 A22 1.91450 -0.00000 0.00007 -0.00005 0.00001 1.91451 A23 1.85393 -0.00000 0.00014 -0.00010 0.00004 1.85397 A24 1.92147 0.00000 -0.00001 0.00002 0.00001 1.92148 A25 1.92520 -0.00000 0.00006 -0.00007 -0.00001 1.92519 A26 1.86056 0.00001 0.00000 0.00005 0.00006 1.86062 A27 1.93424 -0.00000 -0.00004 -0.00000 -0.00004 1.93420 A28 1.91088 -0.00000 -0.00000 -0.00001 -0.00001 1.91086 A29 1.91000 -0.00000 -0.00002 0.00001 -0.00000 1.91000 A30 2.09887 -0.00004 0.00004 -0.00007 -0.00003 2.09884 A31 2.03032 0.00008 0.00011 0.00014 0.00025 2.03057 A32 2.15379 -0.00004 -0.00015 -0.00008 -0.00023 2.15356 D1 3.06860 0.00000 0.00040 -0.00083 -0.00044 3.06816 D2 -1.10312 0.00000 0.00044 -0.00083 -0.00039 -1.10351 D3 0.96425 -0.00001 0.00043 -0.00099 -0.00055 0.96370 D4 -1.06271 0.00000 0.00003 0.00034 0.00037 -1.06233 D5 1.07730 -0.00000 0.00002 0.00030 0.00032 1.07762 D6 -3.13381 0.00000 0.00004 0.00031 0.00035 -3.13346 D7 -3.13141 0.00004 0.00036 0.00086 0.00122 -3.13019 D8 0.03158 0.00003 0.00026 0.00113 0.00139 0.03297 D9 -2.97391 -0.00001 -0.00268 -0.00155 -0.00423 -2.97814 D10 1.16612 -0.00001 -0.00260 -0.00138 -0.00398 1.16214 D11 -0.91244 -0.00001 -0.00272 -0.00150 -0.00422 -0.91666 D12 1.33463 -0.00001 -0.00310 -0.00141 -0.00451 1.33012 D13 -0.80853 -0.00002 -0.00302 -0.00124 -0.00426 -0.81279 D14 -2.88709 -0.00002 -0.00314 -0.00136 -0.00451 -2.89159 D15 1.06468 0.00000 -0.00070 -0.00014 -0.00083 1.06385 D16 -3.07815 -0.00000 -0.00081 -0.00014 -0.00095 -3.07910 D17 -1.05600 0.00000 -0.00085 -0.00009 -0.00094 -1.05694 D18 -3.04411 -0.00001 -0.00088 -0.00019 -0.00107 -3.04518 D19 -0.90375 -0.00002 -0.00099 -0.00020 -0.00119 -0.90494 D20 1.11840 -0.00001 -0.00103 -0.00015 -0.00118 1.11722 D21 -0.99256 0.00001 -0.00055 -0.00022 -0.00077 -0.99333 D22 1.14780 0.00000 -0.00066 -0.00023 -0.00089 1.14691 D23 -3.11324 0.00001 -0.00070 -0.00018 -0.00088 -3.11412 D24 -2.92073 0.00001 0.00280 -0.00021 0.00259 -2.91814 D25 0.24299 0.00001 0.00270 0.00007 0.00277 0.24576 D26 1.21174 0.00001 0.00280 -0.00003 0.00276 1.21451 D27 -1.90771 0.00001 0.00269 0.00025 0.00294 -1.90477 D28 -0.84311 0.00000 0.00265 -0.00003 0.00262 -0.84048 D29 2.32062 0.00000 0.00254 0.00025 0.00280 2.32342 D30 -3.12757 0.00000 -0.00007 0.00003 -0.00004 -3.12760 D31 1.01253 -0.00000 0.00032 -0.00015 0.00016 1.01269 D32 -1.01817 0.00000 0.00006 0.00006 0.00012 -1.01806 D33 1.07543 -0.00000 -0.00015 0.00006 -0.00009 1.07534 D34 -1.06766 -0.00000 0.00024 -0.00013 0.00011 -1.06755 D35 -3.09837 -0.00000 -0.00002 0.00009 0.00007 -3.09830 D36 -1.03862 0.00000 -0.00018 0.00015 -0.00003 -1.03865 D37 3.10147 -0.00000 0.00020 -0.00003 0.00017 3.10164 D38 1.07077 0.00000 -0.00006 0.00018 0.00013 1.07090 Item Value Threshold Converged? Maximum Force 0.000174 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.009874 0.010000 YES RMS Displacement 0.001962 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.9767 -DE/DX = 0.0 ! ! R2 R(1,8) 1.9669 -DE/DX = 0.0 ! ! R3 R(2,9) 1.3597 -DE/DX = 0.0001 ! ! R4 R(2,10) 0.9721 -DE/DX = -0.0002 ! ! R5 R(3,9) 1.2059 -DE/DX = 0.0 ! ! R6 R(4,5) 1.4566 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0192 -DE/DX = 0.0 ! ! R8 R(4,12) 1.021 -DE/DX = 0.0 ! ! R9 R(5,7) 1.5485 -DE/DX = 0.0 ! ! R10 R(5,9) 1.5426 -DE/DX = 0.0 ! ! R11 R(5,13) 1.1004 -DE/DX = 0.0 ! ! R12 R(6,7) 1.527 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0947 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0907 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0983 -DE/DX = 0.0 ! ! R16 R(7,17) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,18) 1.0915 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0916 -DE/DX = 0.0 ! ! R19 R(8,20) 1.0919 -DE/DX = 0.0 ! ! A1 A(6,1,8) 97.4296 -DE/DX = 0.0 ! ! A2 A(9,2,10) 110.1318 -DE/DX = 0.0 ! ! A3 A(5,4,11) 109.2235 -DE/DX = 0.0 ! ! A4 A(5,4,12) 107.7628 -DE/DX = 0.0 ! ! A5 A(11,4,12) 104.65 -DE/DX = 0.0 ! ! A6 A(4,5,7) 110.3363 -DE/DX = 0.0 ! ! A7 A(4,5,9) 112.653 -DE/DX = 0.0 ! ! A8 A(4,5,13) 107.8897 -DE/DX = 0.0 ! ! A9 A(7,5,9) 109.5621 -DE/DX = 0.0 ! ! A10 A(7,5,13) 108.2841 -DE/DX = 0.0 ! ! A11 A(9,5,13) 107.9813 -DE/DX = 0.0 ! ! A12 A(1,6,7) 109.5019 -DE/DX = 0.0 ! ! A13 A(1,6,14) 108.0432 -DE/DX = 0.0 ! ! A14 A(1,6,15) 108.8095 -DE/DX = 0.0 ! ! A15 A(7,6,14) 110.9726 -DE/DX = 0.0 ! ! A16 A(7,6,15) 110.2538 -DE/DX = 0.0 ! ! A17 A(14,6,15) 109.2038 -DE/DX = 0.0 ! ! A18 A(5,7,6) 112.3676 -DE/DX = 0.0 ! ! A19 A(5,7,16) 110.0389 -DE/DX = 0.0 ! ! A20 A(5,7,17) 108.5639 -DE/DX = 0.0 ! ! A21 A(6,7,16) 109.7612 -DE/DX = 0.0 ! ! A22 A(6,7,17) 109.6926 -DE/DX = 0.0 ! ! A23 A(16,7,17) 106.2222 -DE/DX = 0.0 ! ! A24 A(1,8,18) 110.092 -DE/DX = 0.0 ! ! A25 A(1,8,19) 110.306 -DE/DX = 0.0 ! ! A26 A(1,8,20) 106.6025 -DE/DX = 0.0 ! ! A27 A(18,8,19) 110.8236 -DE/DX = 0.0 ! ! A28 A(18,8,20) 109.4851 -DE/DX = 0.0 ! ! A29 A(19,8,20) 109.4351 -DE/DX = 0.0 ! ! A30 A(2,9,3) 120.2563 -DE/DX = 0.0 ! ! A31 A(2,9,5) 116.3286 -DE/DX = 0.0001 ! ! A32 A(3,9,5) 123.4029 -DE/DX = 0.0 ! ! D1 D(8,1,6,7) 175.8177 -DE/DX = 0.0 ! ! D2 D(8,1,6,14) -63.2042 -DE/DX = 0.0 ! ! D3 D(8,1,6,15) 55.2473 -DE/DX = 0.0 ! ! D4 D(6,1,8,18) -60.8887 -DE/DX = 0.0 ! ! D5 D(6,1,8,19) 61.7245 -DE/DX = 0.0 ! ! D6 D(6,1,8,20) -179.5541 -DE/DX = 0.0 ! ! D7 D(10,2,9,3) -179.4166 -DE/DX = 0.0 ! ! D8 D(10,2,9,5) 1.8092 -DE/DX = 0.0 ! ! D9 D(11,4,5,7) -170.3925 -DE/DX = 0.0 ! ! D10 D(11,4,5,9) 66.8137 -DE/DX = 0.0 ! ! D11 D(11,4,5,13) -52.279 -DE/DX = 0.0 ! ! D12 D(12,4,5,7) 76.4685 -DE/DX = 0.0 ! ! D13 D(12,4,5,9) -46.3253 -DE/DX = 0.0 ! ! D14 D(12,4,5,13) -165.418 -DE/DX = 0.0 ! ! D15 D(4,5,7,6) 61.0017 -DE/DX = 0.0 ! ! D16 D(4,5,7,16) -176.3648 -DE/DX = 0.0 ! ! D17 D(4,5,7,17) -60.5044 -DE/DX = 0.0 ! ! D18 D(9,5,7,6) -174.4144 -DE/DX = 0.0 ! ! D19 D(9,5,7,16) -51.7809 -DE/DX = 0.0 ! ! D20 D(9,5,7,17) 64.0795 -DE/DX = 0.0 ! ! D21 D(13,5,7,6) -56.8694 -DE/DX = 0.0 ! ! D22 D(13,5,7,16) 65.7641 -DE/DX = 0.0 ! ! D23 D(13,5,7,17) -178.3756 -DE/DX = 0.0 ! ! D24 D(4,5,9,2) -167.3458 -DE/DX = 0.0 ! ! D25 D(4,5,9,3) 13.9225 -DE/DX = 0.0 ! ! D26 D(7,5,9,2) 69.4279 -DE/DX = 0.0 ! ! D27 D(7,5,9,3) -109.3039 -DE/DX = 0.0 ! ! D28 D(13,5,9,2) -48.3064 -DE/DX = 0.0 ! ! D29 D(13,5,9,3) 132.9618 -DE/DX = 0.0 ! ! D30 D(1,6,7,5) -179.1964 -DE/DX = 0.0 ! ! D31 D(1,6,7,16) 58.0136 -DE/DX = 0.0 ! ! D32 D(1,6,7,17) -58.3371 -DE/DX = 0.0 ! ! D33 D(14,6,7,5) 61.6174 -DE/DX = 0.0 ! ! D34 D(14,6,7,16) -61.1726 -DE/DX = 0.0 ! ! D35 D(14,6,7,17) -177.5233 -DE/DX = 0.0 ! ! D36 D(15,6,7,5) -59.5088 -DE/DX = 0.0 ! ! D37 D(15,6,7,16) 177.7012 -DE/DX = 0.0 ! ! D38 D(15,6,7,17) 61.3505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 5.716492 0.000000 3 O 6.199350 2.226078 0.000000 4 N 4.800015 3.716844 2.802187 0.000000 5 C 4.308778 2.467618 2.425262 1.456570 0.000000 6 C 1.976749 4.442037 4.762868 2.989424 2.555193 7 C 2.873075 3.076062 3.396871 2.467187 1.548465 8 C 1.966898 7.278319 7.661363 5.685648 5.511902 9 C 5.384385 1.359749 1.205874 2.496397 1.542600 10 H 5.227704 0.972113 3.019637 3.832124 2.424728 11 H 5.741998 3.936553 2.904130 1.019163 2.034166 12 H 5.077989 3.910837 2.487808 1.021021 2.017795 13 H 4.599511 2.657233 3.166682 2.077767 1.100375 14 H 2.538966 4.563248 5.207583 3.394359 2.827389 15 H 2.547038 5.042779 4.918359 2.658227 2.798163 16 H 3.007400 2.730715 3.705502 3.413560 2.183900 17 H 3.009327 3.483718 3.315599 2.707230 2.164658 18 H 2.556357 7.545986 7.626886 5.414714 5.525809 19 H 2.559391 7.297248 7.878683 5.838564 5.580299 20 H 2.507649 8.116288 8.547193 6.695031 6.482212 6 7 8 9 10 6 C 0.000000 7 C 1.526982 0.000000 8 C 2.963399 4.357499 0.000000 9 C 3.897963 2.525260 6.840547 0.000000 10 H 3.991651 2.813310 6.715531 1.924531 0.000000 11 H 3.855235 3.349587 6.516977 2.751035 4.118194 12 H 3.502292 2.776959 6.106013 2.576866 4.223050 13 H 2.756342 2.162796 5.589810 2.153709 2.317429 14 H 1.094686 2.174072 3.108482 4.204516 3.937647 15 H 1.090680 2.162024 3.040524 4.240125 4.724874 16 H 2.161456 1.098272 4.679790 2.698455 2.282400 17 H 2.160338 1.097946 4.626355 2.775497 3.470923 18 H 3.112021 4.527760 1.091466 6.920991 7.076553 19 H 3.123456 4.579250 1.091600 6.956904 6.633283 20 H 3.932294 5.221690 1.091922 7.739893 7.546913 11 12 13 14 15 11 H 0.000000 12 H 1.614787 0.000000 13 H 2.308054 2.906618 0.000000 14 H 4.066211 4.126781 2.580031 0.000000 15 H 3.511438 3.129382 3.095862 1.781396 0.000000 16 H 4.187176 3.720005 2.534591 2.517728 3.067328 17 H 3.670396 2.605169 3.062857 3.076234 2.504963 18 H 6.216237 5.783165 5.678791 3.393788 2.793056 19 H 6.568158 6.416454 5.441267 2.873552 3.305889 20 H 7.558162 7.046464 6.599773 4.114195 4.057759 16 17 18 19 20 16 H 0.000000 17 H 1.756536 0.000000 18 H 5.077296 4.693215 0.000000 19 H 4.820403 5.077317 1.797216 0.000000 20 H 5.436372 5.384393 1.782882 1.782442 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.250129 -0.469667 -0.275140 2 8 0 -3.302398 -1.491664 0.621096 3 8 0 -3.898908 0.064080 -0.855135 4 7 0 -1.924436 1.890579 -0.069252 5 6 0 -1.885924 0.518769 0.418853 6 6 0 0.669081 0.488370 0.424850 7 6 0 -0.602607 -0.192624 -0.075881 8 6 0 3.621277 0.745324 0.440706 9 6 0 -3.124675 -0.297386 -0.004232 10 1 0 -2.603336 -1.630482 1.282190 11 1 0 -2.684737 2.389319 0.391068 12 1 0 -2.192406 1.863371 -1.054106 13 1 0 -1.860242 0.551829 1.518431 14 1 0 0.718511 0.470628 1.518275 15 1 0 0.703942 1.522806 0.080889 16 1 0 -0.609706 -1.244403 0.240205 17 1 0 -0.609417 -0.202236 -1.173764 18 1 0 3.487500 1.746688 0.027582 19 1 0 3.576782 0.766303 1.531197 20 1 0 4.587299 0.346761 0.124094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8313800 0.3856271 0.3595266 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -453.83736 -57.43865 -52.12212 -52.12085 -52.11780 Alpha occ. eigenvalues -- -19.20477 -19.14344 -14.32916 -10.32223 -10.24701 Alpha occ. eigenvalues -- -10.21489 -10.21183 -10.20957 -7.69454 -5.74057 Alpha occ. eigenvalues -- -5.73667 -5.72652 -2.09763 -2.09733 -2.08878 Alpha occ. eigenvalues -- -2.08566 -2.08385 -1.10696 -1.02654 -0.90629 Alpha occ. eigenvalues -- -0.80019 -0.74831 -0.70224 -0.63672 -0.61323 Alpha occ. eigenvalues -- -0.58820 -0.53606 -0.51748 -0.47319 -0.45420 Alpha occ. eigenvalues -- -0.44744 -0.43029 -0.42533 -0.41727 -0.40614 Alpha occ. eigenvalues -- -0.39824 -0.37785 -0.36395 -0.33891 -0.32299 Alpha occ. eigenvalues -- -0.30210 -0.28194 -0.25601 -0.20830 Alpha virt. eigenvalues -- 0.00070 0.01849 0.03827 0.06082 0.08489 Alpha virt. eigenvalues -- 0.09585 0.11064 0.13668 0.13998 0.15490 Alpha virt. eigenvalues -- 0.16181 0.17003 0.17289 0.18136 0.20993 Alpha virt. eigenvalues -- 0.21873 0.23699 0.24479 0.30278 0.34250 Alpha virt. eigenvalues -- 0.37504 0.41455 0.43605 0.44356 0.45008 Alpha virt. eigenvalues -- 0.45672 0.47820 0.49682 0.53446 0.54685 Alpha virt. eigenvalues -- 0.56451 0.57054 0.58633 0.61072 0.64292 Alpha virt. eigenvalues -- 0.66742 0.69083 0.69740 0.71871 0.72165 Alpha virt. eigenvalues -- 0.73624 0.75867 0.77132 0.78540 0.81146 Alpha virt. eigenvalues -- 0.83783 0.84996 0.85998 0.87697 0.88206 Alpha virt. eigenvalues -- 0.89568 0.90741 0.92011 0.92394 0.93991 Alpha virt. eigenvalues -- 0.94024 0.95100 0.98168 0.99820 1.01713 Alpha virt. eigenvalues -- 1.04633 1.05496 1.12786 1.13560 1.17647 Alpha virt. eigenvalues -- 1.26276 1.29139 1.33742 1.37600 1.41103 Alpha virt. eigenvalues -- 1.45428 1.50237 1.51889 1.54011 1.58669 Alpha virt. eigenvalues -- 1.65856 1.68028 1.71546 1.71792 1.72954 Alpha virt. eigenvalues -- 1.74585 1.79074 1.79662 1.84618 1.86777 Alpha virt. eigenvalues -- 1.89204 1.91740 1.95312 1.98575 1.98736 Alpha virt. eigenvalues -- 2.02083 2.08231 2.09779 2.12525 2.17171 Alpha virt. eigenvalues -- 2.19996 2.22930 2.24107 2.25820 2.33006 Alpha virt. eigenvalues -- 2.35964 2.36285 2.42689 2.47609 2.51874 Alpha virt. eigenvalues -- 2.58913 2.61041 2.67396 2.71801 2.81175 Alpha virt. eigenvalues -- 2.86021 2.98728 3.07838 3.74623 3.92396 Alpha virt. eigenvalues -- 4.08047 4.15520 4.19652 4.30885 4.40063 Alpha virt. eigenvalues -- 4.60300 7.99602 71.15615 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Se -0.019941 2 O -0.562310 3 O -0.441336 4 N -0.691557 5 C -0.112191 6 C -0.329587 7 C -0.276200 8 C -0.530864 9 C 0.584185 10 H 0.412904 11 H 0.309390 12 H 0.315479 13 H 0.143874 14 H 0.154776 15 H 0.195999 16 H 0.141483 17 H 0.170223 18 H 0.179718 19 H 0.175775 20 H 0.180177 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Se -0.019941 2 O -0.149406 3 O -0.441336 4 N -0.066688 5 C 0.031684 6 C 0.021189 7 C 0.035507 8 C 0.004806 9 C 0.584185 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2813.8703 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8973 Y= 0.9977 Z= 2.9574 Tot= 3.6526 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H11N1O2Se1\MILO\23-Dec-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Selenomethionine_7713\\0,1\Se,-2 .1383052147,0.746419884,-0.4794570714\O,2.6738814682,-2.2800099512,-1. 081002984\O,2.8690140139,-2.5393537681,1.1212880004\N,2.0706918684,0.0 771009846,1.7288231471\C,1.915373993,-0.4379551845,0.3752393403\C,-0.2 283325895,0.902500297,0.0054952123\C,0.4176702823,-0.4809405437,-0.015 630922\C,-2.624809795,2.6326476045,-0.2071617649\C,2.5358951727,-1.839 061615,0.1978413703\H,2.3704735033,-1.5986262806,-1.7044324661\H,3.058 584571,0.2488455027,1.9112105673\H,1.8142371948,-0.6687343227,2.377240 6041\H,2.4313384211,0.2513095146,-0.3099756492\H,0.2515425932,1.570081 7959,-0.7172715669\H,-0.1531090027,1.339154155,1.0021181133\H,0.301279 0119,-0.9299421415,-1.0111464967\H,-0.1071585875,-1.1450565326,0.68364 69103\H,-2.4503191652,2.918682773,0.8316041513\H,-2.0576262061,3.27199 15385,-0.8862290994\H,-3.6896543511,2.7160774546,-0.4339662162\\Versio n=IA64L-G03RevC.02\State=1-A\HF=-2801.7314673\RMSD=7.121e-09\RMSF=3.89 8e-05\Dipole=0.0371816,1.3263103,-0.5519278\PG=C01 [X(C5H11N1O2Se1)]\\ @ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 15 minutes 29.8 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 15:55:55 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29576.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32306. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------------- Selenomethionine_7713 --------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 Se,0,-2.1383052147,0.746419884,-0.4794570714 O,0,2.6738814682,-2.2800099512,-1.081002984 O,0,2.8690140139,-2.5393537681,1.1212880004 N,0,2.0706918684,0.0771009846,1.7288231471 C,0,1.915373993,-0.4379551845,0.3752393403 C,0,-0.2283325895,0.902500297,0.0054952123 C,0,0.4176702823,-0.4809405437,-0.015630922 C,0,-2.624809795,2.6326476045,-0.2071617649 C,0,2.5358951727,-1.839061615,0.1978413703 H,0,2.3704735033,-1.5986262806,-1.7044324661 H,0,3.058584571,0.2488455027,1.9112105673 H,0,1.8142371948,-0.6687343227,2.3772406041 H,0,2.4313384211,0.2513095146,-0.3099756492 H,0,0.2515425932,1.5700817959,-0.7172715669 H,0,-0.1531090027,1.339154155,1.0021181133 H,0,0.3012790119,-0.9299421415,-1.0111464967 H,0,-0.1071585875,-1.1450565326,0.6836469103 H,0,-2.4503191652,2.918682773,0.8316041513 H,0,-2.0576262061,3.2719915385,-0.8862290994 H,0,-3.6896543511,2.7160774546,-0.4339662162 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 O 5.716492 0.000000 3 O 6.199350 2.226078 0.000000 4 N 4.800015 3.716844 2.802187 0.000000 5 C 4.308778 2.467618 2.425262 1.456570 0.000000 6 C 1.976749 4.442037 4.762868 2.989424 2.555193 7 C 2.873075 3.076062 3.396871 2.467187 1.548465 8 C 1.966898 7.278319 7.661363 5.685648 5.511902 9 C 5.384385 1.359749 1.205874 2.496397 1.542600 10 H 5.227704 0.972113 3.019637 3.832124 2.424728 11 H 5.741998 3.936553 2.904130 1.019163 2.034166 12 H 5.077989 3.910837 2.487808 1.021021 2.017795 13 H 4.599511 2.657233 3.166682 2.077767 1.100375 14 H 2.538966 4.563248 5.207583 3.394359 2.827389 15 H 2.547038 5.042779 4.918359 2.658227 2.798163 16 H 3.007400 2.730715 3.705502 3.413560 2.183900 17 H 3.009327 3.483718 3.315599 2.707230 2.164658 18 H 2.556357 7.545986 7.626886 5.414714 5.525809 19 H 2.559391 7.297248 7.878683 5.838564 5.580299 20 H 2.507649 8.116288 8.547193 6.695031 6.482212 6 7 8 9 10 6 C 0.000000 7 C 1.526982 0.000000 8 C 2.963399 4.357499 0.000000 9 C 3.897963 2.525260 6.840547 0.000000 10 H 3.991651 2.813310 6.715531 1.924531 0.000000 11 H 3.855235 3.349587 6.516977 2.751035 4.118194 12 H 3.502292 2.776959 6.106013 2.576866 4.223050 13 H 2.756342 2.162796 5.589810 2.153709 2.317429 14 H 1.094686 2.174072 3.108482 4.204516 3.937647 15 H 1.090680 2.162024 3.040524 4.240125 4.724874 16 H 2.161456 1.098272 4.679790 2.698455 2.282400 17 H 2.160338 1.097946 4.626355 2.775497 3.470923 18 H 3.112021 4.527760 1.091466 6.920991 7.076553 19 H 3.123456 4.579250 1.091600 6.956904 6.633283 20 H 3.932294 5.221690 1.091922 7.739893 7.546913 11 12 13 14 15 11 H 0.000000 12 H 1.614787 0.000000 13 H 2.308054 2.906618 0.000000 14 H 4.066211 4.126781 2.580031 0.000000 15 H 3.511438 3.129382 3.095862 1.781396 0.000000 16 H 4.187176 3.720005 2.534591 2.517728 3.067328 17 H 3.670396 2.605169 3.062857 3.076234 2.504963 18 H 6.216237 5.783165 5.678791 3.393788 2.793056 19 H 6.568158 6.416454 5.441267 2.873552 3.305889 20 H 7.558162 7.046464 6.599773 4.114195 4.057759 16 17 18 19 20 16 H 0.000000 17 H 1.756536 0.000000 18 H 5.077296 4.693215 0.000000 19 H 4.820403 5.077317 1.797216 0.000000 20 H 5.436372 5.384393 1.782882 1.782442 0.000000 Framework group C1[X(C5H11NO2Se)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 2.250129 -0.469667 -0.275140 2 8 0 -3.302398 -1.491664 0.621096 3 8 0 -3.898908 0.064080 -0.855135 4 7 0 -1.924436 1.890579 -0.069252 5 6 0 -1.885924 0.518769 0.418853 6 6 0 0.669081 0.488370 0.424850 7 6 0 -0.602607 -0.192624 -0.075881 8 6 0 3.621277 0.745324 0.440706 9 6 0 -3.124675 -0.297386 -0.004232 10 1 0 -2.603336 -1.630482 1.282190 11 1 0 -2.684737 2.389319 0.391068 12 1 0 -2.192406 1.863371 -1.054106 13 1 0 -1.860242 0.551829 1.518431 14 1 0 0.718511 0.470628 1.518275 15 1 0 0.703942 1.522806 0.080889 16 1 0 -0.609706 -1.244403 0.240205 17 1 0 -0.609417 -0.202236 -1.173764 18 1 0 3.487500 1.746688 0.027582 19 1 0 3.576782 0.766303 1.531197 20 1 0 4.587299 0.346761 0.124094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8313800 0.3856271 0.3595266 156 basis functions, 249 primitive gaussians, 156 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.6199208560 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RPBE+HF-PBE) = -2789.87211648 A.U. after 12 cycles Convg = 0.4139D-08 -V/T = 2.0037 S**2 = 0.0000 NROrb= 156 NOA= 49 NOB= 49 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.11993591D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 Se Isotropic = 1913.1039 Anisotropy = 651.3087 XX= 2346.7089 YX= 47.9818 ZX= 1.9849 XY= -45.1994 YY= 1678.5960 ZY= -26.0723 XZ= -40.7709 YZ= -24.4294 ZZ= 1714.0069 Eigenvalues: 1665.3737 1726.6283 2347.3097 2 O Isotropic = 161.8929 Anisotropy = 133.3927 XX= 103.1547 YX= 10.7113 ZX= -105.0926 XY= 57.6292 YY= 237.0176 ZY= 38.2129 XZ= -131.0444 YZ= 0.3864 ZZ= 145.5063 Eigenvalues: -1.8620 236.7193 250.8214 3 O Isotropic = -68.6785 Anisotropy = 637.4627 XX= -53.2920 YX= -90.4252 ZX= -265.6224 XY= -66.3681 YY= -156.5911 ZY= 272.2188 XZ= -244.9597 YZ= 250.5550 ZZ= 3.8477 Eigenvalues: -385.1010 -177.2310 356.2967 4 N Isotropic = 246.6091 Anisotropy = 24.9464 XX= 227.5324 YX= -13.1010 ZX= -0.6906 XY= -14.7027 YY= 253.9003 ZY= 2.9246 XZ= -9.5380 YZ= 1.1313 ZZ= 258.3945 Eigenvalues: 221.1449 255.4423 263.2400 5 C Isotropic = 153.3826 Anisotropy = 25.7439 XX= 160.4006 YX= 13.8251 ZX= 0.8111 XY= 2.1286 YY= 164.1334 ZY= -6.8464 XZ= 4.4869 YZ= -1.6894 ZZ= 135.6138 Eigenvalues: 134.3981 155.2046 170.5452 6 C Isotropic = 176.4924 Anisotropy = 33.1343 XX= 198.3535 YX= -1.8403 ZX= 0.3082 XY= -1.2671 YY= 167.2529 ZY= 16.7849 XZ= -2.6014 YZ= 16.6502 ZZ= 163.8707 Eigenvalues: 148.7582 182.1370 198.5819 7 C Isotropic = 175.6013 Anisotropy = 31.2665 XX= 195.3904 YX= -8.4509 ZX= -3.6647 XY= 1.5333 YY= 172.8661 ZY= 4.7639 XZ= -3.9104 YZ= 4.9026 ZZ= 158.5472 Eigenvalues: 156.8863 173.4719 196.4456 8 C Isotropic = 191.3976 Anisotropy = 24.4623 XX= 200.2697 YX= 6.1275 ZX= 3.0863 XY= 9.4325 YY= 191.7972 ZY= 9.0548 XZ= 5.3090 YZ= 9.0183 ZZ= 182.1260 Eigenvalues: 176.7047 189.7824 207.7059 9 C Isotropic = 50.0050 Anisotropy = 82.5451 XX= 72.5989 YX= -50.5351 ZX= 4.5382 XY= -55.0696 YY= -5.9742 ZY= 28.6305 XZ= 6.7462 YZ= 35.2443 ZZ= 83.3902 Eigenvalues: -40.3436 85.3235 105.0350 10 H Isotropic = 26.7241 Anisotropy = 5.9710 XX= 26.9191 YX= -0.4825 ZX= 1.3382 XY= 2.3357 YY= 27.1572 ZY= -2.8207 XZ= 0.6182 YZ= -5.2647 ZZ= 26.0961 Eigenvalues: 22.1677 27.2999 30.7048 11 H Isotropic = 31.5966 Anisotropy = 17.4693 XX= 31.3082 YX= -8.1353 ZX= -4.4521 XY= -7.5235 YY= 34.8637 ZY= 3.2033 XZ= -4.1819 YZ= 4.1499 ZZ= 28.6179 Eigenvalues: 24.5316 27.0154 43.2428 12 H Isotropic = 31.2997 Anisotropy = 14.0880 XX= 26.9578 YX= -0.4670 ZX= 3.4377 XY= -1.7850 YY= 28.2963 ZY= -3.4663 XZ= 3.7697 YZ= -3.3039 ZZ= 38.6451 Eigenvalues: 25.9184 27.2890 40.6917 13 H Isotropic = 29.3873 Anisotropy = 6.0493 XX= 27.7040 YX= -0.2779 ZX= -2.0793 XY= 0.2656 YY= 27.6238 ZY= -0.8764 XZ= -1.2544 YZ= -0.6492 ZZ= 32.8343 Eigenvalues: 27.0975 27.6442 33.4202 14 H Isotropic = 29.7063 Anisotropy = 8.8219 XX= 30.9425 YX= -1.5387 ZX= -0.6272 XY= -1.6173 YY= 23.4085 ZY= 3.2196 XZ= -1.1431 YZ= 1.6853 ZZ= 34.7679 Eigenvalues: 22.6729 30.8584 35.5875 15 H Isotropic = 28.6020 Anisotropy = 9.5618 XX= 31.4727 YX= -1.9584 ZX= -0.2676 XY= -2.4569 YY= 33.4646 ZY= -2.2050 XZ= -0.8531 YZ= -1.1061 ZZ= 20.8688 Eigenvalues: 20.5881 30.2414 34.9766 16 H Isotropic = 30.6112 Anisotropy = 7.1597 XX= 33.6025 YX= 0.9912 ZX= -0.6412 XY= 0.8466 YY= 34.4491 ZY= -2.3467 XZ= -1.2106 YZ= -1.2287 ZZ= 23.7821 Eigenvalues: 23.4322 33.0171 35.3844 17 H Isotropic = 30.2860 Anisotropy = 5.6934 XX= 32.4915 YX= -0.6417 ZX= 0.7896 XY= -1.1756 YY= 24.9208 ZY= 2.8810 XZ= 0.3747 YZ= 1.6070 ZZ= 33.4457 Eigenvalues: 24.2395 32.5369 34.0816 18 H Isotropic = 29.8946 Anisotropy = 12.6002 XX= 28.0858 YX= 3.9065 ZX= 0.9530 XY= 3.6413 YY= 36.6301 ZY= -2.5582 XZ= 1.0179 YZ= -1.9478 ZZ= 24.9679 Eigenvalues: 23.7394 27.6497 38.2948 19 H Isotropic = 29.9768 Anisotropy = 12.8136 XX= 28.3803 YX= 2.7081 ZX= 3.8228 XY= 2.7328 YY= 25.5516 ZY= 3.0589 XZ= 3.6028 YZ= 2.4878 ZZ= 35.9986 Eigenvalues: 23.8771 27.5342 38.5193 20 H Isotropic = 30.4545 Anisotropy = 14.8538 XX= 40.2314 YX= -0.2061 ZX= -1.0374 XY= -0.8989 YY= 25.9372 ZY= 1.0431 XZ= -1.3950 YZ= 0.9928 ZZ= 25.1949 Eigenvalues: 24.4521 26.5544 40.3570 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -451.67323 -58.21813 -52.11015 -52.10903 -52.10591 Alpha occ. eigenvalues -- -19.16743 -19.11312 -14.30956 -10.31074 -10.23642 Alpha occ. eigenvalues -- -10.20434 -10.20191 -10.19901 -7.96577 -5.86003 Alpha occ. eigenvalues -- -5.85593 -5.84504 -2.17547 -2.17430 -2.16479 Alpha occ. eigenvalues -- -2.16139 -2.15989 -1.14520 -1.06669 -0.93658 Alpha occ. eigenvalues -- -0.82606 -0.77117 -0.72465 -0.65375 -0.62856 Alpha occ. eigenvalues -- -0.60475 -0.55413 -0.53251 -0.48743 -0.46107 Alpha occ. eigenvalues -- -0.45990 -0.43990 -0.43360 -0.42718 -0.41282 Alpha occ. eigenvalues -- -0.39943 -0.38725 -0.36895 -0.34963 -0.32272 Alpha occ. eigenvalues -- -0.31085 -0.28783 -0.25217 -0.21343 Alpha virt. eigenvalues -- 0.01412 0.03242 0.07126 0.08137 0.12166 Alpha virt. eigenvalues -- 0.13471 0.14482 0.16564 0.17094 0.18919 Alpha virt. eigenvalues -- 0.19315 0.20186 0.20594 0.21464 0.23802 Alpha virt. eigenvalues -- 0.24220 0.26398 0.27908 0.38347 0.41306 Alpha virt. eigenvalues -- 0.45216 0.49675 0.50483 0.51645 0.53215 Alpha virt. eigenvalues -- 0.54454 0.55602 0.64665 0.68905 0.70865 Alpha virt. eigenvalues -- 0.71723 0.72636 0.74526 0.77048 0.82252 Alpha virt. eigenvalues -- 0.84099 0.84319 0.85623 0.88656 0.89741 Alpha virt. eigenvalues -- 0.90928 0.95525 0.97225 0.99675 1.01100 Alpha virt. eigenvalues -- 1.04099 1.05573 1.05765 1.09359 1.09928 Alpha virt. eigenvalues -- 1.10655 1.12319 1.13932 1.16316 1.24191 Alpha virt. eigenvalues -- 1.27653 1.32855 1.35386 1.41668 1.46362 Alpha virt. eigenvalues -- 1.55863 1.60426 1.61711 1.64445 1.68938 Alpha virt. eigenvalues -- 1.72701 1.83443 1.87167 1.96111 1.96219 Alpha virt. eigenvalues -- 1.97609 1.99501 2.02556 2.03131 2.03387 Alpha virt. eigenvalues -- 2.06636 2.07515 2.12778 2.18912 2.20185 Alpha virt. eigenvalues -- 2.22650 2.26425 2.29283 2.29561 2.30248 Alpha virt. eigenvalues -- 2.38517 2.44397 2.47571 2.50138 2.53090 Alpha virt. eigenvalues -- 2.56487 2.60844 2.61362 2.62423 2.63677 Alpha virt. eigenvalues -- 2.69074 2.69896 2.70363 2.78399 2.85530 Alpha virt. eigenvalues -- 2.87754 2.92071 2.96037 3.00982 3.17813 Alpha virt. eigenvalues -- 3.42257 30.84484 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Se 0.057841 2 O -0.462576 3 O -0.480881 4 N -0.473041 5 C -0.208851 6 C -0.374539 7 C -0.294315 8 C -0.533096 9 C 0.683552 10 H 0.279350 11 H 0.201573 12 H 0.205418 13 H 0.183790 14 H 0.163119 15 H 0.201996 16 H 0.151449 17 H 0.189935 18 H 0.170437 19 H 0.166457 20 H 0.172383 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Se 0.057841 2 O -0.183227 3 O -0.480881 4 N -0.066050 5 C -0.025060 6 C -0.009424 7 C 0.047069 8 C -0.023820 9 C 0.683552 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2813.4510 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9277 Y= 1.0519 Z= 2.9577 Tot= 3.6838 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H11N1O2Se1\MILO\23-Dec-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Selenomethionine_ 7713\\0,1\Se,0,-2.1383052147,0.746419884,-0.4794570714\O,0,2.673881468 2,-2.2800099512,-1.081002984\O,0,2.8690140139,-2.5393537681,1.12128800 04\N,0,2.0706918684,0.0771009846,1.7288231471\C,0,1.915373993,-0.43795 51845,0.3752393403\C,0,-0.2283325895,0.902500297,0.0054952123\C,0,0.41 76702823,-0.4809405437,-0.015630922\C,0,-2.624809795,2.6326476045,-0.2 071617649\C,0,2.5358951727,-1.839061615,0.1978413703\H,0,2.3704735033, -1.5986262806,-1.7044324661\H,0,3.058584571,0.2488455027,1.9112105673\ H,0,1.8142371948,-0.6687343227,2.3772406041\H,0,2.4313384211,0.2513095 146,-0.3099756492\H,0,0.2515425932,1.5700817959,-0.7172715669\H,0,-0.1 531090027,1.339154155,1.0021181133\H,0,0.3012790119,-0.9299421415,-1.0 111464967\H,0,-0.1071585875,-1.1450565326,0.6836469103\H,0,-2.45031916 52,2.918682773,0.8316041513\H,0,-2.0576262061,3.2719915385,-0.88622909 94\H,0,-3.6896543511,2.7160774546,-0.4339662162\\Version=IA64L-G03RevC .02\State=1-A\HF=-2789.8721165\RMSD=4.139e-09\Dipole=0.0327756,1.34555 74,-0.5375311\PG=C01 [X(C5H11N1O2Se1)]\\@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 1 minutes 9.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 15:57:06 2006.