Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-17299.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 17300. 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 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------------- L_selenomethionine_682499 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.9141 -2.3644 -0.2386 C 1.4519 -0.9663 -0.1924 C 2.0515 -0.3422 0.9766 O 3.2631 -0.191 1.0427 O 1.3961 0.0566 1.9333 C -0.1017 -0.9377 -0.2913 C -0.7565 0.4646 -0.3801 Se -2.7274 0.3077 -0.39 C -3.1353 2.2373 -0.3037 H 2.9359 -2.3554 -0.2846 H 1.586 -2.7743 -1.1159 H 1.8467 -0.4715 -1.0843 H 1.78 0.4519 2.6201 H -0.403 -1.4926 -1.1848 H -0.5213 -1.4687 0.5677 H -0.4348 0.9779 -1.2885 H -0.48 1.0805 0.4759 H -2.7146 2.6749 0.6022 H -2.7324 2.7478 -1.1784 H -4.2182 2.3648 -0.2857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4732 estimate D2E/DX2 ! ! R2 R(1,10) 1.0229 estimate D2E/DX2 ! ! R3 R(1,11) 1.0224 estimate D2E/DX2 ! ! R4 R(2,3) 1.4545 estimate D2E/DX2 ! ! R5 R(2,6) 1.557 estimate D2E/DX2 ! ! R6 R(2,12) 1.0937 estimate D2E/DX2 ! ! R7 R(3,4) 1.2228 estimate D2E/DX2 ! ! R8 R(3,5) 1.2263 estimate D2E/DX2 ! ! R9 R(5,13) 0.8805 estimate D2E/DX2 ! ! R10 R(6,7) 1.5502 estimate D2E/DX2 ! ! R11 R(6,14) 1.0941 estimate D2E/DX2 ! ! R12 R(6,15) 1.0936 estimate D2E/DX2 ! ! R13 R(7,8) 1.9772 estimate D2E/DX2 ! ! R14 R(7,16) 1.0919 estimate D2E/DX2 ! ! R15 R(7,17) 1.0902 estimate D2E/DX2 ! ! R16 R(8,9) 1.9741 estimate D2E/DX2 ! ! R17 R(9,18) 1.0905 estimate D2E/DX2 ! ! R18 R(9,19) 1.09 estimate D2E/DX2 ! ! R19 R(9,20) 1.0905 estimate D2E/DX2 ! ! A1 A(2,1,10) 107.846 estimate D2E/DX2 ! ! A2 A(2,1,11) 107.8603 estimate D2E/DX2 ! ! A3 A(10,1,11) 106.5894 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.642 estimate D2E/DX2 ! ! A5 A(1,2,6) 109.1767 estimate D2E/DX2 ! ! A6 A(1,2,12) 106.8886 estimate D2E/DX2 ! ! A7 A(3,2,6) 117.033 estimate D2E/DX2 ! ! A8 A(3,2,12) 108.2093 estimate D2E/DX2 ! ! A9 A(6,2,12) 107.4622 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.3293 estimate D2E/DX2 ! ! A11 A(2,3,5) 123.1084 estimate D2E/DX2 ! ! A12 A(4,3,5) 116.5623 estimate D2E/DX2 ! ! A13 A(3,5,13) 121.4314 estimate D2E/DX2 ! ! A14 A(2,6,7) 116.2143 estimate D2E/DX2 ! ! A15 A(2,6,14) 108.5023 estimate D2E/DX2 ! ! A16 A(2,6,15) 108.9076 estimate D2E/DX2 ! ! A17 A(7,6,14) 107.1988 estimate D2E/DX2 ! ! A18 A(7,6,15) 108.7938 estimate D2E/DX2 ! ! A19 A(14,6,15) 106.8311 estimate D2E/DX2 ! ! A20 A(6,7,8) 110.4606 estimate D2E/DX2 ! ! A21 A(6,7,16) 110.3938 estimate D2E/DX2 ! ! A22 A(6,7,17) 111.0351 estimate D2E/DX2 ! ! A23 A(8,7,16) 109.0773 estimate D2E/DX2 ! ! A24 A(8,7,17) 107.5528 estimate D2E/DX2 ! ! A25 A(16,7,17) 108.2362 estimate D2E/DX2 ! ! A26 A(7,8,9) 97.3646 estimate D2E/DX2 ! ! A27 A(8,9,18) 110.4166 estimate D2E/DX2 ! ! A28 A(8,9,19) 110.2635 estimate D2E/DX2 ! ! A29 A(8,9,20) 108.6737 estimate D2E/DX2 ! ! A30 A(18,9,19) 109.64 estimate D2E/DX2 ! ! A31 A(18,9,20) 108.8122 estimate D2E/DX2 ! ! A32 A(19,9,20) 108.9985 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -58.6224 estimate D2E/DX2 ! ! D2 D(10,1,2,6) 173.3852 estimate D2E/DX2 ! ! D3 D(10,1,2,12) 57.4334 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -173.3856 estimate D2E/DX2 ! ! D5 D(11,1,2,6) 58.6219 estimate D2E/DX2 ! ! D6 D(11,1,2,12) -57.3299 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 65.2121 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -114.8301 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -171.4726 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 8.4853 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -49.9726 estimate D2E/DX2 ! ! D12 D(12,2,3,5) 129.9852 estimate D2E/DX2 ! ! D13 D(1,2,6,7) -174.9534 estimate D2E/DX2 ! ! D14 D(1,2,6,14) -54.135 estimate D2E/DX2 ! ! D15 D(1,2,6,15) 61.8012 estimate D2E/DX2 ! ! D16 D(3,2,6,7) 62.5203 estimate D2E/DX2 ! ! D17 D(3,2,6,14) -176.6613 estimate D2E/DX2 ! ! D18 D(3,2,6,15) -60.7251 estimate D2E/DX2 ! ! D19 D(12,2,6,7) -59.3689 estimate D2E/DX2 ! ! D20 D(12,2,6,14) 61.4495 estimate D2E/DX2 ! ! D21 D(12,2,6,15) 177.3857 estimate D2E/DX2 ! ! D22 D(2,3,5,13) -178.2529 estimate D2E/DX2 ! ! D23 D(4,3,5,13) 1.7064 estimate D2E/DX2 ! ! D24 D(2,6,7,8) -176.6347 estimate D2E/DX2 ! ! D25 D(2,6,7,16) 62.6423 estimate D2E/DX2 ! ! D26 D(2,6,7,17) -57.4021 estimate D2E/DX2 ! ! D27 D(14,6,7,8) 61.8528 estimate D2E/DX2 ! ! D28 D(14,6,7,16) -58.8702 estimate D2E/DX2 ! ! D29 D(14,6,7,17) -178.9145 estimate D2E/DX2 ! ! D30 D(15,6,7,8) -53.3301 estimate D2E/DX2 ! ! D31 D(15,6,7,16) -174.0531 estimate D2E/DX2 ! ! D32 D(15,6,7,17) 65.9026 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 174.0384 estimate D2E/DX2 ! ! D34 D(16,7,8,9) -64.4561 estimate D2E/DX2 ! ! D35 D(17,7,8,9) 52.7172 estimate D2E/DX2 ! ! D36 D(7,8,9,18) -59.9595 estimate D2E/DX2 ! ! D37 D(7,8,9,19) 61.354 estimate D2E/DX2 ! ! D38 D(7,8,9,20) -179.2345 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 N 0.000000 2 C 1.473244 0.000000 3 C 2.363236 1.454504 0.000000 4 O 2.860979 2.325297 1.222786 0.000000 5 O 3.293435 2.359669 1.226322 2.083306 0.000000 6 C 2.470162 1.557007 2.568747 3.695808 2.860224 7 C 3.892990 2.638131 3.221246 4.314088 3.186216 8 Se 5.357851 4.373634 5.012769 6.179597 4.739623 9 C 6.832007 5.596235 5.932612 6.974880 5.503927 10 H 1.022874 2.034786 2.534909 2.559963 3.620471 11 H 1.022410 2.034625 3.241968 3.761071 4.165054 12 H 2.074324 1.093700 2.075083 2.570797 3.096424 13 H 4.015183 3.166875 1.845372 2.258561 0.880531 14 H 2.650336 2.168526 3.466935 4.482879 3.919098 15 H 2.717273 2.173402 2.838222 4.022415 2.804965 16 H 4.217889 2.922496 3.613174 4.524962 3.818505 17 H 4.255533 2.892793 2.946739 3.993591 2.586917 18 H 6.893936 5.590121 5.653209 6.643818 5.052245 19 H 6.971928 5.681118 6.089156 7.036750 5.828357 20 H 7.744201 6.576851 6.944810 8.016646 6.463135 6 7 8 9 10 6 C 0.000000 7 C 1.550192 0.000000 8 Se 2.907759 1.977160 0.000000 9 C 4.391299 2.967658 1.974129 0.000000 10 H 3.352153 4.647078 6.259088 7.612669 0.000000 11 H 2.627051 4.064380 5.350801 6.932999 1.639746 12 H 2.154635 2.854616 4.691652 5.724269 2.318395 13 H 3.734707 3.928765 5.422006 5.991363 4.201704 14 H 1.094092 2.145492 3.045591 4.706799 3.564132 15 H 1.093575 2.165939 2.989927 4.618092 3.669453 16 H 2.185151 1.091860 2.551957 3.138251 4.845650 17 H 2.191994 1.090193 2.529389 2.999430 4.904298 18 H 4.547138 3.111992 2.566761 1.090476 7.616986 19 H 4.614156 3.123214 2.564310 1.089972 7.679268 20 H 5.277510 3.950068 2.542641 1.090529 8.570965 11 12 13 14 15 11 H 0.000000 12 H 2.317725 0.000000 13 H 4.940010 3.818337 0.000000 14 H 2.367197 2.472629 4.798316 0.000000 15 H 2.996634 3.054658 3.632772 1.756651 0.000000 16 H 4.265258 2.710664 4.523181 2.472880 3.072265 17 H 4.654210 3.202571 3.178102 3.063445 2.551187 18 H 7.151280 5.792199 5.405097 5.089688 4.688409 19 H 7.010426 5.598295 6.329416 4.838092 5.071164 20 H 7.796686 6.742801 6.934065 5.499424 5.393615 16 17 18 19 20 16 H 0.000000 17 H 1.767958 0.000000 18 H 3.413509 2.747999 0.000000 19 H 2.902350 3.254213 1.782181 0.000000 20 H 4.152495 4.025370 1.773511 1.775163 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 7 0 -2.926681 -1.662245 -0.126841 2 6 0 -2.058186 -0.587125 0.383334 3 6 0 -2.637518 0.681250 -0.030406 4 8 0 -3.725600 1.033486 0.402276 5 8 0 -2.084351 1.446962 -0.812427 6 6 0 -0.588890 -0.868350 -0.048353 7 6 0 0.485414 0.101875 0.506292 8 34 0 2.265309 -0.343506 -0.230440 9 6 0 3.246293 1.189902 0.533442 10 1 0 -3.862897 -1.518798 0.259417 11 1 0 -2.586217 -2.547791 0.254229 12 1 0 -2.095288 -0.639852 1.475133 13 1 0 -2.444869 2.220163 -1.030421 14 1 0 -0.316712 -1.875322 0.281743 15 1 0 -0.534110 -0.867538 -1.140555 16 1 0 0.525212 0.042874 1.595830 17 1 0 0.262978 1.132302 0.228330 18 1 0 2.823349 2.128863 0.174824 19 1 0 3.203428 1.160953 1.622186 20 1 0 4.288332 1.130190 0.217466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5764646 0.4239209 0.3837590 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 706.4255053231 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) = -2801.69498876 A.U. after 14 cycles Convg = 0.7147D-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 -- -453.83677 -57.43798 -52.12149 -52.12023 -52.11714 Alpha occ. eigenvalues -- -19.20480 -19.11245 -14.32256 -10.31262 -10.23236 Alpha occ. eigenvalues -- -10.21426 -10.20833 -10.19914 -7.69379 -5.73984 Alpha occ. eigenvalues -- -5.73599 -5.72568 -2.09692 -2.09663 -2.08797 Alpha occ. eigenvalues -- -2.08489 -2.08301 -1.17009 -1.00539 -0.89855 Alpha occ. eigenvalues -- -0.79349 -0.75343 -0.72532 -0.67301 -0.62918 Alpha occ. eigenvalues -- -0.58669 -0.52391 -0.49390 -0.48698 -0.46475 Alpha occ. eigenvalues -- -0.44491 -0.43469 -0.42661 -0.41963 -0.40897 Alpha occ. eigenvalues -- -0.38651 -0.36425 -0.35649 -0.33325 -0.30655 Alpha occ. eigenvalues -- -0.29889 -0.26015 -0.24436 -0.20673 Alpha virt. eigenvalues -- 0.00847 0.02066 0.05522 0.07963 0.08980 Alpha virt. eigenvalues -- 0.09967 0.13110 0.13662 0.14191 0.15295 Alpha virt. eigenvalues -- 0.16826 0.17609 0.17941 0.18850 0.21931 Alpha virt. eigenvalues -- 0.22442 0.25458 0.28667 0.30597 0.34182 Alpha virt. eigenvalues -- 0.39307 0.41752 0.43841 0.44645 0.44799 Alpha virt. eigenvalues -- 0.47095 0.48003 0.50768 0.53887 0.56696 Alpha virt. eigenvalues -- 0.57729 0.58171 0.60814 0.62424 0.63388 Alpha virt. eigenvalues -- 0.68660 0.69044 0.70781 0.72774 0.73064 Alpha virt. eigenvalues -- 0.74120 0.74612 0.78148 0.81583 0.83284 Alpha virt. eigenvalues -- 0.84157 0.85319 0.86358 0.87754 0.88422 Alpha virt. eigenvalues -- 0.89909 0.91208 0.92450 0.93590 0.94307 Alpha virt. eigenvalues -- 0.95545 0.97567 0.99418 1.02078 1.04467 Alpha virt. eigenvalues -- 1.05284 1.07461 1.09675 1.13776 1.17659 Alpha virt. eigenvalues -- 1.26198 1.27557 1.35030 1.37934 1.40706 Alpha virt. eigenvalues -- 1.43667 1.50101 1.52311 1.60604 1.61816 Alpha virt. eigenvalues -- 1.66707 1.71382 1.71594 1.72859 1.74695 Alpha virt. eigenvalues -- 1.78795 1.81350 1.85790 1.87098 1.89925 Alpha virt. eigenvalues -- 1.91134 1.91931 1.97952 1.99293 2.01052 Alpha virt. eigenvalues -- 2.07506 2.10032 2.11516 2.14393 2.17468 Alpha virt. eigenvalues -- 2.23549 2.24661 2.24876 2.30935 2.32683 Alpha virt. eigenvalues -- 2.33772 2.35960 2.43378 2.53920 2.55252 Alpha virt. eigenvalues -- 2.60603 2.67142 2.73785 2.79987 2.87359 Alpha virt. eigenvalues -- 2.96495 3.05856 3.20000 3.77987 3.93912 Alpha virt. eigenvalues -- 4.13688 4.16975 4.25024 4.29553 4.45276 Alpha virt. eigenvalues -- 4.63954 7.99613 71.12837 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.721477 2 C -0.058415 3 C 0.568371 4 O -0.513791 5 O -0.474891 6 C -0.277294 7 C -0.353418 8 Se -0.005475 9 C -0.533794 10 H 0.317094 11 H 0.300319 12 H 0.153577 13 H 0.416087 14 H 0.145088 15 H 0.174571 16 H 0.160304 17 H 0.171501 18 H 0.175122 19 H 0.176325 20 H 0.180197 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.104064 2 C 0.095162 3 C 0.568371 4 O -0.513791 5 O -0.058803 6 C 0.042365 7 C -0.021614 8 Se -0.005475 9 C -0.002150 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): = 2649.1054 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2715 Y= 1.0448 Z= 1.1019 Tot= 1.9805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.139314418 RMS 0.021321015 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 0.00723 Eigenvalues --- 0.01368 0.01989 0.03122 0.03989 0.04220 Eigenvalues --- 0.04682 0.04748 0.04794 0.05111 0.05552 Eigenvalues --- 0.07101 0.08841 0.09752 0.09988 0.11206 Eigenvalues --- 0.12580 0.13683 0.14947 0.15061 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17691 0.18894 0.22000 0.22013 0.25000 Eigenvalues --- 0.25000 0.25000 0.27064 0.27635 0.34344 Eigenvalues --- 0.34389 0.34403 0.34599 0.34752 0.34758 Eigenvalues --- 0.34790 0.34816 0.35355 0.37661 0.43883 Eigenvalues --- 0.43956 0.76786 0.92636 0.941601000.00000 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=7.654D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.285D-01. Angle between NR and scaled steps= 50.20 degrees. Angle between quadratic step and forces= 28.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04242937 RMS(Int)= 0.00155184 Iteration 2 RMS(Cart)= 0.00243489 RMS(Int)= 0.00006734 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00006713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78403 0.00593 0.00000 0.01231 0.01231 2.79634 R2 1.93295 -0.00290 0.00000 -0.00512 -0.00512 1.92783 R3 1.93208 -0.00297 0.00000 -0.00522 -0.00522 1.92685 R4 2.74861 0.03826 0.00000 0.07575 0.07575 2.82436 R5 2.94232 -0.01035 0.00000 -0.02593 -0.02593 2.91639 R6 2.06679 0.00590 0.00000 0.01249 0.01249 2.07928 R7 2.31073 0.02354 0.00000 0.02199 0.02199 2.33272 R8 2.31741 0.13931 0.00000 0.13207 0.13207 2.44948 R9 1.66396 0.11612 0.00000 0.12954 0.12954 1.79350 R10 2.92944 -0.00981 0.00000 -0.02424 -0.02424 2.90520 R11 2.06753 0.00220 0.00000 0.00466 0.00466 2.07220 R12 2.06656 0.00166 0.00000 0.00351 0.00351 2.07007 R13 3.73629 -0.00189 0.00000 -0.00681 -0.00681 3.72948 R14 2.06332 0.00206 0.00000 0.00434 0.00434 2.06766 R15 2.06017 0.00160 0.00000 0.00335 0.00335 2.06351 R16 3.73056 -0.00328 0.00000 -0.01176 -0.01176 3.71881 R17 2.06070 0.00130 0.00000 0.00274 0.00274 2.06344 R18 2.05975 0.00147 0.00000 0.00308 0.00308 2.06282 R19 2.06080 0.00088 0.00000 0.00185 0.00185 2.06265 A1 1.88227 -0.00075 0.00000 -0.00223 -0.00223 1.88004 A2 1.88252 0.00158 0.00000 0.00585 0.00585 1.88837 A3 1.86034 0.00020 0.00000 0.00158 0.00158 1.86191 A4 1.87871 -0.00260 0.00000 -0.01171 -0.01172 1.86699 A5 1.90549 -0.00181 0.00000 -0.00568 -0.00579 1.89970 A6 1.86556 0.00705 0.00000 0.03614 0.03611 1.90167 A7 2.04261 0.00141 0.00000 -0.00050 -0.00059 2.04202 A8 1.88861 -0.00391 0.00000 -0.01894 -0.01883 1.86978 A9 1.87557 0.00057 0.00000 0.00484 0.00471 1.88028 A10 2.10014 -0.00824 0.00000 -0.02176 -0.02177 2.07837 A11 2.14865 -0.03806 0.00000 -0.10055 -0.10056 2.04808 A12 2.03440 0.04630 0.00000 0.12232 0.12231 2.15670 A13 2.11938 -0.03401 0.00000 -0.11786 -0.11786 2.00152 A14 2.02832 -0.00841 0.00000 -0.02457 -0.02454 2.00378 A15 1.89372 0.00022 0.00000 -0.00337 -0.00329 1.89043 A16 1.90080 0.00202 0.00000 0.00447 0.00455 1.90535 A17 1.87097 0.00434 0.00000 0.01457 0.01444 1.88541 A18 1.89881 0.00362 0.00000 0.01254 0.01249 1.91130 A19 1.86455 -0.00137 0.00000 -0.00219 -0.00231 1.86225 A20 1.92790 -0.00383 0.00000 -0.01207 -0.01207 1.91583 A21 1.92673 0.00201 0.00000 0.00676 0.00672 1.93345 A22 1.93793 0.00042 0.00000 0.00142 0.00141 1.93933 A23 1.90376 -0.00042 0.00000 -0.00423 -0.00422 1.89954 A24 1.87715 0.00140 0.00000 0.00353 0.00353 1.88068 A25 1.88908 0.00047 0.00000 0.00470 0.00467 1.89375 A26 1.69933 -0.00199 0.00000 -0.00527 -0.00527 1.69406 A27 1.92713 -0.00099 0.00000 -0.00312 -0.00315 1.92398 A28 1.92446 -0.00014 0.00000 -0.00016 -0.00018 1.92428 A29 1.89671 -0.00468 0.00000 -0.01684 -0.01688 1.87983 A30 1.91358 0.00215 0.00000 0.00860 0.00859 1.92217 A31 1.89913 0.00206 0.00000 0.00653 0.00648 1.90561 A32 1.90238 0.00161 0.00000 0.00497 0.00494 1.90732 D1 -1.02315 0.00108 0.00000 0.00387 0.00396 -1.01919 D2 3.02614 0.00232 0.00000 0.01641 0.01643 3.04257 D3 1.00240 -0.00120 0.00000 -0.00571 -0.00582 0.99658 D4 -3.02615 0.00043 0.00000 0.00021 0.00030 -3.02585 D5 1.02314 0.00168 0.00000 0.01275 0.01277 1.03591 D6 -1.00060 -0.00184 0.00000 -0.00937 -0.00948 -1.01007 D7 1.13817 0.00181 0.00000 0.00785 0.00795 1.14612 D8 -2.00416 0.00315 0.00000 0.01685 0.01676 -1.98740 D9 -2.99276 -0.00172 0.00000 -0.00968 -0.00959 -3.00235 D10 0.14810 -0.00038 0.00000 -0.00068 -0.00078 0.14732 D11 -0.87219 -0.00311 0.00000 -0.01877 -0.01868 -0.89087 D12 2.26867 -0.00177 0.00000 -0.00977 -0.00987 2.25880 D13 -3.05351 -0.00354 0.00000 -0.01806 -0.01809 -3.07161 D14 -0.94483 -0.00344 0.00000 -0.01841 -0.01836 -0.96319 D15 1.07863 -0.00385 0.00000 -0.02043 -0.02045 1.05819 D16 1.09118 0.00041 0.00000 0.00274 0.00271 1.09389 D17 -3.08332 0.00051 0.00000 0.00239 0.00244 -3.08088 D18 -1.05985 0.00010 0.00000 0.00037 0.00035 -1.05950 D19 -1.03618 0.00414 0.00000 0.02415 0.02412 -1.01206 D20 1.07250 0.00424 0.00000 0.02381 0.02385 1.09635 D21 3.09596 0.00383 0.00000 0.02179 0.02177 3.11773 D22 -3.11110 -0.00179 0.00000 -0.01118 -0.01145 -3.12255 D23 0.02978 -0.00052 0.00000 -0.00254 -0.00227 0.02751 D24 -3.08286 -0.00118 0.00000 -0.00682 -0.00685 -3.08970 D25 1.09331 0.00053 0.00000 0.00194 0.00194 1.09525 D26 -1.00185 -0.00166 0.00000 -0.00933 -0.00935 -1.01121 D27 1.07953 0.00079 0.00000 0.00271 0.00278 1.08232 D28 -1.02748 0.00250 0.00000 0.01147 0.01157 -1.01591 D29 -3.12265 0.00031 0.00000 0.00020 0.00027 -3.12237 D30 -0.93079 -0.00169 0.00000 -0.00863 -0.00871 -0.93949 D31 -3.03780 0.00002 0.00000 0.00013 0.00008 -3.03772 D32 1.15022 -0.00217 0.00000 -0.01114 -0.01121 1.13900 D33 3.03754 0.00007 0.00000 0.00186 0.00183 3.03937 D34 -1.12497 -0.00014 0.00000 -0.00016 -0.00013 -1.12510 D35 0.92009 0.00097 0.00000 0.00510 0.00510 0.92519 D36 -1.04649 -0.00099 0.00000 -0.00445 -0.00442 -1.05091 D37 1.07083 0.00096 0.00000 0.00417 0.00415 1.07498 D38 -3.12823 -0.00003 0.00000 -0.00020 -0.00021 -3.12844 Item Value Threshold Converged? Maximum Force 0.139314 0.002500 NO RMS Force 0.021321 0.001667 NO Maximum Displacement 0.236641 0.010000 NO RMS Displacement 0.042148 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479759 0.000000 3 C 2.390512 1.494589 0.000000 4 O 2.879574 2.356080 1.234424 0.000000 5 O 3.317792 2.386174 1.296208 2.230133 0.000000 6 C 2.459009 1.543287 2.590327 3.715645 2.805717 7 C 3.862237 2.595423 3.198989 4.298187 3.084209 8 Se 5.323512 4.329495 4.988916 6.164158 4.600453 9 C 6.786966 5.539740 5.883609 6.936990 5.354145 10 H 1.020166 2.036978 2.547360 2.562705 3.669894 11 H 1.019647 2.042467 3.274937 3.778558 4.181227 12 H 2.111458 1.100309 2.100773 2.587093 3.129973 13 H 4.071866 3.233474 1.899526 2.381001 0.949081 14 H 2.641484 2.155847 3.494403 4.502528 3.875023 15 H 2.698027 2.166076 2.856500 4.044321 2.724074 16 H 4.195563 2.883994 3.597203 4.508071 3.752349 17 H 4.219305 2.851774 2.903653 3.966737 2.463331 18 H 6.845061 5.534151 5.594300 6.600739 4.895407 19 H 6.929149 5.624065 6.042145 6.996202 5.700401 20 H 7.692618 6.515810 6.894098 7.978547 6.303071 6 7 8 9 10 6 C 0.000000 7 C 1.537363 0.000000 8 Se 2.882849 1.973556 0.000000 9 C 4.360235 2.953413 1.967907 0.000000 10 H 3.337757 4.609827 6.219996 7.560843 0.000000 11 H 2.627509 4.052668 5.333266 6.907851 1.636319 12 H 2.150992 2.804099 4.642202 5.652169 2.353983 13 H 3.751689 3.899179 5.356113 5.897412 4.267149 14 H 1.096559 2.146921 3.031826 4.687893 3.553715 15 H 1.095432 2.165248 2.976645 4.598908 3.646338 16 H 2.180406 1.094159 2.546849 3.121125 4.817066 17 H 2.182983 1.091965 2.530153 2.991069 4.858841 18 H 4.516586 3.096943 2.559581 1.091924 7.560034 19 H 4.585700 3.110683 2.559588 1.091599 7.629870 20 H 5.237867 3.931216 2.524012 1.091509 8.514115 11 12 13 14 15 11 H 0.000000 12 H 2.365533 0.000000 13 H 4.996523 3.884212 0.000000 14 H 2.368768 2.475233 4.822865 0.000000 15 H 2.984868 3.057150 3.628279 1.758613 0.000000 16 H 4.262747 2.653695 4.517053 2.477782 3.076388 17 H 4.637566 3.150628 3.120859 3.066290 2.549060 18 H 7.122498 5.720217 5.292978 5.072124 4.666966 19 H 6.988281 5.521464 6.254869 4.820346 5.055428 20 H 7.763395 6.668614 6.830000 5.469399 5.363859 16 17 18 19 20 16 H 0.000000 17 H 1.774246 0.000000 18 H 3.399547 2.735855 0.000000 19 H 2.883511 3.249817 1.790080 0.000000 20 H 4.132383 4.014678 1.779596 1.780410 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 7 0 -2.918279 -1.656127 -0.142262 2 6 0 -2.037363 -0.593706 0.391530 3 6 0 -2.630174 0.713990 -0.023566 4 8 0 -3.727921 1.046858 0.432454 5 8 0 -1.953026 1.435803 -0.860591 6 6 0 -0.587236 -0.878277 -0.053311 7 6 0 0.462573 0.093821 0.509195 8 34 0 2.240729 -0.345608 -0.225643 9 6 0 3.206751 1.185024 0.546773 10 1 0 -3.852478 -1.505493 0.238947 11 1 0 -2.594249 -2.551499 0.222421 12 1 0 -2.063218 -0.626826 1.491037 13 1 0 -2.356405 2.264908 -1.085592 14 1 0 -0.319895 -1.891164 0.270771 15 1 0 -0.539537 -0.875083 -1.147699 16 1 0 0.505670 0.029605 1.600617 17 1 0 0.232959 1.124618 0.231485 18 1 0 2.779857 2.122638 0.184917 19 1 0 3.163082 1.148302 1.636880 20 1 0 4.247626 1.117158 0.225266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5418555 0.4318534 0.3907024 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 706.3509528448 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) = -2801.72679661 A.U. after 13 cycles Convg = 0.4777D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038752432 RMS 0.006358680 Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.83D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00723 Eigenvalues --- 0.01368 0.02071 0.03234 0.03988 0.04336 Eigenvalues --- 0.04707 0.04721 0.04875 0.05105 0.05527 Eigenvalues --- 0.07051 0.08615 0.09770 0.10112 0.11151 Eigenvalues --- 0.12426 0.13627 0.14948 0.15066 0.15373 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.17488 0.18759 0.21980 0.22017 0.24570 Eigenvalues --- 0.25000 0.26991 0.27563 0.29366 0.34341 Eigenvalues --- 0.34380 0.34407 0.34599 0.34752 0.34759 Eigenvalues --- 0.34796 0.34819 0.35407 0.36776 0.43885 Eigenvalues --- 0.43957 0.69498 0.85190 1.008661000.00000 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: 1.32536 -0.32536 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.11971450 RMS(Int)= 0.00328112 Iteration 2 RMS(Cart)= 0.00671965 RMS(Int)= 0.00005743 Iteration 3 RMS(Cart)= 0.00001605 RMS(Int)= 0.00005675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005675 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79634 0.00018 0.00159 -0.00131 0.00028 2.79662 R2 1.92783 -0.00056 -0.00066 -0.00006 -0.00072 1.92711 R3 1.92685 -0.00064 -0.00067 -0.00014 -0.00082 1.92604 R4 2.82436 0.01626 0.00977 0.01318 0.02295 2.84731 R5 2.91639 -0.00328 -0.00334 -0.00267 -0.00601 2.91038 R6 2.07928 0.00212 0.00161 0.00162 0.00323 2.08251 R7 2.33272 -0.02184 0.00284 -0.01436 -0.01152 2.32120 R8 2.44948 0.03875 0.01703 0.00886 0.02589 2.47537 R9 1.79350 0.02473 0.01670 0.00358 0.02028 1.81378 R10 2.90520 -0.00302 -0.00313 -0.00231 -0.00544 2.89975 R11 2.07220 0.00091 0.00060 0.00078 0.00138 2.07358 R12 2.07007 0.00016 0.00045 -0.00022 0.00024 2.07030 R13 3.72948 0.00005 -0.00088 0.00148 0.00060 3.73008 R14 2.06766 0.00062 0.00056 0.00038 0.00094 2.06861 R15 2.06351 -0.00034 0.00043 -0.00095 -0.00052 2.06300 R16 3.71881 -0.00073 -0.00152 -0.00031 -0.00183 3.71698 R17 2.06344 0.00013 0.00035 -0.00015 0.00020 2.06364 R18 2.06282 0.00024 0.00040 -0.00004 0.00036 2.06318 R19 2.06265 0.00025 0.00024 0.00014 0.00038 2.06303 A1 1.88004 0.00071 -0.00029 0.00343 0.00314 1.88317 A2 1.88837 0.00037 0.00075 0.00083 0.00158 1.88995 A3 1.86191 -0.00010 0.00020 0.00097 0.00117 1.86308 A4 1.86699 -0.00397 -0.00151 -0.01503 -0.01650 1.85049 A5 1.89970 0.00022 -0.00075 0.00217 0.00128 1.90098 A6 1.90167 0.00446 0.00466 0.02401 0.02853 1.93019 A7 2.04202 0.00230 -0.00008 0.00019 0.00007 2.04209 A8 1.86978 -0.00254 -0.00243 -0.01511 -0.01738 1.85240 A9 1.88028 -0.00014 0.00061 0.00598 0.00638 1.88665 A10 2.07837 0.00959 -0.00281 0.02332 0.02042 2.09879 A11 2.04808 -0.00787 -0.01297 -0.00172 -0.01478 2.03330 A12 2.15670 -0.00173 0.01577 -0.02177 -0.00608 2.15062 A13 2.00152 -0.02043 -0.01520 -0.04526 -0.06045 1.94106 A14 2.00378 -0.00162 -0.00316 -0.00008 -0.00326 2.00052 A15 1.89043 -0.00094 -0.00042 -0.00911 -0.00955 1.88088 A16 1.90535 0.00018 0.00059 0.00203 0.00263 1.90798 A17 1.88541 0.00110 0.00186 -0.00186 -0.00007 1.88534 A18 1.91130 0.00156 0.00161 0.00852 0.01012 1.92142 A19 1.86225 -0.00022 -0.00030 0.00024 -0.00008 1.86216 A20 1.91583 -0.00073 -0.00156 -0.00140 -0.00296 1.91286 A21 1.93345 0.00076 0.00087 0.00116 0.00200 1.93546 A22 1.93933 0.00018 0.00018 0.00210 0.00227 1.94161 A23 1.89954 -0.00103 -0.00054 -0.00675 -0.00730 1.89224 A24 1.88068 0.00015 0.00046 -0.00074 -0.00028 1.88040 A25 1.89375 0.00064 0.00060 0.00545 0.00603 1.89979 A26 1.69406 0.00098 -0.00068 0.00283 0.00215 1.69622 A27 1.92398 -0.00044 -0.00041 -0.00057 -0.00099 1.92300 A28 1.92428 0.00007 -0.00002 0.00055 0.00052 1.92479 A29 1.87983 -0.00203 -0.00218 -0.00410 -0.00629 1.87354 A30 1.92217 0.00108 0.00111 0.00303 0.00413 1.92630 A31 1.90561 0.00077 0.00084 0.00076 0.00158 1.90719 A32 1.90732 0.00051 0.00064 0.00020 0.00083 1.90815 D1 -1.01919 0.00157 0.00051 0.01718 0.01780 -1.00139 D2 3.04257 0.00121 0.00212 0.02548 0.02767 3.07024 D3 0.99658 -0.00125 -0.00075 0.00364 0.00272 0.99930 D4 -3.02585 0.00113 0.00004 0.01388 0.01402 -3.01183 D5 1.03591 0.00077 0.00165 0.02217 0.02389 1.05980 D6 -1.01007 -0.00169 -0.00122 0.00034 -0.00106 -1.01114 D7 1.14612 0.00044 0.00103 -0.00231 -0.00128 1.14484 D8 -1.98740 0.00164 0.00216 0.02034 0.02258 -1.96482 D9 -3.00235 -0.00086 -0.00124 -0.01128 -0.01253 -3.01488 D10 0.14732 0.00034 -0.00010 0.01137 0.01132 0.15864 D11 -0.89087 -0.00149 -0.00241 -0.01512 -0.01762 -0.90849 D12 2.25880 -0.00028 -0.00127 0.00753 0.00624 2.26504 D13 -3.07161 -0.00190 -0.00233 0.10664 0.10428 -2.96732 D14 -0.96319 -0.00225 -0.00237 0.09750 0.09514 -0.86805 D15 1.05819 -0.00292 -0.00264 0.09389 0.09124 1.14943 D16 1.09389 0.00156 0.00035 0.12471 0.12506 1.21895 D17 -3.08088 0.00121 0.00031 0.11557 0.11591 -2.96497 D18 -1.05950 0.00054 0.00005 0.11196 0.11201 -0.94749 D19 -1.01206 0.00344 0.00311 0.13968 0.14277 -0.86929 D20 1.09635 0.00309 0.00308 0.13053 0.13363 1.22998 D21 3.11773 0.00241 0.00281 0.12693 0.12973 -3.03573 D22 -3.12255 -0.00176 -0.00148 -0.02353 -0.02490 3.13573 D23 0.02751 -0.00055 -0.00029 -0.00000 -0.00040 0.02711 D24 -3.08970 -0.00127 -0.00088 -0.06916 -0.07005 3.12343 D25 1.09525 -0.00000 0.00025 -0.06058 -0.06033 1.03492 D26 -1.01121 -0.00145 -0.00121 -0.06966 -0.07088 -1.08209 D27 1.08232 0.00018 0.00036 -0.05605 -0.05568 1.02664 D28 -1.01591 0.00146 0.00149 -0.04748 -0.04596 -1.06187 D29 -3.12237 0.00001 0.00004 -0.05656 -0.05651 3.10430 D30 -0.93949 -0.00099 -0.00112 -0.05985 -0.06098 -1.00047 D31 -3.03772 0.00028 0.00001 -0.05127 -0.05126 -3.08898 D32 1.13900 -0.00116 -0.00145 -0.06036 -0.06182 1.07719 D33 3.03937 0.00035 0.00024 0.06235 0.06257 3.10194 D34 -1.12510 0.00019 -0.00002 0.05866 0.05866 -1.06644 D35 0.92519 0.00048 0.00066 0.06108 0.06173 0.98692 D36 -1.05091 -0.00058 -0.00057 -0.00832 -0.00888 -1.05979 D37 1.07498 0.00052 0.00053 -0.00454 -0.00401 1.07097 D38 -3.12844 -0.00004 -0.00003 -0.00645 -0.00648 -3.13493 Item Value Threshold Converged? Maximum Force 0.038752 0.002500 NO RMS Force 0.006359 0.001667 NO Maximum Displacement 0.386883 0.010000 NO RMS Displacement 0.120688 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479907 0.000000 3 C 2.385684 1.506732 0.000000 4 O 2.885052 2.375680 1.228326 0.000000 5 O 3.305525 2.397369 1.309908 2.233317 0.000000 6 C 2.457636 1.540107 2.597955 3.725193 2.804829 7 C 3.850186 2.587613 3.264521 4.349859 3.205367 8 Se 5.310552 4.321999 5.057257 6.219810 4.724015 9 C 6.779003 5.540370 6.014273 7.050809 5.601590 10 H 1.019782 2.039042 2.530696 2.559483 3.650110 11 H 1.019214 2.043393 3.274480 3.784947 4.177066 12 H 2.133484 1.102016 2.099414 2.603601 3.135384 13 H 4.038349 3.233971 1.883354 2.334128 0.959813 14 H 2.589532 2.146466 3.493549 4.511003 3.859317 15 H 2.742340 2.165308 2.818074 4.011126 2.632516 16 H 4.136581 2.851479 3.654031 4.552188 3.882412 17 H 4.256512 2.876046 3.013810 4.059630 2.650464 18 H 6.897469 5.573235 5.768181 6.758036 5.196262 19 H 6.866671 5.593523 6.157703 7.095177 5.948235 20 H 7.680546 6.513150 7.021486 8.091037 6.543006 6 7 8 9 10 6 C 0.000000 7 C 1.534484 0.000000 8 Se 2.877989 1.973875 0.000000 9 C 4.360498 2.955735 1.966941 0.000000 10 H 3.337813 4.598313 6.207106 7.551765 0.000000 11 H 2.639248 4.019231 5.292779 6.840814 1.636375 12 H 2.154249 2.741574 4.585369 5.555800 2.383126 13 H 3.762536 4.051655 5.533846 6.235195 4.212429 14 H 1.097291 2.144889 2.994876 4.647369 3.521511 15 H 1.095556 2.170196 3.011691 4.645561 3.674789 16 H 2.179682 1.094659 2.541608 3.084032 4.759109 17 H 2.181858 1.091692 2.530031 3.027829 4.896402 18 H 4.539385 3.103788 2.557992 1.092031 7.611426 19 H 4.568573 3.111545 2.559241 1.091790 7.566094 20 H 5.233551 3.930743 2.518155 1.091708 8.501256 11 12 13 14 15 11 H 0.000000 12 H 2.392689 0.000000 13 H 4.973743 3.875045 0.000000 14 H 2.332145 2.524611 4.816634 0.000000 15 H 3.066567 3.059312 3.553375 1.759248 0.000000 16 H 4.171544 2.560588 4.679703 2.494414 3.082449 17 H 4.648392 3.096778 3.347428 3.065445 2.534024 18 H 7.115377 5.643510 5.696235 5.057001 4.731482 19 H 6.855900 5.393299 6.594230 4.764849 5.081797 20 H 7.690161 6.572747 7.167508 5.416989 5.411704 16 17 18 19 20 16 H 0.000000 17 H 1.778276 0.000000 18 H 3.359277 2.777370 0.000000 19 H 2.842436 3.298375 1.792902 0.000000 20 H 4.097342 4.045259 1.780843 1.781250 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 7 0 2.866436 1.693249 -0.065754 2 6 0 2.003998 0.587621 0.407439 3 6 0 2.695097 -0.685546 -0.006890 4 8 0 3.780666 -0.987737 0.481993 5 8 0 2.095359 -1.404705 -0.922851 6 6 0 0.573646 0.809900 -0.118501 7 6 0 -0.482568 -0.123971 0.487254 8 34 0 -2.256836 0.309144 -0.261457 9 6 0 -3.266794 -1.099498 0.668365 10 1 0 3.790773 1.568135 0.346439 11 1 0 2.496205 2.568120 0.303470 12 1 0 1.965020 0.570525 1.508633 13 1 0 2.601740 -2.192669 -1.132449 14 1 0 0.287609 1.843067 0.115584 15 1 0 0.571356 0.722448 -1.210559 16 1 0 -0.528455 -0.008106 1.574796 17 1 0 -0.268446 -1.168411 0.252542 18 1 0 -2.887204 -2.083828 0.386343 19 1 0 -3.200344 -0.962022 1.749425 20 1 0 -4.309360 -1.012389 0.356443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5745578 0.4204389 0.3856858 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 703.7311806042 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) = -2801.73095243 A.U. after 15 cycles Convg = 0.9856D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028095019 RMS 0.004350109 Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.45D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00226 0.00230 0.00230 0.00329 0.00719 Eigenvalues --- 0.01373 0.02160 0.03341 0.03965 0.04416 Eigenvalues --- 0.04627 0.04703 0.04756 0.04910 0.05512 Eigenvalues --- 0.07077 0.08592 0.09759 0.10159 0.11157 Eigenvalues --- 0.12337 0.13413 0.13738 0.14956 0.15067 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16016 Eigenvalues --- 0.18498 0.18896 0.21968 0.22079 0.23697 Eigenvalues --- 0.25000 0.26927 0.27532 0.29505 0.34271 Eigenvalues --- 0.34352 0.34419 0.34604 0.34751 0.34760 Eigenvalues --- 0.34805 0.34818 0.35290 0.36542 0.43886 Eigenvalues --- 0.43962 0.62186 0.83698 1.014451000.00000 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: 1.61811 -0.37645 -0.24167 Cosine: 0.967 > 0.840 Length: 0.813 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.07962702 RMS(Int)= 0.00249108 Iteration 2 RMS(Cart)= 0.00620953 RMS(Int)= 0.00037539 Iteration 3 RMS(Cart)= 0.00001138 RMS(Int)= 0.00037534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037534 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79662 -0.00112 0.00315 -0.00802 -0.00487 2.79175 R2 1.92711 -0.00024 -0.00169 0.00055 -0.00114 1.92597 R3 1.92604 -0.00021 -0.00177 0.00071 -0.00106 1.92498 R4 2.84731 0.00952 0.03249 0.01377 0.04626 2.89357 R5 2.91038 -0.00287 -0.00998 -0.00741 -0.01739 2.89299 R6 2.08251 0.00151 0.00501 0.00270 0.00772 2.09023 R7 2.32120 -0.01632 -0.00181 -0.02743 -0.02924 2.29196 R8 2.47537 0.02810 0.04792 0.01383 0.06175 2.53711 R9 1.81378 0.01463 0.04384 -0.00234 0.04150 1.85529 R10 2.89975 -0.00267 -0.00922 -0.00664 -0.01586 2.88390 R11 2.07358 0.00060 0.00198 0.00110 0.00308 2.07666 R12 2.07030 -0.00043 0.00099 -0.00289 -0.00189 2.06841 R13 3.73008 0.00019 -0.00127 0.00432 0.00305 3.73314 R14 2.06861 0.00014 0.00163 -0.00077 0.00087 2.06947 R15 2.06300 0.00068 0.00049 0.00236 0.00285 2.06585 R16 3.71698 -0.00033 -0.00397 0.00148 -0.00249 3.71449 R17 2.06364 -0.00005 0.00079 -0.00095 -0.00017 2.06347 R18 2.06318 0.00009 0.00097 -0.00046 0.00050 2.06369 R19 2.06303 0.00013 0.00068 0.00001 0.00069 2.06372 A1 1.88317 0.00072 0.00140 0.00889 0.01024 1.89341 A2 1.88995 0.00061 0.00239 0.00542 0.00777 1.89772 A3 1.86308 -0.00023 0.00110 0.00168 0.00267 1.86575 A4 1.85049 -0.00117 -0.01303 -0.01192 -0.02468 1.82580 A5 1.90098 0.00133 -0.00061 0.01447 0.01243 1.91341 A6 1.93019 0.00190 0.02636 0.03255 0.05789 1.98808 A7 2.04209 -0.00163 -0.00010 -0.02906 -0.02934 2.01275 A8 1.85240 -0.00096 -0.01529 -0.02004 -0.03457 1.81783 A9 1.88665 0.00066 0.00508 0.01646 0.01955 1.90620 A10 2.09879 0.00666 0.00736 0.04158 0.04861 2.14740 A11 2.03330 -0.00641 -0.03344 -0.00599 -0.03975 1.99355 A12 2.15062 -0.00024 0.02580 -0.03389 -0.00841 2.14221 A13 1.94106 -0.01225 -0.06585 -0.05758 -0.12343 1.81763 A14 2.00052 -0.00354 -0.00795 -0.01829 -0.02624 1.97428 A15 1.88088 0.00027 -0.00670 0.00461 -0.00190 1.87898 A16 1.90798 0.00107 0.00272 -0.00132 0.00141 1.90938 A17 1.88534 0.00195 0.00345 0.01865 0.02191 1.90725 A18 1.92142 0.00100 0.00927 -0.00444 0.00464 1.92606 A19 1.86216 -0.00058 -0.00061 0.00269 0.00191 1.86407 A20 1.91286 -0.00033 -0.00475 0.00018 -0.00458 1.90828 A21 1.93546 0.00045 0.00286 0.00129 0.00406 1.93952 A22 1.94161 -0.00019 0.00174 -0.00132 0.00039 1.94199 A23 1.89224 -0.00058 -0.00553 -0.00709 -0.01262 1.87962 A24 1.88040 0.00023 0.00068 0.00083 0.00152 1.88192 A25 1.89979 0.00040 0.00486 0.00594 0.01075 1.91054 A26 1.69622 0.00066 0.00006 0.00490 0.00496 1.70118 A27 1.92300 -0.00013 -0.00137 0.00081 -0.00060 1.92240 A28 1.92479 -0.00002 0.00027 0.00024 0.00048 1.92528 A29 1.87354 -0.00131 -0.00797 -0.00577 -0.01379 1.85976 A30 1.92630 0.00065 0.00463 0.00403 0.00863 1.93493 A31 1.90719 0.00044 0.00254 0.00043 0.00292 1.91011 A32 1.90815 0.00033 0.00170 -0.00000 0.00166 1.90980 D1 -1.00139 0.00008 0.01196 0.02950 0.04184 -0.95955 D2 3.07024 0.00200 0.02107 0.06379 0.08549 -3.12746 D3 0.99930 -0.00076 0.00027 0.01536 0.01473 1.01403 D4 -3.01183 -0.00034 0.00874 0.02016 0.02921 -2.98262 D5 1.05980 0.00159 0.01785 0.05445 0.07286 1.13266 D6 -1.01114 -0.00117 -0.00295 0.00602 0.00211 -1.00903 D7 1.14484 0.00036 0.00113 0.00762 0.00888 1.15372 D8 -1.96482 -0.00008 0.01801 -0.04944 -0.03177 -1.99659 D9 -3.01488 0.00012 -0.01006 -0.00179 -0.01159 -3.02647 D10 0.15864 -0.00032 0.00681 -0.05885 -0.05225 0.10640 D11 -0.90849 -0.00080 -0.01541 -0.01441 -0.02950 -0.93799 D12 2.26504 -0.00124 0.00147 -0.07147 -0.07016 2.19488 D13 -2.96732 -0.00209 0.06009 -0.18382 -0.12391 -3.09123 D14 -0.86805 -0.00167 0.05437 -0.16847 -0.11416 -0.98221 D15 1.14943 -0.00165 0.05146 -0.16348 -0.11220 1.03723 D16 1.21895 -0.00047 0.07795 -0.15939 -0.08149 1.13746 D17 -2.96497 -0.00006 0.07224 -0.14404 -0.07174 -3.03671 D18 -0.94749 -0.00003 0.06932 -0.13905 -0.06978 -1.01727 D19 -0.86929 0.00135 0.09408 -0.12659 -0.03240 -0.90169 D20 1.22998 0.00177 0.08836 -0.11124 -0.02265 1.20732 D21 -3.03573 0.00179 0.08545 -0.10625 -0.02070 -3.05642 D22 3.13573 -0.00053 -0.01816 0.00903 -0.00984 3.12590 D23 0.02711 -0.00111 -0.00080 -0.05142 -0.05151 -0.02439 D24 3.12343 -0.00034 -0.04495 -0.01879 -0.06381 3.05962 D25 1.03492 0.00030 -0.03682 -0.01092 -0.04779 0.98713 D26 -1.08209 -0.00039 -0.04607 -0.01846 -0.06462 -1.14672 D27 1.02664 0.00018 -0.03374 -0.02632 -0.05993 0.96671 D28 -1.06187 0.00083 -0.02561 -0.01846 -0.04391 -1.10578 D29 3.10430 0.00014 -0.03487 -0.02600 -0.06074 3.04356 D30 -1.00047 -0.00077 -0.03980 -0.03771 -0.07758 -1.07805 D31 -3.08898 -0.00013 -0.03167 -0.02984 -0.06156 3.13264 D32 1.07719 -0.00081 -0.04092 -0.03738 -0.07839 0.99879 D33 3.10194 0.00009 0.03912 0.06950 0.10857 -3.07267 D34 -1.06644 0.00008 0.03623 0.06681 0.10311 -0.96332 D35 0.98692 0.00037 0.03939 0.07049 0.10987 1.09679 D36 -1.05979 -0.00037 -0.00656 -0.01218 -0.01871 -1.07851 D37 1.07097 0.00035 -0.00148 -0.00643 -0.00792 1.06305 D38 -3.13493 -0.00004 -0.00406 -0.00974 -0.01381 3.13445 Item Value Threshold Converged? Maximum Force 0.028095 0.002500 NO RMS Force 0.004350 0.001667 NO Maximum Displacement 0.313170 0.010000 NO RMS Displacement 0.081186 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477330 0.000000 3 C 2.380829 1.531209 0.000000 4 O 2.911962 2.416724 1.212855 0.000000 5 O 3.318765 2.415362 1.342582 2.243844 0.000000 6 C 2.458816 1.530905 2.587174 3.721655 2.744940 7 C 3.834721 2.550921 3.163920 4.255324 2.990949 8 Se 5.310008 4.292322 5.003358 6.156891 4.576814 9 C 6.766615 5.504680 5.951030 6.966171 5.448355 10 H 1.019180 2.043519 2.503516 2.575295 3.651715 11 H 1.018654 2.046140 3.278409 3.813194 4.197363 12 H 2.174964 1.106100 2.096751 2.638210 3.117439 13 H 4.007577 3.225191 1.846763 2.239566 0.981775 14 H 2.643295 2.138204 3.498726 4.535003 3.820831 15 H 2.693799 2.157516 2.824624 4.003814 2.618546 16 H 4.140308 2.792936 3.505876 4.414595 3.627864 17 H 4.216605 2.865110 2.909138 3.954332 2.376990 18 H 6.922026 5.590260 5.749453 6.709637 5.079235 19 H 6.816763 5.511636 6.045474 6.965762 5.753572 20 H 7.662083 6.471279 6.966823 8.013942 6.407955 6 7 8 9 10 6 C 0.000000 7 C 1.526092 0.000000 8 Se 2.868450 1.975490 0.000000 9 C 4.354225 2.962418 1.965625 0.000000 10 H 3.340490 4.580836 6.204012 7.534640 0.000000 11 H 2.684427 4.081791 5.356594 6.887885 1.637064 12 H 2.163760 2.731863 4.552646 5.496782 2.445532 13 H 3.720939 3.871318 5.434507 6.126753 4.145723 14 H 1.098923 2.154975 2.970014 4.603281 3.581456 15 H 1.094554 2.165424 3.045721 4.701356 3.620440 16 H 2.175538 1.095118 2.533166 3.023105 4.762769 17 H 2.175857 1.093201 2.533748 3.100424 4.852045 18 H 4.573892 3.121176 2.556254 1.091943 7.627484 19 H 4.530472 3.114906 2.558599 1.092057 7.514612 20 H 5.217243 3.930959 2.505930 1.092073 8.479197 11 12 13 14 15 11 H 0.000000 12 H 2.447178 0.000000 13 H 4.954472 3.823591 0.000000 14 H 2.433899 2.524906 4.791213 0.000000 15 H 3.049857 3.067019 3.566373 1.761003 0.000000 16 H 4.270933 2.517698 4.430469 2.526654 3.080600 17 H 4.684952 3.135751 3.118561 3.072524 2.502913 18 H 7.196385 5.637441 5.622529 5.054644 4.826175 19 H 6.868368 5.285687 6.432414 4.687583 5.101577 20 H 7.724831 6.502809 7.086607 5.353686 5.464472 16 17 18 19 20 16 H 0.000000 17 H 1.786697 0.000000 18 H 3.293388 2.863992 0.000000 19 H 2.777038 3.388318 1.798415 0.000000 20 H 4.039223 4.106201 1.782914 1.782811 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 7 0 2.893412 1.684004 -0.046029 2 6 0 1.991733 0.619282 0.439613 3 6 0 2.661546 -0.685089 -0.001485 4 8 0 3.726013 -1.063819 0.439527 5 8 0 1.963918 -1.381769 -0.912791 6 6 0 0.581427 0.849469 -0.109677 7 6 0 -0.433999 -0.169073 0.400656 8 34 0 -2.233794 0.318156 -0.251960 9 6 0 -3.235687 -1.087741 0.687905 10 1 0 3.828568 1.506576 0.318292 11 1 0 2.587870 2.574291 0.343444 12 1 0 1.944680 0.539888 1.541855 13 1 0 2.525413 -2.165873 -1.096601 14 1 0 0.266639 1.858135 0.192205 15 1 0 0.611630 0.841612 -1.203787 16 1 0 -0.468004 -0.178151 1.495208 17 1 0 -0.206028 -1.173737 0.034913 18 1 0 -2.906704 -2.073024 0.351266 19 1 0 -3.111447 -0.984236 1.767923 20 1 0 -4.287073 -0.947213 0.428166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5668805 0.4308209 0.3931243 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 706.8539769362 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) = -2801.73333071 A.U. after 13 cycles Convg = 0.5294D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007926257 RMS 0.001883308 Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.58D-01 RLast= 4.42D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00235 0.00358 0.00723 Eigenvalues --- 0.01383 0.02259 0.03569 0.03958 0.04565 Eigenvalues --- 0.04741 0.04747 0.04955 0.05183 0.05464 Eigenvalues --- 0.07154 0.08334 0.09753 0.10255 0.11154 Eigenvalues --- 0.12287 0.13546 0.14809 0.15056 0.15383 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16365 Eigenvalues --- 0.18160 0.18410 0.22050 0.22947 0.24542 Eigenvalues --- 0.25048 0.26996 0.27525 0.30244 0.33980 Eigenvalues --- 0.34350 0.34419 0.34603 0.34724 0.34756 Eigenvalues --- 0.34777 0.34818 0.35075 0.36048 0.43888 Eigenvalues --- 0.43969 0.59397 0.83196 1.014281000.00000 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: 0.929 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.73745 0.26255 Cosine: 0.929 > 0.500 Length: 1.076 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.11019798 RMS(Int)= 0.00293625 Iteration 2 RMS(Cart)= 0.00456069 RMS(Int)= 0.00009106 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00009099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79175 -0.00247 0.00128 -0.00852 -0.00724 2.78450 R2 1.92597 0.00024 0.00030 0.00012 0.00042 1.92639 R3 1.92498 0.00052 0.00028 0.00071 0.00099 1.92597 R4 2.89357 0.00204 -0.01214 0.01903 0.00689 2.90045 R5 2.89299 0.00319 0.00457 0.00102 0.00559 2.89858 R6 2.09023 -0.00037 -0.00203 0.00219 0.00016 2.09039 R7 2.29196 -0.00046 0.00768 -0.01135 -0.00367 2.28829 R8 2.53711 0.00793 -0.01621 0.02977 0.01356 2.55067 R9 1.85529 -0.00326 -0.01090 0.01087 -0.00003 1.85526 R10 2.88390 0.00283 0.00416 0.00052 0.00468 2.88858 R11 2.07666 -0.00024 -0.00081 0.00059 -0.00022 2.07644 R12 2.06841 -0.00004 0.00050 -0.00150 -0.00100 2.06740 R13 3.73314 0.00078 -0.00080 0.00532 0.00452 3.73766 R14 2.06947 0.00003 -0.00023 -0.00001 -0.00024 2.06923 R15 2.06585 -0.00246 -0.00075 -0.00283 -0.00358 2.06227 R16 3.71449 0.00045 0.00065 0.00161 0.00226 3.71676 R17 2.06347 -0.00020 0.00004 -0.00065 -0.00061 2.06286 R18 2.06369 -0.00019 -0.00013 -0.00028 -0.00042 2.06327 R19 2.06372 -0.00005 -0.00018 0.00010 -0.00008 2.06364 A1 1.89341 0.00019 -0.00269 0.00553 0.00284 1.89625 A2 1.89772 0.00105 -0.00204 0.00916 0.00713 1.90485 A3 1.86575 -0.00055 -0.00070 -0.00134 -0.00204 1.86371 A4 1.82580 -0.00156 0.00648 -0.00524 0.00114 1.82694 A5 1.91341 -0.00016 -0.00326 0.00661 0.00360 1.91700 A6 1.98808 -0.00078 -0.01520 -0.00225 -0.01723 1.97085 A7 2.01275 0.00357 0.00770 0.00293 0.01063 2.02338 A8 1.81783 0.00046 0.00908 -0.00034 0.00861 1.82644 A9 1.90620 -0.00140 -0.00513 -0.00218 -0.00694 1.89926 A10 2.14740 -0.00261 -0.01276 0.00943 -0.00361 2.14378 A11 1.99355 0.00595 0.01044 -0.00005 0.01011 2.00365 A12 2.14221 -0.00332 0.00221 -0.00908 -0.00715 2.13506 A13 1.81763 0.00649 0.03241 -0.01094 0.02147 1.83910 A14 1.97428 0.00540 0.00689 0.00412 0.01098 1.98526 A15 1.87898 -0.00121 0.00050 -0.00455 -0.00407 1.87492 A16 1.90938 -0.00229 -0.00037 -0.00153 -0.00198 1.90740 A17 1.90725 -0.00293 -0.00575 -0.00541 -0.01111 1.89614 A18 1.92606 -0.00014 -0.00122 0.00807 0.00686 1.93292 A19 1.86407 0.00091 -0.00050 -0.00135 -0.00181 1.86226 A20 1.90828 0.00061 0.00120 0.00063 0.00183 1.91012 A21 1.93952 0.00003 -0.00107 0.00167 0.00062 1.94014 A22 1.94199 -0.00005 -0.00010 -0.00055 -0.00065 1.94135 A23 1.87962 -0.00050 0.00331 -0.00685 -0.00353 1.87609 A24 1.88192 -0.00022 -0.00040 0.00075 0.00035 1.88227 A25 1.91054 0.00012 -0.00282 0.00410 0.00128 1.91182 A26 1.70118 0.00050 -0.00130 0.00312 0.00182 1.70299 A27 1.92240 0.00040 0.00016 0.00214 0.00230 1.92470 A28 1.92528 -0.00015 -0.00013 -0.00085 -0.00097 1.92431 A29 1.85976 0.00036 0.00362 -0.00324 0.00039 1.86014 A30 1.93493 -0.00023 -0.00227 0.00170 -0.00057 1.93436 A31 1.91011 -0.00025 -0.00077 0.00001 -0.00075 1.90936 A32 1.90980 -0.00012 -0.00043 0.00004 -0.00039 1.90942 D1 -0.95955 0.00125 -0.01098 0.01613 0.00509 -0.95447 D2 -3.12746 -0.00199 -0.02244 0.01212 -0.01045 -3.13791 D3 1.01403 0.00051 -0.00387 0.01156 0.00788 1.02191 D4 -2.98262 0.00124 -0.00767 0.00983 0.00210 -2.98052 D5 1.13266 -0.00200 -0.01913 0.00581 -0.01344 1.11923 D6 -1.00903 0.00050 -0.00055 0.00526 0.00489 -1.00414 D7 1.15372 -0.00168 -0.00233 -0.03602 -0.03839 1.11533 D8 -1.99659 0.00059 0.00834 0.00106 0.00948 -1.98712 D9 -3.02647 -0.00090 0.00304 -0.02975 -0.02678 -3.05325 D10 0.10640 0.00137 0.01372 0.00734 0.02109 0.12749 D11 -0.93799 -0.00032 0.00775 -0.03104 -0.02336 -0.96135 D12 2.19488 0.00195 0.01842 0.00604 0.02452 2.21939 D13 -3.09123 0.00259 0.03253 0.13373 0.16631 -2.92492 D14 -0.98221 0.00146 0.02997 0.12639 0.15639 -0.82582 D15 1.03723 0.00067 0.02946 0.12152 0.15103 1.18826 D16 1.13746 0.00238 0.02140 0.13378 0.15516 1.29262 D17 -3.03671 0.00125 0.01884 0.12644 0.14524 -2.89146 D18 -1.01727 0.00047 0.01832 0.12157 0.13988 -0.87738 D19 -0.90169 0.00053 0.00851 0.13391 0.14239 -0.75930 D20 1.20732 -0.00060 0.00595 0.12657 0.13247 1.33980 D21 -3.05642 -0.00138 0.00543 0.12169 0.12712 -2.92931 D22 3.12590 -0.00133 0.00258 -0.03395 -0.03118 3.09471 D23 -0.02439 0.00094 0.01352 0.00311 0.01644 -0.00795 D24 3.05962 -0.00040 0.01675 -0.01366 0.00308 3.06270 D25 0.98713 -0.00019 0.01255 -0.00662 0.00591 0.99304 D26 -1.14672 -0.00032 0.01697 -0.01267 0.00429 -1.14243 D27 0.96671 -0.00034 0.01573 -0.00682 0.00889 0.97560 D28 -1.10578 -0.00012 0.01153 0.00022 0.01172 -1.09406 D29 3.04356 -0.00026 0.01595 -0.00583 0.01010 3.05365 D30 -1.07805 0.00039 0.02037 -0.00665 0.01376 -1.06430 D31 3.13264 0.00060 0.01616 0.00038 0.01658 -3.13396 D32 0.99879 0.00047 0.02058 -0.00566 0.01496 1.01376 D33 -3.07267 -0.00015 -0.02850 -0.02588 -0.05438 -3.12705 D34 -0.96332 -0.00006 -0.02707 -0.02760 -0.05469 -1.01801 D35 1.09679 -0.00031 -0.02885 -0.02604 -0.05488 1.04191 D36 -1.07851 0.00008 0.00491 -0.00595 -0.00104 -1.07955 D37 1.06305 -0.00004 0.00208 -0.00293 -0.00085 1.06220 D38 3.13445 -0.00005 0.00362 -0.00523 -0.00161 3.13285 Item Value Threshold Converged? Maximum Force 0.007926 0.002500 NO RMS Force 0.001883 0.001667 NO Maximum Displacement 0.353912 0.010000 NO RMS Displacement 0.109986 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.473496 0.000000 3 C 2.381793 1.534853 0.000000 4 O 2.892860 2.416054 1.210913 0.000000 5 O 3.326874 2.432205 1.349759 2.244177 0.000000 6 C 2.461262 1.533862 2.601443 3.731750 2.780997 7 C 3.832257 2.564684 3.279940 4.363186 3.209863 8 Se 5.303657 4.305396 5.085097 6.238925 4.735417 9 C 6.764846 5.527512 6.078541 7.105933 5.683365 10 H 1.019402 2.042286 2.503637 2.552226 3.655735 11 H 1.019180 2.048093 3.283065 3.799533 4.211699 12 H 2.159737 1.106185 2.106675 2.653336 3.146257 13 H 4.015780 3.248411 1.867697 2.258920 0.981762 14 H 2.575524 2.137643 3.497160 4.530224 3.830592 15 H 2.766947 2.158265 2.781338 3.963431 2.543666 16 H 4.091760 2.812010 3.666386 4.575038 3.899637 17 H 4.260378 2.877224 3.048565 4.083672 2.673616 18 H 6.932962 5.603327 5.875438 6.851793 5.324213 19 H 6.807556 5.549504 6.200993 7.136955 6.021320 20 H 7.657935 6.492721 7.083048 8.143270 6.621550 6 7 8 9 10 6 C 0.000000 7 C 1.528571 0.000000 8 Se 2.874224 1.977883 0.000000 9 C 4.363352 2.967483 1.966823 0.000000 10 H 3.344264 4.583834 6.202558 7.540086 0.000000 11 H 2.686390 4.028102 5.310918 6.827898 1.636428 12 H 2.161270 2.685169 4.536835 5.474456 2.432731 13 H 3.758047 4.104352 5.612384 6.408974 4.151886 14 H 1.098806 2.148863 2.971055 4.623849 3.530704 15 H 1.094023 2.172158 3.049894 4.692921 3.678086 16 H 2.178073 1.094992 2.532383 3.056035 4.726751 17 H 2.176152 1.091306 2.534943 3.073995 4.896547 18 H 4.570304 3.128722 2.558943 1.091621 7.645579 19 H 4.553968 3.118671 2.558782 1.091836 7.513942 20 H 5.226204 3.935806 2.507307 1.092029 8.481897 11 12 13 14 15 11 H 0.000000 12 H 2.433656 0.000000 13 H 4.968155 3.865886 0.000000 14 H 2.371059 2.572949 4.800776 0.000000 15 H 3.149418 3.057486 3.490129 1.759299 0.000000 16 H 4.143589 2.483015 4.737289 2.515353 3.085695 17 H 4.673615 3.045417 3.433571 3.066651 2.514620 18 H 7.149388 5.589467 5.926064 5.061738 4.799872 19 H 6.790299 5.282339 6.754147 4.728736 5.107878 20 H 7.666289 6.487065 7.345605 5.373873 5.456066 16 17 18 19 20 16 H 0.000000 17 H 1.785854 0.000000 18 H 3.341231 2.840085 0.000000 19 H 2.809521 3.348923 1.797617 0.000000 20 H 4.065734 4.085673 1.782141 1.782352 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 7 0 2.842549 1.712118 -0.024562 2 6 0 1.975740 0.608453 0.424610 3 6 0 2.728370 -0.666520 0.019932 4 8 0 3.805684 -0.967987 0.483423 5 8 0 2.118952 -1.406171 -0.930529 6 6 0 0.571185 0.775154 -0.168830 7 6 0 -0.477705 -0.137519 0.466295 8 34 0 -2.258036 0.282302 -0.286164 9 6 0 -3.294779 -1.023988 0.756508 10 1 0 3.770538 1.581765 0.376719 11 1 0 2.482902 2.591166 0.345107 12 1 0 1.892777 0.546649 1.525947 13 1 0 2.731040 -2.151954 -1.112222 14 1 0 0.269315 1.819881 -0.011362 15 1 0 0.615418 0.620392 -1.250947 16 1 0 -0.533073 0.017412 1.548856 17 1 0 -0.265854 -1.187653 0.258241 18 1 0 -2.961785 -2.038620 0.530076 19 1 0 -3.202544 -0.814221 1.824027 20 1 0 -4.337308 -0.908138 0.452799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5858914 0.4168611 0.3848801 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 702.5160735781 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) = -2801.73394153 A.U. after 13 cycles Convg = 0.5847D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004411518 RMS 0.000793788 Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.73D-01 RLast= 4.60D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00235 0.00412 0.00722 Eigenvalues --- 0.01365 0.02432 0.03673 0.03964 0.04506 Eigenvalues --- 0.04631 0.04735 0.04953 0.05274 0.05481 Eigenvalues --- 0.07175 0.08456 0.09748 0.10250 0.11171 Eigenvalues --- 0.12451 0.13579 0.14917 0.15060 0.15710 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16418 Eigenvalues --- 0.18325 0.18930 0.22047 0.23102 0.24476 Eigenvalues --- 0.25048 0.27072 0.27579 0.31273 0.34004 Eigenvalues --- 0.34346 0.34421 0.34580 0.34632 0.34753 Eigenvalues --- 0.34762 0.34818 0.35252 0.37147 0.43891 Eigenvalues --- 0.43982 0.58193 0.80672 1.017721000.00000 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: 0.89482 0.13404 -0.28096 0.26392 -0.01182 Cosine: 0.814 > 0.670 Length: 1.348 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03668655 RMS(Int)= 0.00036801 Iteration 2 RMS(Cart)= 0.00064280 RMS(Int)= 0.00005572 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005572 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78450 -0.00082 0.00070 -0.00245 -0.00175 2.78275 R2 1.92639 -0.00015 0.00005 -0.00035 -0.00030 1.92609 R3 1.92597 -0.00022 0.00001 -0.00043 -0.00042 1.92555 R4 2.90045 -0.00269 -0.00428 -0.00158 -0.00586 2.89460 R5 2.89858 0.00023 0.00012 0.00270 0.00282 2.90140 R6 2.09039 -0.00015 -0.00046 -0.00025 -0.00071 2.08968 R7 2.28829 0.00220 0.00271 0.00005 0.00276 2.29106 R8 2.55067 0.00113 -0.00461 0.00420 -0.00041 2.55027 R9 1.85526 -0.00441 -0.00238 -0.00381 -0.00619 1.84907 R10 2.88858 -0.00008 0.00013 0.00146 0.00159 2.89017 R11 2.07644 -0.00018 -0.00018 -0.00041 -0.00059 2.07585 R12 2.06740 -0.00000 0.00003 0.00038 0.00041 2.06781 R13 3.73766 -0.00022 -0.00062 -0.00054 -0.00116 3.73650 R14 2.06923 -0.00030 -0.00014 -0.00043 -0.00057 2.06867 R15 2.06227 0.00071 0.00063 -0.00021 0.00042 2.06269 R16 3.71676 0.00005 0.00001 0.00030 0.00031 3.71707 R17 2.06286 -0.00001 0.00004 -0.00002 0.00003 2.06289 R18 2.06327 -0.00005 0.00000 -0.00015 -0.00014 2.06313 R19 2.06364 -0.00003 -0.00004 -0.00002 -0.00007 2.06357 A1 1.89625 -0.00003 -0.00082 0.00039 -0.00042 1.89583 A2 1.90485 -0.00029 -0.00086 -0.00070 -0.00155 1.90330 A3 1.86371 0.00021 0.00002 0.00145 0.00148 1.86519 A4 1.82694 0.00119 0.00319 0.00029 0.00344 1.83038 A5 1.91700 0.00007 -0.00041 -0.00093 -0.00116 1.91585 A6 1.97085 -0.00033 -0.00328 0.00236 -0.00076 1.97008 A7 2.02338 -0.00163 -0.00199 0.00063 -0.00134 2.02205 A8 1.82644 0.00007 0.00226 -0.00271 -0.00059 1.82585 A9 1.89926 0.00059 -0.00026 0.00045 0.00044 1.89971 A10 2.14378 -0.00027 -0.00362 0.00096 -0.00262 2.14116 A11 2.00365 -0.00142 0.00033 -0.00112 -0.00076 2.00290 A12 2.13506 0.00173 0.00349 0.00033 0.00385 2.13891 A13 1.83910 0.00152 0.00803 0.00338 0.01141 1.85051 A14 1.98526 -0.00103 -0.00138 0.00279 0.00142 1.98668 A15 1.87492 0.00029 0.00274 -0.00191 0.00083 1.87575 A16 1.90740 0.00062 -0.00036 0.00042 0.00006 1.90746 A17 1.89614 0.00074 0.00199 -0.00053 0.00150 1.89763 A18 1.93292 -0.00038 -0.00299 -0.00088 -0.00387 1.92905 A19 1.86226 -0.00017 0.00024 -0.00011 0.00015 1.86241 A20 1.91012 0.00000 0.00028 -0.00000 0.00028 1.91040 A21 1.94014 -0.00012 -0.00037 0.00002 -0.00033 1.93980 A22 1.94135 0.00001 -0.00048 0.00063 0.00016 1.94151 A23 1.87609 0.00026 0.00180 0.00026 0.00206 1.87815 A24 1.88227 -0.00007 0.00012 -0.00152 -0.00140 1.88086 A25 1.91182 -0.00006 -0.00129 0.00055 -0.00073 1.91109 A26 1.70299 -0.00011 -0.00065 0.00038 -0.00027 1.70272 A27 1.92470 0.00001 -0.00005 0.00001 -0.00004 1.92467 A28 1.92431 0.00012 -0.00002 0.00065 0.00064 1.92495 A29 1.86014 0.00008 0.00095 -0.00016 0.00079 1.86093 A30 1.93436 -0.00011 -0.00063 -0.00025 -0.00088 1.93349 A31 1.90936 -0.00002 -0.00016 0.00004 -0.00011 1.90925 A32 1.90942 -0.00006 -0.00006 -0.00029 -0.00035 1.90907 D1 -0.95447 -0.00055 -0.00377 0.00340 -0.00044 -0.95491 D2 -3.13791 0.00064 -0.00321 0.00299 -0.00032 -3.13823 D3 1.02191 0.00007 -0.00116 0.00146 0.00047 1.02238 D4 -2.98052 -0.00062 -0.00291 0.00185 -0.00113 -2.98165 D5 1.11923 0.00057 -0.00235 0.00144 -0.00100 1.11822 D6 -1.00414 -0.00001 -0.00030 -0.00009 -0.00022 -1.00436 D7 1.11533 0.00020 0.00471 -0.01481 -0.01007 1.10526 D8 -1.98712 -0.00085 -0.00741 -0.01977 -0.02724 -2.01436 D9 -3.05325 0.00017 0.00553 -0.01539 -0.00984 -3.06309 D10 0.12749 -0.00087 -0.00659 -0.02036 -0.02701 0.10048 D11 -0.96135 0.00000 0.00583 -0.01638 -0.01048 -0.97182 D12 2.21939 -0.00104 -0.00629 -0.02135 -0.02765 2.19175 D13 -2.92492 -0.00061 -0.04757 0.00458 -0.04298 -2.96790 D14 -0.82582 -0.00012 -0.04395 0.00432 -0.03963 -0.86545 D15 1.18826 0.00016 -0.04237 0.00338 -0.03898 1.14928 D16 1.29262 -0.00111 -0.05017 0.00447 -0.04569 1.24693 D17 -2.89146 -0.00062 -0.04654 0.00421 -0.04234 -2.93380 D18 -0.87738 -0.00034 -0.04496 0.00328 -0.04169 -0.91907 D19 -0.75930 -0.00058 -0.05162 0.00722 -0.04440 -0.80370 D20 1.33980 -0.00009 -0.04799 0.00696 -0.04105 1.29875 D21 -2.92931 0.00019 -0.04641 0.00602 -0.04040 -2.96970 D22 3.09471 0.00063 0.00914 0.00268 0.01169 3.10640 D23 -0.00795 -0.00036 -0.00314 -0.00228 -0.00530 -0.01325 D24 3.06270 0.00032 0.01541 -0.00436 0.01105 3.07376 D25 0.99304 0.00008 0.01323 -0.00470 0.00854 1.00157 D26 -1.14243 0.00024 0.01544 -0.00586 0.00959 -1.13283 D27 0.97560 0.00010 0.01140 -0.00336 0.00804 0.98364 D28 -1.09406 -0.00015 0.00922 -0.00369 0.00552 -1.08854 D29 3.05365 0.00002 0.01144 -0.00485 0.00658 3.06024 D30 -1.06430 0.00008 0.01158 -0.00241 0.00918 -1.05512 D31 -3.13396 -0.00017 0.00940 -0.00274 0.00666 -3.12730 D32 1.01376 -0.00000 0.01162 -0.00391 0.00772 1.02147 D33 -3.12705 0.00001 -0.00690 0.01435 0.00746 -3.11959 D34 -1.01801 0.00002 -0.00606 0.01453 0.00845 -1.00956 D35 1.04191 0.00004 -0.00656 0.01450 0.00795 1.04985 D36 -1.07955 0.00004 0.00176 0.00192 0.00367 -1.07587 D37 1.06220 -0.00002 0.00092 0.00205 0.00297 1.06517 D38 3.13285 0.00001 0.00140 0.00196 0.00336 3.13621 Item Value Threshold Converged? Maximum Force 0.004412 0.002500 NO RMS Force 0.000794 0.001667 YES Maximum Displacement 0.147374 0.010000 NO RMS Displacement 0.036692 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472568 0.000000 3 C 2.381739 1.531754 0.000000 4 O 2.887709 2.412784 1.212375 0.000000 5 O 3.339106 2.428768 1.349544 2.247612 0.000000 6 C 2.460742 1.535354 2.598994 3.730658 2.773954 7 C 3.837498 2.567831 3.254118 4.346797 3.142877 8 Se 5.309003 4.308127 5.064099 6.224248 4.680647 9 C 6.771781 5.530019 6.046349 7.082365 5.598083 10 H 1.019242 2.041057 2.504800 2.546820 3.669170 11 H 1.018955 2.046036 3.281368 3.794449 4.219071 12 H 2.158095 1.105810 2.103277 2.651989 3.133314 13 H 4.032615 3.247576 1.872927 2.273495 0.978488 14 H 2.592410 2.139341 3.498770 4.530945 3.834097 15 H 2.747999 2.159777 2.796058 3.974719 2.576349 16 H 4.112780 2.818499 3.635357 4.554781 3.821341 17 H 4.251659 2.876347 3.012767 4.059526 2.577883 18 H 6.931255 5.602703 5.837991 6.822431 5.228701 19 H 6.823361 5.554745 6.168988 7.114961 5.932569 20 H 7.665747 6.495785 7.052530 8.120477 6.541009 6 7 8 9 10 6 C 0.000000 7 C 1.529414 0.000000 8 Se 2.874612 1.977269 0.000000 9 C 4.363677 2.966790 1.966986 0.000000 10 H 3.343929 4.588861 6.207606 7.546908 0.000000 11 H 2.683553 4.044525 5.326889 6.851248 1.637019 12 H 2.162625 2.705996 4.551943 5.496473 2.430767 13 H 3.748858 4.032043 5.544947 6.303331 4.173692 14 H 1.098493 2.150476 2.977315 4.625252 3.542922 15 H 1.094240 2.170275 3.042297 4.690064 3.664139 16 H 2.178352 1.094691 2.533301 3.052143 4.747016 17 H 2.177182 1.091527 2.533392 3.076547 4.888325 18 H 4.570998 3.125992 2.559074 1.091634 7.643172 19 H 4.554007 3.120235 2.559383 1.091761 7.530302 20 H 5.227038 3.935430 2.508079 1.091993 8.489562 11 12 13 14 15 11 H 0.000000 12 H 2.430635 0.000000 13 H 4.980300 3.857177 0.000000 14 H 2.383010 2.557877 4.802917 0.000000 15 H 3.120926 3.061436 3.516032 1.759318 0.000000 16 H 4.181862 2.506665 4.652035 2.514739 3.084082 17 H 4.677537 3.073085 3.330481 3.068276 2.515130 18 H 7.164074 5.612378 5.805832 5.063462 4.800809 19 H 6.824683 5.306255 6.646330 4.726500 5.105141 20 H 7.690592 6.508266 7.242895 5.377598 5.451972 16 17 18 19 20 16 H 0.000000 17 H 1.785327 0.000000 18 H 3.332206 2.840428 0.000000 19 H 2.808004 3.356250 1.797024 0.000000 20 H 4.063811 4.086725 1.782052 1.782041 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 7 0 2.861648 1.702729 -0.035631 2 6 0 1.987191 0.611244 0.425283 3 6 0 2.710946 -0.673769 0.011534 4 8 0 3.795826 -0.985485 0.453939 5 8 0 2.058812 -1.419731 -0.904726 6 6 0 0.575609 0.799130 -0.148692 7 6 0 -0.468001 -0.140254 0.457564 8 34 0 -2.251370 0.294181 -0.277592 9 6 0 -3.280777 -1.042364 0.733845 10 1 0 3.793227 1.559303 0.352243 11 1 0 2.517790 2.585428 0.339699 12 1 0 1.919532 0.550848 1.527367 13 1 0 2.642074 -2.181307 -1.097719 14 1 0 0.274115 1.836561 0.050114 15 1 0 0.609425 0.684283 -1.236363 16 1 0 -0.520453 -0.023208 1.544715 17 1 0 -0.251799 -1.181899 0.213306 18 1 0 -2.943060 -2.049518 0.482342 19 1 0 -3.188314 -0.859297 1.806170 20 1 0 -4.324401 -0.924642 0.434781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5828990 0.4205200 0.3865245 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 703.4632554618 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) = -2801.73414257 A.U. after 12 cycles Convg = 0.7279D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001663490 RMS 0.000273404 Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 1.40D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00234 0.00400 0.00716 Eigenvalues --- 0.00942 0.02428 0.03610 0.03958 0.04503 Eigenvalues --- 0.04626 0.04735 0.04948 0.05270 0.05479 Eigenvalues --- 0.07150 0.08478 0.09745 0.10243 0.11169 Eigenvalues --- 0.12492 0.13607 0.14929 0.15058 0.15909 Eigenvalues --- 0.15998 0.16000 0.16005 0.16034 0.16788 Eigenvalues --- 0.18252 0.18727 0.22071 0.23011 0.24535 Eigenvalues --- 0.25067 0.27347 0.27821 0.30354 0.33869 Eigenvalues --- 0.34342 0.34413 0.34616 0.34626 0.34754 Eigenvalues --- 0.34760 0.34820 0.35138 0.35788 0.43883 Eigenvalues --- 0.43966 0.57864 0.73193 1.028461000.00000 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: 1.23249 -0.16717 0.00243 -0.18102 0.11242 DIIS coeff's: 0.00085 Cosine: 0.929 > 0.500 Length: 1.017 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01977500 RMS(Int)= 0.00020871 Iteration 2 RMS(Cart)= 0.00027723 RMS(Int)= 0.00001710 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001710 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78275 -0.00027 -0.00125 -0.00103 -0.00228 2.78047 R2 1.92609 -0.00004 -0.00003 -0.00018 -0.00022 1.92587 R3 1.92555 -0.00005 -0.00001 -0.00022 -0.00023 1.92532 R4 2.89460 -0.00087 -0.00044 -0.00208 -0.00252 2.89208 R5 2.90140 -0.00043 0.00055 -0.00095 -0.00040 2.90100 R6 2.08968 0.00013 -0.00001 0.00043 0.00042 2.09010 R7 2.29106 -0.00033 -0.00029 -0.00026 -0.00055 2.29050 R8 2.55027 0.00075 0.00193 0.00192 0.00385 2.55412 R9 1.84907 -0.00166 -0.00104 -0.00271 -0.00375 1.84533 R10 2.89017 -0.00030 0.00024 -0.00054 -0.00030 2.88987 R11 2.07585 0.00000 -0.00010 -0.00004 -0.00014 2.07571 R12 2.06781 -0.00001 -0.00013 0.00022 0.00010 2.06791 R13 3.73650 -0.00004 0.00017 -0.00031 -0.00014 3.73636 R14 2.06867 0.00000 -0.00020 0.00010 -0.00010 2.06857 R15 2.06269 0.00012 0.00011 -0.00028 -0.00017 2.06252 R16 3.71707 -0.00006 0.00027 -0.00057 -0.00030 3.71677 R17 2.06289 0.00001 -0.00007 0.00009 0.00002 2.06291 R18 2.06313 0.00002 -0.00007 0.00007 0.00001 2.06314 R19 2.06357 0.00000 -0.00002 0.00001 -0.00000 2.06356 A1 1.89583 0.00001 0.00043 0.00025 0.00068 1.89651 A2 1.90330 0.00008 0.00045 0.00095 0.00139 1.90469 A3 1.86519 0.00002 0.00026 0.00099 0.00124 1.86644 A4 1.83038 0.00046 0.00108 0.00258 0.00366 1.83404 A5 1.91585 -0.00004 0.00067 -0.00115 -0.00043 1.91541 A6 1.97008 -0.00007 -0.00064 0.00059 -0.00002 1.97006 A7 2.02205 -0.00049 -0.00161 0.00042 -0.00118 2.02086 A8 1.82585 0.00005 0.00007 -0.00010 -0.00008 1.82576 A9 1.89971 0.00009 0.00025 -0.00209 -0.00178 1.89792 A10 2.14116 0.00015 0.00015 0.00028 0.00043 2.14159 A11 2.00290 -0.00042 -0.00045 -0.00088 -0.00133 2.00156 A12 2.13891 0.00027 0.00044 0.00048 0.00092 2.13982 A13 1.85051 -0.00014 0.00264 -0.00098 0.00166 1.85218 A14 1.98668 -0.00045 -0.00034 0.00016 -0.00018 1.98651 A15 1.87575 0.00016 0.00088 -0.00058 0.00031 1.87606 A16 1.90746 0.00012 -0.00032 -0.00050 -0.00083 1.90663 A17 1.89763 0.00019 0.00110 -0.00083 0.00029 1.89792 A18 1.92905 0.00006 -0.00129 0.00098 -0.00032 1.92873 A19 1.86241 -0.00005 0.00006 0.00077 0.00083 1.86324 A20 1.91040 -0.00011 0.00022 -0.00077 -0.00055 1.90985 A21 1.93980 0.00001 0.00001 0.00009 0.00010 1.93991 A22 1.94151 -0.00009 -0.00024 -0.00075 -0.00098 1.94053 A23 1.87815 0.00008 0.00022 0.00040 0.00062 1.87877 A24 1.88086 0.00011 -0.00017 0.00042 0.00024 1.88111 A25 1.91109 0.00002 -0.00005 0.00066 0.00061 1.91170 A26 1.70272 -0.00017 0.00015 -0.00073 -0.00057 1.70215 A27 1.92467 0.00001 0.00022 -0.00003 0.00019 1.92485 A28 1.92495 -0.00000 0.00006 0.00007 0.00013 1.92508 A29 1.86093 -0.00001 0.00000 -0.00007 -0.00007 1.86087 A30 1.93349 -0.00002 -0.00013 -0.00018 -0.00031 1.93318 A31 1.90925 0.00001 -0.00006 0.00009 0.00003 1.90928 A32 1.90907 0.00001 -0.00009 0.00013 0.00004 1.90910 D1 -0.95491 -0.00014 0.00104 0.00629 0.00731 -0.94761 D2 -3.13823 0.00019 0.00189 0.00483 0.00669 -3.13153 D3 1.02238 0.00015 0.00132 0.00793 0.00930 1.03168 D4 -2.98165 -0.00020 0.00026 0.00445 0.00469 -2.97696 D5 1.11822 0.00013 0.00111 0.00299 0.00408 1.12230 D6 -1.00436 0.00008 0.00054 0.00609 0.00668 -0.99768 D7 1.10526 -0.00017 -0.00411 -0.02825 -0.03235 1.07290 D8 -2.01436 -0.00031 -0.01044 -0.02262 -0.03309 -2.04745 D9 -3.06309 -0.00018 -0.00339 -0.02757 -0.03095 -3.09404 D10 0.10048 -0.00032 -0.00972 -0.02194 -0.03169 0.06879 D11 -0.97182 -0.00032 -0.00395 -0.03001 -0.03393 -1.00575 D12 2.19175 -0.00046 -0.01028 -0.02439 -0.03466 2.15708 D13 -2.96790 -0.00006 -0.01932 0.00750 -0.01182 -2.97972 D14 -0.86545 0.00000 -0.01749 0.00615 -0.01135 -0.87680 D15 1.14928 0.00009 -0.01712 0.00649 -0.01063 1.13865 D16 1.24693 -0.00029 -0.02018 0.00472 -0.01545 1.23148 D17 -2.93380 -0.00023 -0.01835 0.00337 -0.01498 -2.94878 D18 -0.91907 -0.00014 -0.01797 0.00370 -0.01427 -0.93334 D19 -0.80370 -0.00010 -0.01941 0.00609 -0.01331 -0.81701 D20 1.29875 -0.00004 -0.01758 0.00475 -0.01284 1.28592 D21 -2.96970 0.00005 -0.01720 0.00508 -0.01212 -2.98183 D22 3.10640 0.00014 0.00284 -0.00073 0.00206 3.10846 D23 -0.01325 0.00000 -0.00360 0.00489 0.00133 -0.01191 D24 3.07376 0.00008 0.00639 -0.00181 0.00458 3.07833 D25 1.00157 0.00005 0.00596 -0.00187 0.00409 1.00567 D26 -1.13283 0.00008 0.00617 -0.00225 0.00392 -1.12891 D27 0.98364 0.00004 0.00469 -0.00059 0.00410 0.98774 D28 -1.08854 0.00001 0.00427 -0.00065 0.00361 -1.08493 D29 3.06024 0.00004 0.00448 -0.00103 0.00344 3.06368 D30 -1.05512 -0.00005 0.00469 -0.00159 0.00311 -1.05201 D31 -3.12730 -0.00008 0.00427 -0.00165 0.00262 -3.12468 D32 1.02147 -0.00005 0.00447 -0.00203 0.00245 1.02392 D33 -3.11959 -0.00004 -0.00155 0.00140 -0.00015 -3.11974 D34 -1.00956 -0.00004 -0.00127 0.00130 0.00003 -1.00953 D35 1.04985 0.00008 -0.00129 0.00250 0.00121 1.05106 D36 -1.07587 0.00001 0.00053 0.00107 0.00160 -1.07428 D37 1.06517 -0.00001 0.00055 0.00087 0.00142 1.06660 D38 3.13621 0.00000 0.00048 0.00102 0.00150 3.13771 Item Value Threshold Converged? Maximum Force 0.001663 0.002500 YES RMS Force 0.000273 0.001667 YES Maximum Displacement 0.085381 0.010000 NO RMS Displacement 0.019785 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471361 0.000000 3 C 2.383068 1.530421 0.000000 4 O 2.875788 2.411607 1.212082 0.000000 5 O 3.356550 2.428257 1.351583 2.249738 0.000000 6 C 2.459217 1.535142 2.596722 3.729315 2.768374 7 C 3.836748 2.567373 3.242945 4.347655 3.103442 8 Se 5.308253 4.307462 5.054092 6.222398 4.647672 9 C 6.771042 5.528828 6.031115 7.082486 5.544740 10 H 1.019127 2.040383 2.504315 2.531100 3.684000 11 H 1.018834 2.045846 3.282048 3.784384 4.233363 12 H 2.157193 1.106034 2.102223 2.662585 3.121365 13 H 4.047051 3.246103 1.874385 2.277368 0.976505 14 H 2.596166 2.139332 3.498061 4.529426 3.833838 15 H 2.740894 2.159022 2.798789 3.970582 2.591324 16 H 4.116842 2.819856 3.623536 4.560339 3.776205 17 H 4.245551 2.873252 2.996632 4.057717 2.521833 18 H 6.926787 5.599487 5.819838 6.820138 5.168749 19 H 6.826325 5.555448 6.154727 7.119491 5.876945 20 H 7.665309 6.494746 7.037712 8.119589 6.490473 6 7 8 9 10 6 C 0.000000 7 C 1.529254 0.000000 8 Se 2.873882 1.977196 0.000000 9 C 4.362479 2.965871 1.966829 0.000000 10 H 3.342801 4.588782 6.207446 7.547139 0.000000 11 H 2.684870 4.049887 5.333325 6.859113 1.637584 12 H 2.161280 2.709080 4.553641 5.500145 2.433498 13 H 3.741647 3.994374 5.509340 6.246064 4.186976 14 H 1.098417 2.150496 2.978872 4.625399 3.546942 15 H 1.094291 2.169940 3.039451 4.687589 3.656829 16 H 2.178246 1.094641 2.533707 3.051637 4.753109 17 H 2.176271 1.091436 2.533462 3.076407 4.881822 18 H 4.569135 3.124209 2.559081 1.091643 7.638701 19 H 4.553525 3.120104 2.559342 1.091764 7.535367 20 H 5.225935 3.934627 2.507879 1.091991 8.490057 11 12 13 14 15 11 H 0.000000 12 H 2.428456 0.000000 13 H 4.992063 3.847816 0.000000 14 H 2.389314 2.551291 4.800643 0.000000 15 H 3.115251 3.060855 3.524795 1.759840 0.000000 16 H 4.192595 2.511142 4.608638 2.513518 3.083836 17 H 4.677774 3.077214 3.277724 3.067780 2.514710 18 H 7.168078 5.615527 5.740714 5.062954 4.798551 19 H 6.836319 5.311429 6.587618 4.726233 5.103528 20 H 7.699203 6.511777 7.187134 5.378553 5.448951 16 17 18 19 20 16 H 0.000000 17 H 1.785599 0.000000 18 H 3.330354 2.839320 0.000000 19 H 2.808243 3.357392 1.796844 0.000000 20 H 4.063756 4.086202 1.782077 1.782064 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 7 0 2.867625 1.699045 -0.040237 2 6 0 1.991340 0.612200 0.424301 3 6 0 2.703093 -0.677801 0.010185 4 8 0 3.801639 -0.981118 0.422904 5 8 0 2.020744 -1.440397 -0.872778 6 6 0 0.578230 0.806939 -0.143027 7 6 0 -0.463519 -0.138841 0.456035 8 34 0 -2.247389 0.299448 -0.275414 9 6 0 -3.274078 -1.046914 0.725404 10 1 0 3.802112 1.548542 0.337522 11 1 0 2.532841 2.583253 0.339391 12 1 0 1.926677 0.553518 1.526883 13 1 0 2.594867 -2.204977 -1.071175 14 1 0 0.277658 1.842196 0.067728 15 1 0 0.609284 0.702908 -1.231920 16 1 0 -0.515414 -0.031057 1.544119 17 1 0 -0.245302 -1.177687 0.202239 18 1 0 -2.933845 -2.051445 0.466863 19 1 0 -3.182712 -0.871719 1.799139 20 1 0 -4.317785 -0.929446 0.426539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5883632 0.4224706 0.3872523 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 704.0747173292 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) = -2801.73420111 A.U. after 11 cycles Convg = 0.7181D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000652331 RMS 0.000156509 Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 9.20D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00227 0.00230 0.00232 0.00321 0.00505 Eigenvalues --- 0.00764 0.02337 0.03623 0.03962 0.04484 Eigenvalues --- 0.04625 0.04752 0.04967 0.05221 0.05476 Eigenvalues --- 0.07164 0.08467 0.09744 0.10242 0.11174 Eigenvalues --- 0.12441 0.13596 0.14923 0.15063 0.15852 Eigenvalues --- 0.16000 0.16001 0.16010 0.16023 0.16946 Eigenvalues --- 0.18440 0.19930 0.22093 0.23092 0.24809 Eigenvalues --- 0.25103 0.27366 0.27805 0.32444 0.33961 Eigenvalues --- 0.34335 0.34407 0.34609 0.34748 0.34759 Eigenvalues --- 0.34808 0.34864 0.35061 0.36977 0.43889 Eigenvalues --- 0.43959 0.59693 0.80064 1.035841000.00000 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: 1.20183 0.35088 -0.39803 -0.09031 -0.07580 DIIS coeff's: 0.00373 0.00770 Cosine: 0.927 > 0.500 Length: 0.923 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02297392 RMS(Int)= 0.00053093 Iteration 2 RMS(Cart)= 0.00072959 RMS(Int)= 0.00001581 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001581 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78047 0.00006 -0.00296 -0.00094 -0.00390 2.77657 R2 1.92587 -0.00000 -0.00017 -0.00017 -0.00034 1.92553 R3 1.92532 -0.00005 -0.00015 -0.00030 -0.00044 1.92487 R4 2.89208 0.00001 -0.00055 -0.00191 -0.00246 2.88962 R5 2.90100 0.00011 0.00149 -0.00046 0.00103 2.90203 R6 2.09010 0.00023 0.00008 0.00113 0.00122 2.09132 R7 2.29050 -0.00030 -0.00107 -0.00015 -0.00123 2.28928 R8 2.55412 -0.00065 0.00531 0.00162 0.00694 2.56106 R9 1.84533 0.00012 -0.00274 -0.00175 -0.00448 1.84084 R10 2.88987 0.00001 0.00077 -0.00059 0.00018 2.89005 R11 2.07571 0.00003 -0.00024 0.00004 -0.00020 2.07551 R12 2.06791 0.00001 -0.00006 0.00011 0.00005 2.06796 R13 3.73636 0.00001 0.00027 -0.00014 0.00014 3.73649 R14 2.06857 0.00007 -0.00036 0.00024 -0.00012 2.06845 R15 2.06252 -0.00012 -0.00019 -0.00037 -0.00056 2.06195 R16 3.71677 -0.00002 0.00041 -0.00054 -0.00013 3.71664 R17 2.06291 0.00002 -0.00011 0.00011 -0.00000 2.06291 R18 2.06314 0.00003 -0.00014 0.00014 -0.00000 2.06314 R19 2.06356 0.00001 -0.00003 0.00003 0.00000 2.06357 A1 1.89651 0.00002 0.00098 0.00053 0.00151 1.89802 A2 1.90469 -0.00006 0.00096 0.00074 0.00169 1.90638 A3 1.86644 0.00004 0.00090 0.00133 0.00221 1.86865 A4 1.83404 -0.00030 0.00151 0.00168 0.00319 1.83724 A5 1.91541 0.00000 0.00066 -0.00053 0.00009 1.91551 A6 1.97006 0.00009 0.00003 -0.00059 -0.00059 1.96947 A7 2.02086 0.00042 -0.00122 0.00183 0.00061 2.02148 A8 1.82576 0.00000 -0.00089 0.00094 0.00005 1.82582 A9 1.89792 -0.00019 -0.00004 -0.00312 -0.00321 1.89471 A10 2.14159 0.00010 0.00114 -0.00005 0.00102 2.14261 A11 2.00156 0.00041 -0.00074 0.00023 -0.00058 2.00098 A12 2.13982 -0.00051 -0.00021 0.00003 -0.00025 2.13958 A13 1.85218 -0.00039 0.00362 -0.00189 0.00173 1.85391 A14 1.98651 0.00022 0.00099 0.00041 0.00139 1.98790 A15 1.87606 -0.00007 -0.00009 -0.00055 -0.00064 1.87541 A16 1.90663 -0.00007 -0.00042 0.00005 -0.00037 1.90626 A17 1.89792 -0.00014 0.00047 -0.00133 -0.00086 1.89706 A18 1.92873 0.00003 -0.00106 0.00125 0.00019 1.92892 A19 1.86324 0.00002 0.00011 0.00009 0.00020 1.86343 A20 1.90985 -0.00004 0.00016 -0.00076 -0.00060 1.90924 A21 1.93991 -0.00002 0.00012 -0.00038 -0.00026 1.93965 A22 1.94053 0.00004 -0.00022 -0.00034 -0.00056 1.93997 A23 1.87877 -0.00001 0.00002 0.00017 0.00019 1.87896 A24 1.88111 0.00002 -0.00060 0.00089 0.00029 1.88140 A25 1.91170 0.00000 0.00050 0.00047 0.00097 1.91267 A26 1.70215 -0.00002 0.00035 -0.00077 -0.00042 1.70173 A27 1.92485 -0.00003 0.00037 -0.00015 0.00023 1.92508 A28 1.92508 -0.00002 0.00026 -0.00015 0.00010 1.92518 A29 1.86087 0.00005 -0.00020 0.00033 0.00013 1.86100 A30 1.93318 0.00001 -0.00019 -0.00021 -0.00040 1.93278 A31 1.90928 -0.00001 -0.00005 0.00003 -0.00002 1.90926 A32 1.90910 0.00000 -0.00019 0.00017 -0.00002 1.90909 D1 -0.94761 0.00021 0.00447 0.01434 0.01883 -0.92878 D2 -3.13153 -0.00010 0.00462 0.01138 0.01601 -3.11552 D3 1.03168 0.00009 0.00432 0.01615 0.02045 1.05213 D4 -2.97696 0.00019 0.00236 0.01205 0.01441 -2.96255 D5 1.12230 -0.00013 0.00251 0.00909 0.01160 1.13390 D6 -0.99768 0.00006 0.00221 0.01386 0.01604 -0.98164 D7 1.07290 -0.00015 -0.01751 -0.03504 -0.05256 1.02034 D8 -2.04745 -0.00032 -0.02270 -0.04580 -0.06851 -2.11596 D9 -3.09404 -0.00011 -0.01636 -0.03338 -0.04973 3.13941 D10 0.06879 -0.00028 -0.02155 -0.04413 -0.06568 0.00311 D11 -1.00575 -0.00011 -0.01780 -0.03556 -0.05335 -1.05910 D12 2.15708 -0.00028 -0.02300 -0.04631 -0.06930 2.08778 D13 -2.97972 0.00011 -0.00944 0.01961 0.01016 -2.96956 D14 -0.87680 0.00003 -0.00830 0.01780 0.00950 -0.86730 D15 1.13865 -0.00002 -0.00844 0.01764 0.00919 1.14784 D16 1.23148 0.00022 -0.01107 0.01659 0.00552 1.23700 D17 -2.94878 0.00014 -0.00992 0.01478 0.00486 -2.94392 D18 -0.93334 0.00008 -0.01006 0.01462 0.00456 -0.92878 D19 -0.81701 0.00009 -0.00910 0.01647 0.00737 -0.80963 D20 1.28592 0.00001 -0.00796 0.01466 0.00671 1.29263 D21 -2.98183 -0.00004 -0.00810 0.01450 0.00641 -2.97542 D22 3.10846 0.00016 0.00179 0.00902 0.01081 3.11927 D23 -0.01191 -0.00002 -0.00341 -0.00172 -0.00513 -0.01704 D24 3.07833 -0.00008 0.00426 -0.00074 0.00352 3.08185 D25 1.00567 -0.00003 0.00406 -0.00023 0.00383 1.00949 D26 -1.12891 -0.00005 0.00348 -0.00032 0.00315 -1.12576 D27 0.98774 -0.00003 0.00340 0.00064 0.00405 0.99178 D28 -1.08493 0.00001 0.00320 0.00115 0.00435 -1.08057 D29 3.06368 -0.00000 0.00263 0.00105 0.00368 3.06736 D30 -1.05201 0.00001 0.00360 0.00061 0.00421 -1.04781 D31 -3.12468 0.00006 0.00340 0.00111 0.00451 -3.12017 D32 1.02392 0.00004 0.00282 0.00102 0.00384 1.02777 D33 -3.11974 0.00003 0.00194 -0.00443 -0.00249 -3.12223 D34 -1.00953 -0.00003 0.00219 -0.00522 -0.00304 -1.01257 D35 1.05106 -0.00001 0.00247 -0.00411 -0.00164 1.04943 D36 -1.07428 0.00001 0.00112 0.00048 0.00160 -1.07268 D37 1.06660 -0.00002 0.00130 0.00001 0.00132 1.06791 D38 3.13771 0.00000 0.00110 0.00032 0.00143 3.13913 Item Value Threshold Converged? Maximum Force 0.000652 0.002500 YES RMS Force 0.000157 0.001667 YES Maximum Displacement 0.120166 0.010000 NO RMS Displacement 0.022944 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469299 0.000000 3 C 2.383311 1.529120 0.000000 4 O 2.854695 2.410539 1.211434 0.000000 5 O 3.390201 2.429695 1.355253 2.252299 0.000000 6 C 2.458080 1.535686 2.596582 3.729373 2.767330 7 C 3.835265 2.569074 3.247810 4.367620 3.073715 8 Se 5.306006 4.308430 5.055786 6.234374 4.624898 9 C 6.768790 5.530298 6.035364 7.109154 5.502153 10 H 1.018947 2.039482 2.497977 2.500101 3.707604 11 H 1.018599 2.045025 3.281124 3.764446 4.262257 12 H 2.155465 1.106678 2.101603 2.680842 3.098624 13 H 4.075708 3.245959 1.877026 2.281515 0.974132 14 H 2.590900 2.139244 3.496746 4.526075 3.836794 15 H 2.744244 2.159246 2.796923 3.958583 2.610984 16 H 4.113236 2.823182 3.632301 4.593260 3.740326 17 H 4.245463 2.873117 3.001362 4.080642 2.478441 18 H 6.924162 5.598858 5.822572 6.846787 5.119604 19 H 6.824681 5.559327 6.162574 7.155332 5.831534 20 H 7.663158 6.496227 7.040893 8.143177 6.450787 6 7 8 9 10 6 C 0.000000 7 C 1.529351 0.000000 8 Se 2.873419 1.977267 0.000000 9 C 4.361853 2.965330 1.966762 0.000000 10 H 3.342296 4.589478 6.207010 7.547884 0.000000 11 H 2.690206 4.049907 5.337101 6.859047 1.638593 12 H 2.159840 2.705460 4.552158 5.497812 2.439758 13 H 3.738235 3.969834 5.486821 6.206149 4.206979 14 H 1.098311 2.149867 2.979630 4.625757 3.546372 15 H 1.094319 2.170185 3.036686 4.684937 3.655286 16 H 2.178099 1.094576 2.533882 3.052885 4.755960 17 H 2.175734 1.091139 2.533566 3.075032 4.880762 18 H 4.567272 3.122846 2.559197 1.091643 7.637015 19 H 4.554266 3.120282 2.559361 1.091764 7.539357 20 H 5.225450 3.934257 2.507926 1.091992 8.490729 11 12 13 14 15 11 H 0.000000 12 H 2.422280 0.000000 13 H 5.016214 3.828849 0.000000 14 H 2.392325 2.551728 4.800425 0.000000 15 H 3.128804 3.059577 3.535302 1.759906 0.000000 16 H 4.185713 2.509671 4.579828 2.510932 3.083815 17 H 4.678226 3.069516 3.243150 3.066857 2.515712 18 H 7.167138 5.609676 5.694382 5.062117 4.795458 19 H 6.834074 5.311733 6.546362 4.727167 5.102387 20 H 7.700806 6.510281 7.148425 5.379718 5.445754 16 17 18 19 20 16 H 0.000000 17 H 1.785917 0.000000 18 H 3.331048 2.837086 0.000000 19 H 2.810241 3.356568 1.796595 0.000000 20 H 4.065130 4.084793 1.782066 1.782054 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 7 0 2.866811 1.700787 -0.038433 2 6 0 1.994374 0.611234 0.420444 3 6 0 2.706456 -0.676720 0.005330 4 8 0 3.825374 -0.955988 0.376277 5 8 0 1.988363 -1.479717 -0.817016 6 6 0 0.579975 0.805726 -0.145222 7 6 0 -0.463613 -0.135074 0.458709 8 34 0 -2.245699 0.301365 -0.278364 9 6 0 -3.274665 -1.040429 0.726112 10 1 0 3.805780 1.543503 0.324680 11 1 0 2.538221 2.581495 0.353902 12 1 0 1.927301 0.550116 1.523395 13 1 0 2.558694 -2.243519 -1.017673 14 1 0 0.281741 1.842152 0.062541 15 1 0 0.609360 0.697865 -1.233816 16 1 0 -0.516697 -0.019812 1.545905 17 1 0 -0.246031 -1.175286 0.211319 18 1 0 -2.933361 -2.046170 0.473761 19 1 0 -3.186382 -0.860081 1.799252 20 1 0 -4.317605 -0.924951 0.423809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6015509 0.4230328 0.3867881 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 704.2855803003 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) = -2801.73426278 A.U. after 12 cycles Convg = 0.5643D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003202428 RMS 0.000501333 Step number 8 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= 1.56D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00107 0.00230 0.00231 0.00238 0.00469 Eigenvalues --- 0.00770 0.02940 0.03757 0.03990 0.04469 Eigenvalues --- 0.04631 0.04770 0.04991 0.05302 0.05482 Eigenvalues --- 0.07191 0.08480 0.09742 0.10241 0.11187 Eigenvalues --- 0.12491 0.13618 0.14918 0.15066 0.15812 Eigenvalues --- 0.16000 0.16000 0.16009 0.16044 0.17092 Eigenvalues --- 0.18443 0.19989 0.22106 0.23071 0.24761 Eigenvalues --- 0.25085 0.27358 0.27737 0.31608 0.34202 Eigenvalues --- 0.34338 0.34413 0.34612 0.34751 0.34762 Eigenvalues --- 0.34820 0.35004 0.35515 0.37671 0.43891 Eigenvalues --- 0.43971 0.62139 1.01988 1.299391000.00000 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: 1.29205 0.31792 -0.14771 -0.26757 -0.15724 DIIS coeff's: 0.00740 -0.05333 0.00846 Cosine: 0.846 > 0.490 Length: 0.868 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.04010226 RMS(Int)= 0.00164115 Iteration 2 RMS(Cart)= 0.00220517 RMS(Int)= 0.00002355 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00002332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002332 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77657 0.00078 -0.00502 -0.00095 -0.00598 2.77060 R2 1.92553 0.00003 -0.00032 -0.00022 -0.00054 1.92499 R3 1.92487 -0.00002 -0.00030 -0.00039 -0.00069 1.92418 R4 2.88962 0.00069 -0.00150 -0.00190 -0.00340 2.88622 R5 2.90203 0.00035 0.00175 0.00115 0.00290 2.90492 R6 2.09132 0.00023 0.00065 0.00149 0.00214 2.09346 R7 2.28928 0.00011 -0.00193 0.00006 -0.00188 2.28740 R8 2.56106 -0.00320 0.00919 0.00165 0.01083 2.57189 R9 1.84084 0.00223 -0.00509 -0.00127 -0.00636 1.83448 R10 2.89005 0.00012 0.00088 -0.00011 0.00077 2.89083 R11 2.07551 0.00004 -0.00032 -0.00007 -0.00040 2.07511 R12 2.06796 0.00006 -0.00002 0.00009 0.00006 2.06803 R13 3.73649 0.00003 0.00050 -0.00004 0.00046 3.73695 R14 2.06845 0.00013 -0.00036 0.00014 -0.00022 2.06823 R15 2.06195 -0.00021 -0.00072 -0.00030 -0.00102 2.06094 R16 3.71664 0.00000 0.00029 -0.00018 0.00011 3.71675 R17 2.06291 0.00003 -0.00012 0.00008 -0.00004 2.06287 R18 2.06314 0.00003 -0.00013 0.00010 -0.00003 2.06310 R19 2.06357 0.00001 -0.00002 0.00001 -0.00001 2.06355 A1 1.89802 -0.00007 0.00176 0.00052 0.00226 1.90027 A2 1.90638 -0.00005 0.00233 0.00092 0.00322 1.90960 A3 1.86865 0.00003 0.00183 0.00179 0.00358 1.87223 A4 1.83724 -0.00058 0.00341 0.00192 0.00533 1.84257 A5 1.91551 -0.00014 0.00050 -0.00004 0.00037 1.91588 A6 1.96947 0.00023 -0.00075 -0.00067 -0.00148 1.96799 A7 2.02148 0.00094 -0.00018 0.00225 0.00205 2.02353 A8 1.82582 -0.00018 -0.00055 -0.00065 -0.00116 1.82466 A9 1.89471 -0.00024 -0.00219 -0.00271 -0.00499 1.88972 A10 2.14261 0.00013 0.00157 0.00015 0.00165 2.14426 A11 2.00098 0.00082 -0.00067 0.00068 -0.00006 2.00092 A12 2.13958 -0.00095 -0.00075 -0.00078 -0.00160 2.13798 A13 1.85391 -0.00080 0.00464 -0.00123 0.00341 1.85731 A14 1.98790 0.00058 0.00217 0.00139 0.00356 1.99146 A15 1.87541 -0.00023 -0.00088 -0.00094 -0.00181 1.87360 A16 1.90626 -0.00013 -0.00084 0.00103 0.00018 1.90643 A17 1.89706 -0.00027 -0.00085 -0.00094 -0.00179 1.89528 A18 1.92892 -0.00002 -0.00007 0.00025 0.00017 1.92909 A19 1.86343 0.00003 0.00037 -0.00101 -0.00065 1.86278 A20 1.90924 -0.00004 -0.00023 -0.00064 -0.00087 1.90838 A21 1.93965 -0.00005 0.00014 -0.00098 -0.00085 1.93880 A22 1.93997 0.00020 -0.00071 0.00082 0.00011 1.94008 A23 1.87896 -0.00003 -0.00007 0.00007 0.00001 1.87896 A24 1.88140 -0.00003 -0.00033 0.00075 0.00042 1.88182 A25 1.91267 -0.00005 0.00120 0.00001 0.00121 1.91389 A26 1.70173 0.00007 0.00008 -0.00045 -0.00037 1.70136 A27 1.92508 -0.00007 0.00057 -0.00019 0.00038 1.92546 A28 1.92518 -0.00004 0.00026 -0.00013 0.00012 1.92530 A29 1.86100 0.00006 -0.00022 0.00059 0.00037 1.86136 A30 1.93278 0.00005 -0.00038 -0.00025 -0.00063 1.93215 A31 1.90926 -0.00000 -0.00006 -0.00003 -0.00009 1.90917 A32 1.90909 -0.00000 -0.00016 0.00005 -0.00012 1.90897 D1 -0.92878 0.00044 0.01307 0.02459 0.03770 -0.89108 D2 -3.11552 -0.00025 0.01088 0.02066 0.03158 -3.08394 D3 1.05213 -0.00000 0.01412 0.02461 0.03869 1.09082 D4 -2.96255 0.00047 0.00868 0.02165 0.03034 -2.93221 D5 1.13390 -0.00022 0.00649 0.01773 0.02423 1.15812 D6 -0.98164 0.00003 0.00972 0.02167 0.03133 -0.95031 D7 1.02034 -0.00037 -0.04701 -0.05895 -0.10597 0.91437 D8 -2.11596 -0.00005 -0.05126 -0.06762 -0.11888 -2.23484 D9 3.13941 -0.00040 -0.04408 -0.05621 -0.10028 3.03913 D10 0.00311 -0.00007 -0.04833 -0.06487 -0.11319 -0.11008 D11 -1.05910 -0.00029 -0.04740 -0.05876 -0.10617 -1.16527 D12 2.08778 0.00004 -0.05166 -0.06742 -0.11908 1.96870 D13 -2.96956 0.00022 0.00846 0.02440 0.03285 -2.93670 D14 -0.86730 0.00008 0.00813 0.02344 0.03156 -0.83574 D15 1.14784 -0.00008 0.00765 0.02228 0.02992 1.17776 D16 1.23700 0.00045 0.00381 0.02040 0.02421 1.26122 D17 -2.94392 0.00031 0.00348 0.01944 0.02292 -2.92100 D18 -0.92878 0.00015 0.00300 0.01828 0.02128 -0.90751 D19 -0.80963 0.00026 0.00622 0.02176 0.02800 -0.78164 D20 1.29263 0.00012 0.00589 0.02080 0.02670 1.31933 D21 -2.97542 -0.00004 0.00541 0.01964 0.02506 -2.95036 D22 3.11927 -0.00005 0.00236 0.00990 0.01226 3.13153 D23 -0.01704 0.00027 -0.00186 0.00125 -0.00061 -0.01765 D24 3.08185 -0.00019 0.00405 0.00080 0.00485 3.08670 D25 1.00949 -0.00010 0.00420 0.00172 0.00591 1.01541 D26 -1.12576 -0.00014 0.00306 0.00182 0.00488 -1.12088 D27 0.99178 -0.00008 0.00436 0.00175 0.00612 0.99790 D28 -1.08057 0.00002 0.00450 0.00267 0.00718 -1.07339 D29 3.06736 -0.00003 0.00337 0.00278 0.00615 3.07351 D30 -1.04781 0.00005 0.00447 0.00339 0.00786 -1.03994 D31 -3.12017 0.00015 0.00462 0.00431 0.00893 -3.11124 D32 1.02777 0.00011 0.00348 0.00441 0.00789 1.03566 D33 -3.12223 0.00010 -0.00110 -0.00243 -0.00353 -3.12576 D34 -1.01257 -0.00000 -0.00111 -0.00395 -0.00506 -1.01763 D35 1.04943 -0.00009 0.00009 -0.00350 -0.00341 1.04602 D36 -1.07268 0.00000 0.00187 0.00103 0.00290 -1.06977 D37 1.06791 -0.00001 0.00195 0.00050 0.00245 1.07036 D38 3.13913 0.00000 0.00177 0.00083 0.00259 -3.14146 Item Value Threshold Converged? Maximum Force 0.003202 0.002500 NO RMS Force 0.000501 0.001667 YES Maximum Displacement 0.244239 0.010000 NO RMS Displacement 0.040123 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466136 0.000000 3 C 2.384215 1.527321 0.000000 4 O 2.814216 2.409132 1.210441 0.000000 5 O 3.445356 2.432803 1.360986 2.255569 0.000000 6 C 2.457113 1.537220 2.598025 3.728342 2.774790 7 C 3.832813 2.573680 3.267512 4.412866 3.049882 8 Se 5.301907 4.311508 5.067135 6.261105 4.611741 9 C 6.764609 5.535122 6.057566 7.171179 5.464818 10 H 1.018663 2.038054 2.485174 2.440802 3.740685 11 H 1.018233 2.044188 3.279522 3.726288 4.309633 12 H 2.152529 1.107809 2.099954 2.717751 3.056040 13 H 4.121638 3.246903 1.881873 2.287480 0.970766 14 H 2.575876 2.139065 3.494166 4.516534 3.847561 15 H 2.758386 2.160747 2.790973 3.930051 2.647405 16 H 4.101958 2.830115 3.661401 4.666186 3.706592 17 H 4.250778 2.875853 3.024993 4.136116 2.440280 18 H 6.922523 5.600639 5.843897 6.911512 5.074012 19 H 6.818466 5.568117 6.192611 7.236529 5.789908 20 H 7.658981 6.500903 7.060094 8.198017 6.417193 6 7 8 9 10 6 C 0.000000 7 C 1.529760 0.000000 8 Se 2.873077 1.977508 0.000000 9 C 4.361656 2.965076 1.966819 0.000000 10 H 3.341903 4.591473 6.206259 7.549847 0.000000 11 H 2.702626 4.046558 5.342136 6.853206 1.640234 12 H 2.158280 2.695877 4.548834 5.490542 2.451656 13 H 3.740882 3.956872 5.476586 6.180849 4.232504 14 H 1.098100 2.148745 2.980722 4.626426 3.541196 15 H 1.094353 2.170694 3.031959 4.681177 3.657719 16 H 2.177762 1.094458 2.534027 3.055396 4.758151 17 H 2.175767 1.090601 2.533764 3.072977 4.884324 18 H 4.565160 3.121152 2.559534 1.091622 7.637606 19 H 4.556318 3.121390 2.559498 1.091747 7.544696 20 H 5.225453 3.934260 2.508274 1.091986 8.492210 11 12 13 14 15 11 H 0.000000 12 H 2.410756 0.000000 13 H 5.054556 3.794852 0.000000 14 H 2.395967 2.559197 4.804965 0.000000 15 H 3.165584 3.057558 3.554188 1.759339 0.000000 16 H 4.162060 2.504540 4.562856 2.506195 3.083628 17 H 4.679739 3.049052 3.223389 3.065742 2.518874 18 H 7.162454 5.594143 5.662945 5.060948 4.791448 19 H 6.819453 5.309555 6.520386 4.728748 5.101080 20 H 7.698441 6.505184 7.123825 5.381703 5.440921 16 17 18 19 20 16 H 0.000000 17 H 1.786144 0.000000 18 H 3.332549 2.833620 0.000000 19 H 2.814270 3.355488 1.796173 0.000000 20 H 4.067862 4.082679 1.781986 1.781963 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 7 0 2.859524 1.706547 -0.025043 2 6 0 1.996702 0.606472 0.416466 3 6 0 2.718547 -0.673368 -0.000257 4 8 0 3.871947 -0.900491 0.288272 5 8 0 1.958377 -1.546270 -0.716124 6 6 0 0.581056 0.795584 -0.152065 7 6 0 -0.469238 -0.128681 0.466629 8 34 0 -2.245754 0.300519 -0.288563 9 6 0 -3.284396 -1.020527 0.733413 10 1 0 3.805794 1.539289 0.313001 11 1 0 2.538462 2.577431 0.393619 12 1 0 1.921591 0.536959 1.519538 13 1 0 2.530660 -2.302575 -0.923203 14 1 0 0.287722 1.836360 0.039158 15 1 0 0.609487 0.670919 -1.238922 16 1 0 -0.526846 0.010735 1.550642 17 1 0 -0.254846 -1.174158 0.242072 18 1 0 -2.943012 -2.031495 0.503112 19 1 0 -3.203694 -0.820294 1.803603 20 1 0 -4.324981 -0.909454 0.421519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6268418 0.4222445 0.3849884 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 704.1264747477 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) = -2801.73435501 A.U. after 12 cycles Convg = 0.7602D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007169955 RMS 0.001027468 Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 2.96D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00045 0.00230 0.00231 0.00237 0.00501 Eigenvalues --- 0.00782 0.02839 0.03663 0.03986 0.04428 Eigenvalues --- 0.04601 0.04773 0.04998 0.05328 0.05488 Eigenvalues --- 0.07159 0.08522 0.09741 0.10237 0.11197 Eigenvalues --- 0.12547 0.13637 0.14921 0.15066 0.15825 Eigenvalues --- 0.16000 0.16001 0.16008 0.16040 0.17141 Eigenvalues --- 0.18559 0.19753 0.22102 0.23138 0.24757 Eigenvalues --- 0.25086 0.27392 0.27747 0.31404 0.34260 Eigenvalues --- 0.34336 0.34412 0.34615 0.34751 0.34762 Eigenvalues --- 0.34821 0.35008 0.35615 0.37367 0.43889 Eigenvalues --- 0.43975 0.62458 1.02832 1.966241000.00000 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: -0.155 < 0.560 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.11489 1.87360 -0.12685 -0.88462 0.17321 DIIS coeff's: -0.15023 Cosine: 0.684 > 0.620 Length: 0.581 GDIIS step was calculated using 6 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02546359 RMS(Int)= 0.00063329 Iteration 2 RMS(Cart)= 0.00086009 RMS(Int)= 0.00001427 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77060 0.00167 -0.00157 -0.00182 -0.00339 2.76720 R2 1.92499 0.00003 0.00002 -0.00035 -0.00032 1.92467 R3 1.92418 -0.00000 0.00014 -0.00063 -0.00049 1.92369 R4 2.88622 0.00132 -0.00042 -0.00166 -0.00209 2.88413 R5 2.90492 0.00031 -0.00112 0.00331 0.00219 2.90711 R6 2.09346 0.00025 -0.00028 0.00184 0.00156 2.09501 R7 2.28740 0.00091 -0.00064 -0.00057 -0.00121 2.28619 R8 2.57189 -0.00717 0.00263 0.00367 0.00631 2.57820 R9 1.83448 0.00521 -0.00189 -0.00196 -0.00385 1.83063 R10 2.89083 0.00003 -0.00010 0.00064 0.00055 2.89137 R11 2.07511 0.00005 0.00001 -0.00021 -0.00019 2.07491 R12 2.06803 0.00014 -0.00008 0.00010 0.00002 2.06804 R13 3.73695 -0.00001 0.00032 -0.00006 0.00026 3.73721 R14 2.06823 0.00022 -0.00003 -0.00007 -0.00010 2.06812 R15 2.06094 -0.00014 -0.00035 -0.00033 -0.00068 2.06026 R16 3.71675 -0.00002 -0.00014 0.00023 0.00009 3.71684 R17 2.06287 0.00005 -0.00004 0.00004 -0.00000 2.06286 R18 2.06310 0.00006 -0.00003 0.00003 0.00000 2.06311 R19 2.06355 0.00001 -0.00000 0.00000 -0.00000 2.06355 A1 1.90027 -0.00016 0.00051 0.00085 0.00134 1.90161 A2 1.90960 -0.00019 0.00113 0.00068 0.00178 1.91139 A3 1.87223 0.00009 -0.00025 0.00254 0.00225 1.87448 A4 1.84257 -0.00066 0.00168 0.00064 0.00230 1.84487 A5 1.91588 -0.00029 -0.00004 0.00049 0.00038 1.91627 A6 1.96799 0.00042 -0.00186 0.00095 -0.00094 1.96705 A7 2.02353 0.00107 -0.00060 0.00323 0.00261 2.02613 A8 1.82466 -0.00031 0.00232 -0.00343 -0.00110 1.82356 A9 1.88972 -0.00018 -0.00134 -0.00187 -0.00323 1.88649 A10 2.14426 0.00055 -0.00056 0.00135 0.00076 2.14502 A11 2.00092 0.00056 -0.00013 0.00107 0.00090 2.00182 A12 2.13798 -0.00111 0.00080 -0.00248 -0.00172 2.13626 A13 1.85731 -0.00166 0.00309 -0.00194 0.00115 1.85846 A14 1.99146 0.00070 -0.00031 0.00275 0.00243 1.99389 A15 1.87360 -0.00035 0.00060 -0.00206 -0.00145 1.87215 A16 1.90643 -0.00012 -0.00153 0.00225 0.00070 1.90713 A17 1.89528 -0.00025 -0.00072 -0.00080 -0.00151 1.89376 A18 1.92909 -0.00004 0.00088 -0.00057 0.00031 1.92940 A19 1.86278 0.00001 0.00121 -0.00197 -0.00076 1.86202 A20 1.90838 -0.00011 -0.00003 -0.00050 -0.00053 1.90785 A21 1.93880 -0.00005 0.00069 -0.00150 -0.00081 1.93799 A22 1.94008 0.00037 -0.00159 0.00200 0.00041 1.94049 A23 1.87896 -0.00003 0.00014 -0.00028 -0.00014 1.87882 A24 1.88182 -0.00006 0.00022 0.00013 0.00034 1.88215 A25 1.91389 -0.00012 0.00063 0.00012 0.00074 1.91463 A26 1.70136 0.00012 -0.00030 0.00009 -0.00021 1.70115 A27 1.92546 -0.00013 0.00039 -0.00029 0.00011 1.92556 A28 1.92530 -0.00005 -0.00006 0.00011 0.00005 1.92535 A29 1.86136 0.00003 -0.00021 0.00063 0.00042 1.86178 A30 1.93215 0.00011 -0.00017 -0.00023 -0.00039 1.93176 A31 1.90917 0.00002 -0.00002 -0.00005 -0.00007 1.90910 A32 1.90897 0.00002 0.00007 -0.00015 -0.00008 1.90889 D1 -0.89108 0.00049 -0.00769 0.03208 0.02442 -0.86666 D2 -3.08394 -0.00022 -0.00792 0.02743 0.01952 -3.06442 D3 1.09082 -0.00006 -0.00484 0.02883 0.02399 1.11481 D4 -2.93221 0.00057 -0.00823 0.02816 0.01994 -2.91227 D5 1.15812 -0.00014 -0.00846 0.02351 0.01504 1.17316 D6 -0.95031 0.00002 -0.00538 0.02492 0.01951 -0.93080 D7 0.91437 -0.00027 0.00843 -0.07619 -0.06776 0.84661 D8 -2.23484 0.00004 0.01105 -0.08507 -0.07404 -2.30888 D9 3.03913 -0.00046 0.00914 -0.07306 -0.06390 2.97523 D10 -0.11008 -0.00015 0.01175 -0.08194 -0.07018 -0.18026 D11 -1.16527 -0.00030 0.00873 -0.07596 -0.06722 -1.23249 D12 1.96870 0.00001 0.01135 -0.08484 -0.07350 1.89520 D13 -2.93670 0.00019 -0.00325 0.02635 0.02310 -2.91361 D14 -0.83574 0.00007 -0.00392 0.02561 0.02169 -0.81405 D15 1.17776 -0.00017 -0.00297 0.02335 0.02037 1.19813 D16 1.26122 0.00054 -0.00493 0.02292 0.01799 1.27921 D17 -2.92100 0.00041 -0.00560 0.02218 0.01658 -2.90442 D18 -0.90751 0.00018 -0.00465 0.01992 0.01527 -0.89224 D19 -0.78164 0.00041 -0.00654 0.02662 0.02008 -0.76155 D20 1.31933 0.00028 -0.00721 0.02588 0.01867 1.33800 D21 -2.95036 0.00004 -0.00627 0.02362 0.01736 -2.93300 D22 3.13153 0.00003 -0.00334 0.01053 0.00717 3.13870 D23 -0.01765 0.00034 -0.00078 0.00170 0.00093 -0.01672 D24 3.08670 -0.00028 0.00334 -0.00268 0.00065 3.08736 D25 1.01541 -0.00014 0.00277 -0.00111 0.00165 1.01706 D26 -1.12088 -0.00021 0.00260 -0.00161 0.00099 -1.11989 D27 0.99790 -0.00011 0.00326 -0.00126 0.00201 0.99991 D28 -1.07339 0.00003 0.00269 0.00031 0.00301 -1.07039 D29 3.07351 -0.00004 0.00253 -0.00019 0.00234 3.07585 D30 -1.03994 0.00005 0.00173 0.00191 0.00364 -1.03630 D31 -3.11124 0.00019 0.00116 0.00348 0.00464 -3.10660 D32 1.03566 0.00012 0.00099 0.00298 0.00398 1.03964 D33 -3.12576 0.00018 -0.00781 0.00610 -0.00171 -3.12747 D34 -1.01763 0.00004 -0.00691 0.00384 -0.00307 -1.02070 D35 1.04602 -0.00016 -0.00599 0.00389 -0.00209 1.04393 D36 -1.06977 -0.00002 0.00015 0.00070 0.00085 -1.06892 D37 1.07036 -0.00000 0.00016 0.00030 0.00046 1.07082 D38 -3.14146 0.00001 0.00009 0.00055 0.00063 -3.14083 Item Value Threshold Converged? Maximum Force 0.007170 0.002500 NO RMS Force 0.001027 0.001667 YES Maximum Displacement 0.158240 0.010000 NO RMS Displacement 0.025538 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464340 0.000000 3 C 2.383987 1.526216 0.000000 4 O 2.788623 2.408074 1.209798 0.000000 5 O 3.476787 2.435293 1.364324 2.256934 0.000000 6 C 2.456950 1.538377 2.600190 3.726620 2.786373 7 C 3.831261 2.576920 3.283094 4.441663 3.047258 8 Se 5.299143 4.313637 5.077980 6.277948 4.618767 9 C 6.761599 5.538430 6.076112 7.211364 5.457952 10 H 1.018492 2.037275 2.475977 2.403990 3.756595 11 H 1.017974 2.043638 3.277524 3.702191 4.336061 12 H 2.150935 1.108633 2.098735 2.741318 3.028244 13 H 4.146674 3.247411 1.884083 2.289316 0.968730 14 H 2.566016 2.138906 3.492956 4.508258 3.859957 15 H 2.768967 2.162284 2.788746 3.911244 2.677322 16 H 4.093255 2.833708 3.681341 4.710716 3.694922 17 H 4.255542 2.879140 3.045262 4.174267 2.431672 18 H 6.922511 5.603218 5.863482 6.955725 5.063163 19 H 6.812589 5.572608 6.214234 7.286755 5.777604 20 H 7.655992 6.504149 7.077086 8.233787 6.413647 6 7 8 9 10 6 C 0.000000 7 C 1.530049 0.000000 8 Se 2.872887 1.977645 0.000000 9 C 4.361584 2.964943 1.966865 0.000000 10 H 3.341828 4.592910 6.205542 7.550919 0.000000 11 H 2.710614 4.043338 5.343627 6.847223 1.641246 12 H 2.157474 2.689392 4.545859 5.484784 2.459308 13 H 3.748479 3.960604 5.486205 6.183636 4.242528 14 H 1.097998 2.147800 2.980109 4.625843 3.537089 15 H 1.094361 2.171177 3.029899 4.679608 3.660554 16 H 2.177395 1.094404 2.534003 3.056828 4.758008 17 H 2.176043 1.090243 2.533924 3.071804 4.888680 18 H 4.564356 3.120563 2.559659 1.091620 7.639630 19 H 4.557016 3.121494 2.559581 1.091750 7.546086 20 H 5.225605 3.934364 2.508659 1.091985 8.492896 11 12 13 14 15 11 H 0.000000 12 H 2.403670 0.000000 13 H 5.074604 3.771963 0.000000 14 H 2.398298 2.564668 4.812567 0.000000 15 H 3.189920 3.056524 3.572728 1.758764 0.000000 16 H 4.144578 2.499912 4.561500 2.503260 3.083502 17 H 4.680610 3.036505 3.226510 3.064987 2.520987 18 H 7.158455 5.584367 5.663974 5.059737 4.789829 19 H 6.806576 5.305768 6.519558 4.728596 5.100379 20 H 7.694451 6.500629 7.128461 5.381691 5.439106 16 17 18 19 20 16 H 0.000000 17 H 1.786274 0.000000 18 H 3.334041 2.832042 0.000000 19 H 2.815988 3.354087 1.795930 0.000000 20 H 4.069255 4.081746 1.781939 1.781912 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 7 0 -2.852455 -1.711019 -0.011638 2 6 0 -1.996590 -0.602130 0.415154 3 6 0 -2.728689 0.669741 -0.004024 4 8 0 -3.899588 0.862044 0.231825 5 8 0 -1.953797 1.585698 -0.653596 6 6 0 -0.580417 -0.787194 -0.156519 7 6 0 0.474379 0.127137 0.469944 8 34 0 2.247400 -0.299629 -0.295135 9 6 0 3.292610 1.008909 0.736282 10 1 0 -3.802857 -1.538681 0.311414 11 1 0 -2.534236 -2.573752 0.425053 12 1 0 -1.915126 -0.524442 1.518057 13 1 0 -2.531387 2.334336 -0.864234 14 1 0 -0.289473 -1.830286 0.024891 15 1 0 -0.608858 -0.653197 -1.242273 16 1 0 0.534338 -0.025906 1.551935 17 1 0 0.262810 1.175490 0.258220 18 1 0 2.952631 2.022901 0.517490 19 1 0 3.215095 0.798364 1.804729 20 1 0 4.331967 0.898970 0.419924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6408107 0.4211365 0.3834827 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 703.8095508618 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) = -2801.73440207 A.U. after 15 cycles Convg = 0.8810D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009381189 RMS 0.001327509 Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.81D-01 RLast= 1.87D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00036 0.00230 0.00231 0.00237 0.00501 Eigenvalues --- 0.00781 0.02822 0.03655 0.03982 0.04401 Eigenvalues --- 0.04567 0.04770 0.05000 0.05387 0.05513 Eigenvalues --- 0.07204 0.08556 0.09740 0.10233 0.11194 Eigenvalues --- 0.12575 0.13634 0.14920 0.15065 0.15824 Eigenvalues --- 0.15999 0.16001 0.16004 0.16040 0.17238 Eigenvalues --- 0.18725 0.20113 0.22108 0.23143 0.24999 Eigenvalues --- 0.25898 0.27427 0.27751 0.32292 0.34334 Eigenvalues --- 0.34358 0.34415 0.34616 0.34751 0.34762 Eigenvalues --- 0.34822 0.34976 0.36569 0.37408 0.43893 Eigenvalues --- 0.43977 0.62447 1.02886 2.414491000.00000 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: 2.22357 -2.49978 2.04112 -0.76491 Cosine: 0.961 > 0.710 Length: 0.873 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02659427 RMS(Int)= 0.00067662 Iteration 2 RMS(Cart)= 0.00092158 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76720 0.00216 0.00050 -0.00197 -0.00148 2.76572 R2 1.92467 0.00002 0.00003 -0.00039 -0.00036 1.92431 R3 1.92369 0.00004 -0.00005 -0.00026 -0.00031 1.92338 R4 2.88413 0.00152 -0.00010 -0.00152 -0.00162 2.88251 R5 2.90711 0.00005 -0.00024 0.00181 0.00158 2.90869 R6 2.09501 0.00017 0.00011 0.00128 0.00139 2.09640 R7 2.28619 0.00159 -0.00003 -0.00037 -0.00040 2.28578 R8 2.57820 -0.00938 -0.00080 0.00372 0.00292 2.58112 R9 1.83063 0.00704 -0.00002 -0.00114 -0.00115 1.82948 R10 2.89137 -0.00010 -0.00018 0.00052 0.00034 2.89171 R11 2.07491 0.00003 0.00012 -0.00036 -0.00025 2.07467 R12 2.06804 0.00022 -0.00002 0.00032 0.00029 2.06834 R13 3.73721 -0.00004 -0.00016 0.00041 0.00025 3.73746 R14 2.06812 0.00026 0.00007 0.00001 0.00007 2.06820 R15 2.06026 0.00002 0.00004 -0.00044 -0.00040 2.05986 R16 3.71684 -0.00005 -0.00013 0.00017 0.00005 3.71688 R17 2.06286 0.00006 0.00005 -0.00004 0.00001 2.06287 R18 2.06311 0.00006 0.00005 -0.00002 0.00003 2.06313 R19 2.06355 0.00001 0.00001 -0.00003 -0.00002 2.06354 A1 1.90161 -0.00019 -0.00009 0.00129 0.00120 1.90281 A2 1.91139 -0.00023 -0.00064 0.00248 0.00184 1.91323 A3 1.87448 0.00012 -0.00012 0.00253 0.00242 1.87690 A4 1.84487 -0.00025 -0.00155 0.00638 0.00484 1.84970 A5 1.91627 -0.00038 0.00006 -0.00032 -0.00024 1.91602 A6 1.96705 0.00045 0.00029 0.00072 0.00101 1.96806 A7 2.02613 0.00055 0.00105 -0.00205 -0.00100 2.02514 A8 1.82356 -0.00034 0.00018 -0.00200 -0.00183 1.82174 A9 1.88649 0.00002 -0.00003 -0.00264 -0.00268 1.88381 A10 2.14502 0.00111 -0.00040 0.00420 0.00376 2.14877 A11 2.00182 -0.00025 0.00073 -0.00249 -0.00181 2.00001 A12 2.13626 -0.00087 -0.00025 -0.00172 -0.00201 2.13425 A13 1.85846 -0.00206 -0.00162 0.00058 -0.00104 1.85743 A14 1.99389 0.00053 -0.00051 0.00293 0.00242 1.99632 A15 1.87215 -0.00037 0.00004 -0.00204 -0.00200 1.87015 A16 1.90713 -0.00006 0.00035 0.00012 0.00047 1.90760 A17 1.89376 -0.00008 -0.00023 0.00016 -0.00007 1.89370 A18 1.92940 -0.00005 0.00031 -0.00029 0.00002 1.92941 A19 1.86202 -0.00002 0.00005 -0.00121 -0.00116 1.86086 A20 1.90785 -0.00014 -0.00000 -0.00038 -0.00038 1.90746 A21 1.93799 -0.00002 -0.00010 -0.00073 -0.00083 1.93716 A22 1.94049 0.00041 -0.00007 0.00103 0.00096 1.94145 A23 1.87882 -0.00002 -0.00003 -0.00022 -0.00025 1.87857 A24 1.88215 -0.00006 0.00011 0.00050 0.00061 1.88276 A25 1.91463 -0.00017 0.00010 -0.00021 -0.00011 1.91452 A26 1.70115 0.00013 -0.00011 -0.00003 -0.00013 1.70102 A27 1.92556 -0.00015 -0.00018 0.00014 -0.00004 1.92552 A28 1.92535 -0.00006 -0.00002 -0.00009 -0.00011 1.92524 A29 1.86178 -0.00002 0.00014 0.00022 0.00037 1.86215 A30 1.93176 0.00014 0.00002 -0.00013 -0.00011 1.93165 A31 1.90910 0.00004 0.00002 -0.00005 -0.00004 1.90906 A32 1.90889 0.00003 0.00003 -0.00008 -0.00004 1.90885 D1 -0.86666 0.00029 -0.00383 0.02990 0.02606 -0.84060 D2 -3.06442 0.00001 -0.00418 0.02847 0.02429 -3.04013 D3 1.11481 -0.00004 -0.00438 0.03157 0.02719 1.14200 D4 -2.91227 0.00038 -0.00329 0.02470 0.02140 -2.89086 D5 1.17316 0.00010 -0.00364 0.02327 0.01963 1.19279 D6 -0.93080 0.00005 -0.00384 0.02637 0.02253 -0.90827 D7 0.84661 -0.00009 0.01213 -0.08286 -0.07073 0.77589 D8 -2.30888 0.00007 0.00873 -0.08382 -0.07509 -2.38397 D9 2.97523 -0.00042 0.01175 -0.07978 -0.06803 2.90720 D10 -0.18026 -0.00025 0.00835 -0.08074 -0.07239 -0.25266 D11 -1.23249 -0.00033 0.01243 -0.08564 -0.07320 -1.30570 D12 1.89520 -0.00016 0.00903 -0.08659 -0.07757 1.81763 D13 -2.91361 0.00012 -0.00590 0.03011 0.02421 -2.88940 D14 -0.81405 0.00009 -0.00648 0.03070 0.02423 -0.78983 D15 1.19813 -0.00016 -0.00622 0.02825 0.02204 1.22016 D16 1.27921 0.00036 -0.00466 0.02340 0.01874 1.29795 D17 -2.90442 0.00033 -0.00525 0.02400 0.01876 -2.88566 D18 -0.89224 0.00008 -0.00499 0.02155 0.01657 -0.87567 D19 -0.76155 0.00044 -0.00551 0.02909 0.02358 -0.73798 D20 1.33800 0.00041 -0.00609 0.02969 0.02359 1.36159 D21 -2.93300 0.00016 -0.00584 0.02724 0.02140 -2.91160 D22 3.13870 0.00013 0.00139 0.00651 0.00789 -3.13660 D23 -0.01672 0.00031 -0.00199 0.00561 0.00362 -0.01310 D24 3.08736 -0.00027 -0.00270 -0.00107 -0.00377 3.08359 D25 1.01706 -0.00014 -0.00259 -0.00012 -0.00272 1.01435 D26 -1.11989 -0.00019 -0.00261 -0.00006 -0.00267 -1.12256 D27 0.99991 -0.00010 -0.00226 -0.00047 -0.00273 0.99718 D28 -1.07039 0.00004 -0.00216 0.00048 -0.00168 -1.07207 D29 3.07585 -0.00001 -0.00217 0.00054 -0.00164 3.07421 D30 -1.03630 0.00001 -0.00236 0.00106 -0.00130 -1.03760 D31 -3.10660 0.00014 -0.00225 0.00201 -0.00025 -3.10684 D32 1.03964 0.00009 -0.00227 0.00207 -0.00020 1.03943 D33 -3.12747 0.00019 0.00052 -0.00175 -0.00124 -3.12871 D34 -1.02070 0.00007 0.00037 -0.00298 -0.00261 -1.02331 D35 1.04393 -0.00018 0.00053 -0.00307 -0.00254 1.04139 D36 -1.06892 -0.00003 -0.00144 0.00190 0.00046 -1.06846 D37 1.07082 0.00001 -0.00155 0.00177 0.00021 1.07103 D38 -3.14083 0.00001 -0.00144 0.00175 0.00031 -3.14051 Item Value Threshold Converged? Maximum Force 0.009381 0.002500 NO RMS Force 0.001328 0.001667 YES Maximum Displacement 0.156374 0.010000 NO RMS Displacement 0.026659 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463558 0.000000 3 C 2.387037 1.525361 0.000000 4 O 2.770311 2.409532 1.209585 0.000000 5 O 3.506372 2.434421 1.365868 2.256884 0.000000 6 C 2.456800 1.539213 2.599367 3.722149 2.792482 7 C 3.829529 2.579791 3.295303 4.466784 3.039214 8 Se 5.295430 4.315331 5.086635 6.290872 4.624067 9 C 6.757833 5.541300 6.092238 7.247328 5.449275 10 H 1.018301 2.037276 2.470211 2.376658 3.770921 11 H 1.017811 2.044092 3.277976 3.685550 4.359051 12 H 2.151518 1.109366 2.097094 2.769568 2.993801 13 H 4.171695 3.245738 1.884290 2.287593 0.968119 14 H 2.554304 2.138032 3.489153 4.498389 3.866535 15 H 2.779977 2.163480 2.781868 3.885874 2.701332 16 H 4.083093 2.835128 3.696255 4.751028 3.675209 17 H 4.262220 2.884269 3.063810 4.209283 2.419802 18 H 6.923124 5.606613 5.881723 6.996299 5.052081 19 H 6.804723 5.575294 6.231955 7.332093 5.760926 20 H 7.651951 6.506886 7.091976 8.265308 6.409330 6 7 8 9 10 6 C 0.000000 7 C 1.530228 0.000000 8 Se 2.872758 1.977779 0.000000 9 C 4.361534 2.964888 1.966889 0.000000 10 H 3.341333 4.594609 6.204099 7.551993 0.000000 11 H 2.720888 4.040999 5.345000 6.840635 1.642417 12 H 2.156728 2.681883 4.541099 5.476864 2.470531 13 H 3.751359 3.958931 5.493821 6.183841 4.252510 14 H 1.097868 2.147810 2.978260 4.625263 3.531588 15 H 1.094516 2.171462 3.030419 4.679425 3.661870 16 H 2.176987 1.094442 2.533947 3.058021 4.757347 17 H 2.176726 1.090031 2.534396 3.070748 4.895383 18 H 4.563736 3.120163 2.559651 1.091624 7.643129 19 H 4.557336 3.121417 2.559523 1.091764 7.546493 20 H 5.225748 3.934500 2.508975 1.091977 8.493199 11 12 13 14 15 11 H 0.000000 12 H 2.398369 0.000000 13 H 5.093190 3.743969 0.000000 14 H 2.402400 2.571921 4.815342 0.000000 15 H 3.217785 3.055041 3.585345 1.758022 0.000000 16 H 4.126585 2.492386 4.552320 2.503246 3.083400 17 H 4.683818 3.024641 3.225196 3.065211 2.521880 18 H 7.155036 5.573714 5.663480 5.058645 4.788685 19 H 6.791804 5.298537 6.513768 4.729128 5.100599 20 H 7.689464 6.493676 7.131689 5.381046 5.439251 16 17 18 19 20 16 H 0.000000 17 H 1.786065 0.000000 18 H 3.335451 2.830654 0.000000 19 H 2.817160 3.352382 1.795874 0.000000 20 H 4.070346 4.081035 1.781912 1.781890 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 7 0 -2.844456 -1.717952 0.007081 2 6 0 -1.996618 -0.597425 0.416459 3 6 0 -2.737206 0.666624 -0.008318 4 8 0 -3.922800 0.828777 0.168235 5 8 0 -1.948979 1.619449 -0.588333 6 6 0 -0.581109 -0.777230 -0.160761 7 6 0 0.478353 0.128446 0.470814 8 34 0 2.248203 -0.299714 -0.301144 9 6 0 3.300230 0.998528 0.736383 10 1 0 -3.799563 -1.540308 0.312287 11 1 0 -2.529426 -2.570241 0.465663 12 1 0 -1.907202 -0.507113 1.518522 13 1 0 -2.531314 2.362075 -0.804311 14 1 0 -0.292299 -1.822611 0.009770 15 1 0 -0.611885 -0.633908 -1.245416 16 1 0 0.539732 -0.034436 1.551326 17 1 0 0.270654 1.179293 0.268950 18 1 0 2.962950 2.015039 0.525215 19 1 0 3.224432 0.781127 1.803593 20 1 0 4.338554 0.887554 0.417038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6523428 0.4203863 0.3822683 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 703.5996133445 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) = -2801.73451592 A.U. after 12 cycles Convg = 0.5619D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010156178 RMS 0.001418131 Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 1.99D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00000 0.00228 0.00230 0.00235 0.00494 Eigenvalues --- 0.00785 0.03318 0.03742 0.03929 0.04386 Eigenvalues --- 0.04735 0.04962 0.05210 0.05472 0.06166 Eigenvalues --- 0.07402 0.08598 0.09750 0.10231 0.11164 Eigenvalues --- 0.12575 0.13645 0.14933 0.15065 0.15853 Eigenvalues --- 0.15991 0.16001 0.16013 0.16302 0.16687 Eigenvalues --- 0.18649 0.20050 0.22104 0.23009 0.24904 Eigenvalues --- 0.25052 0.27720 0.28172 0.33003 0.33804 Eigenvalues --- 0.34339 0.34418 0.34615 0.34752 0.34762 Eigenvalues --- 0.34822 0.35095 0.35365 0.38465 0.43914 Eigenvalues --- 0.43962 0.62527 1.02418 2.208441000.00000 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: 0.952 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.62179 -2.62179 Cosine: 0.952 > 0.500 Length: 1.518 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.08835167 RMS(Int)= 0.02779299 Iteration 2 RMS(Cart)= 0.03836381 RMS(Int)= 0.00159629 Iteration 3 RMS(Cart)= 0.00204150 RMS(Int)= 0.00003908 Iteration 4 RMS(Cart)= 0.00000441 RMS(Int)= 0.00003898 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003898 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76572 0.00180 -0.00303 0.00274 -0.00029 2.76543 R2 1.92431 0.00005 -0.00074 -0.00069 -0.00143 1.92288 R3 1.92338 -0.00000 -0.00063 -0.00033 -0.00096 1.92242 R4 2.88251 0.00164 -0.00332 -0.00128 -0.00459 2.87792 R5 2.90869 0.00020 0.00324 0.00330 0.00654 2.91523 R6 2.09640 0.00009 0.00284 0.00305 0.00590 2.10229 R7 2.28578 0.00178 -0.00083 0.00117 0.00035 2.28613 R8 2.58112 -0.01016 0.00599 -0.00537 0.00062 2.58173 R9 1.82948 0.00758 -0.00237 0.00598 0.00361 1.83309 R10 2.89171 -0.00022 0.00069 0.00021 0.00090 2.89261 R11 2.07467 0.00002 -0.00050 -0.00045 -0.00095 2.07372 R12 2.06834 0.00019 0.00060 0.00115 0.00175 2.07009 R13 3.73746 -0.00007 0.00052 0.00054 0.00106 3.73852 R14 2.06820 0.00026 0.00015 0.00081 0.00096 2.06915 R15 2.05986 0.00004 -0.00082 -0.00043 -0.00125 2.05861 R16 3.71688 -0.00005 0.00009 0.00006 0.00016 3.71704 R17 2.06287 0.00005 0.00001 0.00009 0.00011 2.06298 R18 2.06313 0.00006 0.00005 0.00019 0.00024 2.06338 R19 2.06354 0.00002 -0.00003 -0.00005 -0.00008 2.06346 A1 1.90281 -0.00017 0.00246 0.00171 0.00413 1.90694 A2 1.91323 -0.00036 0.00378 0.00304 0.00677 1.92000 A3 1.87690 0.00016 0.00497 0.00510 0.00997 1.88688 A4 1.84970 -0.00040 0.00993 0.01219 0.02212 1.87182 A5 1.91602 -0.00034 -0.00050 -0.00170 -0.00216 1.91386 A6 1.96806 0.00044 0.00207 0.00605 0.00813 1.97619 A7 2.02514 0.00061 -0.00205 -0.00571 -0.00785 2.01728 A8 1.82174 -0.00030 -0.00375 -0.00626 -0.01022 1.81152 A9 1.88381 0.00003 -0.00549 -0.00422 -0.00981 1.87400 A10 2.14877 0.00095 0.00771 0.01408 0.02179 2.17056 A11 2.00001 -0.00034 -0.00371 -0.00669 -0.01041 1.98960 A12 2.13425 -0.00061 -0.00413 -0.00731 -0.01144 2.12280 A13 1.85743 -0.00203 -0.00213 -0.01082 -0.01294 1.84448 A14 1.99632 0.00051 0.00498 0.00629 0.01124 2.00755 A15 1.87015 -0.00033 -0.00410 -0.00685 -0.01095 1.85920 A16 1.90760 -0.00006 0.00097 0.00244 0.00335 1.91095 A17 1.89370 -0.00009 -0.00014 0.00124 0.00114 1.89484 A18 1.92941 -0.00005 0.00003 0.00063 0.00059 1.93001 A19 1.86086 -0.00003 -0.00239 -0.00481 -0.00720 1.85366 A20 1.90746 -0.00016 -0.00079 -0.00047 -0.00127 1.90619 A21 1.93716 0.00001 -0.00170 -0.00251 -0.00422 1.93294 A22 1.94145 0.00039 0.00197 0.00456 0.00652 1.94797 A23 1.87857 -0.00002 -0.00051 -0.00142 -0.00195 1.87663 A24 1.88276 -0.00006 0.00125 0.00226 0.00349 1.88626 A25 1.91452 -0.00018 -0.00022 -0.00246 -0.00266 1.91186 A26 1.70102 0.00012 -0.00027 0.00000 -0.00027 1.70075 A27 1.92552 -0.00014 -0.00009 -0.00082 -0.00090 1.92462 A28 1.92524 -0.00005 -0.00023 -0.00082 -0.00105 1.92419 A29 1.86215 -0.00006 0.00075 0.00111 0.00186 1.86401 A30 1.93165 0.00015 -0.00023 0.00056 0.00032 1.93197 A31 1.90906 0.00006 -0.00007 -0.00003 -0.00011 1.90896 A32 1.90885 0.00004 -0.00009 0.00002 -0.00007 1.90878 D1 -0.84060 0.00031 0.05351 0.05853 0.11204 -0.72856 D2 -3.04013 0.00003 0.04986 0.05864 0.10848 -2.93165 D3 1.14200 -0.00007 0.05583 0.06117 0.11709 1.25909 D4 -2.89086 0.00043 0.04394 0.04964 0.09353 -2.79733 D5 1.19279 0.00015 0.04029 0.04975 0.08997 1.28276 D6 -0.90827 0.00006 0.04625 0.05228 0.09858 -0.80969 D7 0.77589 -0.00000 -0.14519 -0.15421 -0.29941 0.47648 D8 -2.38397 -0.00005 -0.15415 -0.14910 -0.30328 -2.68725 D9 2.90720 -0.00035 -0.13965 -0.15086 -0.29054 2.61666 D10 -0.25266 -0.00040 -0.14861 -0.14575 -0.29441 -0.54707 D11 -1.30570 -0.00018 -0.15028 -0.16367 -0.31386 -1.61956 D12 1.81763 -0.00023 -0.15923 -0.15855 -0.31773 1.49989 D13 -2.88940 0.00006 0.04970 0.06213 0.11183 -2.77756 D14 -0.78983 0.00003 0.04973 0.06277 0.11246 -0.67736 D15 1.22016 -0.00021 0.04524 0.05472 0.09992 1.32009 D16 1.29795 0.00042 0.03847 0.05142 0.08995 1.38791 D17 -2.88566 0.00039 0.03851 0.05206 0.09058 -2.79508 D18 -0.87567 0.00015 0.03401 0.04401 0.07804 -0.79763 D19 -0.73798 0.00041 0.04840 0.06582 0.11423 -0.62375 D20 1.36159 0.00037 0.04843 0.06646 0.11486 1.47645 D21 -2.91160 0.00014 0.04393 0.05841 0.10232 -2.80928 D22 -3.13660 0.00024 0.01620 0.01495 0.03111 -3.10549 D23 -0.01310 0.00020 0.00743 0.02027 0.02774 0.01464 D24 3.08359 -0.00025 -0.00773 -0.02493 -0.03266 3.05093 D25 1.01435 -0.00013 -0.00557 -0.02136 -0.02694 0.98741 D26 -1.12256 -0.00019 -0.00548 -0.01963 -0.02511 -1.14767 D27 0.99718 -0.00009 -0.00561 -0.02113 -0.02675 0.97043 D28 -1.07207 0.00003 -0.00345 -0.01756 -0.02102 -1.09309 D29 3.07421 -0.00003 -0.00336 -0.01584 -0.01920 3.05501 D30 -1.03760 0.00002 -0.00267 -0.01641 -0.01907 -1.05667 D31 -3.10684 0.00014 -0.00051 -0.01284 -0.01334 -3.12019 D32 1.03943 0.00008 -0.00041 -0.01112 -0.01152 1.02792 D33 -3.12871 0.00017 -0.00254 0.00043 -0.00211 -3.13081 D34 -1.02331 0.00008 -0.00535 -0.00372 -0.00906 -1.03237 D35 1.04139 -0.00017 -0.00521 -0.00617 -0.01139 1.03000 D36 -1.06846 -0.00004 0.00095 -0.00290 -0.00195 -1.07041 D37 1.07103 0.00002 0.00044 -0.00330 -0.00286 1.06817 D38 -3.14051 0.00001 0.00064 -0.00307 -0.00242 3.14025 Item Value Threshold Converged? Maximum Force 0.010156 0.002500 NO RMS Force 0.001418 0.001667 YES Maximum Displacement 0.628086 0.010000 NO RMS Displacement 0.115686 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463404 0.000000 3 C 2.404674 1.522930 0.000000 4 O 2.727267 2.421305 1.209768 0.000000 5 O 3.599745 2.424472 1.366195 2.250212 0.000000 6 C 2.457675 1.542675 2.593855 3.685933 2.839113 7 C 3.819798 2.592419 3.350735 4.551849 3.060954 8 Se 5.273215 4.321919 5.130352 6.321507 4.715128 9 C 6.734958 5.553536 6.170726 7.375117 5.495428 10 H 1.017543 2.039434 2.453243 2.311511 3.800048 11 H 1.017302 2.048218 3.281450 3.650479 4.417447 12 H 2.159465 1.112487 2.089201 2.894055 2.833224 13 H 4.249640 3.233764 1.877187 2.264866 0.970030 14 H 2.501021 2.132379 3.467597 4.435726 3.908054 15 H 2.832216 2.169669 2.748630 3.756102 2.816549 16 H 4.030679 2.834878 3.755090 4.892780 3.632851 17 H 4.296351 2.914894 3.157011 4.346024 2.449936 18 H 6.926317 5.627646 5.976862 7.151761 5.099245 19 H 6.757300 5.579844 6.308428 7.491317 5.759675 20 H 7.626606 6.518279 7.166674 8.374405 6.477055 6 7 8 9 10 6 C 0.000000 7 C 1.530703 0.000000 8 Se 2.872336 1.978338 0.000000 9 C 4.361484 2.965014 1.966971 0.000000 10 H 3.337067 4.601796 6.192004 7.553835 0.000000 11 H 2.768767 4.027218 5.340851 6.799538 1.647373 12 H 2.154604 2.650014 4.518129 5.440107 2.524520 13 H 3.781448 4.002287 5.594882 6.271743 4.264221 14 H 1.097364 2.148701 2.963692 4.619170 3.498234 15 H 1.095444 2.173007 3.040797 4.684431 3.666875 16 H 2.174754 1.094948 2.533209 3.061722 4.748007 17 H 2.181294 1.089369 2.537288 3.067233 4.935840 18 H 4.563269 3.120493 2.559054 1.091681 7.665431 19 H 4.555792 3.118933 2.558862 1.091892 7.537911 20 H 5.226668 3.935503 2.510551 1.091937 8.489782 11 12 13 14 15 11 H 0.000000 12 H 2.382082 0.000000 13 H 5.136931 3.614407 0.000000 14 H 2.428714 2.608909 4.838503 0.000000 15 H 3.341410 3.047235 3.652005 1.753636 0.000000 16 H 4.040849 2.455797 4.551881 2.509006 3.083322 17 H 4.698048 2.979347 3.292133 3.067818 2.524442 18 H 7.133531 5.531401 5.761751 5.052397 4.788516 19 H 6.710020 5.258832 6.562072 4.728293 5.103953 20 H 7.652832 6.459966 7.237790 5.372551 5.447957 16 17 18 19 20 16 H 0.000000 17 H 1.784263 0.000000 18 H 3.342524 2.827482 0.000000 19 H 2.817987 3.342604 1.796226 0.000000 20 H 4.072939 4.079991 1.781859 1.781918 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 7 0 -2.794068 -1.754149 0.116128 2 6 0 -1.990878 -0.572702 0.433337 3 6 0 -2.778593 0.646123 -0.028491 4 8 0 -3.984877 0.689007 -0.109595 5 8 0 -2.001441 1.729012 -0.328281 6 6 0 -0.581472 -0.724723 -0.175193 7 6 0 0.498312 0.150853 0.465498 8 34 0 2.255213 -0.299121 -0.324849 9 6 0 3.337774 0.964371 0.724259 10 1 0 -3.768710 -1.567761 0.341353 11 1 0 -2.485757 -2.545319 0.676394 12 1 0 -1.864797 -0.408442 1.526383 13 1 0 -2.619436 2.435684 -0.572524 14 1 0 -0.298560 -1.777361 -0.048218 15 1 0 -0.628888 -0.549029 -1.255416 16 1 0 0.562906 -0.038372 1.542035 17 1 0 0.311058 1.209935 0.292277 18 1 0 3.018656 1.989726 0.527848 19 1 0 3.261765 0.733836 1.788827 20 1 0 4.372698 0.838583 0.399551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6688473 0.4157924 0.3771778 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 701.9866491302 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) = -2801.73502385 A.U. after 14 cycles Convg = 0.8595D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008562357 RMS 0.001245830 Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.01D-01 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00005 0.00221 0.00230 0.00236 0.00482 Eigenvalues --- 0.00741 0.02139 0.03381 0.03950 0.04290 Eigenvalues --- 0.04668 0.04927 0.05019 0.05457 0.05920 Eigenvalues --- 0.07031 0.08597 0.09756 0.10224 0.11106 Eigenvalues --- 0.12583 0.13514 0.14284 0.14997 0.15098 Eigenvalues --- 0.15920 0.16002 0.16009 0.16030 0.16583 Eigenvalues --- 0.18326 0.20234 0.22081 0.22401 0.23654 Eigenvalues --- 0.25010 0.27566 0.27826 0.30535 0.33481 Eigenvalues --- 0.34338 0.34418 0.34593 0.34660 0.34752 Eigenvalues --- 0.34762 0.34823 0.35315 0.39206 0.43897 Eigenvalues --- 0.43947 0.62592 1.02012 1.885501000.00000 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: 0.836 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.41926 -0.41926 Cosine: 0.836 > 0.500 Length: 0.992 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02356010 RMS(Int)= 0.00053838 Iteration 2 RMS(Cart)= 0.00055561 RMS(Int)= 0.00006344 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006344 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76543 -0.00142 -0.00012 0.01095 0.01082 2.77626 R2 1.92288 0.00026 -0.00060 0.00076 0.00016 1.92304 R3 1.92242 -0.00027 -0.00040 0.00076 0.00035 1.92278 R4 2.87792 0.00031 -0.00193 0.00243 0.00050 2.87842 R5 2.91523 0.00069 0.00274 -0.00136 0.00139 2.91662 R6 2.10229 -0.00091 0.00247 -0.00330 -0.00083 2.10146 R7 2.28613 0.00190 0.00014 0.00370 0.00385 2.28998 R8 2.58173 -0.00856 0.00026 -0.02316 -0.02290 2.55883 R9 1.83309 0.00563 0.00151 0.01397 0.01548 1.84857 R10 2.89261 -0.00104 0.00038 -0.00169 -0.00131 2.89130 R11 2.07372 -0.00004 -0.00040 0.00034 -0.00006 2.07366 R12 2.07009 -0.00007 0.00074 0.00080 0.00153 2.07162 R13 3.73852 -0.00024 0.00044 -0.00061 -0.00016 3.73835 R14 2.06915 0.00004 0.00040 0.00078 0.00118 2.07033 R15 2.05861 0.00062 -0.00052 0.00215 0.00163 2.06024 R16 3.71704 -0.00007 0.00007 -0.00009 -0.00002 3.71701 R17 2.06298 -0.00000 0.00005 0.00011 0.00016 2.06314 R18 2.06338 -0.00003 0.00010 0.00010 0.00020 2.06358 R19 2.06346 0.00003 -0.00003 0.00001 -0.00002 2.06344 A1 1.90694 0.00034 0.00173 0.00019 0.00191 1.90885 A2 1.92000 -0.00091 0.00284 -0.00387 -0.00105 1.91896 A3 1.88688 0.00014 0.00418 -0.00308 0.00106 1.88794 A4 1.87182 -0.00054 0.00927 -0.00488 0.00435 1.87617 A5 1.91386 0.00072 -0.00091 0.00092 0.00000 1.91386 A6 1.97619 -0.00005 0.00341 0.00908 0.01247 1.98866 A7 2.01728 -0.00102 -0.00329 -0.01383 -0.01717 2.00011 A8 1.81152 0.00050 -0.00428 0.00184 -0.00258 1.80894 A9 1.87400 0.00036 -0.00411 0.00721 0.00299 1.87699 A10 2.17056 -0.00024 0.00913 0.00642 0.01528 2.18583 A11 1.98960 -0.00242 -0.00436 -0.00807 -0.01271 1.97690 A12 2.12280 0.00263 -0.00480 0.00253 -0.00254 2.12027 A13 1.84448 -0.00032 -0.00543 -0.01017 -0.01559 1.82889 A14 2.00755 -0.00104 0.00471 -0.00505 -0.00036 2.00720 A15 1.85920 0.00036 -0.00459 0.00060 -0.00399 1.85521 A16 1.91095 0.00041 0.00140 0.00076 0.00214 1.91309 A17 1.89484 0.00048 0.00048 0.00684 0.00734 1.90218 A18 1.93001 0.00005 0.00025 -0.00138 -0.00116 1.92885 A19 1.85366 -0.00019 -0.00302 -0.00135 -0.00437 1.84930 A20 1.90619 -0.00013 -0.00053 0.00137 0.00083 1.90702 A21 1.93294 0.00025 -0.00177 0.00069 -0.00108 1.93187 A22 1.94797 -0.00014 0.00273 0.00115 0.00388 1.95185 A23 1.87663 0.00008 -0.00082 0.00009 -0.00073 1.87590 A24 1.88626 0.00003 0.00146 0.00052 0.00197 1.88823 A25 1.91186 -0.00008 -0.00112 -0.00384 -0.00495 1.90691 A26 1.70075 -0.00003 -0.00011 0.00074 0.00062 1.70137 A27 1.92462 -0.00002 -0.00038 -0.00125 -0.00163 1.92299 A28 1.92419 0.00007 -0.00044 -0.00051 -0.00095 1.92324 A29 1.86401 -0.00031 0.00078 -0.00005 0.00073 1.86475 A30 1.93197 0.00008 0.00014 0.00139 0.00153 1.93350 A31 1.90896 0.00009 -0.00004 0.00007 0.00003 1.90898 A32 1.90878 0.00008 -0.00003 0.00030 0.00027 1.90905 D1 -0.72856 -0.00038 0.04697 -0.01940 0.02755 -0.70101 D2 -2.93165 0.00079 0.04548 0.00047 0.04597 -2.88568 D3 1.25909 -0.00013 0.04909 -0.01533 0.03380 1.29289 D4 -2.79733 -0.00021 0.03921 -0.01345 0.02572 -2.77161 D5 1.28276 0.00096 0.03772 0.00642 0.04414 1.32690 D6 -0.80969 0.00004 0.04133 -0.00938 0.03197 -0.77771 D7 0.47648 0.00051 -0.12553 0.06139 -0.06421 0.41227 D8 -2.68725 -0.00065 -0.12715 0.10581 -0.02131 -2.70856 D9 2.61666 0.00034 -0.12181 0.04951 -0.07239 2.54427 D10 -0.54707 -0.00083 -0.12344 0.09393 -0.02949 -0.57656 D11 -1.61956 0.00057 -0.13159 0.05234 -0.07925 -1.69881 D12 1.49989 -0.00059 -0.13321 0.09676 -0.03635 1.46355 D13 -2.77756 -0.00082 0.04689 -0.03752 0.00938 -2.76818 D14 -0.67736 -0.00060 0.04715 -0.03156 0.01559 -0.66177 D15 1.32009 -0.00043 0.04189 -0.03245 0.00945 1.32954 D16 1.38791 0.00006 0.03771 -0.02200 0.01572 1.40363 D17 -2.79508 0.00028 0.03798 -0.01604 0.02193 -2.77315 D18 -0.79763 0.00045 0.03272 -0.01693 0.01579 -0.78184 D19 -0.62375 -0.00022 0.04789 -0.02127 0.02663 -0.59711 D20 1.47645 0.00000 0.04816 -0.01530 0.03284 1.50929 D21 -2.80928 0.00017 0.04290 -0.01619 0.02670 -2.78258 D22 -3.10549 0.00044 0.01304 -0.02677 -0.01355 -3.11904 D23 0.01464 -0.00073 0.01163 0.01635 0.02780 0.04244 D24 3.05093 0.00025 -0.01369 -0.00114 -0.01483 3.03609 D25 0.98741 0.00009 -0.01129 -0.00251 -0.01381 0.97360 D26 -1.14767 0.00011 -0.01053 0.00112 -0.00940 -1.15707 D27 0.97043 0.00011 -0.01122 -0.00359 -0.01481 0.95561 D28 -1.09309 -0.00005 -0.00881 -0.00497 -0.01379 -1.10688 D29 3.05501 -0.00002 -0.00805 -0.00133 -0.00938 3.04563 D30 -1.05667 0.00004 -0.00800 -0.00518 -0.01318 -1.06985 D31 -3.12019 -0.00013 -0.00559 -0.00656 -0.01215 -3.13234 D32 1.02792 -0.00010 -0.00483 -0.00293 -0.00775 1.02017 D33 -3.13081 -0.00017 -0.00088 -0.01777 -0.01865 3.13373 D34 -1.03237 0.00010 -0.00380 -0.01610 -0.01990 -1.05227 D35 1.03000 0.00006 -0.00477 -0.02030 -0.02508 1.00492 D36 -1.07041 -0.00007 -0.00082 -0.00365 -0.00447 -1.07488 D37 1.06817 0.00006 -0.00120 -0.00308 -0.00428 1.06389 D38 3.14025 0.00001 -0.00102 -0.00303 -0.00404 3.13621 Item Value Threshold Converged? Maximum Force 0.008562 0.002500 NO RMS Force 0.001246 0.001667 YES Maximum Displacement 0.095217 0.010000 NO RMS Displacement 0.023652 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469132 0.000000 3 C 2.413302 1.523194 0.000000 4 O 2.738428 2.432822 1.211805 0.000000 5 O 3.594965 2.404819 1.354077 2.239607 0.000000 6 C 2.462907 1.543408 2.580571 3.667850 2.807613 7 C 3.822918 2.592160 3.343278 4.549309 3.030392 8 Se 5.273653 4.321665 5.123018 6.306902 4.694571 9 C 6.739437 5.554304 6.160743 7.368393 5.463931 10 H 1.017629 2.045869 2.455357 2.322115 3.789455 11 H 1.017490 2.052708 3.284521 3.661932 4.405973 12 H 2.172781 1.112046 2.087084 2.931612 2.794960 13 H 4.244590 3.219167 1.861885 2.238711 0.978222 14 H 2.495129 2.129955 3.453408 4.417562 3.876317 15 H 2.843320 2.172487 2.726488 3.707658 2.785849 16 H 4.026570 2.827824 3.747111 4.905227 3.596862 17 H 4.308701 2.922230 3.157184 4.348127 2.429066 18 H 6.930215 5.628626 5.965842 7.141628 5.069336 19 H 6.763209 5.579036 6.296073 7.493123 5.717322 20 H 7.630059 6.519070 7.157664 8.364683 6.450418 6 7 8 9 10 6 C 0.000000 7 C 1.530010 0.000000 8 Se 2.872558 1.978252 0.000000 9 C 4.361847 2.965749 1.966958 0.000000 10 H 3.338181 4.607622 6.192767 7.562248 0.000000 11 H 2.794675 4.041592 5.359458 6.819343 1.648231 12 H 2.157193 2.644341 4.513105 5.436830 2.552930 13 H 3.751971 3.979956 5.576630 6.244846 4.250204 14 H 1.097334 2.153498 2.962709 4.629647 3.495328 15 H 1.096256 2.172169 3.047749 4.680899 3.660490 16 H 2.173837 1.095573 2.532954 3.073533 4.755136 17 H 2.184087 1.090230 2.539377 3.055962 4.947298 18 H 4.558874 3.122556 2.557817 1.091765 7.671578 19 H 4.558729 3.116632 2.558176 1.091999 7.551844 20 H 5.227430 3.936388 2.511133 1.091925 8.496428 11 12 13 14 15 11 H 0.000000 12 H 2.388363 0.000000 13 H 5.126598 3.589805 0.000000 14 H 2.456440 2.622447 4.807964 0.000000 15 H 3.378808 3.047629 3.611643 1.751382 0.000000 16 H 4.041737 2.444672 4.530121 2.519289 3.083004 17 H 4.716003 2.973090 3.277503 3.073588 2.524248 18 H 7.151412 5.529722 5.734525 5.056966 4.773344 19 H 6.729479 5.253851 6.527693 4.748817 5.103312 20 H 7.673032 6.456277 7.214433 5.380748 5.447524 16 17 18 19 20 16 H 0.000000 17 H 1.782348 0.000000 18 H 3.361381 2.817206 0.000000 19 H 2.826885 3.321748 1.797331 0.000000 20 H 4.081794 4.072371 1.781934 1.782167 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 7 0 -2.798554 -1.756607 0.131022 2 6 0 -1.992660 -0.570057 0.448803 3 6 0 -2.772386 0.651873 -0.019208 4 8 0 -3.973544 0.698221 -0.172641 5 8 0 -1.983776 1.719977 -0.285240 6 6 0 -0.588406 -0.713857 -0.175297 7 6 0 0.497042 0.151256 0.468372 8 34 0 2.251108 -0.305670 -0.324063 9 6 0 3.337338 0.971359 0.704638 10 1 0 -3.778102 -1.561339 0.325769 11 1 0 -2.509073 -2.539031 0.713516 12 1 0 -1.858708 -0.394163 1.538650 13 1 0 -2.604033 2.428404 -0.550443 14 1 0 -0.311616 -1.770524 -0.070500 15 1 0 -0.643450 -0.522210 -1.253267 16 1 0 0.560878 -0.044888 1.544352 17 1 0 0.317152 1.214321 0.306710 18 1 0 3.018008 1.993670 0.492840 19 1 0 3.262492 0.755444 1.772459 20 1 0 4.371647 0.840310 0.380091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6723326 0.4172211 0.3782504 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 702.6410742947 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) = -2801.73489423 A.U. after 12 cycles Convg = 0.5722D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005684482 RMS 0.001130273 Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.44D-01 RLast= 1.89D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00003 0.00229 0.00230 0.00235 0.00490 Eigenvalues --- 0.00781 0.03364 0.03915 0.04036 0.04304 Eigenvalues --- 0.04717 0.04925 0.05434 0.05562 0.06475 Eigenvalues --- 0.07853 0.08802 0.09777 0.10226 0.11164 Eigenvalues --- 0.12689 0.13655 0.14953 0.15068 0.15916 Eigenvalues --- 0.15992 0.16001 0.16030 0.16431 0.16981 Eigenvalues --- 0.18779 0.20186 0.22084 0.23094 0.25009 Eigenvalues --- 0.26467 0.27814 0.28454 0.33013 0.33830 Eigenvalues --- 0.34345 0.34426 0.34613 0.34752 0.34761 Eigenvalues --- 0.34820 0.35039 0.35969 0.38894 0.43908 Eigenvalues --- 0.43947 0.62527 1.01822 1.585141000.00000 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: 0.886 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.04832283 RMS(Int)= 0.00245179 Iteration 2 RMS(Cart)= 0.00349774 RMS(Int)= 0.00004379 Iteration 3 RMS(Cart)= 0.00001525 RMS(Int)= 0.00004295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004295 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77626 -0.00568 0.00000 -0.01129 -0.01129 2.76496 R2 1.92304 0.00022 0.00000 -0.00053 -0.00053 1.92251 R3 1.92278 -0.00041 0.00000 -0.00105 -0.00105 1.92172 R4 2.87842 0.00099 0.00000 -0.00579 -0.00579 2.87263 R5 2.91662 0.00122 0.00000 0.00339 0.00339 2.92001 R6 2.10146 -0.00093 0.00000 0.00100 0.00100 2.10246 R7 2.28998 0.00026 0.00000 -0.00288 -0.00288 2.28710 R8 2.55883 0.00130 0.00000 0.01706 0.01706 2.57589 R9 1.84857 -0.00136 0.00000 -0.01249 -0.01249 1.83609 R10 2.89130 -0.00087 0.00000 0.00053 0.00053 2.89183 R11 2.07366 -0.00005 0.00000 -0.00051 -0.00051 2.07315 R12 2.07162 -0.00061 0.00000 -0.00027 -0.00027 2.07136 R13 3.73835 -0.00024 0.00000 -0.00001 -0.00001 3.73834 R14 2.07033 -0.00022 0.00000 -0.00077 -0.00077 2.06956 R15 2.06024 -0.00009 0.00000 -0.00096 -0.00096 2.05928 R16 3.71701 -0.00000 0.00000 0.00007 0.00007 3.71708 R17 2.06314 -0.00007 0.00000 -0.00009 -0.00009 2.06305 R18 2.06358 -0.00013 0.00000 -0.00018 -0.00018 2.06340 R19 2.06344 0.00002 0.00000 0.00000 0.00000 2.06344 A1 1.90885 -0.00025 0.00000 0.00293 0.00292 1.91177 A2 1.91896 -0.00071 0.00000 0.00364 0.00363 1.92258 A3 1.88794 0.00022 0.00000 0.00361 0.00359 1.89153 A4 1.87617 -0.00183 0.00000 0.00204 0.00203 1.87820 A5 1.91386 0.00057 0.00000 0.00103 0.00102 1.91489 A6 1.98866 -0.00055 0.00000 -0.00396 -0.00397 1.98469 A7 2.00011 0.00100 0.00000 0.00126 0.00126 2.00137 A8 1.80894 0.00097 0.00000 0.00461 0.00462 1.81356 A9 1.87699 -0.00013 0.00000 -0.00496 -0.00497 1.87203 A10 2.18583 -0.00422 0.00000 -0.00400 -0.00422 2.18161 A11 1.97690 0.00144 0.00000 0.00094 0.00071 1.97761 A12 2.12027 0.00284 0.00000 0.00378 0.00355 2.12382 A13 1.82889 0.00299 0.00000 0.01243 0.01243 1.84132 A14 2.00720 -0.00016 0.00000 0.00139 0.00139 2.00859 A15 1.85521 0.00054 0.00000 0.00074 0.00074 1.85596 A16 1.91309 -0.00014 0.00000 -0.00123 -0.00123 1.91186 A17 1.90218 -0.00046 0.00000 -0.00162 -0.00162 1.90056 A18 1.92885 0.00013 0.00000 -0.00079 -0.00079 1.92806 A19 1.84930 0.00012 0.00000 0.00160 0.00160 1.85090 A20 1.90702 -0.00012 0.00000 -0.00127 -0.00127 1.90575 A21 1.93187 0.00032 0.00000 0.00042 0.00042 1.93229 A22 1.95185 -0.00048 0.00000 -0.00256 -0.00256 1.94929 A23 1.87590 0.00008 0.00000 0.00149 0.00149 1.87739 A24 1.88823 0.00001 0.00000 -0.00076 -0.00076 1.88746 A25 1.90691 0.00020 0.00000 0.00280 0.00280 1.90970 A26 1.70137 -0.00023 0.00000 -0.00074 -0.00074 1.70063 A27 1.92299 0.00019 0.00000 0.00083 0.00083 1.92382 A28 1.92324 0.00022 0.00000 0.00084 0.00084 1.92408 A29 1.86475 -0.00043 0.00000 -0.00022 -0.00022 1.86453 A30 1.93350 -0.00012 0.00000 -0.00122 -0.00122 1.93228 A31 1.90898 0.00009 0.00000 -0.00005 -0.00005 1.90893 A32 1.90905 0.00004 0.00000 -0.00015 -0.00015 1.90890 D1 -0.70101 0.00022 0.00000 0.04375 0.04376 -0.65724 D2 -2.88568 -0.00017 0.00000 0.04020 0.04020 -2.84548 D3 1.29289 -0.00004 0.00000 0.04851 0.04851 1.34141 D4 -2.77161 0.00053 0.00000 0.03539 0.03539 -2.73622 D5 1.32690 0.00014 0.00000 0.03183 0.03183 1.35873 D6 -0.77771 0.00027 0.00000 0.04015 0.04014 -0.73757 D7 0.41227 0.00116 0.00000 -0.10857 -0.10859 0.30368 D8 -2.70856 -0.00212 0.00000 -0.14756 -0.14753 -2.85609 D9 2.54427 0.00120 0.00000 -0.10491 -0.10494 2.43933 D10 -0.57656 -0.00208 0.00000 -0.14390 -0.14387 -0.72044 D11 -1.69881 0.00216 0.00000 -0.10734 -0.10737 -1.80617 D12 1.46355 -0.00112 0.00000 -0.14633 -0.14631 1.31724 D13 -2.76818 -0.00026 0.00000 0.02561 0.02561 -2.74257 D14 -0.66177 -0.00056 0.00000 0.02496 0.02496 -0.63682 D15 1.32954 -0.00020 0.00000 0.02662 0.02662 1.35616 D16 1.40363 0.00100 0.00000 0.02133 0.02132 1.42495 D17 -2.77315 0.00070 0.00000 0.02067 0.02067 -2.75248 D18 -0.78184 0.00106 0.00000 0.02234 0.02234 -0.75951 D19 -0.59711 -0.00067 0.00000 0.01815 0.01815 -0.57896 D20 1.50929 -0.00097 0.00000 0.01750 0.01750 1.52679 D21 -2.78258 -0.00061 0.00000 0.01916 0.01916 -2.76342 D22 -3.11904 0.00117 0.00000 0.01753 0.01760 -3.10144 D23 0.04244 -0.00187 0.00000 -0.01971 -0.01978 0.02266 D24 3.03609 0.00040 0.00000 0.01823 0.01823 3.05432 D25 0.97360 0.00018 0.00000 0.01694 0.01694 0.99054 D26 -1.15707 0.00002 0.00000 0.01484 0.01484 -1.14224 D27 0.95561 0.00015 0.00000 0.01755 0.01755 0.97316 D28 -1.10688 -0.00007 0.00000 0.01625 0.01625 -1.09063 D29 3.04563 -0.00023 0.00000 0.01415 0.01415 3.05978 D30 -1.06985 0.00019 0.00000 0.01700 0.01700 -1.05285 D31 -3.13234 -0.00003 0.00000 0.01570 0.01570 -3.11664 D32 1.02017 -0.00018 0.00000 0.01360 0.01360 1.03377 D33 3.13373 -0.00032 0.00000 -0.01131 -0.01131 3.12242 D34 -1.05227 0.00005 0.00000 -0.01065 -0.01065 -1.06291 D35 1.00492 0.00033 0.00000 -0.00695 -0.00695 0.99797 D36 -1.07488 -0.00004 0.00000 0.00652 0.00652 -1.06836 D37 1.06389 0.00008 0.00000 0.00610 0.00610 1.07000 D38 3.13621 0.00000 0.00000 0.00626 0.00626 -3.14072 Item Value Threshold Converged? Maximum Force 0.005684 0.002500 NO RMS Force 0.001130 0.001667 YES Maximum Displacement 0.223769 0.010000 NO RMS Displacement 0.048493 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463156 0.000000 3 C 2.407828 1.520130 0.000000 4 O 2.710846 2.426096 1.210281 0.000000 5 O 3.622611 2.410112 1.363102 2.248535 0.000000 6 C 2.460457 1.545204 2.580556 3.640780 2.865444 7 C 3.815636 2.595062 3.357490 4.557033 3.063740 8 Se 5.270507 4.324288 5.123689 6.283071 4.745428 9 C 6.733816 5.557331 6.168701 7.373048 5.479042 10 H 1.017350 2.042394 2.437546 2.288182 3.787046 11 H 1.016932 2.049484 3.274399 3.637013 4.415181 12 H 2.165187 1.112574 2.088474 2.967753 2.733095 13 H 4.269477 3.222577 1.873485 2.260515 0.971615 14 H 2.486791 2.131891 3.449538 4.381843 3.929577 15 H 2.853806 2.173059 2.718361 3.649589 2.886414 16 H 4.014639 2.838086 3.776423 4.946456 3.603672 17 H 4.299464 2.916170 3.168570 4.360679 2.450292 18 H 6.917370 5.621305 5.965624 7.141769 5.071059 19 H 6.763327 5.593335 6.320570 7.527547 5.723062 20 H 7.626333 6.522265 7.160834 8.357959 6.470425 6 7 8 9 10 6 C 0.000000 7 C 1.530293 0.000000 8 Se 2.871503 1.978245 0.000000 9 C 4.360629 2.964809 1.966995 0.000000 10 H 3.332719 4.605478 6.188806 7.561768 0.000000 11 H 2.809651 4.039542 5.378368 6.825608 1.649692 12 H 2.155366 2.637315 4.514636 5.436219 2.564935 13 H 3.791507 4.005953 5.611489 6.253515 4.247243 14 H 1.097066 2.152355 2.969182 4.635261 3.488956 15 H 1.096114 2.171741 3.036278 4.669603 3.653084 16 H 2.174083 1.095165 2.533892 3.079747 4.761221 17 H 2.182136 1.089723 2.538415 3.050175 4.938328 18 H 4.552281 3.118461 2.558471 1.091716 7.660110 19 H 4.564228 3.119660 2.558803 1.091902 7.565264 20 H 5.226094 3.935529 2.510988 1.091927 8.495852 11 12 13 14 15 11 H 0.000000 12 H 2.371025 0.000000 13 H 5.132309 3.543086 0.000000 14 H 2.477698 2.628355 4.845511 0.000000 15 H 3.411939 3.043373 3.682041 1.752114 0.000000 16 H 4.023848 2.450490 4.542021 2.512045 3.082446 17 H 4.706047 2.948068 3.296574 3.071429 2.526097 18 H 7.146521 5.513367 5.731959 5.057224 4.759608 19 H 6.734763 5.266400 6.533088 4.757873 5.099353 20 H 7.687071 6.458562 7.224420 5.388981 5.433221 16 17 18 19 20 16 H 0.000000 17 H 1.783369 0.000000 18 H 3.364768 2.808033 0.000000 19 H 2.837628 3.319646 1.796455 0.000000 20 H 4.088525 4.065885 1.781863 1.781997 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 7 0 -2.792544 -1.752357 0.179679 2 6 0 -1.993769 -0.558155 0.456566 3 6 0 -2.774808 0.644674 -0.047396 4 8 0 -3.958404 0.647485 -0.300129 5 8 0 -2.012511 1.767331 -0.176208 6 6 0 -0.586219 -0.717870 -0.160644 7 6 0 0.503766 0.146286 0.477293 8 34 0 2.251166 -0.310292 -0.329916 9 6 0 3.341969 0.979686 0.677643 10 1 0 -3.777318 -1.545081 0.328871 11 1 0 -2.524905 -2.506264 0.807487 12 1 0 -1.857125 -0.352871 1.541466 13 1 0 -2.624215 2.464819 -0.464937 14 1 0 -0.315869 -1.774606 -0.043288 15 1 0 -0.636570 -0.536071 -1.240403 16 1 0 0.574649 -0.050771 1.552249 17 1 0 0.322092 1.208412 0.314881 18 1 0 3.012313 1.998819 0.466599 19 1 0 3.284291 0.768904 1.747453 20 1 0 4.372506 0.854873 0.338939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6465781 0.4169881 0.3777020 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 702.0887904246 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) = -2801.73513198 A.U. after 12 cycles Convg = 0.8318D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005479630 RMS 0.000945565 Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.48D-01 RLast= 3.42D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00100 0.00216 0.00229 0.00230 0.00486 Eigenvalues --- 0.00663 0.01960 0.03445 0.04022 0.04202 Eigenvalues --- 0.04681 0.04888 0.04973 0.05456 0.05606 Eigenvalues --- 0.07494 0.08759 0.09762 0.10221 0.11149 Eigenvalues --- 0.12644 0.13571 0.14081 0.15037 0.15108 Eigenvalues --- 0.15922 0.15994 0.16020 0.16042 0.16486 Eigenvalues --- 0.17256 0.20202 0.21975 0.22210 0.25006 Eigenvalues --- 0.26833 0.27723 0.28070 0.29918 0.33606 Eigenvalues --- 0.34347 0.34427 0.34617 0.34751 0.34763 Eigenvalues --- 0.34822 0.34905 0.35284 0.37465 0.43916 Eigenvalues --- 0.43946 0.60720 0.81049 1.037311000.00000 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: 0.439 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.33923 0.22484 -0.56407 Cosine: 0.994 > 0.840 Length: 0.840 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.11299720 RMS(Int)= 0.00352664 Iteration 2 RMS(Cart)= 0.00571565 RMS(Int)= 0.00027858 Iteration 3 RMS(Cart)= 0.00001305 RMS(Int)= 0.00027845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027845 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76496 -0.00233 0.00227 -0.00203 0.00025 2.76521 R2 1.92251 0.00011 -0.00009 0.00151 0.00142 1.92394 R3 1.92172 -0.00025 -0.00016 -0.00002 -0.00018 1.92154 R4 2.87263 0.00150 -0.00168 -0.00395 -0.00564 2.86699 R5 2.92001 0.00120 0.00193 0.00113 0.00306 2.92307 R6 2.10246 -0.00133 -0.00013 -0.01551 -0.01564 2.08682 R7 2.28710 0.00126 0.00119 0.00288 0.00407 2.29117 R8 2.57589 -0.00548 -0.00713 -0.02478 -0.03191 2.54398 R9 1.83609 0.00416 0.00450 0.00150 0.00600 1.84208 R10 2.89183 -0.00102 -0.00056 -0.00551 -0.00606 2.88577 R11 2.07315 -0.00010 -0.00020 0.00031 0.00010 2.07326 R12 2.07136 -0.00029 0.00077 -0.00004 0.00073 2.07209 R13 3.73834 -0.00023 -0.00010 -0.00393 -0.00402 3.73432 R14 2.06956 -0.00008 0.00040 -0.00113 -0.00073 2.06883 R15 2.05928 0.00046 0.00059 0.00496 0.00555 2.06483 R16 3.71708 -0.00004 0.00001 -0.00008 -0.00007 3.71701 R17 2.06305 -0.00002 0.00006 0.00002 0.00008 2.06312 R18 2.06340 -0.00006 0.00005 -0.00064 -0.00059 2.06281 R19 2.06344 0.00003 -0.00001 0.00013 0.00012 2.06357 A1 1.91177 0.00030 0.00207 0.00162 0.00368 1.91545 A2 1.92258 -0.00064 0.00064 -0.00008 0.00056 1.92314 A3 1.89153 0.00006 0.00182 -0.00749 -0.00568 1.88586 A4 1.87820 -0.00003 0.00314 -0.03064 -0.02843 1.84977 A5 1.91489 0.00028 0.00035 0.00384 0.00265 1.91753 A6 1.98469 -0.00033 0.00569 0.00355 0.00937 1.99406 A7 2.00137 -0.00102 -0.00926 -0.03937 -0.04904 1.95233 A8 1.81356 0.00056 0.00011 0.04935 0.04997 1.86353 A9 1.87203 0.00050 0.00000 0.01453 0.01509 1.88711 A10 2.18161 -0.00055 0.00718 -0.02271 -0.01565 2.16596 A11 1.97761 -0.00161 -0.00693 -0.00922 -0.01628 1.96133 A12 2.12382 0.00213 -0.00023 0.03119 0.03081 2.15462 A13 1.84132 0.00057 -0.00458 0.03124 0.02666 1.86798 A14 2.00859 -0.00091 0.00027 -0.02332 -0.02318 1.98541 A15 1.85596 0.00041 -0.00200 0.01160 0.00976 1.86572 A16 1.91186 0.00033 0.00079 -0.00434 -0.00386 1.90800 A17 1.90056 0.00029 0.00359 0.01561 0.01931 1.91987 A18 1.92806 0.00008 -0.00092 -0.00485 -0.00606 1.92200 A19 1.85090 -0.00014 -0.00192 0.00882 0.00691 1.85781 A20 1.90575 -0.00005 0.00004 0.00029 0.00027 1.90602 A21 1.93229 0.00025 -0.00046 0.00845 0.00796 1.94025 A22 1.94929 -0.00023 0.00132 -0.01084 -0.00954 1.93975 A23 1.87739 0.00008 0.00010 0.00863 0.00868 1.88608 A24 1.88746 -0.00002 0.00085 -0.00592 -0.00510 1.88236 A25 1.90970 -0.00002 -0.00184 -0.00020 -0.00202 1.90768 A26 1.70063 -0.00002 0.00010 -0.00032 -0.00022 1.70041 A27 1.92382 0.00002 -0.00064 -0.00122 -0.00186 1.92196 A28 1.92408 0.00012 -0.00025 0.00318 0.00293 1.92700 A29 1.86453 -0.00037 0.00034 -0.00327 -0.00293 1.86160 A30 1.93228 0.00003 0.00045 0.00007 0.00052 1.93280 A31 1.90893 0.00011 -0.00000 0.00055 0.00054 1.90947 A32 1.90890 0.00007 0.00010 0.00058 0.00069 1.90959 D1 -0.65724 -0.00049 0.03039 0.00662 0.03699 -0.62026 D2 -2.84548 0.00062 0.03957 0.07342 0.11303 -2.73245 D3 1.34141 -0.00000 0.03552 0.04968 0.08518 1.42659 D4 -2.73622 -0.00036 0.02651 0.01486 0.04135 -2.69487 D5 1.35873 0.00075 0.03569 0.08166 0.11740 1.47612 D6 -0.73757 0.00013 0.03165 0.05792 0.08954 -0.64803 D7 0.30368 0.00085 -0.07306 0.08327 0.00945 0.31313 D8 -2.85609 -0.00048 -0.06206 0.03764 -0.02493 -2.88102 D9 2.43933 0.00050 -0.07643 0.03913 -0.03665 2.40269 D10 -0.72044 -0.00083 -0.06544 -0.00649 -0.07103 -0.79146 D11 -1.80617 0.00095 -0.08112 0.06827 -0.01313 -1.81931 D12 1.31724 -0.00038 -0.07013 0.02264 -0.04751 1.26973 D13 -2.74257 -0.00055 0.01398 -0.08062 -0.06650 -2.80907 D14 -0.63682 -0.00045 0.01726 -0.06696 -0.04962 -0.68644 D15 1.35616 -0.00024 0.01436 -0.05273 -0.03833 1.31783 D16 1.42495 -0.00000 0.01610 -0.01615 -0.00013 1.42482 D17 -2.75248 0.00009 0.01938 -0.00249 0.01675 -2.73573 D18 -0.75951 0.00031 0.01648 0.01174 0.02804 -0.73146 D19 -0.57896 -0.00046 0.02118 -0.06458 -0.04329 -0.62225 D20 1.52679 -0.00036 0.02446 -0.05091 -0.02641 1.50038 D21 -2.76342 -0.00015 0.02156 -0.03668 -0.01512 -2.77854 D22 -3.10144 0.00024 -0.00167 -0.03913 -0.04042 3.14133 D23 0.02266 -0.00107 0.00897 -0.08367 -0.07508 -0.05242 D24 3.05432 0.00028 -0.00218 0.04844 0.04617 3.10050 D25 0.99054 0.00006 -0.00204 0.03263 0.03048 1.02102 D26 -1.14224 0.00008 -0.00027 0.03447 0.03413 -1.10811 D27 0.97316 0.00014 -0.00240 0.03744 0.03508 1.00823 D28 -1.09063 -0.00008 -0.00227 0.02164 0.01939 -1.07124 D29 3.05978 -0.00007 -0.00049 0.02348 0.02303 3.08282 D30 -1.05285 0.00009 -0.00167 0.02043 0.01881 -1.03404 D31 -3.11664 -0.00013 -0.00153 0.00462 0.00313 -3.11351 D32 1.03377 -0.00012 0.00024 0.00646 0.00677 1.04054 D33 3.12242 -0.00018 -0.01435 -0.08319 -0.09755 3.02487 D34 -1.06291 0.00014 -0.01484 -0.06780 -0.08261 -1.14553 D35 0.99797 0.00015 -0.01651 -0.06654 -0.08306 0.91491 D36 -1.06836 -0.00007 -0.00031 0.01396 0.01365 -1.05471 D37 1.07000 0.00007 -0.00034 0.01537 0.01502 1.08502 D38 -3.14072 0.00001 -0.00016 0.01589 0.01573 -3.12500 Item Value Threshold Converged? Maximum Force 0.005480 0.002500 NO RMS Force 0.000946 0.001667 YES Maximum Displacement 0.383660 0.010000 NO RMS Displacement 0.114674 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463287 0.000000 3 C 2.380256 1.517148 0.000000 4 O 2.656833 2.415430 1.212436 0.000000 5 O 3.581901 2.380976 1.346216 2.254264 0.000000 6 C 2.464193 1.546822 2.538106 3.590035 2.808491 7 C 3.815158 2.574440 3.286264 4.486708 2.950575 8 Se 5.293244 4.313698 5.028048 6.180330 4.599335 9 C 6.753887 5.532716 6.024543 7.220111 5.248014 10 H 1.018103 2.045591 2.392025 2.199604 3.726162 11 H 1.016836 2.049907 3.245062 3.568360 4.375814 12 H 2.165202 1.104296 2.118525 2.996017 2.720564 13 H 4.246020 3.214457 1.879112 2.301924 0.974789 14 H 2.518865 2.140764 3.421776 4.345005 3.877873 15 H 2.836344 2.171928 2.647240 3.557655 2.827148 16 H 4.041638 2.831252 3.742345 4.920415 3.511585 17 H 4.258425 2.868490 3.057002 4.247757 2.297944 18 H 6.868109 5.548239 5.763222 6.920072 4.793559 19 H 6.846028 5.611117 6.225427 7.435048 5.517294 20 H 7.651759 6.499327 7.008952 8.192590 6.233115 6 7 8 9 10 6 C 0.000000 7 C 1.527084 0.000000 8 Se 2.867499 1.976116 0.000000 9 C 4.351878 2.962891 1.966959 0.000000 10 H 3.321897 4.592660 6.186979 7.553325 0.000000 11 H 2.870467 4.105016 5.503109 6.965705 1.646839 12 H 2.162136 2.636027 4.522573 5.457781 2.601170 13 H 3.721844 3.874317 5.409992 5.944470 4.205966 14 H 1.097120 2.163729 3.001328 4.689666 3.518007 15 H 1.096501 2.164809 3.017035 4.612845 3.593840 16 H 2.176683 1.094780 2.538750 3.133125 4.799456 17 H 2.174725 1.092662 2.534317 2.998742 4.868613 18 H 4.507410 3.107620 2.557002 1.091757 7.569790 19 H 4.591934 3.128933 2.560856 1.091592 7.634290 20 H 5.215492 3.932196 2.508598 1.091992 8.489317 11 12 13 14 15 11 H 0.000000 12 H 2.352684 0.000000 13 H 5.109148 3.569480 0.000000 14 H 2.585340 2.632319 4.786296 0.000000 15 H 3.457452 3.046155 3.580782 1.757013 0.000000 16 H 4.107920 2.462164 4.451166 2.525074 3.080907 17 H 4.722120 2.925781 3.114393 3.077764 2.513923 18 H 7.212320 5.501467 5.359179 5.071223 4.656985 19 H 6.936153 5.326322 6.265664 4.855693 5.080852 20 H 7.844225 6.482056 6.895989 5.445387 5.371433 16 17 18 19 20 16 H 0.000000 17 H 1.784174 0.000000 18 H 3.420839 2.746324 0.000000 19 H 2.906381 3.264026 1.796555 0.000000 20 H 4.136906 4.018318 1.782291 1.782231 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 7 0 -2.874393 -1.684199 0.148053 2 6 0 -2.007804 -0.555693 0.489678 3 6 0 -2.691332 0.679287 -0.066516 4 8 0 -3.861342 0.725088 -0.381123 5 8 0 -1.868275 1.743591 -0.112712 6 6 0 -0.604858 -0.764633 -0.127367 7 6 0 0.485976 0.082777 0.523759 8 34 0 2.225544 -0.343290 -0.311349 9 6 0 3.286310 1.048649 0.586540 10 1 0 -3.849721 -1.396645 0.198852 11 1 0 -2.735577 -2.445490 0.807691 12 1 0 -1.884769 -0.390469 1.574590 13 1 0 -2.382396 2.486332 -0.479084 14 1 0 -0.365498 -1.830104 -0.021772 15 1 0 -0.648144 -0.561431 -1.204005 16 1 0 0.563238 -0.127641 1.595346 17 1 0 0.296526 1.148942 0.377776 18 1 0 2.894907 2.037312 0.338989 19 1 0 3.284183 0.891386 1.666741 20 1 0 4.306701 0.957325 0.208504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6429387 0.4293252 0.3869549 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 706.7130035294 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) = -2801.73424371 A.U. after 13 cycles Convg = 0.2246D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010124019 RMS 0.002433646 Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.77D+00 RLast= 3.40D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00101 0.00228 0.00230 0.00240 0.00490 Eigenvalues --- 0.00771 0.03433 0.03525 0.04053 0.04409 Eigenvalues --- 0.04743 0.04931 0.05045 0.05489 0.05757 Eigenvalues --- 0.07204 0.08466 0.09754 0.10239 0.11141 Eigenvalues --- 0.12505 0.13628 0.14925 0.15063 0.15850 Eigenvalues --- 0.15966 0.15989 0.16029 0.16071 0.16836 Eigenvalues --- 0.18668 0.19827 0.22047 0.22774 0.25004 Eigenvalues --- 0.27139 0.27707 0.27868 0.31556 0.31949 Eigenvalues --- 0.34330 0.34446 0.34469 0.34651 0.34752 Eigenvalues --- 0.34767 0.34823 0.34934 0.43011 0.43929 Eigenvalues --- 0.44099 0.60628 0.80983 1.036931000.00000 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: 0.671 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06856334 RMS(Int)= 0.00109859 Iteration 2 RMS(Cart)= 0.00188754 RMS(Int)= 0.00014975 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00014975 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76521 -0.00037 0.00000 -0.00302 -0.00302 2.76219 R2 1.92394 -0.00076 0.00000 -0.00143 -0.00143 1.92251 R3 1.92154 0.00015 0.00000 -0.00006 -0.00006 1.92148 R4 2.86699 0.01012 0.00000 0.01202 0.01202 2.87901 R5 2.92307 0.00430 0.00000 0.00388 0.00388 2.92695 R6 2.08682 0.00150 0.00000 0.00896 0.00896 2.09577 R7 2.29117 -0.00123 0.00000 -0.00271 -0.00271 2.28846 R8 2.54398 0.00503 0.00000 0.02108 0.02108 2.56506 R9 1.84208 0.00147 0.00000 -0.00116 -0.00116 1.84092 R10 2.88577 0.00188 0.00000 0.00369 0.00369 2.88946 R11 2.07326 -0.00034 0.00000 -0.00046 -0.00046 2.07279 R12 2.07209 -0.00072 0.00000 -0.00125 -0.00125 2.07084 R13 3.73432 0.00065 0.00000 0.00298 0.00298 3.73730 R14 2.06883 0.00015 0.00000 0.00039 0.00039 2.06922 R15 2.06483 -0.00260 0.00000 -0.00459 -0.00459 2.06024 R16 3.71701 0.00010 0.00000 0.00002 0.00002 3.71703 R17 2.06312 0.00000 0.00000 -0.00005 -0.00005 2.06307 R18 2.06281 0.00007 0.00000 0.00035 0.00035 2.06316 R19 2.06357 0.00003 0.00000 -0.00000 -0.00000 2.06356 A1 1.91545 -0.00119 0.00000 -0.00251 -0.00251 1.91293 A2 1.92314 0.00035 0.00000 0.00033 0.00033 1.92347 A3 1.88586 0.00050 0.00000 0.00475 0.00475 1.89060 A4 1.84977 0.00218 0.00000 0.02585 0.02553 1.87530 A5 1.91753 -0.00498 0.00000 -0.00710 -0.00797 1.90956 A6 1.99406 0.00022 0.00000 -0.01107 -0.01101 1.98305 A7 1.95233 0.00617 0.00000 0.03569 0.03551 1.98783 A8 1.86353 -0.00343 0.00000 -0.03270 -0.03241 1.83113 A9 1.88711 0.00025 0.00000 -0.00895 -0.00876 1.87835 A10 2.16596 0.00234 0.00000 0.01300 0.01297 2.17893 A11 1.96133 0.00724 0.00000 0.01228 0.01225 1.97357 A12 2.15462 -0.00952 0.00000 -0.02457 -0.02461 2.13002 A13 1.86798 -0.00154 0.00000 -0.01782 -0.01782 1.85016 A14 1.98541 0.00617 0.00000 0.01913 0.01904 2.00445 A15 1.86572 -0.00156 0.00000 -0.00774 -0.00763 1.85809 A16 1.90800 -0.00188 0.00000 0.00342 0.00321 1.91121 A17 1.91987 -0.00313 0.00000 -0.01636 -0.01629 1.90358 A18 1.92200 -0.00071 0.00000 0.00534 0.00514 1.92713 A19 1.85781 0.00076 0.00000 -0.00579 -0.00578 1.85203 A20 1.90602 0.00064 0.00000 0.00042 0.00040 1.90642 A21 1.94025 -0.00055 0.00000 -0.00483 -0.00484 1.93542 A22 1.93975 0.00074 0.00000 0.00627 0.00627 1.94602 A23 1.88608 -0.00038 0.00000 -0.00538 -0.00539 1.88069 A24 1.88236 -0.00057 0.00000 0.00195 0.00194 1.88430 A25 1.90768 0.00008 0.00000 0.00143 0.00144 1.90913 A26 1.70041 0.00084 0.00000 0.00091 0.00091 1.70132 A27 1.92196 0.00007 0.00000 0.00124 0.00124 1.92320 A28 1.92700 -0.00011 0.00000 -0.00157 -0.00157 1.92543 A29 1.86160 0.00016 0.00000 0.00098 0.00098 1.86258 A30 1.93280 -0.00001 0.00000 -0.00011 -0.00011 1.93269 A31 1.90947 -0.00004 0.00000 -0.00006 -0.00006 1.90941 A32 1.90959 -0.00008 0.00000 -0.00044 -0.00044 1.90915 D1 -0.62026 0.00276 0.00000 -0.00448 -0.00451 -0.62477 D2 -2.73245 -0.00317 0.00000 -0.05867 -0.05860 -2.79104 D3 1.42659 0.00009 0.00000 -0.03389 -0.03394 1.39265 D4 -2.69487 0.00266 0.00000 -0.00897 -0.00899 -2.70387 D5 1.47612 -0.00327 0.00000 -0.06315 -0.06308 1.41305 D6 -0.64803 -0.00001 0.00000 -0.03838 -0.03842 -0.68645 D7 0.31313 -0.00033 0.00000 -0.02103 -0.02148 0.29165 D8 -2.88102 0.00052 0.00000 -0.00716 -0.00752 -2.88854 D9 2.40269 -0.00157 0.00000 0.00648 0.00689 2.40957 D10 -0.79146 -0.00071 0.00000 0.02035 0.02085 -0.77062 D11 -1.81931 0.00005 0.00000 -0.00467 -0.00476 -1.82407 D12 1.26973 0.00091 0.00000 0.00920 0.00920 1.27893 D13 -2.80907 0.00354 0.00000 0.04086 0.04087 -2.76820 D14 -0.68644 0.00237 0.00000 0.02681 0.02679 -0.65965 D15 1.31783 0.00150 0.00000 0.01766 0.01760 1.33543 D16 1.42482 0.00023 0.00000 -0.00863 -0.00860 1.41622 D17 -2.73573 -0.00094 0.00000 -0.02268 -0.02269 -2.75842 D18 -0.73146 -0.00181 0.00000 -0.03183 -0.03187 -0.76334 D19 -0.62225 0.00071 0.00000 0.01634 0.01640 -0.60585 D20 1.50038 -0.00046 0.00000 0.00229 0.00232 1.50270 D21 -2.77854 -0.00133 0.00000 -0.00687 -0.00687 -2.78540 D22 3.14133 0.00003 0.00000 0.02414 0.02428 -3.11758 D23 -0.05242 0.00129 0.00000 0.03921 0.03907 -0.01335 D24 3.10050 -0.00082 0.00000 -0.02689 -0.02695 3.07355 D25 1.02102 -0.00042 0.00000 -0.01754 -0.01760 1.00342 D26 -1.10811 -0.00066 0.00000 -0.02038 -0.02044 -1.12855 D27 1.00823 -0.00072 0.00000 -0.01811 -0.01808 0.99015 D28 -1.07124 -0.00033 0.00000 -0.00876 -0.00874 -1.07998 D29 3.08282 -0.00056 0.00000 -0.01160 -0.01157 3.07124 D30 -1.03404 0.00064 0.00000 -0.00446 -0.00442 -1.03846 D31 -3.11351 0.00103 0.00000 0.00489 0.00492 -3.10859 D32 1.04054 0.00080 0.00000 0.00205 0.00209 1.04263 D33 3.02487 0.00070 0.00000 0.04943 0.04943 3.07430 D34 -1.14553 0.00019 0.00000 0.04058 0.04059 -1.10494 D35 0.91491 -0.00023 0.00000 0.04043 0.04043 0.95535 D36 -1.05471 0.00003 0.00000 -0.00442 -0.00442 -1.05913 D37 1.08502 -0.00001 0.00000 -0.00478 -0.00478 1.08024 D38 -3.12500 -0.00006 0.00000 -0.00559 -0.00559 -3.13059 Item Value Threshold Converged? Maximum Force 0.010124 0.002500 NO RMS Force 0.002434 0.001667 NO Maximum Displacement 0.283914 0.010000 NO RMS Displacement 0.068537 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461689 0.000000 3 C 2.406855 1.523508 0.000000 4 O 2.705425 2.428129 1.211003 0.000000 5 O 3.618652 2.405144 1.357371 2.247915 0.000000 6 C 2.457698 1.548874 2.575210 3.628831 2.867991 7 C 3.815064 2.593689 3.340320 4.538964 3.037727 8 Se 5.275515 4.326112 5.099198 6.251412 4.717970 9 C 6.744807 5.556980 6.121615 7.320710 5.402133 10 H 1.017347 2.041897 2.424452 2.266215 3.768396 11 H 1.016805 2.048695 3.269048 3.622699 4.406164 12 H 2.159983 1.109035 2.102583 2.987372 2.723623 13 H 4.272846 3.226137 1.876356 2.270291 0.974173 14 H 2.493245 2.136575 3.449528 4.376972 3.931817 15 H 2.840041 2.175610 2.708933 3.623350 2.909428 16 H 4.027443 2.843076 3.771476 4.947823 3.571555 17 H 4.285616 2.904725 3.135539 4.325758 2.408731 18 H 6.897373 5.597498 5.890025 7.056202 4.969740 19 H 6.807503 5.616053 6.296707 7.506069 5.651160 20 H 7.637809 6.521747 7.110417 8.299279 6.393476 6 7 8 9 10 6 C 0.000000 7 C 1.529034 0.000000 8 Se 2.870739 1.977692 0.000000 9 C 4.358789 2.965275 1.966969 0.000000 10 H 3.324795 4.604062 6.186758 7.566784 0.000000 11 H 2.832749 4.066678 5.427240 6.888919 1.649034 12 H 2.160789 2.649062 4.528233 5.463557 2.580027 13 H 3.788032 3.974756 5.565198 6.150436 4.236312 14 H 1.096874 2.153338 2.980433 4.658252 3.494984 15 H 1.095842 2.169757 3.026933 4.644717 3.621029 16 H 2.175088 1.094986 2.535950 3.107496 4.785219 17 H 2.179085 1.090232 2.535694 3.024584 4.917463 18 H 4.532015 3.113454 2.557972 1.091730 7.629055 19 H 4.581822 3.127263 2.559758 1.091779 7.611264 20 H 5.222890 3.934970 2.509410 1.091991 8.499436 11 12 13 14 15 11 H 0.000000 12 H 2.353354 0.000000 13 H 5.129869 3.552593 0.000000 14 H 2.517259 2.625326 4.845114 0.000000 15 H 3.426598 3.048862 3.686364 1.752484 0.000000 16 H 4.059448 2.468367 4.514730 2.511968 3.082133 17 H 4.715568 2.955092 3.246476 3.071102 2.524639 18 H 7.176911 5.525792 5.598357 5.060514 4.713243 19 H 6.830194 5.314500 6.441480 4.802685 5.094607 20 H 7.756491 6.485821 7.116092 5.412879 5.404422 16 17 18 19 20 16 H 0.000000 17 H 1.783274 0.000000 18 H 3.392849 2.776449 0.000000 19 H 2.874579 3.294057 1.796620 0.000000 20 H 4.113955 4.041598 1.782228 1.782105 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 7 0 -2.814644 -1.736808 0.171293 2 6 0 -2.002145 -0.558786 0.469025 3 6 0 -2.750860 0.658068 -0.059906 4 8 0 -3.925114 0.673293 -0.355584 5 8 0 -1.976161 1.770453 -0.129878 6 6 0 -0.589818 -0.740187 -0.140431 7 6 0 0.499727 0.124753 0.494168 8 34 0 2.245566 -0.327416 -0.317531 9 6 0 3.321794 1.026496 0.619284 10 1 0 -3.800621 -1.503385 0.262724 11 1 0 -2.601283 -2.485160 0.825769 12 1 0 -1.877464 -0.367721 1.554340 13 1 0 -2.556513 2.481933 -0.455456 14 1 0 -0.328794 -1.797622 -0.010698 15 1 0 -0.633098 -0.568062 -1.221804 16 1 0 0.572314 -0.065757 1.570008 17 1 0 0.315676 1.186134 0.326235 18 1 0 2.960888 2.028087 0.377551 19 1 0 3.292554 0.854760 1.697075 20 1 0 4.347629 0.914553 0.262106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6253710 0.4207767 0.3796981 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 702.9444673472 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) = -2801.73529947 A.U. after 12 cycles Convg = 0.7203D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002171454 RMS 0.000371783 Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.79D-01 RLast= 1.79D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00117 0.00229 0.00230 0.00244 0.00452 Eigenvalues --- 0.00767 0.03413 0.03606 0.04120 0.04379 Eigenvalues --- 0.04732 0.04948 0.05279 0.05492 0.05838 Eigenvalues --- 0.07254 0.08775 0.09755 0.10234 0.11161 Eigenvalues --- 0.12671 0.13648 0.14934 0.15066 0.15902 Eigenvalues --- 0.15980 0.15993 0.16043 0.16174 0.16966 Eigenvalues --- 0.19029 0.20094 0.22051 0.22743 0.24993 Eigenvalues --- 0.27553 0.27863 0.28658 0.31559 0.33616 Eigenvalues --- 0.34335 0.34418 0.34493 0.34709 0.34756 Eigenvalues --- 0.34765 0.34822 0.35013 0.42427 0.43936 Eigenvalues --- 0.44160 0.59668 0.75618 1.034931000.00000 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: 0.89228 -0.04356 -0.10379 0.15646 -0.11035 DIIS coeff's: 0.20895 Cosine: 0.798 > 0.500 Length: 1.654 GDIIS step was calculated using 6 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.04766331 RMS(Int)= 0.00164643 Iteration 2 RMS(Cart)= 0.00215454 RMS(Int)= 0.00002423 Iteration 3 RMS(Cart)= 0.00000517 RMS(Int)= 0.00002403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002403 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76219 -0.00076 0.00216 -0.00081 0.00135 2.76354 R2 1.92251 0.00017 0.00036 0.00034 0.00070 1.92321 R3 1.92148 -0.00019 0.00047 -0.00021 0.00026 1.92174 R4 2.87901 0.00086 0.00195 0.00137 0.00332 2.88233 R5 2.92695 0.00040 -0.00325 0.00028 -0.00297 2.92398 R6 2.09577 -0.00019 -0.00000 -0.00082 -0.00082 2.09495 R7 2.28846 0.00044 -0.00004 0.00043 0.00039 2.28886 R8 2.56506 -0.00217 0.00034 -0.00306 -0.00272 2.56234 R9 1.84092 0.00178 0.00012 0.00141 0.00154 1.84245 R10 2.88946 -0.00007 0.00033 0.00003 0.00036 2.88981 R11 2.07279 -0.00004 0.00037 -0.00002 0.00035 2.07314 R12 2.07084 -0.00016 -0.00043 -0.00032 -0.00075 2.07009 R13 3.73730 0.00002 0.00009 0.00018 0.00026 3.73756 R14 2.06922 -0.00001 -0.00005 -0.00006 -0.00012 2.06911 R15 2.06024 -0.00006 -0.00000 -0.00013 -0.00013 2.06011 R16 3.71703 0.00001 -0.00004 0.00013 0.00009 3.71712 R17 2.06307 -0.00001 -0.00002 -0.00002 -0.00004 2.06303 R18 2.06316 -0.00002 0.00003 -0.00007 -0.00004 2.06312 R19 2.06356 0.00001 -0.00000 0.00001 0.00001 2.06357 A1 1.91293 0.00006 -0.00208 -0.00065 -0.00272 1.91022 A2 1.92347 -0.00036 -0.00236 -0.00081 -0.00315 1.92031 A3 1.89060 0.00008 -0.00276 -0.00056 -0.00329 1.88732 A4 1.87530 -0.00030 -0.00402 -0.00154 -0.00556 1.86974 A5 1.90956 -0.00005 0.00065 0.00108 0.00164 1.91120 A6 1.98305 0.00010 -0.00215 -0.00057 -0.00268 1.98036 A7 1.98783 0.00060 0.00661 0.00212 0.00871 1.99654 A8 1.83113 -0.00036 -0.00286 -0.00158 -0.00434 1.82679 A9 1.87835 0.00003 0.00168 0.00044 0.00215 1.88051 A10 2.17893 -0.00039 -0.00401 -0.00276 -0.00670 2.17223 A11 1.97357 0.00004 0.00439 0.00134 0.00581 1.97938 A12 2.13002 0.00034 -0.00027 0.00133 0.00113 2.13115 A13 1.85016 -0.00045 -0.00104 -0.00020 -0.00124 1.84892 A14 2.00445 0.00068 -0.00121 0.00242 0.00121 2.00566 A15 1.85809 -0.00026 0.00184 -0.00228 -0.00043 1.85766 A16 1.91121 -0.00029 -0.00036 -0.00108 -0.00145 1.90977 A17 1.90358 -0.00020 -0.00172 -0.00078 -0.00250 1.90108 A18 1.92713 -0.00007 0.00056 0.00149 0.00204 1.92918 A19 1.85203 0.00010 0.00110 -0.00010 0.00101 1.85303 A20 1.90642 -0.00002 0.00042 -0.00007 0.00036 1.90678 A21 1.93542 -0.00001 0.00020 -0.00005 0.00015 1.93556 A22 1.94602 0.00014 -0.00032 0.00096 0.00063 1.94666 A23 1.88069 0.00000 -0.00063 -0.00007 -0.00070 1.87998 A24 1.88430 -0.00008 -0.00017 -0.00064 -0.00080 1.88350 A25 1.90913 -0.00004 0.00048 -0.00019 0.00029 1.90942 A26 1.70132 0.00010 0.00012 0.00025 0.00037 1.70169 A27 1.92320 0.00000 0.00029 -0.00009 0.00019 1.92339 A28 1.92543 0.00005 -0.00017 0.00034 0.00017 1.92560 A29 1.86258 -0.00011 -0.00007 -0.00040 -0.00046 1.86211 A30 1.93269 0.00001 0.00003 0.00004 0.00006 1.93275 A31 1.90941 0.00004 -0.00004 0.00011 0.00007 1.90948 A32 1.90915 0.00001 -0.00003 -0.00002 -0.00005 1.90910 D1 -0.62477 0.00031 -0.04240 0.00484 -0.03755 -0.66232 D2 -2.79104 -0.00019 -0.04824 0.00255 -0.04570 -2.83674 D3 1.39265 -0.00026 -0.04940 0.00160 -0.04783 1.34482 D4 -2.70387 0.00040 -0.03639 0.00642 -0.02994 -2.73381 D5 1.41305 -0.00011 -0.04223 0.00414 -0.03809 1.37496 D6 -0.68645 -0.00018 -0.04340 0.00319 -0.04022 -0.72667 D7 0.29165 -0.00002 0.09747 -0.00231 0.09512 0.38677 D8 -2.88854 -0.00011 0.10768 -0.00492 0.10272 -2.78582 D9 2.40957 0.00008 0.09941 -0.00068 0.09879 2.50836 D10 -0.77062 -0.00001 0.10962 -0.00329 0.10638 -0.66423 D11 -1.82407 0.00021 0.10328 -0.00004 0.10325 -1.72082 D12 1.27893 0.00011 0.11349 -0.00265 0.11084 1.38977 D13 -2.76820 -0.00004 -0.02517 -0.00793 -0.03311 -2.80131 D14 -0.65965 -0.00006 -0.02678 -0.00905 -0.03583 -0.69548 D15 1.33543 -0.00022 -0.02470 -0.01088 -0.03558 1.29985 D16 1.41622 -0.00001 -0.02484 -0.00815 -0.03300 1.38322 D17 -2.75842 -0.00003 -0.02645 -0.00927 -0.03572 -2.79414 D18 -0.76334 -0.00019 -0.02437 -0.01109 -0.03547 -0.79880 D19 -0.60585 0.00007 -0.02634 -0.00768 -0.03402 -0.63987 D20 1.50270 0.00005 -0.02796 -0.00880 -0.03674 1.46596 D21 -2.78540 -0.00011 -0.02587 -0.01063 -0.03649 -2.82189 D22 -3.11758 0.00013 -0.00615 0.00052 -0.00563 -3.12321 D23 -0.01335 0.00002 0.00366 -0.00210 0.00156 -0.01179 D24 3.07355 -0.00007 -0.00044 -0.01531 -0.01576 3.05779 D25 1.00342 -0.00005 -0.00005 -0.01516 -0.01521 0.98821 D26 -1.12855 -0.00009 -0.00057 -0.01555 -0.01613 -1.14467 D27 0.99015 -0.00004 -0.00078 -0.01341 -0.01418 0.97597 D28 -1.07998 -0.00002 -0.00038 -0.01325 -0.01363 -1.09361 D29 3.07124 -0.00006 -0.00091 -0.01364 -0.01455 3.05669 D30 -1.03846 0.00001 -0.00142 -0.01368 -0.01510 -1.05356 D31 -3.10859 0.00002 -0.00102 -0.01353 -0.01455 -3.12313 D32 1.04263 -0.00002 -0.00155 -0.01392 -0.01547 1.02717 D33 3.07430 0.00018 0.01460 0.03897 0.05357 3.12787 D34 -1.10494 0.00015 0.01470 0.03884 0.05354 -1.05141 D35 0.95535 0.00006 0.01484 0.03824 0.05307 1.00842 D36 -1.05913 -0.00003 -0.00240 -0.00310 -0.00551 -1.06464 D37 1.08024 0.00001 -0.00229 -0.00289 -0.00518 1.07506 D38 -3.13059 -0.00001 -0.00247 -0.00296 -0.00543 -3.13601 Item Value Threshold Converged? Maximum Force 0.002171 0.002500 YES RMS Force 0.000372 0.001667 YES Maximum Displacement 0.158833 0.010000 NO RMS Displacement 0.047827 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462405 0.000000 3 C 2.403936 1.525264 0.000000 4 O 2.709562 2.425714 1.211210 0.000000 5 O 3.603482 2.410057 1.355931 2.247511 0.000000 6 C 2.458397 1.547304 2.582631 3.656838 2.842384 7 C 3.822228 2.593524 3.330968 4.535067 3.014637 8 Se 5.278250 4.324912 5.106109 6.281194 4.692662 9 C 6.745370 5.556583 6.136448 7.343054 5.421097 10 H 1.017718 2.040935 2.429817 2.270789 3.771651 11 H 1.016943 2.047280 3.271313 3.623608 4.407210 12 H 2.158424 1.108599 2.100406 2.945213 2.777690 13 H 4.257617 3.230076 1.874850 2.269105 0.974985 14 H 2.506737 2.135010 3.460316 4.411439 3.910022 15 H 2.822111 2.172872 2.730195 3.688015 2.867128 16 H 4.042992 2.837178 3.742710 4.906787 3.554344 17 H 4.290955 2.912737 3.128361 4.320096 2.389399 18 H 6.918709 5.618157 5.926486 7.101216 5.010138 19 H 6.788049 5.595768 6.289415 7.491455 5.672413 20 H 7.636669 6.520860 7.129778 8.332915 6.410151 6 7 8 9 10 6 C 0.000000 7 C 1.529223 0.000000 8 Se 2.871358 1.977830 0.000000 9 C 4.361059 2.965897 1.967014 0.000000 10 H 3.330295 4.606173 6.191854 7.566081 0.000000 11 H 2.813166 4.068984 5.407171 6.867134 1.647487 12 H 2.160730 2.662140 4.529955 5.461738 2.558796 13 H 3.775018 3.955739 5.553184 6.180869 4.238859 14 H 1.097057 2.151796 2.971316 4.635185 3.507557 15 H 1.095446 2.171105 3.037533 4.673236 3.625111 16 H 2.175314 1.094925 2.535464 3.076553 4.781541 17 H 2.179649 1.090163 2.535127 3.053943 4.922553 18 H 4.552393 3.117390 2.558148 1.091707 7.652616 19 H 4.566922 3.125146 2.559917 1.091756 7.583174 20 H 5.224895 3.935339 2.509074 1.091997 8.499439 11 12 13 14 15 11 H 0.000000 12 H 2.359372 0.000000 13 H 5.130479 3.591072 0.000000 14 H 2.494572 2.609618 4.834812 0.000000 15 H 3.382525 3.051756 3.668447 1.752978 0.000000 16 H 4.082556 2.469376 4.489976 2.515267 3.083118 17 H 4.723991 2.992000 3.228237 3.069927 2.521391 18 H 7.178448 5.545398 5.650999 5.057028 4.764463 19 H 6.792200 5.292497 6.468969 4.757772 5.104541 20 H 7.727168 6.481122 7.148384 5.388229 5.434205 16 17 18 19 20 16 H 0.000000 17 H 1.783351 0.000000 18 H 3.355588 2.809441 0.000000 19 H 2.839108 3.331687 1.796622 0.000000 20 H 4.087026 4.066541 1.782259 1.782057 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 7 0 -2.814492 -1.738933 0.141292 2 6 0 -1.999100 -0.567261 0.459012 3 6 0 -2.756790 0.657145 -0.044143 4 8 0 -3.951393 0.690651 -0.241200 5 8 0 -1.966347 1.744461 -0.221609 6 6 0 -0.587215 -0.739893 -0.150029 7 6 0 0.494397 0.145991 0.469525 8 34 0 2.247865 -0.317564 -0.319323 9 6 0 3.328801 0.996597 0.667441 10 1 0 -3.797736 -1.514648 0.277961 11 1 0 -2.575958 -2.508019 0.762406 12 1 0 -1.878790 -0.395165 1.547543 13 1 0 -2.557285 2.458477 -0.524214 14 1 0 -0.312507 -1.791860 -0.003620 15 1 0 -0.636463 -0.585369 -1.233403 16 1 0 0.561523 -0.017434 1.550102 17 1 0 0.307292 1.202013 0.273915 18 1 0 2.993169 2.009652 0.437451 19 1 0 3.272229 0.804914 1.740748 20 1 0 4.359924 0.870780 0.330673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6571760 0.4193589 0.3791161 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 703.0272702563 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) = -2801.73532584 A.U. after 12 cycles Convg = 0.7333D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001715661 RMS 0.000376448 Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 3.09D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00108 0.00229 0.00230 0.00238 0.00438 Eigenvalues --- 0.00756 0.03412 0.03621 0.04156 0.04365 Eigenvalues --- 0.04731 0.04964 0.05399 0.05577 0.05813 Eigenvalues --- 0.07291 0.08739 0.09752 0.10236 0.11149 Eigenvalues --- 0.12681 0.13653 0.14937 0.15066 0.15896 Eigenvalues --- 0.15994 0.15997 0.16055 0.16195 0.16973 Eigenvalues --- 0.18916 0.20235 0.22126 0.22696 0.25030 Eigenvalues --- 0.27725 0.27882 0.30186 0.31280 0.33817 Eigenvalues --- 0.34346 0.34466 0.34676 0.34749 0.34767 Eigenvalues --- 0.34814 0.34894 0.35191 0.42065 0.43939 Eigenvalues --- 0.44130 0.55398 0.67712 1.032701000.00000 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: 1.38371 -0.01162 -0.08555 0.11926 -0.20546 DIIS coeff's: 0.05221 -0.25255 Cosine: 0.906 > 0.500 Length: 2.255 GDIIS step was calculated using 7 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.04088364 RMS(Int)= 0.00147462 Iteration 2 RMS(Cart)= 0.00205533 RMS(Int)= 0.00002970 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00002959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002959 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76354 -0.00080 -0.00302 -0.00090 -0.00392 2.75962 R2 1.92321 0.00003 -0.00040 0.00013 -0.00027 1.92294 R3 1.92174 -0.00006 -0.00057 0.00003 -0.00054 1.92120 R4 2.88233 0.00084 0.00072 0.00006 0.00078 2.88311 R5 2.92398 0.00010 0.00449 -0.00159 0.00290 2.92688 R6 2.09495 0.00041 0.00026 0.00079 0.00105 2.09600 R7 2.28886 0.00045 -0.00000 0.00050 0.00050 2.28936 R8 2.56234 -0.00172 0.00015 -0.00217 -0.00202 2.56032 R9 1.84245 0.00119 0.00082 0.00048 0.00130 1.84375 R10 2.88981 -0.00010 -0.00005 -0.00046 -0.00051 2.88930 R11 2.07314 0.00003 -0.00047 0.00018 -0.00029 2.07285 R12 2.07009 -0.00001 0.00010 0.00021 0.00031 2.07040 R13 3.73756 0.00000 0.00028 0.00005 0.00034 3.73789 R14 2.06911 0.00009 0.00006 0.00019 0.00024 2.06935 R15 2.06011 -0.00029 -0.00055 -0.00028 -0.00082 2.05929 R16 3.71712 -0.00002 0.00008 -0.00006 0.00002 3.71714 R17 2.06303 -0.00001 0.00001 -0.00005 -0.00005 2.06298 R18 2.06312 0.00003 -0.00003 0.00010 0.00007 2.06319 R19 2.06357 0.00000 0.00002 -0.00002 -0.00001 2.06357 A1 1.91022 -0.00020 0.00169 -0.00019 0.00147 1.91169 A2 1.92031 -0.00020 0.00204 -0.00012 0.00191 1.92222 A3 1.88732 0.00015 0.00307 0.00036 0.00339 1.89071 A4 1.86974 -0.00049 0.00650 -0.00070 0.00572 1.87546 A5 1.91120 -0.00047 -0.00171 -0.00084 -0.00260 1.90860 A6 1.98036 0.00025 0.00050 0.00188 0.00234 1.98271 A7 1.99654 0.00124 -0.00241 0.00269 0.00027 1.99681 A8 1.82679 -0.00034 -0.00063 -0.00270 -0.00339 1.82339 A9 1.88051 -0.00013 -0.00200 -0.00022 -0.00222 1.87829 A10 2.17223 -0.00040 0.00462 -0.00050 0.00399 2.17622 A11 1.97938 0.00066 -0.00277 -0.00037 -0.00326 1.97612 A12 2.13115 -0.00028 -0.00185 0.00072 -0.00126 2.12989 A13 1.84892 -0.00023 -0.00082 -0.00073 -0.00155 1.84737 A14 2.00566 0.00088 0.00424 0.00224 0.00647 2.01213 A15 1.85766 -0.00016 -0.00347 -0.00029 -0.00376 1.85390 A16 1.90977 -0.00041 0.00031 -0.00215 -0.00189 1.90788 A17 1.90108 -0.00047 -0.00038 -0.00075 -0.00111 1.89998 A18 1.92918 -0.00004 0.00056 0.00085 0.00137 1.93055 A19 1.85303 0.00013 -0.00183 -0.00011 -0.00195 1.85109 A20 1.90678 -0.00018 -0.00031 -0.00092 -0.00124 1.90554 A21 1.93556 0.00007 -0.00057 0.00021 -0.00036 1.93520 A22 1.94666 0.00012 0.00123 0.00089 0.00211 1.94877 A23 1.87998 -0.00004 0.00018 -0.00096 -0.00078 1.87920 A24 1.88350 0.00004 -0.00008 0.00090 0.00081 1.88431 A25 1.90942 -0.00003 -0.00046 -0.00016 -0.00062 1.90880 A26 1.70169 -0.00011 0.00017 -0.00072 -0.00055 1.70115 A27 1.92339 0.00012 -0.00021 0.00094 0.00073 1.92412 A28 1.92560 -0.00007 0.00020 -0.00063 -0.00043 1.92517 A29 1.86211 -0.00007 -0.00012 -0.00029 -0.00042 1.86169 A30 1.93275 -0.00000 0.00003 -0.00006 -0.00003 1.93272 A31 1.90948 -0.00001 0.00012 -0.00016 -0.00005 1.90943 A32 1.90910 0.00004 -0.00001 0.00020 0.00019 1.90928 D1 -0.66232 0.00050 0.04608 -0.00229 0.04377 -0.61855 D2 -2.83674 -0.00042 0.04597 -0.00462 0.04137 -2.79537 D3 1.34482 -0.00009 0.04946 -0.00499 0.04449 1.38931 D4 -2.73381 0.00055 0.04015 -0.00254 0.03756 -2.69624 D5 1.37496 -0.00037 0.04003 -0.00488 0.03516 1.41012 D6 -0.72667 -0.00004 0.04352 -0.00525 0.03828 -0.68838 D7 0.38677 0.00022 -0.10133 0.00919 -0.09215 0.29462 D8 -2.78582 -0.00036 -0.11126 0.00385 -0.10740 -2.89322 D9 2.50836 0.00006 -0.10050 0.00934 -0.09114 2.41721 D10 -0.66423 -0.00052 -0.11042 0.00399 -0.10639 -0.77063 D11 -1.72082 0.00034 -0.10463 0.00876 -0.09590 -1.81672 D12 1.38977 -0.00023 -0.11456 0.00341 -0.11115 1.27862 D13 -2.80131 0.00021 0.02396 -0.00263 0.02136 -2.77995 D14 -0.69548 0.00005 0.02365 -0.00240 0.02126 -0.67422 D15 1.29985 -0.00007 0.01985 -0.00371 0.01615 1.31600 D16 1.38322 0.00035 0.01862 -0.00292 0.01571 1.39893 D17 -2.79414 0.00019 0.01831 -0.00269 0.01561 -2.77853 D18 -0.79880 0.00007 0.01450 -0.00400 0.01050 -0.78830 D19 -0.63987 0.00014 0.02220 -0.00098 0.02122 -0.61865 D20 1.46596 -0.00001 0.02189 -0.00075 0.02111 1.48707 D21 -2.82189 -0.00014 0.01808 -0.00207 0.01601 -2.80589 D22 -3.12321 0.00052 0.00757 0.00652 0.01412 -3.10909 D23 -0.01179 -0.00004 -0.00183 0.00129 -0.00057 -0.01236 D24 3.05779 -0.00007 -0.00667 0.00043 -0.00625 3.05154 D25 0.98821 0.00004 -0.00635 0.00206 -0.00429 0.98391 D26 -1.14467 -0.00006 -0.00622 0.00150 -0.00473 -1.14940 D27 0.97597 -0.00011 -0.00472 -0.00012 -0.00485 0.97112 D28 -1.09361 0.00000 -0.00440 0.00151 -0.00290 -1.09651 D29 3.05669 -0.00009 -0.00427 0.00095 -0.00333 3.05336 D30 -1.05356 0.00003 -0.00261 -0.00003 -0.00263 -1.05618 D31 -3.12313 0.00014 -0.00229 0.00160 -0.00067 -3.12381 D32 1.02717 0.00004 -0.00216 0.00104 -0.00110 1.02606 D33 3.12787 0.00006 0.00214 0.00322 0.00536 3.13323 D34 -1.05141 0.00002 0.00138 0.00237 0.00375 -1.04766 D35 1.00842 -0.00001 0.00089 0.00215 0.00304 1.01146 D36 -1.06464 -0.00001 0.00141 -0.00419 -0.00278 -1.06742 D37 1.07506 0.00001 0.00143 -0.00405 -0.00262 1.07244 D38 -3.13601 -0.00002 0.00146 -0.00433 -0.00287 -3.13889 Item Value Threshold Converged? Maximum Force 0.001716 0.002500 YES RMS Force 0.000376 0.001667 YES Maximum Displacement 0.178064 0.010000 NO RMS Displacement 0.041200 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460329 0.000000 3 C 2.407681 1.525677 0.000000 4 O 2.704924 2.428820 1.211477 0.000000 5 O 3.618475 2.406972 1.354861 2.246010 0.000000 6 C 2.455744 1.548839 2.584496 3.638417 2.882615 7 C 3.819249 2.599934 3.347677 4.546656 3.048825 8 Se 5.268481 4.327882 5.119343 6.272916 4.756153 9 C 6.737281 5.562344 6.160499 7.363510 5.469672 10 H 1.017577 2.040009 2.421376 2.260182 3.763192 11 H 1.016657 2.046532 3.268095 3.618882 4.404645 12 H 2.158643 1.109156 2.098510 2.979659 2.719455 13 H 4.271853 3.227763 1.873366 2.265625 0.975673 14 H 2.492463 2.133367 3.457474 4.386219 3.943921 15 H 2.825975 2.172954 2.726497 3.641035 2.942527 16 H 4.034447 2.842825 3.760694 4.937517 3.554405 17 H 4.298105 2.923814 3.154866 4.345189 2.432234 18 H 6.920721 5.629748 5.958484 7.132703 5.064356 19 H 6.772988 5.597709 6.310789 7.520583 5.696822 20 H 7.626446 6.525603 7.152810 8.346924 6.467824 6 7 8 9 10 6 C 0.000000 7 C 1.528953 0.000000 8 Se 2.870078 1.978008 0.000000 9 C 4.359769 2.965329 1.967026 0.000000 10 H 3.323484 4.608230 6.182857 7.566038 0.000000 11 H 2.828320 4.072066 5.412114 6.862364 1.649163 12 H 2.160798 2.662171 4.530440 5.460662 2.576645 13 H 3.805985 3.988535 5.613336 6.235716 4.228290 14 H 1.096905 2.150630 2.965941 4.629111 3.494238 15 H 1.095609 2.171981 3.038507 4.675724 3.610654 16 H 2.174911 1.095053 2.535074 3.073091 4.788165 17 H 2.180583 1.089727 2.535655 3.055565 4.932581 18 H 4.554592 3.118850 2.558717 1.091682 7.661364 19 H 4.562602 3.122603 2.559616 1.091794 7.582108 20 H 5.223364 3.934733 2.508738 1.091993 8.495744 11 12 13 14 15 11 H 0.000000 12 H 2.351134 0.000000 13 H 5.126603 3.545590 0.000000 14 H 2.509612 2.615513 4.861331 0.000000 15 H 3.409038 3.049456 3.726200 1.751705 0.000000 16 H 4.072737 2.471410 4.497545 2.514844 3.083697 17 H 4.731048 2.990342 3.271067 3.069542 2.523605 18 H 7.180559 5.546516 5.713865 5.054619 4.770392 19 H 6.775941 5.288850 6.502656 4.749266 5.103937 20 H 7.722599 6.479812 7.212204 5.380923 5.437018 16 17 18 19 20 16 H 0.000000 17 H 1.782711 0.000000 18 H 3.353999 2.813352 0.000000 19 H 2.833319 3.331388 1.796612 0.000000 20 H 4.083205 4.068532 1.782206 1.782203 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 7 0 -2.794407 -1.747347 0.185190 2 6 0 -1.996832 -0.557317 0.468501 3 6 0 -2.768929 0.647654 -0.060275 4 8 0 -3.947387 0.642263 -0.341134 5 8 0 -2.016489 1.771601 -0.139174 6 6 0 -0.583441 -0.729567 -0.141056 7 6 0 0.501635 0.161915 0.463565 8 34 0 2.251335 -0.319507 -0.323392 9 6 0 3.340500 0.998257 0.649442 10 1 0 -3.782860 -1.524800 0.279506 11 1 0 -2.568404 -2.485715 0.846496 12 1 0 -1.872725 -0.353442 1.551671 13 1 0 -2.616694 2.472287 -0.456555 14 1 0 -0.307901 -1.779619 0.016010 15 1 0 -0.637328 -0.589433 -1.226329 16 1 0 0.571505 0.012037 1.546060 17 1 0 0.318221 1.215806 0.255771 18 1 0 3.012475 2.011202 0.408379 19 1 0 3.281741 0.818507 1.724734 20 1 0 4.370851 0.861292 0.314678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6410135 0.4176328 0.3776900 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 702.2117298573 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) = -2801.73534120 A.U. after 12 cycles Convg = 0.6699D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000799282 RMS 0.000218531 Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.41D+00 RLast= 2.73D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00113 0.00225 0.00230 0.00254 0.00406 Eigenvalues --- 0.00749 0.03361 0.03649 0.03943 0.04259 Eigenvalues --- 0.04710 0.04966 0.05407 0.05541 0.05798 Eigenvalues --- 0.07131 0.08840 0.09748 0.10237 0.11123 Eigenvalues --- 0.12697 0.13669 0.14936 0.15067 0.15896 Eigenvalues --- 0.15984 0.15997 0.16034 0.16159 0.17024 Eigenvalues --- 0.18569 0.20280 0.22056 0.22666 0.25029 Eigenvalues --- 0.27625 0.27825 0.29363 0.31495 0.33874 Eigenvalues --- 0.34326 0.34460 0.34604 0.34751 0.34764 Eigenvalues --- 0.34813 0.34946 0.35311 0.41232 0.43928 Eigenvalues --- 0.44044 0.48611 0.65466 1.031131000.00000 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: 0.99305 0.01582 -0.14397 0.02382 -0.18437 DIIS coeff's: 0.19033 -0.13768 0.24301 Cosine: 0.892 > 0.500 Length: 2.281 GDIIS step was calculated using 8 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.04659771 RMS(Int)= 0.00210634 Iteration 2 RMS(Cart)= 0.00281150 RMS(Int)= 0.00002415 Iteration 3 RMS(Cart)= 0.00000846 RMS(Int)= 0.00002359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002359 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75962 0.00002 0.00269 0.00037 0.00306 2.76269 R2 1.92294 0.00000 0.00053 -0.00010 0.00043 1.92338 R3 1.92120 -0.00004 0.00054 -0.00001 0.00054 1.92174 R4 2.88311 -0.00038 0.00180 0.00035 0.00216 2.88527 R5 2.92688 -0.00016 -0.00365 -0.00057 -0.00422 2.92266 R6 2.09600 -0.00004 -0.00112 0.00065 -0.00048 2.09552 R7 2.28936 0.00022 0.00027 0.00015 0.00043 2.28979 R8 2.56032 -0.00057 -0.00209 -0.00053 -0.00262 2.55770 R9 1.84375 0.00051 0.00068 0.00052 0.00120 1.84495 R10 2.88930 -0.00028 -0.00005 -0.00037 -0.00043 2.88887 R11 2.07285 0.00001 0.00044 0.00007 0.00051 2.07336 R12 2.07040 0.00007 -0.00043 0.00016 -0.00027 2.07013 R13 3.73789 -0.00002 -0.00019 0.00004 -0.00015 3.73774 R14 2.06935 -0.00001 -0.00010 0.00007 -0.00003 2.06932 R15 2.05929 0.00033 0.00042 0.00025 0.00067 2.05996 R16 3.71714 -0.00001 -0.00005 -0.00002 -0.00007 3.71707 R17 2.06298 -0.00000 -0.00002 -0.00000 -0.00002 2.06296 R18 2.06319 -0.00000 -0.00001 0.00002 0.00001 2.06321 R19 2.06357 0.00001 0.00001 0.00001 0.00002 2.06359 A1 1.91169 0.00022 -0.00217 -0.00022 -0.00238 1.90931 A2 1.92222 -0.00011 -0.00276 -0.00022 -0.00296 1.91926 A3 1.89071 -0.00004 -0.00366 -0.00007 -0.00370 1.88701 A4 1.87546 0.00017 -0.00681 -0.00019 -0.00698 1.86848 A5 1.90860 0.00033 0.00104 0.00051 0.00152 1.91012 A6 1.98271 -0.00007 -0.00171 -0.00039 -0.00208 1.98063 A7 1.99681 -0.00067 0.00408 0.00089 0.00497 2.00178 A8 1.82339 0.00008 0.00019 -0.00085 -0.00058 1.82281 A9 1.87829 0.00013 0.00308 -0.00002 0.00308 1.88137 A10 2.17622 0.00006 -0.00575 -0.00109 -0.00674 2.16948 A11 1.97612 -0.00080 0.00389 0.00100 0.00499 1.98111 A12 2.12989 0.00075 0.00191 0.00010 0.00212 2.13201 A13 1.84737 0.00009 0.00055 0.00070 0.00125 1.84862 A14 2.01213 -0.00066 -0.00313 -0.00064 -0.00376 2.00837 A15 1.85390 0.00022 0.00283 0.00080 0.00363 1.85753 A16 1.90788 0.00027 -0.00068 0.00050 -0.00015 1.90773 A17 1.89998 0.00029 -0.00054 -0.00032 -0.00087 1.89910 A18 1.93055 0.00004 0.00020 -0.00014 0.00008 1.93063 A19 1.85109 -0.00011 0.00177 -0.00014 0.00164 1.85272 A20 1.90554 -0.00004 0.00053 -0.00028 0.00024 1.90579 A21 1.93520 0.00006 0.00078 0.00010 0.00088 1.93608 A22 1.94877 -0.00005 -0.00103 0.00027 -0.00076 1.94801 A23 1.87920 0.00001 -0.00013 -0.00045 -0.00058 1.87862 A24 1.88431 0.00006 -0.00054 0.00034 -0.00020 1.88412 A25 1.90880 -0.00003 0.00038 0.00001 0.00038 1.90918 A26 1.70115 0.00003 0.00013 0.00013 0.00026 1.70140 A27 1.92412 0.00003 0.00018 0.00023 0.00041 1.92454 A28 1.92517 -0.00004 -0.00000 -0.00033 -0.00033 1.92483 A29 1.86169 -0.00001 -0.00027 0.00013 -0.00014 1.86155 A30 1.93272 0.00001 0.00008 0.00005 0.00013 1.93284 A31 1.90943 -0.00000 -0.00001 -0.00003 -0.00004 1.90939 A32 1.90928 0.00001 0.00001 -0.00005 -0.00004 1.90925 D1 -0.61855 -0.00022 -0.04721 0.00154 -0.04566 -0.66420 D2 -2.79537 0.00029 -0.04844 0.00025 -0.04821 -2.84358 D3 1.38931 -0.00006 -0.05199 0.00017 -0.05185 1.33746 D4 -2.69624 -0.00024 -0.03981 0.00190 -0.03788 -2.73413 D5 1.41012 0.00027 -0.04105 0.00060 -0.04044 1.36968 D6 -0.68838 -0.00008 -0.04459 0.00053 -0.04408 -0.73246 D7 0.29462 -0.00002 0.11496 0.00192 0.11687 0.41149 D8 -2.89322 0.00016 0.12501 0.00210 0.12709 -2.76614 D9 2.41721 0.00008 0.11391 0.00300 0.11694 2.53415 D10 -0.77063 0.00027 0.12396 0.00318 0.12715 -0.64347 D11 -1.81672 -0.00006 0.12005 0.00290 0.12295 -1.69377 D12 1.27862 0.00012 0.13010 0.00308 0.13317 1.41179 D13 -2.77995 -0.00029 -0.03430 -0.00062 -0.03493 -2.81488 D14 -0.67422 -0.00017 -0.03491 -0.00084 -0.03575 -0.70998 D15 1.31600 -0.00006 -0.03169 -0.00036 -0.03205 1.28395 D16 1.39893 -0.00029 -0.02905 -0.00135 -0.03040 1.36853 D17 -2.77853 -0.00017 -0.02966 -0.00157 -0.03122 -2.80975 D18 -0.78830 -0.00006 -0.02643 -0.00109 -0.02752 -0.81583 D19 -0.61865 -0.00009 -0.03378 -0.00079 -0.03457 -0.65323 D20 1.48707 0.00003 -0.03439 -0.00102 -0.03539 1.45168 D21 -2.80589 0.00014 -0.03117 -0.00053 -0.03170 -2.83758 D22 -3.10909 -0.00006 -0.01027 0.00240 -0.00788 -3.11697 D23 -0.01236 0.00009 -0.00073 0.00254 0.00182 -0.01054 D24 3.05154 0.00009 0.00252 0.00419 0.00671 3.05825 D25 0.98391 0.00007 0.00187 0.00487 0.00674 0.99066 D26 -1.14940 0.00010 0.00156 0.00460 0.00616 -1.14324 D27 0.97112 0.00002 0.00132 0.00382 0.00515 0.97627 D28 -1.09651 0.00000 0.00068 0.00450 0.00518 -1.09133 D29 3.05336 0.00003 0.00036 0.00423 0.00459 3.05796 D30 -1.05618 -0.00003 -0.00062 0.00426 0.00364 -1.05254 D31 -3.12381 -0.00005 -0.00126 0.00493 0.00367 -3.12014 D32 1.02606 -0.00002 -0.00157 0.00466 0.00309 1.02915 D33 3.13323 -0.00003 0.01043 -0.00037 0.01007 -3.13989 D34 -1.04766 0.00002 0.01161 -0.00068 0.01092 -1.03673 D35 1.01146 0.00002 0.01169 -0.00074 0.01096 1.02241 D36 -1.06742 -0.00001 -0.00193 -0.00132 -0.00326 -1.07067 D37 1.07244 0.00001 -0.00171 -0.00133 -0.00305 1.06939 D38 -3.13889 -0.00001 -0.00186 -0.00149 -0.00335 3.14095 Item Value Threshold Converged? Maximum Force 0.000799 0.002500 YES RMS Force 0.000219 0.001667 YES Maximum Displacement 0.211076 0.010000 NO RMS Displacement 0.046231 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461950 0.000000 3 C 2.403722 1.526819 0.000000 4 O 2.711552 2.425822 1.211703 0.000000 5 O 3.598489 2.410754 1.353476 2.246286 0.000000 6 C 2.456518 1.546607 2.587698 3.666315 2.843228 7 C 3.823816 2.594755 3.330401 4.535429 3.013123 8 Se 5.276317 4.324457 5.108446 6.288274 4.692827 9 C 6.744323 5.557092 6.140847 7.348602 5.430335 10 H 1.017807 2.039975 2.428568 2.268785 3.767334 11 H 1.016940 2.046155 3.271123 3.622108 4.405038 12 H 2.158444 1.108902 2.098860 2.932576 2.786086 13 H 4.254384 3.231733 1.873472 2.267819 0.976307 14 H 2.509902 2.134393 3.466428 4.422880 3.911032 15 H 2.810818 2.170774 2.740958 3.708517 2.872130 16 H 4.051458 2.840733 3.739961 4.900733 3.552481 17 H 4.290952 2.915059 3.127217 4.319422 2.388374 18 H 6.926077 5.627522 5.939637 7.115911 5.028215 19 H 6.780694 5.588791 6.285099 7.484735 5.676294 20 H 7.633981 6.520649 7.135728 8.341564 6.420932 6 7 8 9 10 6 C 0.000000 7 C 1.528726 0.000000 8 Se 2.870079 1.977928 0.000000 9 C 4.359883 2.965575 1.966988 0.000000 10 H 3.329195 4.606831 6.190153 7.565304 0.000000 11 H 2.807936 4.072002 5.404021 6.864294 1.647373 12 H 2.160998 2.669768 4.534413 5.466254 2.555430 13 H 3.780904 3.955914 5.558401 6.193526 4.234867 14 H 1.097177 2.149986 2.968092 4.626266 3.510147 15 H 1.095466 2.171730 3.036598 4.678620 3.618182 16 H 2.175332 1.095037 2.534516 3.066632 4.787283 17 H 2.180114 1.090082 2.535662 3.061952 4.922293 18 H 4.559449 3.121346 2.558999 1.091672 7.660895 19 H 4.558222 3.120916 2.559323 1.091802 7.575112 20 H 5.223365 3.934868 2.508597 1.092004 8.497502 11 12 13 14 15 11 H 0.000000 12 H 2.359991 0.000000 13 H 5.129013 3.595065 0.000000 14 H 2.490108 2.603801 4.841061 0.000000 15 H 3.366410 3.052662 3.683105 1.752887 0.000000 16 H 4.094914 2.478390 4.485937 2.512812 3.083847 17 H 4.726740 3.004144 3.227969 3.069226 2.524018 18 H 7.184247 5.559035 5.672319 5.056602 4.779835 19 H 6.783893 5.289205 6.474100 4.739692 5.102372 20 H 7.721086 6.484032 7.164424 5.378181 5.439708 16 17 18 19 20 16 H 0.000000 17 H 1.783229 0.000000 18 H 3.348152 2.822154 0.000000 19 H 2.824614 3.337749 1.796688 0.000000 20 H 4.076995 4.074484 1.782182 1.782196 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 7 0 -2.811562 -1.739972 0.133509 2 6 0 -1.998094 -0.568982 0.456540 3 6 0 -2.758844 0.656622 -0.043791 4 8 0 -3.957477 0.692327 -0.217651 5 8 0 -1.969901 1.738668 -0.240376 6 6 0 -0.584244 -0.742257 -0.145952 7 6 0 0.493995 0.153645 0.463772 8 34 0 2.248655 -0.315641 -0.319262 9 6 0 3.330631 0.992624 0.674123 10 1 0 -3.794945 -1.517018 0.272006 11 1 0 -2.571858 -2.510670 0.752164 12 1 0 -1.883491 -0.397526 1.546097 13 1 0 -2.565469 2.454579 -0.533541 14 1 0 -0.305010 -1.791118 0.014407 15 1 0 -0.633485 -0.602505 -1.231351 16 1 0 0.562470 0.002091 1.546107 17 1 0 0.304798 1.207108 0.257136 18 1 0 3.004690 2.008013 0.440685 19 1 0 3.263944 0.802140 1.747109 20 1 0 4.363389 0.858636 0.345591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6628750 0.4189375 0.3788459 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 702.9991661545 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. EnCoef did 8 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2801.73533357 A.U. after 12 cycles Convg = 0.8068D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000875917 RMS 0.000215708 Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.90D+00 RLast= 3.39D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00107 0.00225 0.00230 0.00254 0.00470 Eigenvalues --- 0.00751 0.03378 0.03640 0.03957 0.04302 Eigenvalues --- 0.04709 0.04966 0.05408 0.05487 0.05739 Eigenvalues --- 0.07109 0.08841 0.09748 0.10235 0.11132 Eigenvalues --- 0.12704 0.13664 0.14934 0.15067 0.15905 Eigenvalues --- 0.15993 0.15999 0.16038 0.16148 0.17053 Eigenvalues --- 0.18853 0.20380 0.22065 0.22699 0.25010 Eigenvalues --- 0.27293 0.27899 0.28637 0.31673 0.33979 Eigenvalues --- 0.34332 0.34429 0.34581 0.34751 0.34764 Eigenvalues --- 0.34820 0.35004 0.35385 0.43096 0.43895 Eigenvalues --- 0.44412 0.45279 0.65003 1.030101000.00000 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: 0.79889 0.50749 -0.36208 -0.01296 0.02363 DIIS coeff's: 0.04744 -0.01052 0.01736 -0.00926 Cosine: 0.987 > 0.500 Length: 1.063 GDIIS step was calculated using 9 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02360925 RMS(Int)= 0.00051740 Iteration 2 RMS(Cart)= 0.00073082 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76269 -0.00039 -0.00181 -0.00021 -0.00202 2.76066 R2 1.92338 0.00001 -0.00019 -0.00003 -0.00022 1.92315 R3 1.92174 -0.00001 -0.00029 -0.00002 -0.00031 1.92142 R4 2.88527 0.00027 -0.00101 0.00001 -0.00100 2.88427 R5 2.92266 0.00006 0.00156 0.00018 0.00174 2.92440 R6 2.09552 0.00035 0.00062 0.00025 0.00086 2.09639 R7 2.28979 0.00006 0.00001 0.00001 0.00003 2.28981 R8 2.55770 -0.00023 0.00028 -0.00008 0.00020 2.55790 R9 1.84495 0.00007 -0.00024 0.00017 -0.00007 1.84488 R10 2.88887 0.00014 -0.00005 -0.00003 -0.00008 2.88879 R11 2.07336 0.00001 -0.00019 -0.00003 -0.00023 2.07314 R12 2.07013 0.00000 0.00025 0.00005 0.00029 2.07042 R13 3.73774 0.00003 0.00011 0.00013 0.00024 3.73798 R14 2.06932 0.00004 0.00009 -0.00002 0.00007 2.06939 R15 2.05996 -0.00028 -0.00034 0.00009 -0.00026 2.05970 R16 3.71707 -0.00000 0.00002 -0.00001 0.00001 3.71708 R17 2.06296 0.00000 -0.00001 0.00001 -0.00000 2.06296 R18 2.06321 0.00001 0.00002 -0.00002 0.00001 2.06321 R19 2.06359 -0.00000 -0.00001 0.00001 0.00000 2.06359 A1 1.90931 -0.00021 0.00112 0.00001 0.00113 1.91044 A2 1.91926 -0.00001 0.00139 -0.00006 0.00133 1.92059 A3 1.88701 0.00008 0.00199 -0.00008 0.00191 1.88892 A4 1.86848 -0.00041 0.00317 0.00007 0.00325 1.87173 A5 1.91012 -0.00025 -0.00078 0.00032 -0.00043 1.90969 A6 1.98063 0.00012 0.00158 -0.00046 0.00112 1.98175 A7 2.00178 0.00088 -0.00156 -0.00011 -0.00166 2.00012 A8 1.82281 -0.00015 -0.00077 -0.00025 -0.00102 1.82179 A9 1.88137 -0.00015 -0.00162 0.00037 -0.00126 1.88011 A10 2.16948 -0.00034 0.00283 -0.00010 0.00273 2.17221 A11 1.98111 0.00071 -0.00242 -0.00013 -0.00256 1.97855 A12 2.13201 -0.00038 -0.00065 0.00022 -0.00043 2.13158 A13 1.84862 -0.00006 -0.00060 0.00026 -0.00033 1.84829 A14 2.00837 0.00062 0.00252 -0.00038 0.00214 2.01051 A15 1.85753 -0.00014 -0.00184 0.00043 -0.00141 1.85612 A16 1.90773 -0.00022 -0.00050 0.00069 0.00019 1.90792 A17 1.89910 -0.00033 0.00017 -0.00006 0.00011 1.89921 A18 1.93063 -0.00006 0.00022 -0.00042 -0.00019 1.93044 A19 1.85272 0.00009 -0.00092 -0.00023 -0.00116 1.85157 A20 1.90579 -0.00003 -0.00051 0.00011 -0.00040 1.90539 A21 1.93608 -0.00001 -0.00035 0.00002 -0.00033 1.93575 A22 1.94801 0.00006 0.00079 -0.00015 0.00063 1.94865 A23 1.87862 -0.00003 -0.00011 -0.00000 -0.00011 1.87850 A24 1.88412 -0.00001 0.00044 -0.00004 0.00040 1.88452 A25 1.90918 0.00002 -0.00027 0.00007 -0.00020 1.90898 A26 1.70140 -0.00001 -0.00030 0.00027 -0.00004 1.70137 A27 1.92454 0.00001 0.00014 -0.00007 0.00007 1.92460 A28 1.92483 -0.00001 -0.00010 -0.00003 -0.00013 1.92470 A29 1.86155 0.00001 0.00000 0.00012 0.00012 1.86168 A30 1.93284 -0.00001 -0.00007 0.00003 -0.00004 1.93281 A31 1.90939 -0.00000 -0.00003 0.00006 0.00003 1.90942 A32 1.90925 -0.00001 0.00006 -0.00011 -0.00004 1.90920 D1 -0.66420 0.00033 0.02425 -0.00099 0.02326 -0.64095 D2 -2.84358 -0.00033 0.02458 -0.00111 0.02347 -2.82011 D3 1.33746 -0.00004 0.02614 -0.00150 0.02464 1.36211 D4 -2.73413 0.00037 0.02029 -0.00087 0.01943 -2.71470 D5 1.36968 -0.00029 0.02062 -0.00098 0.01964 1.38932 D6 -0.73246 0.00000 0.02219 -0.00138 0.02082 -0.71165 D7 0.41149 0.00006 -0.05850 0.00078 -0.05771 0.35378 D8 -2.76614 -0.00031 -0.06554 0.00058 -0.06494 -2.83108 D9 2.53415 0.00001 -0.05812 0.00117 -0.05697 2.47718 D10 -0.64347 -0.00036 -0.06516 0.00098 -0.06420 -0.70767 D11 -1.69377 0.00019 -0.06146 0.00140 -0.06005 -1.75383 D12 1.41179 -0.00017 -0.06850 0.00121 -0.06729 1.34450 D13 -2.81488 0.00023 0.01662 0.00116 0.01778 -2.79710 D14 -0.70998 0.00009 0.01707 0.00116 0.01823 -0.69175 D15 1.28395 0.00002 0.01481 0.00144 0.01625 1.30020 D16 1.36853 0.00035 0.01412 0.00090 0.01502 1.38355 D17 -2.80975 0.00021 0.01456 0.00091 0.01547 -2.79428 D18 -0.81583 0.00014 0.01230 0.00119 0.01349 -0.80234 D19 -0.65323 0.00012 0.01706 0.00103 0.01808 -0.63514 D20 1.45168 -0.00001 0.01750 0.00103 0.01854 1.47021 D21 -2.83758 -0.00009 0.01524 0.00131 0.01655 -2.82103 D22 -3.11697 0.00036 0.00682 0.00165 0.00847 -3.10850 D23 -0.01054 0.00000 0.00005 0.00146 0.00151 -0.00903 D24 3.05825 -0.00009 -0.00275 0.00002 -0.00273 3.05552 D25 0.99066 -0.00003 -0.00208 -0.00005 -0.00214 0.98852 D26 -1.14324 -0.00009 -0.00204 -0.00005 -0.00209 -1.14533 D27 0.97627 -0.00007 -0.00215 -0.00024 -0.00240 0.97387 D28 -1.09133 -0.00001 -0.00149 -0.00032 -0.00181 -1.09314 D29 3.05796 -0.00007 -0.00144 -0.00032 -0.00176 3.05620 D30 -1.05254 0.00005 -0.00127 0.00031 -0.00096 -1.05350 D31 -3.12014 0.00011 -0.00060 0.00023 -0.00037 -3.12050 D32 1.02915 0.00005 -0.00056 0.00024 -0.00032 1.02883 D33 -3.13989 0.00003 -0.00226 0.00089 -0.00137 -3.14126 D34 -1.03673 -0.00002 -0.00304 0.00098 -0.00207 -1.03880 D35 1.02241 -0.00001 -0.00318 0.00104 -0.00215 1.02027 D36 -1.07067 0.00001 -0.00017 0.00033 0.00016 -1.07051 D37 1.06939 0.00000 -0.00023 0.00030 0.00007 1.06947 D38 3.14095 -0.00001 -0.00020 0.00022 0.00002 3.14097 Item Value Threshold Converged? Maximum Force 0.000876 0.002500 YES RMS Force 0.000216 0.001667 YES Maximum Displacement 0.111790 0.010000 NO RMS Displacement 0.023714 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460880 0.000000 3 C 2.405325 1.526292 0.000000 4 O 2.706505 2.427072 1.211717 0.000000 5 O 3.608708 2.408375 1.353582 2.246129 0.000000 6 C 2.456042 1.547526 2.586653 3.653591 2.862830 7 C 3.821372 2.597261 3.339740 4.542700 3.030327 8 Se 5.272095 4.325901 5.114374 6.282372 4.724068 9 C 6.740165 5.559716 6.153014 7.359984 5.451992 10 H 1.017689 2.039723 2.424131 2.261656 3.764882 11 H 1.016773 2.045995 3.269202 3.618431 4.405129 12 H 2.158632 1.109360 2.097935 2.954840 2.751115 13 H 4.263959 3.229681 1.873312 2.267175 0.976270 14 H 2.501463 2.134031 3.462624 4.405691 3.927560 15 H 2.818614 2.171835 2.734723 3.677036 2.908271 16 H 4.043128 2.842415 3.751733 4.921132 3.553315 17 H 4.294398 2.919227 3.141718 4.334279 2.409281 18 H 6.925144 5.630669 5.953691 7.130929 5.050270 19 H 6.773832 5.591431 6.298784 7.504693 5.687486 20 H 7.629405 6.523026 7.146719 8.348431 6.446730 6 7 8 9 10 6 C 0.000000 7 C 1.528682 0.000000 8 Se 2.869758 1.978056 0.000000 9 C 4.359687 2.965630 1.966996 0.000000 10 H 3.326371 4.607327 6.186289 7.565329 0.000000 11 H 2.817690 4.071422 5.407449 6.861219 1.648283 12 H 2.161180 2.666048 4.532832 5.462964 2.565571 13 H 3.794792 3.972517 5.587033 6.218041 4.231440 14 H 1.097057 2.149940 2.966384 4.625806 3.502747 15 H 1.095621 2.171673 3.036552 4.677912 3.614912 16 H 2.175083 1.095074 2.534565 3.067781 4.787915 17 H 2.180422 1.089947 2.536015 3.061116 4.927104 18 H 4.558906 3.121335 2.559057 1.091670 7.663173 19 H 4.558383 3.120872 2.559228 1.091805 7.575915 20 H 5.223195 3.934996 2.508706 1.092005 8.496188 11 12 13 14 15 11 H 0.000000 12 H 2.355666 0.000000 13 H 5.128333 3.567682 0.000000 14 H 2.499625 2.610575 4.852634 0.000000 15 H 3.387732 3.051450 3.708005 1.752152 0.000000 16 H 4.083289 2.475798 4.491621 2.513225 3.083724 17 H 4.728339 2.996527 3.249502 3.069282 2.524250 18 H 7.182534 5.553561 5.698586 5.055792 4.778376 19 H 6.775160 5.286851 6.490241 4.740320 5.102091 20 H 7.719409 6.481362 7.192482 5.377447 5.439142 16 17 18 19 20 16 H 0.000000 17 H 1.783024 0.000000 18 H 3.349656 2.821289 0.000000 19 H 2.825690 3.336284 1.796666 0.000000 20 H 4.077973 4.073935 1.782199 1.782171 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 7 0 -2.802267 -1.743835 0.160024 2 6 0 -1.997056 -0.562909 0.462048 3 6 0 -2.764639 0.651773 -0.052667 4 8 0 -3.955041 0.665302 -0.278541 5 8 0 -1.993291 1.755595 -0.189716 6 6 0 -0.583384 -0.735551 -0.143393 7 6 0 0.497962 0.158651 0.463206 8 34 0 2.249970 -0.316581 -0.322494 9 6 0 3.336906 0.992130 0.664885 10 1 0 -3.788323 -1.520773 0.276766 11 1 0 -2.568769 -2.497979 0.800784 12 1 0 -1.878237 -0.373594 1.548658 13 1 0 -2.592548 2.464871 -0.491251 14 1 0 -0.305299 -1.784766 0.015830 15 1 0 -0.634591 -0.596424 -1.228938 16 1 0 0.567997 0.007858 1.545585 17 1 0 0.311193 1.212339 0.256224 18 1 0 3.012531 2.007579 0.429538 19 1 0 3.272165 0.804588 1.738512 20 1 0 4.368685 0.855168 0.334511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6546458 0.4181440 0.3781998 172 basis functions, 351 primitive gaussians, 172 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 702.6144098516 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) = -2801.73536556 A.U. after 11 cycles Convg = 0.7327D-08 -V/T = 2.0048 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000072423 RMS 0.000014914 Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 1.69D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00100 0.00224 0.00230 0.00259 0.00443 Eigenvalues --- 0.00747 0.03202 0.03443 0.03925 0.04294 Eigenvalues --- 0.04709 0.04968 0.05377 0.05443 0.05743 Eigenvalues --- 0.07144 0.08820 0.09747 0.10232 0.11132 Eigenvalues --- 0.12723 0.13661 0.14941 0.15067 0.15897 Eigenvalues --- 0.15989 0.15999 0.16029 0.16131 0.16992 Eigenvalues --- 0.18804 0.20262 0.22069 0.22812 0.25014 Eigenvalues --- 0.27451 0.27917 0.28494 0.31806 0.33670 Eigenvalues --- 0.34333 0.34397 0.34569 0.34750 0.34764 Eigenvalues --- 0.34813 0.34882 0.35392 0.41696 0.43894 Eigenvalues --- 0.44142 0.45118 0.64859 1.029721000.00000 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: -0.077 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.12492 -0.06576 -0.05333 -0.02937 0.02629 DIIS coeff's: 0.00048 0.01123 -0.00341 -0.01104 Cosine: 0.982 > 0.500 Length: 1.090 GDIIS step was calculated using 9 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00232111 RMS(Int)= 0.00000517 Iteration 2 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76066 -0.00007 -0.00018 -0.00014 -0.00032 2.76035 R2 1.92315 0.00000 -0.00003 0.00001 -0.00002 1.92314 R3 1.92142 -0.00000 -0.00003 -0.00000 -0.00003 1.92139 R4 2.88427 -0.00000 -0.00013 0.00005 -0.00008 2.88419 R5 2.92440 -0.00002 0.00014 -0.00003 0.00010 2.92450 R6 2.09639 0.00003 0.00008 -0.00001 0.00007 2.09646 R7 2.28981 0.00000 0.00003 -0.00003 -0.00000 2.28981 R8 2.55790 -0.00003 -0.00013 0.00007 -0.00006 2.55784 R9 1.84488 0.00005 0.00004 0.00004 0.00008 1.84496 R10 2.88879 0.00002 -0.00006 0.00012 0.00006 2.88885 R11 2.07314 -0.00000 -0.00002 -0.00002 -0.00003 2.07311 R12 2.07042 -0.00000 0.00005 -0.00002 0.00003 2.07045 R13 3.73798 -0.00001 0.00001 -0.00005 -0.00004 3.73795 R14 2.06939 -0.00000 0.00001 -0.00002 -0.00000 2.06939 R15 2.05970 -0.00000 0.00002 -0.00002 -0.00000 2.05970 R16 3.71708 -0.00000 -0.00000 -0.00001 -0.00001 3.71707 R17 2.06296 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R18 2.06321 0.00000 0.00000 0.00000 0.00000 2.06321 R19 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A1 1.91044 -0.00000 0.00014 0.00007 0.00021 1.91065 A2 1.92059 -0.00001 0.00012 0.00006 0.00018 1.92077 A3 1.88892 0.00001 0.00018 0.00012 0.00030 1.88922 A4 1.87173 -0.00001 0.00021 0.00011 0.00033 1.87206 A5 1.90969 -0.00001 -0.00002 -0.00003 -0.00004 1.90964 A6 1.98175 0.00001 0.00017 0.00014 0.00032 1.98207 A7 2.00012 0.00001 -0.00035 -0.00011 -0.00046 1.99966 A8 1.82179 -0.00000 0.00003 -0.00010 -0.00007 1.82173 A9 1.88011 -0.00000 -0.00005 -0.00002 -0.00008 1.88003 A10 2.17221 0.00001 0.00022 0.00013 0.00034 2.17255 A11 1.97855 -0.00002 -0.00033 -0.00010 -0.00043 1.97812 A12 2.13158 0.00001 0.00009 -0.00004 0.00005 2.13164 A13 1.84829 0.00002 0.00010 0.00006 0.00016 1.84844 A14 2.01051 -0.00002 0.00005 -0.00008 -0.00004 2.01048 A15 1.85612 0.00001 0.00000 0.00003 0.00004 1.85616 A16 1.90792 0.00001 0.00004 -0.00001 0.00003 1.90795 A17 1.89921 0.00000 0.00009 0.00010 0.00019 1.89940 A18 1.93044 -0.00000 -0.00009 -0.00006 -0.00015 1.93029 A19 1.85157 -0.00000 -0.00010 0.00004 -0.00007 1.85150 A20 1.90539 -0.00000 -0.00006 0.00001 -0.00005 1.90534 A21 1.93575 0.00001 0.00001 0.00004 0.00005 1.93580 A22 1.94865 -0.00001 0.00002 -0.00006 -0.00004 1.94861 A23 1.87850 -0.00000 -0.00001 0.00004 0.00003 1.87854 A24 1.88452 0.00000 0.00006 -0.00007 -0.00001 1.88451 A25 1.90898 0.00000 -0.00003 0.00004 0.00001 1.90899 A26 1.70137 -0.00000 -0.00000 0.00002 0.00001 1.70138 A27 1.92460 0.00000 0.00002 -0.00002 0.00001 1.92461 A28 1.92470 0.00000 -0.00004 0.00007 0.00003 1.92473 A29 1.86168 -0.00001 0.00001 -0.00006 -0.00005 1.86163 A30 1.93281 -0.00000 0.00000 0.00001 0.00001 1.93281 A31 1.90942 0.00000 0.00000 0.00002 0.00002 1.90944 A32 1.90920 -0.00000 -0.00000 -0.00002 -0.00002 1.90918 D1 -0.64095 0.00000 0.00239 -0.00025 0.00214 -0.63881 D2 -2.82011 0.00000 0.00269 -0.00017 0.00252 -2.81759 D3 1.36211 0.00000 0.00265 -0.00022 0.00243 1.36454 D4 -2.71470 -0.00000 0.00201 -0.00048 0.00153 -2.71317 D5 1.38932 -0.00000 0.00232 -0.00040 0.00191 1.39123 D6 -0.71165 -0.00001 0.00228 -0.00045 0.00183 -0.70982 D7 0.35378 0.00002 -0.00538 0.00003 -0.00535 0.34843 D8 -2.83108 -0.00002 -0.00611 -0.00024 -0.00635 -2.83743 D9 2.47718 0.00001 -0.00547 0.00001 -0.00546 2.47172 D10 -0.70767 -0.00003 -0.00620 -0.00026 -0.00646 -0.71414 D11 -1.75383 0.00001 -0.00570 -0.00014 -0.00584 -1.75966 D12 1.34450 -0.00003 -0.00643 -0.00041 -0.00684 1.33766 D13 -2.79710 -0.00001 0.00143 -0.00011 0.00132 -2.79578 D14 -0.69175 -0.00000 0.00158 -0.00001 0.00156 -0.69018 D15 1.30020 0.00000 0.00148 0.00004 0.00152 1.30172 D16 1.38355 0.00000 0.00140 -0.00016 0.00124 1.38479 D17 -2.79428 0.00000 0.00155 -0.00007 0.00148 -2.79280 D18 -0.80234 0.00001 0.00145 -0.00001 0.00144 -0.80089 D19 -0.63514 0.00000 0.00160 0.00004 0.00164 -0.63351 D20 1.47021 0.00000 0.00175 0.00013 0.00188 1.47209 D21 -2.82103 0.00001 0.00165 0.00019 0.00184 -2.81919 D22 -3.10850 0.00006 0.00085 0.00074 0.00159 -3.10691 D23 -0.00903 0.00002 0.00014 0.00048 0.00062 -0.00841 D24 3.05552 0.00000 0.00057 -0.00020 0.00036 3.05589 D25 0.98852 0.00000 0.00061 -0.00028 0.00032 0.98884 D26 -1.14533 0.00000 0.00062 -0.00032 0.00030 -1.14503 D27 0.97387 0.00000 0.00046 -0.00026 0.00020 0.97407 D28 -1.09314 -0.00000 0.00051 -0.00034 0.00016 -1.09297 D29 3.05620 -0.00000 0.00052 -0.00038 0.00014 3.05634 D30 -1.05350 0.00000 0.00058 -0.00032 0.00026 -1.05324 D31 -3.12050 0.00000 0.00063 -0.00041 0.00022 -3.12029 D32 1.02883 -0.00000 0.00064 -0.00044 0.00020 1.02902 D33 -3.14126 -0.00001 -0.00135 0.00047 -0.00088 3.14104 D34 -1.03880 -0.00000 -0.00138 0.00055 -0.00083 -1.03963 D35 1.02027 0.00000 -0.00139 0.00058 -0.00080 1.01946 D36 -1.07051 -0.00000 0.00002 0.00030 0.00031 -1.07019 D37 1.06947 0.00000 0.00001 0.00034 0.00035 1.06982 D38 3.14097 -0.00000 -0.00000 0.00032 0.00031 3.14128 Item Value Threshold Converged? Maximum Force 0.000072 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.009543 0.010000 YES RMS Displacement 0.002321 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4609 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.0177 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0168 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5263 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5475 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1094 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2117 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(5,13) 0.9763 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5287 -DE/DX = 0.0 ! ! R11 R(6,14) 1.0971 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0956 -DE/DX = 0.0 ! ! R13 R(7,8) 1.9781 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0951 -DE/DX = 0.0 ! ! R15 R(7,17) 1.0899 -DE/DX = 0.0 ! ! R16 R(8,9) 1.967 -DE/DX = 0.0 ! ! R17 R(9,18) 1.0917 -DE/DX = 0.0 ! ! R18 R(9,19) 1.0918 -DE/DX = 0.0 ! ! R19 R(9,20) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,10) 109.4602 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.0418 -DE/DX = 0.0 ! ! A3 A(10,1,11) 108.2273 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2424 -DE/DX = 0.0 ! ! A5 A(1,2,6) 109.4171 -DE/DX = 0.0 ! ! A6 A(1,2,12) 113.546 -DE/DX = 0.0 ! ! A7 A(3,2,6) 114.5984 -DE/DX = 0.0 ! ! A8 A(3,2,12) 104.3811 -DE/DX = 0.0 ! ! A9 A(6,2,12) 107.7224 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.4585 -DE/DX = 0.0 ! ! A11 A(2,3,5) 113.3628 -DE/DX = 0.0 ! ! A12 A(4,3,5) 122.1308 -DE/DX = 0.0 ! ! A13 A(3,5,13) 105.899 -DE/DX = 0.0 ! ! A14 A(2,6,7) 115.194 -DE/DX = 0.0 ! ! A15 A(2,6,14) 106.348 -DE/DX = 0.0 ! ! A16 A(2,6,15) 109.3156 -DE/DX = 0.0 ! ! A17 A(7,6,14) 108.8167 -DE/DX = 0.0 ! ! A18 A(7,6,15) 110.6063 -DE/DX = 0.0 ! ! A19 A(14,6,15) 106.087 -DE/DX = 0.0 ! ! A20 A(6,7,8) 109.1706 -DE/DX = 0.0 ! ! A21 A(6,7,16) 110.9102 -DE/DX = 0.0 ! ! A22 A(6,7,17) 111.6492 -DE/DX = 0.0 ! ! A23 A(8,7,16) 107.6304 -DE/DX = 0.0 ! ! A24 A(8,7,17) 107.9751 -DE/DX = 0.0 ! ! A25 A(16,7,17) 109.3767 -DE/DX = 0.0 ! ! A26 A(7,8,9) 97.4813 -DE/DX = 0.0 ! ! A27 A(8,9,18) 110.2716 -DE/DX = 0.0 ! ! A28 A(8,9,19) 110.2772 -DE/DX = 0.0 ! ! A29 A(8,9,20) 106.6662 -DE/DX = 0.0 ! ! A30 A(18,9,19) 110.7417 -DE/DX = 0.0 ! ! A31 A(18,9,20) 109.4018 -DE/DX = 0.0 ! ! A32 A(19,9,20) 109.3893 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -36.7236 -DE/DX = 0.0 ! ! D2 D(10,1,2,6) -161.5804 -DE/DX = 0.0 ! ! D3 D(10,1,2,12) 78.043 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -155.5409 -DE/DX = 0.0 ! ! D5 D(11,1,2,6) 79.6023 -DE/DX = 0.0 ! ! D6 D(11,1,2,12) -40.7743 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 20.2698 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -162.209 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 141.9322 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) -40.5466 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -100.4869 -DE/DX = 0.0 ! ! D12 D(12,2,3,5) 77.0343 -DE/DX = 0.0 ! ! D13 D(1,2,6,7) -160.2621 -DE/DX = 0.0 ! ! D14 D(1,2,6,14) -39.6341 -DE/DX = 0.0 ! ! D15 D(1,2,6,15) 74.4959 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) 79.2716 -DE/DX = 0.0 ! ! D17 D(3,2,6,14) -160.1004 -DE/DX = 0.0 ! ! D18 D(3,2,6,15) -45.9704 -DE/DX = 0.0 ! ! D19 D(12,2,6,7) -36.391 -DE/DX = 0.0 ! ! D20 D(12,2,6,14) 84.237 -DE/DX = 0.0 ! ! D21 D(12,2,6,15) -161.633 -DE/DX = 0.0 ! ! D22 D(2,3,5,13) -178.1038 -DE/DX = 0.0001 ! ! D23 D(4,3,5,13) -0.5173 -DE/DX = 0.0 ! ! D24 D(2,6,7,8) 175.0686 -DE/DX = 0.0 ! ! D25 D(2,6,7,16) 56.6381 -DE/DX = 0.0 ! ! D26 D(2,6,7,17) -65.6228 -DE/DX = 0.0 ! ! D27 D(14,6,7,8) 55.7985 -DE/DX = 0.0 ! ! D28 D(14,6,7,16) -62.632 -DE/DX = 0.0 ! ! D29 D(14,6,7,17) 175.1071 -DE/DX = 0.0 ! ! D30 D(15,6,7,8) -60.3611 -DE/DX = 0.0 ! ! D31 D(15,6,7,16) -178.7917 -DE/DX = 0.0 ! ! D32 D(15,6,7,17) 58.9474 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 180.019 -DE/DX = 0.0 ! ! D34 D(16,7,8,9) -59.519 -DE/DX = 0.0 ! ! D35 D(17,7,8,9) 58.457 -DE/DX = 0.0 ! ! D36 D(7,8,9,18) -61.3357 -DE/DX = 0.0 ! ! D37 D(7,8,9,19) 61.2759 -DE/DX = 0.0 ! ! D38 D(7,8,9,20) 179.9642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460880 0.000000 3 C 2.405325 1.526292 0.000000 4 O 2.706505 2.427072 1.211717 0.000000 5 O 3.608708 2.408375 1.353582 2.246129 0.000000 6 C 2.456042 1.547526 2.586653 3.653591 2.862830 7 C 3.821372 2.597261 3.339740 4.542700 3.030327 8 Se 5.272095 4.325901 5.114374 6.282372 4.724068 9 C 6.740165 5.559716 6.153014 7.359984 5.451992 10 H 1.017689 2.039723 2.424131 2.261656 3.764882 11 H 1.016773 2.045995 3.269202 3.618431 4.405129 12 H 2.158632 1.109360 2.097935 2.954840 2.751115 13 H 4.263959 3.229681 1.873312 2.267175 0.976270 14 H 2.501463 2.134031 3.462624 4.405691 3.927560 15 H 2.818614 2.171835 2.734723 3.677036 2.908271 16 H 4.043128 2.842415 3.751733 4.921132 3.553315 17 H 4.294398 2.919227 3.141718 4.334279 2.409281 18 H 6.925144 5.630669 5.953691 7.130929 5.050270 19 H 6.773832 5.591431 6.298784 7.504693 5.687486 20 H 7.629405 6.523026 7.146719 8.348431 6.446730 6 7 8 9 10 6 C 0.000000 7 C 1.528682 0.000000 8 Se 2.869758 1.978056 0.000000 9 C 4.359687 2.965630 1.966996 0.000000 10 H 3.326371 4.607327 6.186289 7.565329 0.000000 11 H 2.817690 4.071422 5.407449 6.861219 1.648283 12 H 2.161180 2.666048 4.532832 5.462964 2.565571 13 H 3.794792 3.972517 5.587033 6.218041 4.231440 14 H 1.097057 2.149940 2.966384 4.625806 3.502747 15 H 1.095621 2.171673 3.036552 4.677912 3.614912 16 H 2.175083 1.095074 2.534565 3.067781 4.787915 17 H 2.180422 1.089947 2.536015 3.061116 4.927104 18 H 4.558906 3.121335 2.559057 1.091670 7.663173 19 H 4.558383 3.120872 2.559228 1.091805 7.575915 20 H 5.223195 3.934996 2.508706 1.092005 8.496188 11 12 13 14 15 11 H 0.000000 12 H 2.355666 0.000000 13 H 5.128333 3.567682 0.000000 14 H 2.499625 2.610575 4.852634 0.000000 15 H 3.387732 3.051450 3.708005 1.752152 0.000000 16 H 4.083289 2.475798 4.491621 2.513225 3.083724 17 H 4.728339 2.996527 3.249502 3.069282 2.524250 18 H 7.182534 5.553561 5.698586 5.055792 4.778376 19 H 6.775160 5.286851 6.490241 4.740320 5.102091 20 H 7.719409 6.481362 7.192482 5.377447 5.439142 16 17 18 19 20 16 H 0.000000 17 H 1.783024 0.000000 18 H 3.349656 2.821289 0.000000 19 H 2.825690 3.336284 1.796666 0.000000 20 H 4.077973 4.073935 1.782199 1.782171 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 7 0 -2.802267 -1.743835 0.160024 2 6 0 -1.997056 -0.562909 0.462048 3 6 0 -2.764639 0.651773 -0.052667 4 8 0 -3.955041 0.665302 -0.278541 5 8 0 -1.993291 1.755595 -0.189716 6 6 0 -0.583384 -0.735551 -0.143393 7 6 0 0.497962 0.158651 0.463206 8 34 0 2.249970 -0.316581 -0.322494 9 6 0 3.336906 0.992130 0.664885 10 1 0 -3.788323 -1.520773 0.276766 11 1 0 -2.568769 -2.497979 0.800784 12 1 0 -1.878237 -0.373594 1.548658 13 1 0 -2.592548 2.464871 -0.491251 14 1 0 -0.305299 -1.784766 0.015830 15 1 0 -0.634591 -0.596424 -1.228938 16 1 0 0.567997 0.007858 1.545585 17 1 0 0.311193 1.212339 0.256224 18 1 0 3.012531 2.007579 0.429538 19 1 0 3.272165 0.804588 1.738512 20 1 0 4.368685 0.855168 0.334511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6546458 0.4181440 0.3781998 ********************************************************************** 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 -- -453.83172 -57.43298 -52.11644 -52.11517 -52.11211 Alpha occ. eigenvalues -- -19.20888 -19.15030 -14.31716 -10.32934 -10.23951 Alpha occ. eigenvalues -- -10.20786 -10.20533 -10.19531 -7.68882 -5.73486 Alpha occ. eigenvalues -- -5.73095 -5.72078 -2.09191 -2.09162 -2.08306 Alpha occ. eigenvalues -- -2.07994 -2.07810 -1.11734 -1.02598 -0.89491 Alpha occ. eigenvalues -- -0.79187 -0.74298 -0.70341 -0.64263 -0.59294 Alpha occ. eigenvalues -- -0.58024 -0.52578 -0.49548 -0.48179 -0.45526 Alpha occ. eigenvalues -- -0.43958 -0.43719 -0.42189 -0.41916 -0.40587 Alpha occ. eigenvalues -- -0.39699 -0.36879 -0.35272 -0.33224 -0.32693 Alpha occ. eigenvalues -- -0.29463 -0.28593 -0.24138 -0.20267 Alpha virt. eigenvalues -- -0.00098 0.02472 0.05946 0.07089 0.08820 Alpha virt. eigenvalues -- 0.10030 0.12859 0.13796 0.14435 0.15452 Alpha virt. eigenvalues -- 0.16011 0.17290 0.17752 0.18687 0.21334 Alpha virt. eigenvalues -- 0.23498 0.25149 0.28055 0.30852 0.32188 Alpha virt. eigenvalues -- 0.36359 0.42505 0.44212 0.45056 0.45411 Alpha virt. eigenvalues -- 0.46700 0.48459 0.50818 0.53155 0.54901 Alpha virt. eigenvalues -- 0.56069 0.57240 0.61432 0.63794 0.64721 Alpha virt. eigenvalues -- 0.67977 0.69539 0.69845 0.72048 0.73755 Alpha virt. eigenvalues -- 0.73980 0.74722 0.76489 0.80842 0.83251 Alpha virt. eigenvalues -- 0.83907 0.84208 0.86690 0.87138 0.88368 Alpha virt. eigenvalues -- 0.89056 0.90309 0.90681 0.92753 0.93470 Alpha virt. eigenvalues -- 0.93917 0.96461 0.97959 1.00256 1.03061 Alpha virt. eigenvalues -- 1.04689 1.08010 1.11623 1.14871 1.18357 Alpha virt. eigenvalues -- 1.27473 1.29295 1.31242 1.37362 1.43375 Alpha virt. eigenvalues -- 1.45352 1.48716 1.52855 1.56852 1.61688 Alpha virt. eigenvalues -- 1.64916 1.66623 1.71955 1.73202 1.74236 Alpha virt. eigenvalues -- 1.77690 1.81075 1.81578 1.82544 1.87419 Alpha virt. eigenvalues -- 1.89373 1.93897 1.95659 1.98064 1.99308 Alpha virt. eigenvalues -- 2.03483 2.06019 2.10450 2.12376 2.17489 Alpha virt. eigenvalues -- 2.22304 2.23342 2.25103 2.32203 2.32830 Alpha virt. eigenvalues -- 2.35013 2.38314 2.40124 2.47117 2.51248 Alpha virt. eigenvalues -- 2.61159 2.63639 2.69472 2.70175 2.78422 Alpha virt. eigenvalues -- 2.88370 2.97777 3.10176 3.77739 3.87268 Alpha virt. eigenvalues -- 4.09275 4.16423 4.20855 4.29007 4.45635 Alpha virt. eigenvalues -- 4.59715 8.00257 71.17825 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.727024 2 C -0.058134 3 C 0.593543 4 O -0.465374 5 O -0.563864 6 C -0.259246 7 C -0.351236 8 Se -0.017816 9 C -0.531351 10 H 0.322769 11 H 0.299961 12 H 0.146417 13 H 0.413640 14 H 0.157864 15 H 0.168308 16 H 0.154575 17 H 0.188567 18 H 0.175762 19 H 0.174170 20 H 0.178470 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.104294 2 C 0.088282 3 C 0.593543 4 O -0.465374 5 O -0.150225 6 C 0.066926 7 C -0.008094 8 Se -0.017816 9 C -0.002949 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): = 2675.9445 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4295 Y= 1.5780 Z= 2.4169 Tot= 2.9182 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H11N1O2Se1\MILO\27-Sep-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_selenomethionine_682499\\0,1\N ,2.3656453053,-2.2071474866,-0.6719304668\C,1.9165337793,-0.8629784577 ,-0.3174198891\C,2.6241021057,-0.4766820044,0.9786081754\O,3.639371566 8,-0.9970940406,1.3868464759\O,2.035667092,0.5576149978,1.6237121723\C ,0.3711584705,-0.8408881875,-0.238919108\C,-0.2661783189,0.5443774198, -0.3471286602\Se,-2.2345176217,0.3525233601,-0.3863311271\C,-2.6754868 266,2.2644473472,-0.5247688163\H,3.3490662776,-2.3105090573,-0.4313261 601\H,2.265868829,-2.3551964318,-1.6729071708\H,2.2288947991,-0.085267 378,-1.0442452194\H,2.5873881354,0.7309145155,2.4102711882\H,0.0109248 588,-1.4619037975,-1.068440941\H,0.0477131119,-1.3434902572,0.67931820 95\H,0.0370084508,1.0427747078,-1.2738789184\H,-0.0064792964,1.1740650 131,0.5037732411\H,-2.3053868637,2.8022849139,0.3501601187\H,-2.257188 5341,2.683791675,-1.4419465258\H,-3.7648122974,2.3329498974,-0.5587056 28\\Version=IA64L-G03RevC.02\State=1-A\HF=-2801.7353656\RMSD=7.327e-09 \RMSF=2.359e-05\Dipole=0.2838382,1.0511758,-0.3641242\PG=C01 [X(C5H11N 1O2Se1)]\\@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 14 minutes 20.6 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 05:23:55 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-17299.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19885. 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 27-Sep-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 ------------------------------------------------- ------------------------- L_selenomethionine_682499 ------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,2.3656453053,-2.2071474866,-0.6719304668 C,0,1.9165337793,-0.8629784577,-0.3174198891 C,0,2.6241021057,-0.4766820044,0.9786081754 O,0,3.6393715668,-0.9970940406,1.3868464759 O,0,2.035667092,0.5576149978,1.6237121723 C,0,0.3711584705,-0.8408881875,-0.238919108 C,0,-0.2661783189,0.5443774198,-0.3471286602 Se,0,-2.2345176217,0.3525233601,-0.3863311271 C,0,-2.6754868266,2.2644473472,-0.5247688163 H,0,3.3490662776,-2.3105090573,-0.4313261601 H,0,2.265868829,-2.3551964318,-1.6729071708 H,0,2.2288947991,-0.085267378,-1.0442452194 H,0,2.5873881354,0.7309145155,2.4102711882 H,0,0.0109248588,-1.4619037975,-1.068440941 H,0,0.0477131119,-1.3434902572,0.6793182095 H,0,0.0370084508,1.0427747078,-1.2738789184 H,0,-0.0064792964,1.1740650131,0.5037732411 H,0,-2.3053868637,2.8022849139,0.3501601187 H,0,-2.2571885341,2.683791675,-1.4419465258 H,0,-3.7648122974,2.3329498974,-0.558705628 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460880 0.000000 3 C 2.405325 1.526292 0.000000 4 O 2.706505 2.427072 1.211717 0.000000 5 O 3.608708 2.408375 1.353582 2.246129 0.000000 6 C 2.456042 1.547526 2.586653 3.653591 2.862830 7 C 3.821372 2.597261 3.339740 4.542700 3.030327 8 Se 5.272095 4.325901 5.114374 6.282372 4.724068 9 C 6.740165 5.559716 6.153014 7.359984 5.451992 10 H 1.017689 2.039723 2.424131 2.261656 3.764882 11 H 1.016773 2.045995 3.269202 3.618431 4.405129 12 H 2.158632 1.109360 2.097935 2.954840 2.751115 13 H 4.263959 3.229681 1.873312 2.267175 0.976270 14 H 2.501463 2.134031 3.462624 4.405691 3.927560 15 H 2.818614 2.171835 2.734723 3.677036 2.908271 16 H 4.043128 2.842415 3.751733 4.921132 3.553315 17 H 4.294398 2.919227 3.141718 4.334279 2.409281 18 H 6.925144 5.630669 5.953691 7.130929 5.050270 19 H 6.773832 5.591431 6.298784 7.504693 5.687486 20 H 7.629405 6.523026 7.146719 8.348431 6.446730 6 7 8 9 10 6 C 0.000000 7 C 1.528682 0.000000 8 Se 2.869758 1.978056 0.000000 9 C 4.359687 2.965630 1.966996 0.000000 10 H 3.326371 4.607327 6.186289 7.565329 0.000000 11 H 2.817690 4.071422 5.407449 6.861219 1.648283 12 H 2.161180 2.666048 4.532832 5.462964 2.565571 13 H 3.794792 3.972517 5.587033 6.218041 4.231440 14 H 1.097057 2.149940 2.966384 4.625806 3.502747 15 H 1.095621 2.171673 3.036552 4.677912 3.614912 16 H 2.175083 1.095074 2.534565 3.067781 4.787915 17 H 2.180422 1.089947 2.536015 3.061116 4.927104 18 H 4.558906 3.121335 2.559057 1.091670 7.663173 19 H 4.558383 3.120872 2.559228 1.091805 7.575915 20 H 5.223195 3.934996 2.508706 1.092005 8.496188 11 12 13 14 15 11 H 0.000000 12 H 2.355666 0.000000 13 H 5.128333 3.567682 0.000000 14 H 2.499625 2.610575 4.852634 0.000000 15 H 3.387732 3.051450 3.708005 1.752152 0.000000 16 H 4.083289 2.475798 4.491621 2.513225 3.083724 17 H 4.728339 2.996527 3.249502 3.069282 2.524250 18 H 7.182534 5.553561 5.698586 5.055792 4.778376 19 H 6.775160 5.286851 6.490241 4.740320 5.102091 20 H 7.719409 6.481362 7.192482 5.377447 5.439142 16 17 18 19 20 16 H 0.000000 17 H 1.783024 0.000000 18 H 3.349656 2.821289 0.000000 19 H 2.825690 3.336284 1.796666 0.000000 20 H 4.077973 4.073935 1.782199 1.782171 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 7 0 -2.802267 -1.743835 0.160024 2 6 0 -1.997056 -0.562909 0.462048 3 6 0 -2.764639 0.651773 -0.052667 4 8 0 -3.955041 0.665302 -0.278541 5 8 0 -1.993291 1.755595 -0.189716 6 6 0 -0.583384 -0.735551 -0.143393 7 6 0 0.497962 0.158651 0.463206 8 34 0 2.249970 -0.316581 -0.322494 9 6 0 3.336906 0.992130 0.664885 10 1 0 -3.788323 -1.520773 0.276766 11 1 0 -2.568769 -2.497979 0.800784 12 1 0 -1.878237 -0.373594 1.548658 13 1 0 -2.592548 2.464871 -0.491251 14 1 0 -0.305299 -1.784766 0.015830 15 1 0 -0.634591 -0.596424 -1.228938 16 1 0 0.567997 0.007858 1.545585 17 1 0 0.311193 1.212339 0.256224 18 1 0 3.012531 2.007579 0.429538 19 1 0 3.272165 0.804588 1.738512 20 1 0 4.368685 0.855168 0.334511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6546458 0.4181440 0.3781998 156 basis functions, 249 primitive gaussians, 156 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 702.6144098516 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) = -2789.87678608 A.U. after 12 cycles Convg = 0.2509D-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 0.11994367D+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 N Isotropic = 243.5542 Anisotropy = 37.5191 XX= 261.7214 YX= -16.6440 ZX= 10.7841 XY= 7.6701 YY= 264.4668 ZY= -7.4067 XZ= 12.9146 YZ= 8.7248 ZZ= 204.4744 Eigenvalues: 202.0814 260.0142 268.5669 2 C Isotropic = 153.6973 Anisotropy = 20.7647 XX= 155.5446 YX= 9.2522 ZX= -6.5109 XY= 9.1314 YY= 160.4142 ZY= 5.4766 XZ= -7.5424 YZ= 2.8280 ZZ= 145.1331 Eigenvalues: 138.5102 155.0413 167.5404 3 C Isotropic = 48.4492 Anisotropy = 86.1605 XX= 78.7173 YX= -34.4255 ZX= 2.7666 XY= -12.6218 YY= -30.5379 ZY= 34.0073 XZ= -5.1372 YZ= 27.3826 ZZ= 97.1681 Eigenvalues: -41.8074 81.2654 105.8895 4 O Isotropic = -53.0753 Anisotropy = 546.1190 XX= -245.9014 YX= -60.4606 ZX= -90.7474 XY= -64.3922 YY= -173.1115 ZY= 119.8013 XZ= -109.7215 YZ= 109.3541 ZZ= 259.7870 Eigenvalues: -284.0377 -186.1923 311.0040 5 O Isotropic = 165.7639 Anisotropy = 163.6356 XX= 92.8653 YX= 156.1307 ZX= -63.0514 XY= 44.3907 YY= 216.3800 ZY= 3.8454 XZ= -32.9313 YZ= 18.0375 ZZ= 188.0464 Eigenvalues: 23.2647 199.1728 274.8543 6 C Isotropic = 174.1283 Anisotropy = 39.7386 XX= 197.2082 YX= 8.3468 ZX= -7.2975 XY= 10.8348 YY= 171.2783 ZY= 9.7260 XZ= -5.8136 YZ= 9.0683 ZZ= 153.8985 Eigenvalues: 147.7709 173.9934 200.6207 7 C Isotropic = 176.4375 Anisotropy = 34.2944 XX= 198.1710 YX= 6.1473 ZX= -3.1078 XY= 6.1233 YY= 165.4013 ZY= 16.3536 XZ= -4.0667 YZ= 15.4987 ZZ= 165.7402 Eigenvalues: 148.6842 181.3279 199.3004 8 Se Isotropic = 1910.6726 Anisotropy = 660.4659 XX= 2314.5546 YX= 186.2459 ZX= 55.1225 XY= 112.0026 YY= 1739.7157 ZY= -10.4257 XZ= -29.3031 YZ= -48.6681 ZZ= 1677.7475 Eigenvalues: 1656.2657 1724.7689 2350.9832 9 C Isotropic = 191.3892 Anisotropy = 24.2902 XX= 196.7205 YX= 6.8005 ZX= 2.3809 XY= 9.8656 YY= 191.0217 ZY= 11.0225 XZ= 5.1027 YZ= 11.6634 ZZ= 186.4255 Eigenvalues: 176.8094 189.7756 207.5827 10 H Isotropic = 30.6420 Anisotropy = 16.5649 XX= 41.6653 YX= -1.0154 ZX= -0.1118 XY= 0.3138 YY= 28.5054 ZY= -1.0950 XZ= -0.9011 YZ= -2.5841 ZZ= 21.7553 Eigenvalues: 21.2702 28.9705 41.6853 11 H Isotropic = 32.1123 Anisotropy = 14.6994 XX= 30.2233 YX= 0.9225 ZX= 2.3124 XY= -0.2547 YY= 38.4111 ZY= -7.5892 XZ= 1.3822 YZ= -6.4575 ZZ= 27.7024 Eigenvalues: 23.7235 30.7014 41.9119 12 H Isotropic = 28.7058 Anisotropy = 5.6809 XX= 27.9296 YX= 2.4555 ZX= -0.5976 XY= 2.3084 YY= 26.1018 ZY= 2.0505 XZ= 0.4767 YZ= 0.9052 ZZ= 32.0859 Eigenvalues: 24.2610 29.3632 32.4931 13 H Isotropic = 26.5472 Anisotropy = 13.6260 XX= 21.6781 YX= -2.5956 ZX= -0.0564 XY= -5.6385 YY= 33.4479 ZY= -3.4001 XZ= 0.9242 YZ= -2.9021 ZZ= 24.5156 Eigenvalues: 20.3005 23.7099 35.6312 14 H Isotropic = 30.4361 Anisotropy = 7.0546 XX= 33.5170 YX= 0.5249 ZX= -0.5429 XY= 0.5634 YY= 34.9551 ZY= -0.9358 XZ= -0.3188 YZ= 0.9556 ZZ= 22.8362 Eigenvalues: 22.8187 33.3504 35.1391 15 H Isotropic = 29.7830 Anisotropy = 5.2836 XX= 31.3185 YX= 0.2481 ZX= 0.0818 XY= 0.8799 YY= 24.8137 ZY= 1.0859 XZ= 0.0533 YZ= 0.5725 ZZ= 33.2167 Eigenvalues: 24.6862 31.3573 33.3054 16 H Isotropic = 29.7089 Anisotropy = 8.4164 XX= 31.2612 YX= 0.3400 ZX= -1.5524 XY= 0.6184 YY= 23.1463 ZY= 1.3959 XZ= -1.5299 YZ= -0.1666 ZZ= 34.7192 Eigenvalues: 23.0745 30.7323 35.3198 17 H Isotropic = 28.8302 Anisotropy = 11.1298 XX= 32.6175 YX= -3.1808 ZX= -0.3950 XY= -3.4468 YY= 33.2214 ZY= -0.9061 XZ= -0.4073 YZ= 0.7708 ZZ= 20.6518 Eigenvalues: 20.6356 29.6049 36.2501 18 H Isotropic = 30.0122 Anisotropy = 12.6311 XX= 27.0405 YX= 1.5617 ZX= 1.6802 XY= 1.3779 YY= 38.2109 ZY= 0.0984 XZ= 1.7279 YZ= 0.7788 ZZ= 24.7853 Eigenvalues: 23.8626 27.7412 38.4329 19 H Isotropic = 30.0451 Anisotropy = 12.5781 XX= 27.1645 YX= 2.2954 ZX= 3.3994 XY= 2.4347 YY= 25.9860 ZY= 1.8646 XZ= 3.3671 YZ= 1.2471 ZZ= 36.9847 Eigenvalues: 24.0663 27.6384 38.4305 20 H Isotropic = 30.5238 Anisotropy = 14.7949 XX= 39.9416 YX= 2.6784 ZX= -0.5479 XY= 2.2187 YY= 26.1192 ZY= 0.9472 XZ= -0.9869 YZ= 0.8795 ZZ= 25.5104 Eigenvalues: 24.5574 26.6269 40.3870 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 -- -451.66614 -58.21098 -52.10301 -52.10188 -52.09876 Alpha occ. eigenvalues -- -19.17589 -19.12160 -14.29337 -10.31870 -10.22762 Alpha occ. eigenvalues -- -10.19516 -10.19361 -10.18289 -7.95861 -5.85286 Alpha occ. eigenvalues -- -5.84877 -5.83787 -2.16830 -2.16714 -2.15762 Alpha occ. eigenvalues -- -2.15422 -2.15272 -1.15899 -1.06640 -0.92285 Alpha occ. eigenvalues -- -0.81566 -0.76425 -0.72417 -0.65994 -0.60930 Alpha occ. eigenvalues -- -0.59503 -0.54185 -0.50013 -0.49635 -0.46328 Alpha occ. eigenvalues -- -0.45219 -0.44469 -0.43007 -0.42702 -0.41873 Alpha occ. eigenvalues -- -0.40062 -0.37718 -0.35560 -0.34086 -0.32964 Alpha occ. eigenvalues -- -0.30197 -0.29147 -0.23450 -0.20647 Alpha virt. eigenvalues -- 0.01348 0.03957 0.08035 0.10766 0.12699 Alpha virt. eigenvalues -- 0.13993 0.16166 0.17047 0.17796 0.19005 Alpha virt. eigenvalues -- 0.19297 0.20491 0.21403 0.21963 0.24155 Alpha virt. eigenvalues -- 0.26345 0.28408 0.31677 0.35983 0.41881 Alpha virt. eigenvalues -- 0.43376 0.50409 0.51403 0.52457 0.53988 Alpha virt. eigenvalues -- 0.55755 0.56345 0.65105 0.69903 0.71333 Alpha virt. eigenvalues -- 0.71949 0.72988 0.77303 0.79396 0.80923 Alpha virt. eigenvalues -- 0.84560 0.84882 0.87061 0.89452 0.89885 Alpha virt. eigenvalues -- 0.92708 0.95934 0.97856 1.00373 1.01705 Alpha virt. eigenvalues -- 1.04709 1.06318 1.06955 1.09265 1.11059 Alpha virt. eigenvalues -- 1.11681 1.12368 1.14925 1.16419 1.23546 Alpha virt. eigenvalues -- 1.26074 1.32452 1.36008 1.44247 1.45687 Alpha virt. eigenvalues -- 1.56065 1.59301 1.62463 1.65166 1.69110 Alpha virt. eigenvalues -- 1.74601 1.81838 1.84465 1.96582 1.97180 Alpha virt. eigenvalues -- 1.99070 2.00109 2.00955 2.03844 2.04066 Alpha virt. eigenvalues -- 2.05461 2.13768 2.17512 2.21516 2.23351 Alpha virt. eigenvalues -- 2.27231 2.28388 2.30035 2.30500 2.32168 Alpha virt. eigenvalues -- 2.39521 2.42709 2.45214 2.51792 2.52470 Alpha virt. eigenvalues -- 2.57902 2.58628 2.61806 2.63380 2.65065 Alpha virt. eigenvalues -- 2.70065 2.70476 2.72609 2.76828 2.86335 Alpha virt. eigenvalues -- 2.88651 2.94988 3.01213 3.03419 3.16203 Alpha virt. eigenvalues -- 3.42476 30.85974 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.494108 2 C -0.166342 3 C 0.694046 4 O -0.495221 5 O -0.467649 6 C -0.281261 7 C -0.400170 8 Se 0.060491 9 C -0.532975 10 H 0.207517 11 H 0.193556 12 H 0.177608 13 H 0.287880 14 H 0.178878 15 H 0.185080 16 H 0.160593 17 H 0.191261 18 H 0.166258 19 H 0.164514 20 H 0.170045 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.093035 2 C 0.011265 3 C 0.694046 4 O -0.495221 5 O -0.179770 6 C 0.082697 7 C -0.048316 8 Se 0.060491 9 C -0.032158 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): = 2674.3170 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1729 Y= 1.6306 Z= 2.4097 Tot= 2.9147 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H11N1O2Se1\MILO\27-Sep-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_selenomethionin e_682499\\0,1\N,0,2.3656453053,-2.2071474866,-0.6719304668\C,0,1.91653 37793,-0.8629784577,-0.3174198891\C,0,2.6241021057,-0.4766820044,0.978 6081754\O,0,3.6393715668,-0.9970940406,1.3868464759\O,0,2.035667092,0. 5576149978,1.6237121723\C,0,0.3711584705,-0.8408881875,-0.238919108\C, 0,-0.2661783189,0.5443774198,-0.3471286602\Se,0,-2.2345176217,0.352523 3601,-0.3863311271\C,0,-2.6754868266,2.2644473472,-0.5247688163\H,0,3. 3490662776,-2.3105090573,-0.4313261601\H,0,2.265868829,-2.3551964318,- 1.6729071708\H,0,2.2288947991,-0.085267378,-1.0442452194\H,0,2.5873881 354,0.7309145155,2.4102711882\H,0,0.0109248588,-1.4619037975,-1.068440 941\H,0,0.0477131119,-1.3434902572,0.6793182095\H,0,0.0370084508,1.042 7747078,-1.2738789184\H,0,-0.0064792964,1.1740650131,0.5037732411\H,0, -2.3053868637,2.8022849139,0.3501601187\H,0,-2.2571885341,2.683791675, -1.4419465258\H,0,-3.7648122974,2.3329498974,-0.558705628\\Version=IA6 4L-G03RevC.02\State=1-A\HF=-2789.8767861\RMSD=2.509e-09\Dipole=0.37885 52,1.0309098,-0.329656\PG=C01 [X(C5H11N1O2Se1)]\\@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 1 minutes 6.9 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 05:25:03 2006.