Entering Gaussian System, Link 0=g03 Initial command: /gpfs/projects/SAC/rw_dp_bl/g03/l1.exe /dsgpfs/projects/SAC/rw_dp_bl/flo-gaus_rcw/floB/Gau-626716.inp -scrdir=/dsgpfs/projects/SAC/rw_dp_bl/flo-gaus_rcw/floB/ Entering Link 1 = /gpfs/projects/SAC/rw_dp_bl/g03/l1.exe PID= 483456. 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.01, 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: IBM64-G03RevC.01 3-Apr-2004 16-Aug-2007 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. %mem=256MB %chk=floB_opt.chk ------------------- #P b3lyp/6-31G* Opt ------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Aug 16 18:18:57 2007, MaxMem= 33554432 cpu: .1 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l101.exe) ------------------ floB B3LYP geo opt ------------------ Symbolic Z-matrix: Charge = -2 Multiplicity = 1 C 0. 0. 0. H 0.21736 -0.22044 -1.04707 H 0.48301 -0.75558 0.63578 H 0.42588 0.9826 0.25166 N -1.43467 -0.02059 0.14557 H -1.84082 0.15354 1.05208 C -2.28294 -0.20843 -0.92157 O -1.8435 -0.36405 -2.06548 C -3.74322 -0.20028 -0.60194 C -4.25608 -0.20043 0.7001 H -3.64537 -0.23854 1.60072 C -5.62646 -0.17404 0.97443 C -6.05849 -0.16665 2.47082 O -5.10504 -0.19642 3.29291 O -7.29277 -0.12873 2.66568 C -6.53035 -0.15396 -0.10452 C -6.0184 -0.16696 -1.41819 H -6.71876 -0.1557 -2.25003 C -4.65249 -0.19058 -1.67122 H -4.2687 -0.19871 -2.68668 C -8.02756 -0.12208 0.02101 C -8.76166 -1.32421 -0.0508 C -8.1852 -2.63358 -0.02753 H -7.10644 -2.70753 0.08145 C -8.94352 -3.76563 -0.12791 H -8.48231 -4.75122 -0.10529 C -10.4006 -3.73145 -0.26497 O -11.08838 -4.77693 -0.37398 C -10.97079 -2.40002 -0.27206 H -12.04772 -2.29804 -0.37131 C -10.18852 -1.27466 -0.16733 O -10.83525 -0.06258 -0.20688 C -10.13746 1.12097 -0.17231 C -8.70987 1.11015 -0.05575 C -8.07826 2.3937 -0.03703 H -6.99742 2.42171 0.07302 C -8.78755 3.55675 -0.14236 H -8.28477 4.52191 -0.12305 C -10.24471 3.58421 -0.28006 O -10.88715 4.65776 -0.39367 C -10.87106 2.27834 -0.28172 H -11.95134 2.22193 -0.38072 Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 1 14 1 12 16 12 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 IAtSpn= 0 1 1 1 2 1 0 0 0 0 AtZEff= .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 AtQMom= .0000000 .0000000 .0000000 .0000000 1.5600000 .0000000 .0000000 .0000000 .0000000 .0000000 AtGFac= .0000000 2.7928460 2.7928460 2.7928460 .4037610 2.7928460 .0000000 .0000000 .0000000 .0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 16 16 12 12 1 12 1 AtmWgt= 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 IAtSpn= 1 0 0 0 0 0 0 1 0 1 AtZEff= .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 AtQMom= .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 AtGFac= 2.7928460 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 2.7928460 .0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 12 1 12 1 12 16 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 IAtSpn= 0 0 0 1 0 1 0 0 0 1 AtZEff= .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 AtQMom= .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 AtGFac= .0000000 .0000000 .0000000 2.7928460 .0000000 2.7928460 .0000000 .0000000 .0000000 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 16 12 12 12 1 12 1 12 16 AtmWgt= 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 IAtSpn= 0 0 0 0 0 1 0 1 0 0 AtZEff= .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 AtQMom= .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 AtGFac= .0000000 .0000000 .0000000 .0000000 .0000000 2.7928460 .0000000 2.7928460 .0000000 .0000000 Atom 41 42 IAtWgt= 12 1 AtmWgt= 12.0000000 1.0078250 IAtSpn= 0 1 AtZEff= .0000000 .0000000 AtQMom= .0000000 .0000000 AtGFac= .0000000 2.7928460 Leave Link 101 at Thu Aug 16 18:18:58 2007, MaxMem= 33554432 cpu: .1 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 estimate D2E/DX2 ! ! R2 R(1,3) 1.0993 estimate D2E/DX2 ! ! R3 R(1,4) 1.1001 estimate D2E/DX2 ! ! R4 R(1,5) 1.4422 estimate D2E/DX2 ! ! R5 R(5,6) 1.0085 estimate D2E/DX2 ! ! R6 R(5,7) 1.3761 estimate D2E/DX2 ! ! R7 R(7,8) 1.2353 estimate D2E/DX2 ! ! R8 R(7,9) 1.4949 estimate D2E/DX2 ! ! R9 R(9,10) 1.3994 estimate D2E/DX2 ! ! R10 R(9,19) 1.4036 estimate D2E/DX2 ! ! R11 R(10,11) 1.0888 estimate D2E/DX2 ! ! R12 R(10,12) 1.3978 estimate D2E/DX2 ! ! R13 R(12,13) 1.5575 estimate D2E/DX2 ! ! R14 R(12,16) 1.4077 estimate D2E/DX2 ! ! R15 R(13,14) 1.2593 estimate D2E/DX2 ! ! R16 R(13,15) 1.2501 estimate D2E/DX2 ! ! R17 R(16,17) 1.41 estimate D2E/DX2 ! ! R18 R(16,21) 1.5028 estimate D2E/DX2 ! ! R19 R(17,18) 1.0875 estimate D2E/DX2 ! ! R20 R(17,19) 1.3894 estimate D2E/DX2 ! ! R21 R(19,20) 1.0856 estimate D2E/DX2 ! ! R22 R(21,22) 1.4104 estimate D2E/DX2 ! ! R23 R(21,34) 1.4106 estimate D2E/DX2 ! ! R24 R(22,23) 1.4308 estimate D2E/DX2 ! ! R25 R(22,31) 1.4325 estimate D2E/DX2 ! ! R26 R(23,24) 1.0868 estimate D2E/DX2 ! ! R27 R(23,25) 1.3663 estimate D2E/DX2 ! ! R28 R(25,26) 1.0884 estimate D2E/DX2 ! ! R29 R(25,27) 1.4639 estimate D2E/DX2 ! ! R30 R(27,28) 1.2562 estimate D2E/DX2 ! ! R31 R(27,29) 1.4484 estimate D2E/DX2 ! ! R32 R(29,30) 1.0863 estimate D2E/DX2 ! ! R33 R(29,31) 1.3745 estimate D2E/DX2 ! ! R34 R(31,32) 1.3744 estimate D2E/DX2 ! ! R35 R(32,33) 1.3744 estimate D2E/DX2 ! ! R36 R(33,34) 1.4324 estimate D2E/DX2 ! ! R37 R(33,41) 1.3746 estimate D2E/DX2 ! ! R38 R(34,35) 1.4307 estimate D2E/DX2 ! ! R39 R(35,36) 1.0868 estimate D2E/DX2 ! ! R40 R(35,37) 1.3663 estimate D2E/DX2 ! ! R41 R(37,38) 1.0884 estimate D2E/DX2 ! ! R42 R(37,39) 1.4639 estimate D2E/DX2 ! ! R43 R(39,40) 1.2562 estimate D2E/DX2 ! ! R44 R(39,41) 1.4483 estimate D2E/DX2 ! ! R45 R(41,42) 1.0863 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.1709 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.8222 estimate D2E/DX2 ! ! A3 A(2,1,5) 106.9745 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.1509 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.6483 estimate D2E/DX2 ! ! A6 A(4,1,5) 112.0107 estimate D2E/DX2 ! ! A7 A(1,5,6) 119.268 estimate D2E/DX2 ! ! A8 A(1,5,7) 122.4728 estimate D2E/DX2 ! ! A9 A(6,5,7) 118.1891 estimate D2E/DX2 ! ! A10 A(5,7,8) 121.0671 estimate D2E/DX2 ! ! A11 A(5,7,9) 115.8244 estimate D2E/DX2 ! ! A12 A(8,7,9) 123.107 estimate D2E/DX2 ! ! A13 A(7,9,10) 123.8447 estimate D2E/DX2 ! ! A14 A(7,9,19) 118.0312 estimate D2E/DX2 ! ! A15 A(10,9,19) 118.1241 estimate D2E/DX2 ! ! A16 A(9,10,11) 124.3361 estimate D2E/DX2 ! ! A17 A(9,10,12) 122.8127 estimate D2E/DX2 ! ! A18 A(11,10,12) 112.8428 estimate D2E/DX2 ! ! A19 A(10,12,13) 117.4249 estimate D2E/DX2 ! ! A20 A(10,12,16) 118.6432 estimate D2E/DX2 ! ! A21 A(13,12,16) 123.9319 estimate D2E/DX2 ! ! A22 A(12,13,14) 114.6496 estimate D2E/DX2 ! ! A23 A(12,13,15) 115.0723 estimate D2E/DX2 ! ! A24 A(14,13,15) 130.2779 estimate D2E/DX2 ! ! A25 A(12,16,17) 118.7408 estimate D2E/DX2 ! ! A26 A(12,16,21) 125.1703 estimate D2E/DX2 ! ! A27 A(17,16,21) 116.0887 estimate D2E/DX2 ! ! A28 A(16,17,18) 118.6043 estimate D2E/DX2 ! ! A29 A(16,17,19) 121.7902 estimate D2E/DX2 ! ! A30 A(18,17,19) 119.6054 estimate D2E/DX2 ! ! A31 A(9,19,17) 119.8835 estimate D2E/DX2 ! ! A32 A(9,19,20) 118.9153 estimate D2E/DX2 ! ! A33 A(17,19,20) 121.201 estimate D2E/DX2 ! ! A34 A(16,21,22) 119.7508 estimate D2E/DX2 ! ! A35 A(16,21,34) 119.7281 estimate D2E/DX2 ! ! A36 A(22,21,34) 119.342 estimate D2E/DX2 ! ! A37 A(21,22,23) 124.7123 estimate D2E/DX2 ! ! A38 A(21,22,31) 119.546 estimate D2E/DX2 ! ! A39 A(23,22,31) 115.7396 estimate D2E/DX2 ! ! A40 A(22,23,24) 117.6335 estimate D2E/DX2 ! ! A41 A(22,23,25) 122.2371 estimate D2E/DX2 ! ! A42 A(24,23,25) 120.1279 estimate D2E/DX2 ! ! A43 A(23,25,26) 120.9027 estimate D2E/DX2 ! ! A44 A(23,25,27) 122.6822 estimate D2E/DX2 ! ! A45 A(26,25,27) 116.4147 estimate D2E/DX2 ! ! A46 A(25,27,28) 122.2531 estimate D2E/DX2 ! ! A47 A(25,27,29) 114.4409 estimate D2E/DX2 ! ! A48 A(28,27,29) 123.305 estimate D2E/DX2 ! ! A49 A(27,29,30) 118.4911 estimate D2E/DX2 ! ! A50 A(27,29,31) 121.8828 estimate D2E/DX2 ! ! A51 A(30,29,31) 119.6243 estimate D2E/DX2 ! ! A52 A(22,31,29) 123.0087 estimate D2E/DX2 ! ! A53 A(22,31,32) 120.1028 estimate D2E/DX2 ! ! A54 A(29,31,32) 116.8748 estimate D2E/DX2 ! ! A55 A(31,32,33) 121.3209 estimate D2E/DX2 ! ! A56 A(32,33,34) 120.1027 estimate D2E/DX2 ! ! A57 A(32,33,41) 116.878 estimate D2E/DX2 ! ! A58 A(34,33,41) 123.0058 estimate D2E/DX2 ! ! A59 A(21,34,33) 119.5452 estimate D2E/DX2 ! ! A60 A(21,34,35) 124.7127 estimate D2E/DX2 ! ! A61 A(33,34,35) 115.7402 estimate D2E/DX2 ! ! A62 A(34,35,36) 117.6146 estimate D2E/DX2 ! ! A63 A(34,35,37) 122.2422 estimate D2E/DX2 ! ! A64 A(36,35,37) 120.1416 estimate D2E/DX2 ! ! A65 A(35,37,38) 120.9074 estimate D2E/DX2 ! ! A66 A(35,37,39) 122.6795 estimate D2E/DX2 ! ! A67 A(38,37,39) 116.4126 estimate D2E/DX2 ! ! A68 A(37,39,40) 122.2471 estimate D2E/DX2 ! ! A69 A(37,39,41) 114.4358 estimate D2E/DX2 ! ! A70 A(40,39,41) 123.3161 estimate D2E/DX2 ! ! A71 A(33,41,39) 121.8871 estimate D2E/DX2 ! ! A72 A(33,41,42) 119.6207 estimate D2E/DX2 ! ! A73 A(39,41,42) 118.4903 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 179.4432 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -3.6578 estimate D2E/DX2 ! ! D3 D(3,1,5,6) 60.0662 estimate D2E/DX2 ! ! D4 D(3,1,5,7) -123.0348 estimate D2E/DX2 ! ! D5 D(4,1,5,6) -61.3974 estimate D2E/DX2 ! ! D6 D(4,1,5,7) 115.5016 estimate D2E/DX2 ! ! D7 D(1,5,7,8) -0.2958 estimate D2E/DX2 ! ! D8 D(1,5,7,9) -179.8739 estimate D2E/DX2 ! ! D9 D(6,5,7,8) 176.6351 estimate D2E/DX2 ! ! D10 D(6,5,7,9) -2.9431 estimate D2E/DX2 ! ! D11 D(5,7,9,10) -9.0923 estimate D2E/DX2 ! ! D12 D(5,7,9,19) 170.8425 estimate D2E/DX2 ! ! D13 D(8,7,9,10) 171.3391 estimate D2E/DX2 ! ! D14 D(8,7,9,19) -8.7261 estimate D2E/DX2 ! ! D15 D(7,9,10,11) -2.0453 estimate D2E/DX2 ! ! D16 D(7,9,10,12) 179.0893 estimate D2E/DX2 ! ! D17 D(19,9,10,11) 178.0201 estimate D2E/DX2 ! ! D18 D(19,9,10,12) -0.8454 estimate D2E/DX2 ! ! D19 D(7,9,19,17) -179.2471 estimate D2E/DX2 ! ! D20 D(7,9,19,20) 0.5656 estimate D2E/DX2 ! ! D21 D(10,9,19,17) 0.6914 estimate D2E/DX2 ! ! D22 D(10,9,19,20) -179.4959 estimate D2E/DX2 ! ! D23 D(9,10,12,13) -179.5503 estimate D2E/DX2 ! ! D24 D(9,10,12,16) 0.3643 estimate D2E/DX2 ! ! D25 D(11,10,12,13) 1.4663 estimate D2E/DX2 ! ! D26 D(11,10,12,16) -178.6191 estimate D2E/DX2 ! ! D27 D(10,12,13,14) -0.5378 estimate D2E/DX2 ! ! D28 D(10,12,13,15) 179.286 estimate D2E/DX2 ! ! D29 D(16,12,13,14) 179.5525 estimate D2E/DX2 ! ! D30 D(16,12,13,15) -0.6237 estimate D2E/DX2 ! ! D31 D(10,12,16,17) 0.2645 estimate D2E/DX2 ! ! D32 D(10,12,16,21) -179.875 estimate D2E/DX2 ! ! D33 D(13,12,16,17) -179.8269 estimate D2E/DX2 ! ! D34 D(13,12,16,21) 0.0337 estimate D2E/DX2 ! ! D35 D(12,16,17,18) 179.7423 estimate D2E/DX2 ! ! D36 D(12,16,17,19) -0.403 estimate D2E/DX2 ! ! D37 D(21,16,17,18) -0.1308 estimate D2E/DX2 ! ! D38 D(21,16,17,19) 179.7239 estimate D2E/DX2 ! ! D39 D(12,16,21,22) -96.087 estimate D2E/DX2 ! ! D40 D(12,16,21,34) 96.3996 estimate D2E/DX2 ! ! D41 D(17,16,21,22) 83.7769 estimate D2E/DX2 ! ! D42 D(17,16,21,34) -83.7365 estimate D2E/DX2 ! ! D43 D(16,17,19,9) -0.0856 estimate D2E/DX2 ! ! D44 D(16,17,19,20) -179.894 estimate D2E/DX2 ! ! D45 D(18,17,19,9) 179.7677 estimate D2E/DX2 ! ! D46 D(18,17,19,20) -0.0407 estimate D2E/DX2 ! ! D47 D(16,21,22,23) 10.3679 estimate D2E/DX2 ! ! D48 D(16,21,22,31) -169.0803 estimate D2E/DX2 ! ! D49 D(34,21,22,23) 177.9295 estimate D2E/DX2 ! ! D50 D(34,21,22,31) -1.5186 estimate D2E/DX2 ! ! D51 D(16,21,34,33) 169.078 estimate D2E/DX2 ! ! D52 D(16,21,34,35) -10.4005 estimate D2E/DX2 ! ! D53 D(22,21,34,33) 1.5134 estimate D2E/DX2 ! ! D54 D(22,21,34,35) -177.965 estimate D2E/DX2 ! ! D55 D(21,22,23,24) 1.8107 estimate D2E/DX2 ! ! D56 D(21,22,23,25) -178.6242 estimate D2E/DX2 ! ! D57 D(31,22,23,24) -178.7223 estimate D2E/DX2 ! ! D58 D(31,22,23,25) 0.8429 estimate D2E/DX2 ! ! D59 D(21,22,31,29) 178.5279 estimate D2E/DX2 ! ! D60 D(21,22,31,32) -0.086 estimate D2E/DX2 ! ! D61 D(23,22,31,29) -0.9685 estimate D2E/DX2 ! ! D62 D(23,22,31,32) -179.5824 estimate D2E/DX2 ! ! D63 D(22,23,25,26) -179.8476 estimate D2E/DX2 ! ! D64 D(22,23,25,27) -0.0845 estimate D2E/DX2 ! ! D65 D(24,23,25,26) -0.2931 estimate D2E/DX2 ! ! D66 D(24,23,25,27) 179.4701 estimate D2E/DX2 ! ! D67 D(23,25,27,28) 179.0612 estimate D2E/DX2 ! ! D68 D(23,25,27,29) -0.5724 estimate D2E/DX2 ! ! D69 D(26,25,27,28) -1.1658 estimate D2E/DX2 ! ! D70 D(26,25,27,29) 179.2007 estimate D2E/DX2 ! ! D71 D(25,27,29,30) 179.9604 estimate D2E/DX2 ! ! D72 D(25,27,29,31) 0.4514 estimate D2E/DX2 ! ! D73 D(28,27,29,30) 0.3312 estimate D2E/DX2 ! ! D74 D(28,27,29,31) -179.1778 estimate D2E/DX2 ! ! D75 D(27,29,31,22) 0.3245 estimate D2E/DX2 ! ! D76 D(27,29,31,32) 178.9802 estimate D2E/DX2 ! ! D77 D(30,29,31,22) -179.179 estimate D2E/DX2 ! ! D78 D(30,29,31,32) -0.5233 estimate D2E/DX2 ! ! D79 D(22,31,32,33) 1.7462 estimate D2E/DX2 ! ! D80 D(29,31,32,33) -176.9507 estimate D2E/DX2 ! ! D81 D(31,32,33,34) -1.7515 estimate D2E/DX2 ! ! D82 D(31,32,33,41) 176.9539 estimate D2E/DX2 ! ! D83 D(32,33,34,21) 0.0967 estimate D2E/DX2 ! ! D84 D(32,33,34,35) 179.6208 estimate D2E/DX2 ! ! D85 D(41,33,34,21) -178.5264 estimate D2E/DX2 ! ! D86 D(41,33,34,35) 0.9977 estimate D2E/DX2 ! ! D87 D(32,33,41,39) -178.9825 estimate D2E/DX2 ! ! D88 D(32,33,41,42) 0.5149 estimate D2E/DX2 ! ! D89 D(34,33,41,39) -0.3179 estimate D2E/DX2 ! ! D90 D(34,33,41,42) 179.1795 estimate D2E/DX2 ! ! D91 D(21,34,35,36) -1.8505 estimate D2E/DX2 ! ! D92 D(21,34,35,37) 178.6114 estimate D2E/DX2 ! ! D93 D(33,34,35,36) 178.6532 estimate D2E/DX2 ! ! D94 D(33,34,35,37) -0.8849 estimate D2E/DX2 ! ! D95 D(34,35,37,38) 179.8431 estimate D2E/DX2 ! ! D96 D(34,35,37,39) 0.104 estimate D2E/DX2 ! ! D97 D(36,35,37,38) 0.3165 estimate D2E/DX2 ! ! D98 D(36,35,37,39) -179.4226 estimate D2E/DX2 ! ! D99 D(35,37,39,40) -179.0593 estimate D2E/DX2 ! ! D100 D(35,37,39,41) 0.5891 estimate D2E/DX2 ! ! D101 D(38,37,39,40) 1.1907 estimate D2E/DX2 ! ! D102 D(38,37,39,41) -179.161 estimate D2E/DX2 ! ! D103 D(37,39,41,33) -0.4808 estimate D2E/DX2 ! ! D104 D(37,39,41,42) -179.9837 estimate D2E/DX2 ! ! D105 D(40,39,41,33) 179.1633 estimate D2E/DX2 ! ! D106 D(40,39,41,42) -0.3395 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 234 maximum allowed number of steps= 252. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Aug 16 18:18:58 2007, MaxMem= 33554432 cpu: .1 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 .000000 .000000 .000000 2 1 0 .217362 -.220437 -1.047066 3 1 0 .483013 -.755582 .635779 4 1 0 .425882 .982599 .251660 5 7 0 -1.434673 -.020594 .145568 6 1 0 -1.840821 .153544 1.052080 7 6 0 -2.282943 -.208432 -.921567 8 8 0 -1.843505 -.364052 -2.065485 9 6 0 -3.743222 -.200279 -.601939 10 6 0 -4.256083 -.200426 .700096 11 1 0 -3.645371 -.238541 1.600721 12 6 0 -5.626458 -.174038 .974430 13 6 0 -6.058493 -.166647 2.470819 14 8 0 -5.105037 -.196419 3.292912 15 8 0 -7.292766 -.128732 2.665677 16 6 0 -6.530350 -.153962 -.104518 17 6 0 -6.018400 -.166960 -1.418189 18 1 0 -6.718758 -.155697 -2.250033 19 6 0 -4.652486 -.190582 -1.671221 20 1 0 -4.268703 -.198712 -2.686684 21 6 0 -8.027562 -.122081 .021007 22 6 0 -8.761663 -1.324206 -.050797 23 6 0 -8.185200 -2.633583 -.027528 24 1 0 -7.106440 -2.707534 .081447 25 6 0 -8.943524 -3.765629 -.127914 26 1 0 -8.482310 -4.751225 -.105286 27 6 0 -10.400603 -3.731447 -.264968 28 8 0 -11.088382 -4.776925 -.373979 29 6 0 -10.970794 -2.400020 -.272056 30 1 0 -12.047719 -2.298039 -.371307 31 6 0 -10.188523 -1.274658 -.167330 32 8 0 -10.835245 -.062575 -.206876 33 6 0 -10.137461 1.120973 -.172312 34 6 0 -8.709871 1.110146 -.055752 35 6 0 -8.078256 2.393698 -.037025 36 1 0 -6.997417 2.421714 .073017 37 6 0 -8.787546 3.556752 -.142361 38 1 0 -8.284772 4.521913 -.123053 39 6 0 -10.244708 3.584207 -.280059 40 8 0 -10.887146 4.657761 -.393667 41 6 0 -10.871061 2.278335 -.281717 42 1 0 -11.951342 2.221925 -.380723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 H 1.091873 .000000 3 H 1.099282 1.785754 .000000 4 H 1.100095 1.782545 1.781035 .000000 5 N 1.442186 2.047323 2.111406 2.116440 .000000 6 H 2.125810 2.963510 2.529826 2.542823 1.008486 7 C 2.470740 2.503481 3.221058 3.183198 1.376089 8 O 2.792360 2.303253 3.586476 3.511801 2.274613 9 C 3.796598 3.985570 4.438622 4.416929 2.433198 10 C 4.317933 4.802571 4.771935 4.849891 2.881006 11 H 3.988476 4.683141 4.271065 4.459400 2.655590 12 C 5.712866 6.183755 6.146423 6.204114 4.275701 13 C 6.545079 7.194773 6.819495 6.949284 5.177628 14 O 6.078096 6.867599 6.212835 6.421087 4.838208 15 O 7.765748 8.378239 8.060779 8.163336 6.378079 16 C 6.533001 6.813548 7.077941 7.057464 5.103553 17 C 6.185489 6.247025 6.843510 6.755639 4.845339 18 H 7.087214 7.039963 7.781599 7.655068 5.803336 19 C 4.947214 4.909774 5.658164 5.555506 3.699181 20 H 5.047730 4.776358 5.824746 5.662905 4.010624 21 C 8.028518 8.314399 8.556235 8.528437 6.594847 22 C 8.861311 9.101305 9.287559 9.477543 7.444645 23 C 8.598489 8.801465 8.894087 9.343739 7.240669 24 H 7.605187 7.816474 7.856029 8.389394 6.276360 25 C 9.704790 9.865853 9.924878 10.510733 8.395411 26 H 9.722901 9.853897 9.843341 10.600002 8.491819 27 C 11.052893 11.210711 11.319020 11.819556 9.712202 28 O 12.079366 12.207968 12.291786 12.889601 10.774354 29 C 11.233540 11.424800 11.606810 11.899606 9.837362 30 H 12.270550 12.458142 12.665411 12.912838 10.866953 31 C 10.269311 10.496083 10.714294 10.859851 8.848755 32 O 10.837400 11.085620 11.370721 11.318817 9.407270 33 C 10.200705 10.477926 10.815218 10.572753 8.783094 34 C 8.780512 9.080124 9.405757 9.141813 7.365298 35 C 8.425520 8.756207 9.146910 8.625248 7.071021 36 H 7.404990 7.764572 8.146701 7.563619 6.075710 37 C 9.481124 9.806835 10.254023 9.574381 8.181995 38 H 9.439295 9.779058 10.261668 9.409710 8.223769 39 C 10.857210 11.158787 11.608468 10.996026 9.528508 40 O 11.848192 12.146351 12.635053 11.912509 10.560636 41 C 11.110812 11.392223 11.788191 11.383512 9.721783 42 H 12.162092 12.429260 12.826223 12.455180 10.765974 6 7 8 9 10 6 H .000000 7 C 2.054697 .000000 8 O 3.160241 1.235262 .000000 9 C 2.545604 1.494872 2.403687 .000000 10 C 2.466309 2.554043 3.673655 1.399400 .000000 11 H 1.926431 2.866889 4.086997 2.205164 1.088828 12 C 3.800577 3.843837 4.856740 2.456055 1.397814 13 C 4.461401 5.075905 6.195413 3.847526 2.526912 14 O 3.974784 5.072099 6.275198 4.126066 2.728266 15 O 5.692722 6.162223 7.220368 4.825111 3.618023 16 C 4.839831 4.325622 5.084884 2.831546 2.412852 17 C 4.863858 3.768553 4.229372 2.417397 2.755724 18 H 5.898631 4.630773 4.883192 3.401767 3.843180 19 C 3.929408 2.485364 2.841815 1.403645 2.404241 20 H 4.471806 2.656873 2.508946 2.149952 3.386804 21 C 6.278124 5.822074 6.531046 4.330098 3.832930 22 C 7.162272 6.631516 7.269235 5.172206 4.703932 23 C 7.013186 6.443392 7.037125 5.097262 4.678424 24 H 6.070802 5.524280 6.148147 4.250245 3.846148 25 C 8.197603 7.592554 8.107723 6.322939 5.947132 26 H 8.337004 7.728870 8.195328 6.589137 6.262540 27 C 9.491978 8.873509 9.370440 7.543435 7.152243 28 O 10.576415 9.935126 10.382793 8.657311 8.293268 29 C 9.572379 8.983523 9.522025 7.562108 7.132365 30 H 10.593255 10.001005 10.523143 8.568457 8.139870 31 C 8.556334 8.012734 8.606481 6.548670 6.090997 32 O 9.084676 8.583352 9.186768 7.104353 6.642814 33 C 8.442114 8.001384 8.635920 6.543438 6.090796 34 C 7.023263 6.617680 7.304743 5.165572 4.703736 35 C 6.716400 6.413981 7.112802 5.083342 4.677802 36 H 5.717835 5.489365 6.236705 4.233225 3.844965 37 C 7.827228 7.556033 8.203098 6.306481 5.946451 38 H 7.873252 7.683472 8.314783 6.569178 6.261661 39 C 9.174386 8.842248 9.452868 7.529626 7.151768 40 O 10.208533 9.899031 10.478598 8.641735 8.292725 41 C 9.372245 8.963771 9.573965 7.553288 7.132051 42 H 10.418914 9.983841 10.568541 8.560914 8.139592 11 12 13 14 15 11 H .000000 12 C 2.078727 .000000 13 C 2.566203 1.557527 .000000 14 O 2.235153 2.376497 1.259286 .000000 15 O 3.801273 2.374648 1.250135 2.276876 .000000 16 C 3.352327 1.407676 2.618238 3.684542 2.873307 17 C 3.840600 2.424519 3.889215 4.798914 4.278251 18 H 4.927563 3.404500 4.766814 5.773213 4.949183 19 C 3.423768 2.819284 4.374234 4.984722 5.077754 20 H 4.332663 3.904851 5.459324 6.037800 6.147977 21 C 4.659684 2.583992 3.143374 4.387715 2.744859 22 C 5.484763 3.493349 3.873709 5.081654 3.311502 23 C 5.384930 3.687878 4.104923 5.143199 3.784715 24 H 4.514767 3.066980 3.641895 4.541456 3.655569 25 C 6.595374 5.011748 5.294288 6.259017 4.874030 26 H 6.831600 5.502029 5.790472 6.610596 5.519121 27 C 7.830348 6.081425 6.248700 7.293693 5.588102 28 O 8.938388 7.268933 7.392383 8.380187 6.726954 29 C 7.863912 5.922048 6.053265 7.209158 5.226559 30 H 8.872986 6.896012 6.963572 8.126755 6.044729 31 C 6.856558 4.829847 5.024407 6.243213 4.210046 32 O 7.415704 5.342225 5.477065 6.715781 4.561260 33 C 6.865796 4.831275 5.028130 6.250487 4.208115 34 C 5.496546 3.495403 3.878604 5.090726 3.308955 35 C 5.409377 3.691561 4.113890 5.161126 3.779450 36 H 4.543902 3.070831 3.651116 4.561080 3.648821 37 C 6.624541 5.015824 5.304728 6.280785 4.868494 38 H 6.867122 5.506638 5.802334 6.636429 5.512675 39 C 7.855061 6.084931 6.257846 7.312693 5.583658 40 O 8.966307 7.272744 7.402438 8.401590 6.722326 41 C 7.879647 5.924348 6.059307 7.221455 5.223533 42 H 8.886460 6.897915 6.968661 8.137314 6.042224 16 17 18 19 20 16 C .000000 17 C 1.409962 .000000 18 H 2.153772 1.087471 .000000 19 C 2.445868 1.389354 2.146094 .000000 20 H 3.432875 2.161372 2.489033 1.085597 .000000 21 C 1.502803 2.471848 2.621397 3.776171 4.633194 22 C 2.520142 3.276350 3.221104 4.560286 5.329290 23 C 2.982109 3.565556 3.637293 4.598918 5.323406 24 H 2.624346 3.144401 3.478213 3.927949 4.691427 25 C 4.343742 4.813687 4.741791 5.794460 6.412812 26 H 4.994495 5.367500 5.369258 6.157854 6.718889 27 C 5.272855 5.765344 5.502950 6.896095 7.479647 28 O 6.497696 6.931585 6.630908 8.008629 8.533268 29 C 4.978995 5.552151 5.198960 6.838150 7.456152 30 H 5.925336 6.479980 6.042935 7.798758 8.383390 31 C 3.826504 4.492390 4.198690 5.838203 6.522965 32 O 4.307081 4.967914 4.596589 6.355093 7.020502 33 C 3.826396 4.491953 4.199326 5.835397 6.519659 34 C 2.520051 3.275859 3.222074 4.556754 5.325306 35 C 2.981801 3.564771 3.639376 4.591841 5.315447 36 H 2.623695 3.143788 3.480985 3.919842 4.682784 37 C 4.343474 4.812685 4.743885 5.786073 6.402892 38 H 4.994211 5.366503 5.371823 6.148003 6.707109 39 C 5.272682 5.764397 5.504544 6.888927 7.470941 40 O 6.497535 6.930531 6.632566 8.000597 8.523324 41 C 4.978879 5.551518 5.200038 6.833516 7.450554 42 H 5.925224 6.479422 6.043785 7.794798 8.378537 21 22 23 24 25 21 C .000000 22 C 1.410377 .000000 23 C 2.516912 1.430846 .000000 24 H 2.745303 2.161214 1.086769 .000000 25 C 3.759868 2.449401 1.366258 2.130323 .000000 26 H 4.653141 3.438818 2.139796 2.470741 1.088407 27 C 4.329045 2.920069 2.483887 3.466974 1.463910 28 O 5.584998 4.176043 3.625246 4.510616 2.384048 29 C 3.733297 2.467102 2.806043 3.892655 2.448569 30 H 4.588068 3.442273 3.892278 4.978846 3.442250 31 C 2.456350 1.432468 2.424773 3.407970 2.785052 32 O 2.817544 2.432245 3.696618 4.580712 4.159021 33 C 2.456467 2.808289 4.234262 4.889678 5.030540 34 C 1.410610 2.434908 3.780421 4.143006 4.881904 35 C 2.516959 3.780218 5.028427 5.194327 6.220471 36 H 2.744958 4.142440 5.193935 5.130413 6.489293 37 C 3.760063 4.881885 6.220631 6.489799 7.324056 38 H 4.653342 5.865983 7.156826 7.327700 8.313683 39 C 4.329313 5.132690 6.554865 7.040271 7.465676 40 O 5.585344 6.357607 7.784489 8.292590 8.648803 41 C 3.733514 4.181051 5.604052 6.258047 6.345751 42 H 4.588224 4.780999 6.155041 6.927210 6.705347 26 27 28 29 30 26 H .000000 27 C 2.178369 .000000 28 O 2.620013 1.256164 .000000 29 C 3.427613 1.448401 2.381993 .000000 30 H 4.336015 2.186083 2.658046 1.086286 .000000 31 C 3.873181 2.467858 3.621923 1.374538 2.132024 32 O 5.246910 3.694984 4.724098 2.342279 2.548417 33 C 6.101371 4.860433 5.977468 3.619639 3.921521 34 C 5.865996 5.132579 6.357373 4.180888 4.780850 35 C 7.156664 6.554590 7.784101 5.603726 6.154736 36 H 7.327193 7.039695 8.291936 6.257469 6.926691 37 C 8.313665 7.465576 8.648564 6.345591 6.705201 38 H 9.275259 8.521434 9.715533 7.426309 7.793147 39 C 8.521503 7.317330 8.404114 6.028121 6.153047 40 O 9.715730 8.404290 9.436852 7.059324 7.051991 41 C 7.426437 6.028191 7.059209 4.679428 4.726071 42 H 7.793258 6.153115 7.051854 4.726062 4.521001 31 32 33 34 35 31 C .000000 32 O 1.374394 .000000 33 C 2.396180 1.374366 .000000 34 C 2.808229 2.432145 1.432381 .000000 35 C 4.234034 3.696365 2.424553 1.430662 .000000 36 H 4.889181 4.580279 3.407637 2.160854 1.086788 37 C 5.030495 4.158938 2.784993 2.449370 1.366339 38 H 6.101349 5.246853 3.873148 3.438807 2.139941 39 C 4.860497 3.695011 2.467921 2.920105 2.483927 40 O 5.977700 4.724315 3.622140 4.176157 3.625333 41 C 3.619765 2.342380 1.374636 2.467077 2.805876 42 H 3.921627 2.548497 2.132063 3.442208 3.892098 36 37 38 39 40 36 H .000000 37 C 2.130554 .000000 38 H 2.471146 1.088435 .000000 39 C 3.467124 1.463911 2.178369 .000000 40 O 4.510842 2.384050 2.619931 1.256245 .000000 41 C 3.892494 2.448429 3.427493 1.448317 2.382112 42 H 4.978671 3.442119 4.335905 2.185988 2.658191 41 42 41 C .000000 42 H 1.086274 .000000 Stoichiometry C22H13NO6(2-) Framework group C1[X(C22H13NO6)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.127640 .120744 -.032564 2 1 0 7.345002 -.099693 -1.079630 3 1 0 7.610653 -.634838 .603215 4 1 0 7.553522 1.103343 .219096 5 7 0 5.692967 .100150 .113004 6 1 0 5.286819 .274288 1.019516 7 6 0 4.844697 -.087688 -.954131 8 8 0 5.284135 -.243308 -2.098049 9 6 0 3.384418 -.079535 -.634503 10 6 0 2.871557 -.079682 .667532 11 1 0 3.482269 -.117797 1.568157 12 6 0 1.501182 -.053294 .941866 13 6 0 1.069147 -.045903 2.438255 14 8 0 2.022603 -.075675 3.260348 15 8 0 -.165126 -.007988 2.633113 16 6 0 .597290 -.033218 -.137082 17 6 0 1.109240 -.046216 -1.450753 18 1 0 .408882 -.034953 -2.282597 19 6 0 2.475154 -.069838 -1.703785 20 1 0 2.858937 -.077968 -2.719248 21 6 0 -.899922 -.001337 -.011557 22 6 0 -1.634023 -1.203462 -.083361 23 6 0 -1.057560 -2.512839 -.060092 24 1 0 .021200 -2.586790 .048883 25 6 0 -1.815884 -3.644885 -.160478 26 1 0 -1.354670 -4.630481 -.137850 27 6 0 -3.272963 -3.610703 -.297532 28 8 0 -3.960742 -4.656181 -.406543 29 6 0 -3.843154 -2.279276 -.304620 30 1 0 -4.920079 -2.177295 -.403871 31 6 0 -3.060883 -1.153914 -.199894 32 8 0 -3.707605 .058169 -.239440 33 6 0 -3.009821 1.241717 -.204876 34 6 0 -1.582231 1.230890 -.088316 35 6 0 -.950616 2.514442 -.069589 36 1 0 .130223 2.542458 .040453 37 6 0 -1.659906 3.677496 -.174925 38 1 0 -1.157132 4.642657 -.155617 39 6 0 -3.117068 3.704951 -.312623 40 8 0 -3.759506 4.778505 -.426231 41 6 0 -3.743421 2.399079 -.314281 42 1 0 -4.823702 2.342669 -.413287 --------------------------------------------------------------------- Rotational constants (GHZ): .2174201 .1070845 .0849117 Leave Link 202 at Thu Aug 16 18:18:58 2007, MaxMem= 33554432 cpu: .2 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 461 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 461 basis functions, 864 primitive gaussians, 461 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2547.3194724596 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= .200000 ScaDFX= .800000 .720000 1.000000 .810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Aug 16 18:18:59 2007, MaxMem= 33554432 cpu: .1 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= .0. One-electron integrals computed using PRISM. NBasis= 461 RedAO= T NBF= 461 NBsUse= 461 1.00D-06 NBFU= 461 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 2676 NPtTot= 341708 NUsed= 360609 NTot= 360641 NSgBfM= 450 450 450 451. Leave Link 302 at Thu Aug 16 18:19:01 2007, MaxMem= 33554432 cpu: 5.9 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Aug 16 18:19:01 2007, MaxMem= 33554432 cpu: .2 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1353.08702740729 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Leave Link 401 at Thu Aug 16 18:19:04 2007, MaxMem= 33554432 cpu: 12.1 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 360608 words used for storage of precomputed grid. IEnd= 1128450 IEndB= 1128450 NGot= 33554432 MDV= 32655605 LenX= 32655605 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -1351.43607272265 DIIS: error= 4.13D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1351.43607272265 IErMin= 1 ErrMin= 4.13D-02 ErrMax= 4.13D-02 EMaxC= 1.00D-01 BMatC= 9.62D-01 BMatP= 9.62D-01 IDIUse=3 WtCom= 5.87D-01 WtEn= 4.13D-01 Coeff-Com: .100D+01 Coeff-En: .100D+01 Coeff: .100D+01 Gap= .073 Goal= None Shift= .000 GapD= .073 DampG= .500 DampE= .500 DampFc= .2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.54D-03 MaxDP=2.60D-01 OVMax= 4.36D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.63D-03 CP: 9.91D-01 E= -1351.74561936758 Delta-E= -.309546644935 Rises=F Damp=T DIIS: error= 2.30D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1351.74561936758 IErMin= 2 ErrMin= 2.30D-02 ErrMax= 2.30D-02 EMaxC= 1.00D-01 BMatC= 2.17D-01 BMatP= 9.62D-01 IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01 Coeff-Com: -.641D+00 .164D+01 Coeff-En: .000D+00 .100D+01 Coeff: -.494D+00 .149D+01 Gap= .119 Goal= None Shift= .000 RMSDP=2.05D-03 MaxDP=6.14D-02 DE=-3.10D-01 OVMax= 3.39D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.86D-03 CP: 9.64D-01 1.45D+00 E= -1352.17321225535 Delta-E= -.427592887774 Rises=F Damp=F DIIS: error= 1.91D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1352.17321225535 IErMin= 3 ErrMin= 1.91D-02 ErrMax= 1.91D-02 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 2.17D-01 IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01 Coeff-Com: -.416D+00 .985D+00 .432D+00 Coeff-En: .000D+00 .000D+00 .100D+01 Coeff: -.337D+00 .797D+00 .540D+00 Gap= .106 Goal= None Shift= .000 RMSDP=1.71D-03 MaxDP=6.95D-02 DE=-4.28D-01 OVMax= 2.09D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 1.06D-03 CP: 9.71D-01 1.67D+00 3.11D-01 E= -1352.25410473087 Delta-E= -.080892475516 Rises=F Damp=F DIIS: error= 1.47D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1352.25410473087 IErMin= 4 ErrMin= 1.47D-02 ErrMax= 1.47D-02 EMaxC= 1.00D-01 BMatC= 6.79D-02 BMatP= 1.40D-01 IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 Coeff-Com: -.155D+00 .407D+00 .384D+00 .364D+00 Coeff-En: .000D+00 .000D+00 .362D+00 .638D+00 Coeff: -.132D+00 .347D+00 .380D+00 .405D+00 Gap= .113 Goal= None Shift= .000 RMSDP=8.66D-04 MaxDP=4.04D-02 DE=-8.09D-02 OVMax= 1.17D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 3.72D-04 CP: 9.70D-01 1.50D+00 5.72D-01 4.88D-01 E= -1352.32276575959 Delta-E= -.068661028720 Rises=F Damp=F DIIS: error= 4.28D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1352.32276575959 IErMin= 5 ErrMin= 4.28D-03 ErrMax= 4.28D-03 EMaxC= 1.00D-01 BMatC= 6.80D-03 BMatP= 6.79D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.28D-02 Coeff-Com: -.166D-01 .652D-01 .183D+00 .301D+00 .467D+00 Coeff-En: .000D+00 .000D+00 .000D+00 .918D-01 .908D+00 Coeff: -.159D-01 .624D-01 .176D+00 .292D+00 .486D+00 Gap= .102 Goal= None Shift= .000 RMSDP=2.54D-04 MaxDP=1.12D-02 DE=-6.87D-02 OVMax= 2.92D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 1.24D-04 CP: 9.70D-01 1.51D+00 5.54D-01 5.90D-01 4.91D-01 E= -1352.32883917610 Delta-E= -.006073416506 Rises=F Damp=F DIIS: error= 2.78D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1352.32883917610 IErMin= 6 ErrMin= 2.78D-03 ErrMax= 2.78D-03 EMaxC= 1.00D-01 BMatC= 9.92D-04 BMatP= 6.80D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02 Coeff-Com: .766D-02 -.894D-02 .584D-01 .132D+00 .331D+00 .479D+00 Coeff-En: .000D+00 .000D+00 .000D+00 .000D+00 .132D+00 .868D+00 Coeff: .745D-02 -.869D-02 .568D-01 .129D+00 .326D+00 .490D+00 Gap= .102 Goal= None Shift= .000 RMSDP=9.45D-05 MaxDP=6.35D-03 DE=-6.07D-03 OVMax= 1.29D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 5.38D-05 CP: 9.70D-01 1.51D+00 5.58D-01 5.76D-01 5.81D-01 CP: 4.53D-01 E= -1352.32962245655 Delta-E= -.000783280459 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1352.32962245655 IErMin= 7 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 9.92D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: .412D-02 -.935D-02 .647D-02 .279D-01 .124D+00 .336D+00 Coeff-Com: .510D+00 Coeff-En: .000D+00 .000D+00 .000D+00 .000D+00 .000D+00 .139D+00 Coeff-En: .861D+00 Coeff: .407D-02 -.923D-02 .639D-02 .276D-01 .123D+00 .334D+00 Coeff: .515D+00 Gap= .102 Goal= None Shift= .000 RMSDP=3.30D-05 MaxDP=3.06D-03 DE=-7.83D-04 OVMax= 5.30D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 1.52D-05 CP: 9.70D-01 1.51D+00 5.57D-01 5.79D-01 5.87D-01 CP: 5.80D-01 5.51D-01 E= -1352.32973746403 Delta-E= -.000115007473 Rises=F Damp=F DIIS: error= 2.96D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1352.32973746403 IErMin= 8 ErrMin= 2.96D-04 ErrMax= 2.96D-04 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: .132D-02 -.387D-02 -.896D-03 .517D-02 .487D-01 .171D+00 Coeff-Com: .320D+00 .459D+00 Coeff-En: .000D+00 .000D+00 .000D+00 .000D+00 .000D+00 .000D+00 Coeff-En: .000D+00 .100D+01 Coeff: .132D-02 -.386D-02 -.893D-03 .516D-02 .486D-01 .170D+00 Coeff: .319D+00 .461D+00 Gap= .102 Goal= None Shift= .000 RMSDP=9.37D-06 MaxDP=5.95D-04 DE=-1.15D-04 OVMax= 1.29D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -1352.32975505471 Delta-E= -.000017590687 Rises=F Damp=F DIIS: error= 8.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1352.32975505471 IErMin= 1 ErrMin= 8.06D-05 ErrMax= 8.06D-05 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 2.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: .100D+01 Coeff: .100D+01 Gap= .102 Goal= None Shift= .000 RMSDP=9.37D-06 MaxDP=5.95D-04 DE=-1.76D-05 OVMax= 9.37D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.18D-05 CP: 1.00D+00 E= -1352.32975195239 Delta-E= .000003102325 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1352.32975505471 IErMin= 1 ErrMin= 8.06D-05 ErrMax= 1.86D-04 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 2.53D-06 IDIUse=3 WtCom= 4.23D-01 WtEn= 5.77D-01 Coeff-Com: .628D+00 .372D+00 Coeff-En: .705D+00 .295D+00 Coeff: .672D+00 .328D+00 Gap= .102 Goal= None Shift= .000 RMSDP=6.15D-06 MaxDP=4.12D-04 DE= 3.10D-06 OVMax= 7.57D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.08D-06 CP: 1.00D+00 9.78D-01 E= -1352.32975716380 Delta-E= -.000005211406 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1352.32975716380 IErMin= 3 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 2.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: .568D-01 .112D+00 .832D+00 Coeff: .568D-01 .112D+00 .832D+00 Gap= .102 Goal= None Shift= .000 RMSDP=1.50D-06 MaxDP=6.24D-05 DE=-5.21D-06 OVMax= 1.98D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 9.88D-01 8.82D-01 E= -1352.32975715222 Delta-E= .000000011577 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1352.32975716380 IErMin= 4 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: .921D-03 .556D-01 .575D+00 .368D+00 Coeff: .921D-03 .556D-01 .575D+00 .368D+00 Gap= .102 Goal= None Shift= .000 RMSDP=9.92D-07 MaxDP=4.99D-05 DE= 1.16D-08 OVMax= 1.22D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 4.12D-07 CP: 1.00D+00 9.88D-01 9.19D-01 3.02D-01 E= -1352.32975725574 Delta-E= -.000000103521 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1352.32975725574 IErMin= 5 ErrMin= 5.21D-06 ErrMax= 5.21D-06 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -.308D-02 .307D-01 .344D+00 .261D+00 .367D+00 Coeff: -.308D-02 .307D-01 .344D+00 .261D+00 .367D+00 Gap= .102 Goal= None Shift= .000 RMSDP=2.73D-07 MaxDP=1.07D-05 DE=-1.04D-07 OVMax= 3.36D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 9.88D-01 9.11D-01 3.79D-01 4.72D-01 E= -1352.32975726270 Delta-E= -.000000006962 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1352.32975726270 IErMin= 6 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 8.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -.202D-02 .132D-01 .154D+00 .124D+00 .219D+00 .492D+00 Coeff: -.202D-02 .132D-01 .154D+00 .124D+00 .219D+00 .492D+00 Gap= .102 Goal= None Shift= .000 RMSDP=6.45D-08 MaxDP=4.41D-06 DE=-6.96D-09 OVMax= 7.41D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.97D-08 CP: 1.00D+00 9.88D-01 9.13D-01 3.83D-01 5.17D-01 CP: 7.17D-01 E= -1352.32975726289 Delta-E= -.000000000193 Rises=F Damp=F DIIS: error= 8.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1352.32975726289 IErMin= 7 ErrMin= 8.50D-07 ErrMax= 8.50D-07 EMaxC= 1.00D-01 BMatC= 8.11D-11 BMatP= 3.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -.854D-03 .411D-02 .507D-01 .431D-01 .884D-01 .333D+00 Coeff-Com: .482D+00 Coeff: -.854D-03 .411D-02 .507D-01 .431D-01 .884D-01 .333D+00 Coeff: .482D+00 Gap= .102 Goal= None Shift= .000 RMSDP=2.55D-08 MaxDP=1.45D-06 DE=-1.93D-10 OVMax= 3.38D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 9.88D-01 9.12D-01 3.82D-01 5.15D-01 CP: 7.69D-01 6.64D-01 E= -1352.32975726271 Delta-E= .000000000185 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1352.32975726289 IErMin= 8 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 8.64D-12 BMatP= 8.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -.204D-03 .503D-03 .781D-02 .688D-02 .183D-01 .119D+00 Coeff-Com: .295D+00 .552D+00 Coeff: -.204D-03 .503D-03 .781D-02 .688D-02 .183D-01 .119D+00 Coeff: .295D+00 .552D+00 Gap= .102 Goal= None Shift= .000 RMSDP=8.80D-09 MaxDP=4.93D-07 DE= 1.85D-10 OVMax= 7.71D-07 SCF Done: E(RB+HF-LYP) = -1352.32975726 A.U. after 16 cycles Convg = .8802D-08 -V/T = 2.0090 S**2 = .0000 KE= 1.340246184489D+03 PE=-8.293390759093D+03 EE= 3.053495344882D+03 Leave Link 502 at Thu Aug 16 18:23:19 2007, MaxMem= 33554432 cpu: 1902.0 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -18.99579 -18.94795 -18.86720 -18.86720 -18.84061 Alpha occ. eigenvalues -- -18.84050 -14.20163 -10.12351 -10.07921 -10.04520 Alpha occ. eigenvalues -- -10.04516 -10.03026 -10.02289 -10.02283 -10.01782 Alpha occ. eigenvalues -- -10.01747 -10.01243 -10.01037 -10.00675 -10.00083 Alpha occ. eigenvalues -- -9.98849 -9.98465 -9.98444 -9.98221 -9.98221 Alpha occ. eigenvalues -- -9.96503 -9.96484 -9.95571 -9.95566 -.88383 Alpha occ. eigenvalues -- -.86532 -.77303 -.76125 -.76111 -.76090 Alpha occ. eigenvalues -- -.68906 -.67439 -.64233 -.63299 -.59292 Alpha occ. eigenvalues -- -.56760 -.55554 -.55397 -.53842 -.51373 Alpha occ. eigenvalues -- -.49675 -.45927 -.42551 -.42170 -.41865 Alpha occ. eigenvalues -- -.41040 -.38468 -.37580 -.36863 -.32255 Alpha occ. eigenvalues -- -.31603 -.31312 -.30602 -.30017 -.28095 Alpha occ. eigenvalues -- -.27560 -.26864 -.26276 -.25012 -.24417 Alpha occ. eigenvalues -- -.23906 -.23649 -.23234 -.23212 -.22691 Alpha occ. eigenvalues -- -.22101 -.21392 -.20073 -.19142 -.17764 Alpha occ. eigenvalues -- -.17415 -.17010 -.16804 -.16407 -.15475 Alpha occ. eigenvalues -- -.15380 -.14826 -.14454 -.14193 -.14005 Alpha occ. eigenvalues -- -.11821 -.11078 -.09835 -.09629 -.09063 Alpha occ. eigenvalues -- -.06476 -.05300 -.04853 -.03031 -.00450 Alpha occ. eigenvalues -- -.00164 -.00050 .00229 .00685 .02004 Alpha occ. eigenvalues -- .03992 Alpha virt. eigenvalues -- .14183 .14788 .17961 .21864 .23068 Alpha virt. eigenvalues -- .23614 .23809 .23955 .26300 .29287 Alpha virt. eigenvalues -- .29726 .29992 .30957 .31255 .32144 Alpha virt. eigenvalues -- .32340 .33755 .34184 .35769 .35937 Alpha virt. eigenvalues -- .36196 .38389 .38618 .38814 .39464 Alpha virt. eigenvalues -- .40315 .41453 .43021 .44279 .44848 Alpha virt. eigenvalues -- .46073 .46562 .48006 .48609 .48728 Alpha virt. eigenvalues -- .49638 .50063 .51391 .52829 .53659 Alpha virt. eigenvalues -- .54730 .55556 .58410 .58754 .59556 Alpha virt. eigenvalues -- .60349 .61784 .63109 .63528 .64070 Alpha virt. eigenvalues -- .65651 .66509 .66775 .68209 .68973 Alpha virt. eigenvalues -- .70124 .71072 .71628 .72326 .72723 Alpha virt. eigenvalues -- .73156 .73522 .74590 .74772 .75388 Alpha virt. eigenvalues -- .75777 .76201 .76724 .77691 .78167 Alpha virt. eigenvalues -- .78577 .79003 .79069 .79117 .80288 Alpha virt. eigenvalues -- .80621 .81216 .82017 .82266 .82639 Alpha virt. eigenvalues -- .83459 .84287 .84963 .85266 .86501 Alpha virt. eigenvalues -- .86729 .88124 .88749 .88874 .89255 Alpha virt. eigenvalues -- .89788 .90713 .90829 .91760 .91905 Alpha virt. eigenvalues -- .93744 .94745 .95030 .96625 .96688 Alpha virt. eigenvalues -- .97640 .97806 .98309 .99742 1.00074 Alpha virt. eigenvalues -- 1.00301 1.00730 1.01159 1.02368 1.02630 Alpha virt. eigenvalues -- 1.03986 1.04140 1.04290 1.05454 1.06698 Alpha virt. eigenvalues -- 1.06752 1.06983 1.07664 1.07846 1.09489 Alpha virt. eigenvalues -- 1.09864 1.11000 1.11745 1.12259 1.13278 Alpha virt. eigenvalues -- 1.14459 1.14689 1.15146 1.16019 1.17052 Alpha virt. eigenvalues -- 1.18600 1.19688 1.21137 1.22143 1.24017 Alpha virt. eigenvalues -- 1.24255 1.24480 1.24952 1.25102 1.25295 Alpha virt. eigenvalues -- 1.25702 1.27205 1.28500 1.29330 1.29575 Alpha virt. eigenvalues -- 1.32051 1.32901 1.33555 1.34860 1.35684 Alpha virt. eigenvalues -- 1.36474 1.37113 1.37389 1.38000 1.39739 Alpha virt. eigenvalues -- 1.41173 1.41753 1.42082 1.42650 1.44377 Alpha virt. eigenvalues -- 1.45208 1.46014 1.47002 1.47869 1.48475 Alpha virt. eigenvalues -- 1.50065 1.51143 1.51486 1.52464 1.53645 Alpha virt. eigenvalues -- 1.56568 1.58015 1.58309 1.59395 1.59765 Alpha virt. eigenvalues -- 1.61281 1.61956 1.64071 1.64474 1.64675 Alpha virt. eigenvalues -- 1.65631 1.65881 1.66101 1.67404 1.67741 Alpha virt. eigenvalues -- 1.69103 1.69443 1.70047 1.70617 1.71310 Alpha virt. eigenvalues -- 1.72132 1.72431 1.74506 1.76278 1.80580 Alpha virt. eigenvalues -- 1.83110 1.87806 1.88476 1.88700 1.90506 Alpha virt. eigenvalues -- 1.90570 1.91540 1.93561 1.95002 1.95650 Alpha virt. eigenvalues -- 1.96799 1.97675 1.99348 2.00188 2.00334 Alpha virt. eigenvalues -- 2.01157 2.01407 2.02841 2.02911 2.03529 Alpha virt. eigenvalues -- 2.04333 2.05141 2.05683 2.06874 2.07358 Alpha virt. eigenvalues -- 2.08841 2.10205 2.11141 2.11909 2.12947 Alpha virt. eigenvalues -- 2.13395 2.13635 2.13733 2.14365 2.14725 Alpha virt. eigenvalues -- 2.15608 2.16042 2.16637 2.18098 2.18346 Alpha virt. eigenvalues -- 2.18476 2.18812 2.19395 2.20081 2.20998 Alpha virt. eigenvalues -- 2.21157 2.22299 2.23172 2.23697 2.24703 Alpha virt. eigenvalues -- 2.26482 2.26921 2.27266 2.27925 2.31686 Alpha virt. eigenvalues -- 2.32664 2.33620 2.33781 2.35849 2.36056 Alpha virt. eigenvalues -- 2.36736 2.37510 2.40069 2.40527 2.41770 Alpha virt. eigenvalues -- 2.42717 2.44516 2.44871 2.45475 2.46161 Alpha virt. eigenvalues -- 2.46296 2.46516 2.47124 2.48449 2.52410 Alpha virt. eigenvalues -- 2.53980 2.54344 2.54759 2.55264 2.58527 Alpha virt. eigenvalues -- 2.60588 2.60935 2.62809 2.63585 2.64391 Alpha virt. eigenvalues -- 2.65805 2.66678 2.71516 2.73341 2.75923 Alpha virt. eigenvalues -- 2.76792 2.77373 2.80255 2.80382 2.83393 Alpha virt. eigenvalues -- 2.83708 2.84019 2.84589 2.85069 2.85774 Alpha virt. eigenvalues -- 2.86335 2.88476 2.89914 2.90715 2.91716 Alpha virt. eigenvalues -- 2.92280 2.93347 2.96309 2.97056 2.98989 Alpha virt. eigenvalues -- 3.00312 3.03375 3.05090 3.05911 3.06015 Alpha virt. eigenvalues -- 3.06991 3.12898 3.14636 3.16411 3.18408 Alpha virt. eigenvalues -- 3.19599 3.21629 3.23437 3.25119 3.27003 Alpha virt. eigenvalues -- 3.28215 3.29748 3.31763 3.31974 3.38042 Alpha virt. eigenvalues -- 3.39736 3.45557 3.52459 3.62954 3.68274 Alpha virt. eigenvalues -- 3.72186 4.12471 4.17444 4.20435 4.20466 Alpha virt. eigenvalues -- 4.22944 4.30531 4.31167 4.32045 4.33200 Alpha virt. eigenvalues -- 4.33422 4.37873 4.39006 4.41723 4.44867 Alpha virt. eigenvalues -- 4.46024 4.50450 4.54361 4.55808 4.56446 Alpha virt. eigenvalues -- 4.61475 4.69217 4.73813 4.78298 4.79729 Alpha virt. eigenvalues -- 4.90022 4.95089 4.97146 4.98019 5.13308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953062 .367863 .376035 .376059 .285315 -.032813 2 H .367863 .511203 -.025360 -.027584 -.045353 .004154 3 H .376035 -.025360 .612598 -.049549 -.045372 -.000070 4 H .376059 -.027584 -.049549 .617702 -.045464 -.000993 5 N .285315 -.045353 -.045372 -.045464 7.131649 .289832 6 H -.032813 .004154 -.000070 -.000993 .289832 .391247 7 C -.024313 .000118 .000899 .000914 .242815 -.007224 8 O -.011279 .029277 .000515 .000533 -.111902 .003669 9 C .005754 .001223 -.000005 -.000078 -.089979 -.013367 10 C .000121 -.000044 -.000018 .000016 -.015556 .017278 11 H -.000071 -.000011 -.000021 .000023 .000782 .008747 12 C .000000 .000001 -.000001 .000000 .000285 .000706 13 C .000000 .000000 .000000 .000000 .000007 -.000082 14 O .000000 .000000 .000000 .000000 .000013 -.000250 15 O .000000 .000000 .000000 .000000 .000000 .000000 16 C .000000 .000000 .000000 .000000 -.000014 .000003 17 C .000001 .000000 .000000 .000000 -.000112 .000009 18 H .000000 .000000 .000000 .000000 .000001 .000000 19 C -.000176 -.000046 .000001 .000005 .008276 -.000572 20 H -.000006 -.000018 .000000 .000000 .000619 -.000054 21 C .000000 .000000 .000000 .000000 .000000 .000000 22 C .000000 .000000 .000000 .000000 .000000 .000000 23 C .000000 .000000 .000000 .000000 .000000 .000000 24 H .000000 .000000 .000000 .000000 .000000 .000000 25 C .000000 .000000 .000000 .000000 .000000 .000000 26 H .000000 .000000 .000000 .000000 .000000 .000000 27 C .000000 .000000 .000000 .000000 .000000 .000000 28 O .000000 .000000 .000000 .000000 .000000 .000000 29 C .000000 .000000 .000000 .000000 .000000 .000000 30 H .000000 .000000 .000000 .000000 .000000 .000000 31 C .000000 .000000 .000000 .000000 .000000 .000000 32 O .000000 .000000 .000000 .000000 .000000 .000000 33 C .000000 .000000 .000000 .000000 .000000 .000000 34 C .000000 .000000 .000000 .000000 .000000 .000000 35 C .000000 .000000 .000000 .000000 .000000 .000000 36 H .000000 .000000 .000000 .000000 .000000 .000000 37 C .000000 .000000 .000000 .000000 .000000 .000000 38 H .000000 .000000 .000000 .000000 .000000 .000000 39 C .000000 .000000 .000000 .000000 .000000 .000000 40 O .000000 .000000 .000000 .000000 .000000 .000000 41 C .000000 .000000 .000000 .000000 .000000 .000000 42 H .000000 .000000 .000000 .000000 .000000 .000000 7 8 9 10 11 12 1 C -.024313 -.011279 .005754 .000121 -.000071 .000000 2 H .000118 .029277 .001223 -.000044 -.000011 .000001 3 H .000899 .000515 -.000005 -.000018 -.000021 -.000001 4 H .000914 .000533 -.000078 .000016 .000023 .000000 5 N .242815 -.111902 -.089979 -.015556 .000782 .000285 6 H -.007224 .003669 -.013367 .017278 .008747 .000706 7 C 4.423668 .583635 .308819 -.029263 -.008499 .003827 8 O .583635 8.143158 -.089638 .003676 -.000039 -.000047 9 C .308819 -.089638 5.092376 .347643 -.049654 -.028598 10 C -.029263 .003676 .347643 5.481418 .284744 .408128 11 H -.008499 -.000039 -.049654 .284744 .609973 -.034640 12 C .003827 -.000047 -.028598 .408128 -.034640 5.283870 13 C -.000102 .000000 .005934 -.029896 -.007711 .191284 14 O -.000034 .000000 .001902 -.008506 .051875 -.145455 15 O .000000 .000000 -.000061 .005997 .000881 -.114441 16 C .000381 -.000010 -.027658 -.072992 .007680 .459733 17 C .006988 .000898 -.020757 -.062937 .000180 -.012434 18 H -.000147 -.000001 .003900 .000676 .000025 .004970 19 C -.036909 .000575 .497660 -.062313 .004793 -.041436 20 H -.009680 .015137 -.048147 .005632 -.000127 .000495 21 C .000003 .000000 .000170 .009210 -.000199 -.030015 22 C .000000 .000000 .000022 .000065 .000000 -.000011 23 C .000000 .000000 -.000006 -.000234 .000000 -.000028 24 H -.000001 .000000 -.000014 .000247 -.000006 .002257 25 C .000000 .000000 .000000 -.000003 .000000 .000031 26 H .000000 .000000 .000000 .000000 .000000 .000000 27 C .000000 .000000 .000000 .000000 .000000 .000001 28 O .000000 .000000 .000000 .000000 .000000 .000000 29 C .000000 .000000 .000000 .000000 .000000 -.000003 30 H .000000 .000000 .000000 .000000 .000000 .000000 31 C .000000 .000000 .000000 .000006 .000000 -.000127 32 O .000000 .000000 .000000 .000000 .000000 .000005 33 C .000000 .000000 .000000 .000005 .000000 -.000128 34 C .000000 .000000 .000034 .000065 .000000 .000396 35 C .000000 .000000 -.000014 -.000227 .000000 -.000100 36 H -.000001 .000000 -.000002 .000232 -.000005 .002254 37 C .000000 .000000 .000000 -.000003 .000000 .000028 38 H .000000 .000000 .000000 .000000 .000000 .000000 39 C .000000 .000000 .000000 .000000 .000000 .000001 40 O .000000 .000000 .000000 .000000 .000000 .000000 41 C .000000 .000000 .000000 .000000 .000000 -.000003 42 H .000000 .000000 .000000 .000000 .000000 .000000 13 14 15 16 17 18 1 C .000000 .000000 .000000 .000000 .000001 .000000 2 H .000000 .000000 .000000 .000000 .000000 .000000 3 H .000000 .000000 .000000 .000000 .000000 .000000 4 H .000000 .000000 .000000 .000000 .000000 .000000 5 N .000007 .000013 .000000 -.000014 -.000112 .000001 6 H -.000082 -.000250 .000000 .000003 .000009 .000000 7 C -.000102 -.000034 .000000 .000381 .006988 -.000147 8 O .000000 .000000 .000000 -.000010 .000898 -.000001 9 C .005934 .001902 -.000061 -.027658 -.020757 .003900 10 C -.029896 -.008506 .005997 -.072992 -.062937 .000676 11 H -.007711 .051875 .000881 .007680 .000180 .000025 12 C .191284 -.145455 -.114441 .459733 -.012434 .004970 13 C 4.339173 .504692 .491886 -.029292 .005564 -.000025 14 O .504692 8.305904 -.080470 .003900 -.000055 .000001 15 O .491886 -.080470 8.278538 -.012674 .000711 .000014 16 C -.029292 .003900 -.012674 5.177306 .476473 -.043269 17 C .005564 -.000055 .000711 .476473 5.068488 .350195 18 H -.000025 .000001 .000014 -.043269 .350195 .616036 19 C -.000125 -.000003 -.000018 -.023926 .452361 -.046422 20 H .000008 .000000 .000000 .004003 -.044453 -.005224 21 C -.004376 .000129 .024886 .275149 -.066357 -.002074 22 C -.000331 -.000009 -.002786 -.066880 -.004699 .001698 23 C .000436 -.000003 .000429 -.016980 .000148 .000570 24 H .000057 -.000013 -.000077 .013079 .001420 -.000052 25 C .000020 .000000 .000030 .000376 .000031 .000000 26 H .000000 .000000 .000000 -.000011 .000000 .000000 27 C .000000 .000000 .000000 .000005 .000000 .000000 28 O .000000 .000000 .000000 .000000 .000000 .000000 29 C .000001 .000000 .000004 -.000091 -.000008 .000000 30 H .000000 .000000 .000000 .000002 .000000 .000000 31 C -.000067 .000000 -.000505 .007869 -.000005 -.000193 32 O -.000001 .000000 .000005 -.000229 .000000 -.000006 33 C -.000064 .000000 -.000510 .007882 -.000002 -.000192 34 C -.000379 -.000009 -.002944 -.066815 -.004728 .001700 35 C .000425 -.000003 .000466 -.016962 .000130 .000565 36 H .000065 -.000013 -.000070 .013106 .001407 -.000049 37 C .000020 .000000 .000031 .000375 .000031 .000000 38 H .000000 .000000 .000000 -.000011 .000000 .000000 39 C .000000 .000000 .000000 .000005 .000000 .000000 40 O .000000 .000000 .000000 .000000 .000000 .000000 41 C .000001 .000000 .000005 -.000092 -.000008 .000000 42 H .000000 .000000 .000000 .000002 .000000 .000000 19 20 21 22 23 24 1 C -.000176 -.000006 .000000 .000000 .000000 .000000 2 H -.000046 -.000018 .000000 .000000 .000000 .000000 3 H .000001 .000000 .000000 .000000 .000000 .000000 4 H .000005 .000000 .000000 .000000 .000000 .000000 5 N .008276 .000619 .000000 .000000 .000000 .000000 6 H -.000572 -.000054 .000000 .000000 .000000 .000000 7 C -.036909 -.009680 .000003 .000000 .000000 -.000001 8 O .000575 .015137 .000000 .000000 .000000 .000000 9 C .497660 -.048147 .000170 .000022 -.000006 -.000014 10 C -.062313 .005632 .009210 .000065 -.000234 .000247 11 H .004793 -.000127 -.000199 .000000 .000000 -.000006 12 C -.041436 .000495 -.030015 -.000011 -.000028 .002257 13 C -.000125 .000008 -.004376 -.000331 .000436 .000057 14 O -.000003 .000000 .000129 -.000009 -.000003 -.000013 15 O -.000018 .000000 .024886 -.002786 .000429 -.000077 16 C -.023926 .004003 .275149 -.066880 -.016980 .013079 17 C .452361 -.044453 -.066357 -.004699 .000148 .001420 18 H -.046422 -.005224 -.002074 .001698 .000570 -.000052 19 C 5.066811 .351455 .006429 .000230 -.000113 -.000044 20 H .351455 .611149 -.000172 -.000004 .000000 -.000003 21 C .006429 -.000172 5.198545 .387479 -.073271 -.017976 22 C .000230 -.000004 .387479 4.937794 .438680 -.033131 23 C -.000113 .000000 -.073271 .438680 5.159839 .340911 24 H -.000044 -.000003 -.017976 -.033131 .340911 .617045 25 C -.000007 .000000 .007836 -.010229 .418040 -.042105 26 H .000000 .000000 -.000144 .004435 -.049063 -.007525 27 C .000000 .000000 -.000341 -.028609 .010092 .003002 28 O .000000 .000000 -.000001 .000017 .006948 -.000071 29 C .000000 .000000 .009713 -.052259 -.045663 -.000245 30 H .000000 .000000 -.000139 .006593 -.000427 .000019 31 C .000004 .000000 -.037667 .385136 -.034631 .006191 32 O .000000 .000000 -.039238 -.028086 .005243 -.000054 33 C .000004 .000000 -.037607 -.033409 .000575 -.000001 34 C .000202 -.000004 .386579 .010261 .009574 -.000183 35 C -.000114 .000001 -.073310 .009590 -.000142 -.000001 36 H -.000031 -.000003 -.018122 -.000187 -.000001 .000000 37 C -.000006 .000000 .007857 -.000202 .000001 .000000 38 H .000000 .000000 -.000144 .000002 .000000 .000000 39 C .000000 .000000 -.000346 -.000028 .000000 .000000 40 O .000000 .000000 -.000001 .000000 .000000 .000000 41 C .000000 .000000 .009721 .002164 .000018 .000000 42 H .000000 .000000 -.000139 -.000007 -.000001 .000000 25 26 27 28 29 30 1 C .000000 .000000 .000000 .000000 .000000 .000000 2 H .000000 .000000 .000000 .000000 .000000 .000000 3 H .000000 .000000 .000000 .000000 .000000 .000000 4 H .000000 .000000 .000000 .000000 .000000 .000000 5 N .000000 .000000 .000000 .000000 .000000 .000000 6 H .000000 .000000 .000000 .000000 .000000 .000000 7 C .000000 .000000 .000000 .000000 .000000 .000000 8 O .000000 .000000 .000000 .000000 .000000 .000000 9 C .000000 .000000 .000000 .000000 .000000 .000000 10 C -.000003 .000000 .000000 .000000 .000000 .000000 11 H .000000 .000000 .000000 .000000 .000000 .000000 12 C .000031 .000000 .000001 .000000 -.000003 .000000 13 C .000020 .000000 .000000 .000000 .000001 .000000 14 O .000000 .000000 .000000 .000000 .000000 .000000 15 O .000030 .000000 .000000 .000000 .000004 .000000 16 C .000376 -.000011 .000005 .000000 -.000091 .000002 17 C .000031 .000000 .000000 .000000 -.000008 .000000 18 H .000000 .000000 .000000 .000000 .000000 .000000 19 C -.000007 .000000 .000000 .000000 .000000 .000000 20 H .000000 .000000 .000000 .000000 .000000 .000000 21 C .007836 -.000144 -.000341 -.000001 .009713 -.000139 22 C -.010229 .004435 -.028609 .000017 -.052259 .006593 23 C .418040 -.049063 .010092 .006948 -.045663 -.000427 24 H -.042105 -.007525 .003002 -.000071 -.000245 .000019 25 C 5.329250 .324179 .381799 -.077397 -.084371 .008771 26 H .324179 .680474 -.034269 .002886 .009266 -.000194 27 C .381799 -.034269 4.350361 .509196 .371334 -.035329 28 O -.077397 .002886 .509196 8.281342 -.073907 .000404 29 C -.084371 .009266 .371334 -.073907 5.557311 .322414 30 H .008771 -.000194 -.035329 .000404 .322414 .667393 31 C -.036708 .000015 .031271 .007105 .363216 -.046726 32 O -.000213 .000003 .001794 -.000013 -.052866 -.001497 33 C .000057 .000000 .000028 .000000 -.001444 .000259 34 C -.000202 .000002 -.000028 .000000 .002167 -.000007 35 C .000001 .000000 .000000 .000000 .000018 -.000001 36 H .000000 .000000 .000000 .000000 .000000 .000000 37 C .000000 .000000 .000000 .000000 .000000 .000000 38 H .000000 .000000 .000000 .000000 .000000 .000000 39 C .000000 .000000 .000000 .000000 .000004 .000000 40 O .000000 .000000 .000000 .000000 .000000 .000000 41 C .000000 .000000 .000004 .000000 -.000850 .000004 42 H .000000 .000000 .000000 .000000 .000003 .000035 31 32 33 34 35 36 1 C .000000 .000000 .000000 .000000 .000000 .000000 2 H .000000 .000000 .000000 .000000 .000000 .000000 3 H .000000 .000000 .000000 .000000 .000000 .000000 4 H .000000 .000000 .000000 .000000 .000000 .000000 5 N .000000 .000000 .000000 .000000 .000000 .000000 6 H .000000 .000000 .000000 .000000 .000000 .000000 7 C .000000 .000000 .000000 .000000 .000000 -.000001 8 O .000000 .000000 .000000 .000000 .000000 .000000 9 C .000000 .000000 .000000 .000034 -.000014 -.000002 10 C .000006 .000000 .000005 .000065 -.000227 .000232 11 H .000000 .000000 .000000 .000000 .000000 -.000005 12 C -.000127 .000005 -.000128 .000396 -.000100 .002254 13 C -.000067 -.000001 -.000064 -.000379 .000425 .000065 14 O .000000 .000000 .000000 -.000009 -.000003 -.000013 15 O -.000505 .000005 -.000510 -.002944 .000466 -.000070 16 C .007869 -.000229 .007882 -.066815 -.016962 .013106 17 C -.000005 .000000 -.000002 -.004728 .000130 .001407 18 H -.000193 -.000006 -.000192 .001700 .000565 -.000049 19 C .000004 .000000 .000004 .000202 -.000114 -.000031 20 H .000000 .000000 .000000 -.000004 .000001 -.000003 21 C -.037667 -.039238 -.037607 .386579 -.073310 -.018122 22 C .385136 -.028086 -.033409 .010261 .009590 -.000187 23 C -.034631 .005243 .000575 .009574 -.000142 -.000001 24 H .006191 -.000054 -.000001 -.000183 -.000001 .000000 25 C -.036708 -.000213 .000057 -.000202 .000001 .000000 26 H .000015 .000003 .000000 .000002 .000000 .000000 27 C .031271 .001794 .000028 -.000028 .000000 .000000 28 O .007105 -.000013 .000000 .000000 .000000 .000000 29 C .363216 -.052866 -.001444 .002167 .000018 .000000 30 H -.046726 -.001497 .000259 -.000007 -.000001 .000000 31 C 4.839204 .235348 -.018499 -.033335 .000572 -.000001 32 O .235348 8.296054 .235332 -.028068 .005248 -.000054 33 C -.018499 .235332 4.839391 .385362 -.034703 .006222 34 C -.033335 -.028068 .385362 4.937696 .438840 -.033071 35 C .000572 .005248 -.034703 .438840 5.160331 .340603 36 H -.000001 -.000054 .006222 -.033071 .340603 .619262 37 C .000057 -.000211 -.036799 -.010163 .417583 -.042425 38 H .000000 .000003 .000012 .004451 -.049251 -.007562 39 C .000028 .001792 .031361 -.028677 .010222 .003014 40 O .000000 -.000013 .007103 .000017 .006947 -.000071 41 C -.001445 -.052863 .362971 -.052217 -.045799 -.000249 42 H .000259 -.001494 -.046726 .006593 -.000423 .000019 37 38 39 40 41 42 1 C .000000 .000000 .000000 .000000 .000000 .000000 2 H .000000 .000000 .000000 .000000 .000000 .000000 3 H .000000 .000000 .000000 .000000 .000000 .000000 4 H .000000 .000000 .000000 .000000 .000000 .000000 5 N .000000 .000000 .000000 .000000 .000000 .000000 6 H .000000 .000000 .000000 .000000 .000000 .000000 7 C .000000 .000000 .000000 .000000 .000000 .000000 8 O .000000 .000000 .000000 .000000 .000000 .000000 9 C .000000 .000000 .000000 .000000 .000000 .000000 10 C -.000003 .000000 .000000 .000000 .000000 .000000 11 H .000000 .000000 .000000 .000000 .000000 .000000 12 C .000028 .000000 .000001 .000000 -.000003 .000000 13 C .000020 .000000 .000000 .000000 .000001 .000000 14 O .000000 .000000 .000000 .000000 .000000 .000000 15 O .000031 .000000 .000000 .000000 .000005 .000000 16 C .000375 -.000011 .000005 .000000 -.000092 .000002 17 C .000031 .000000 .000000 .000000 -.000008 .000000 18 H .000000 .000000 .000000 .000000 .000000 .000000 19 C -.000006 .000000 .000000 .000000 .000000 .000000 20 H .000000 .000000 .000000 .000000 .000000 .000000 21 C .007857 -.000144 -.000346 -.000001 .009721 -.000139 22 C -.000202 .000002 -.000028 .000000 .002164 -.000007 23 C .000001 .000000 .000000 .000000 .000018 -.000001 24 H .000000 .000000 .000000 .000000 .000000 .000000 25 C .000000 .000000 .000000 .000000 .000000 .000000 26 H .000000 .000000 .000000 .000000 .000000 .000000 27 C .000000 .000000 .000000 .000000 .000004 .000000 28 O .000000 .000000 .000000 .000000 .000000 .000000 29 C .000000 .000000 .000004 .000000 -.000850 .000003 30 H .000000 .000000 .000000 .000000 .000004 .000035 31 C .000057 .000000 .000028 .000000 -.001445 .000259 32 O -.000211 .000003 .001792 -.000013 -.052863 -.001494 33 C -.036799 .000012 .031361 .007103 .362971 -.046726 34 C -.010163 .004451 -.028677 .000017 -.052217 .006593 35 C .417583 -.049251 .010222 .006947 -.045799 -.000423 36 H -.042425 -.007562 .003014 -.000071 -.000249 .000019 37 C 5.330395 .323910 .381741 -.077440 -.084316 .008775 38 H .323910 .681613 -.034214 .002902 .009289 -.000194 39 C .381741 -.034214 4.350259 .509229 .371322 -.035350 40 O -.077440 .002902 .509229 8.281753 -.073929 .000401 41 C -.084316 .009289 .371322 -.073929 5.557647 .322402 42 H .008775 -.000194 -.035350 .000401 .322402 .667443 Mulliken atomic charges: 1 1 C -.295554 2 H .184577 3 H .130347 4 H .128415 5 N -.605843 6 H .339779 7 C .544106 8 O -.568158 9 C .102537 10 C -.283165 11 H .131279 12 C .049194 13 C .532880 14 O -.633590 15 O -.589325 16 C -.069427 17 C -.148479 18 H .117304 19 C -.176544 20 H .119397 21 C .077933 22 C .076699 23 C -.170943 24 H .117275 25 C -.219183 26 H .069945 27 C .439691 28 O -.656509 29 C -.323748 30 H .078425 31 C .333631 32 O -.575921 33 C .333521 34 C .076891 35 C -.170494 36 H .115735 37 C -.219238 38 H .069193 39 C .439638 40 O -.656898 41 C -.323775 42 H .078402 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C .147784 2 H .000000 3 H .000000 4 H .000000 5 N -.266063 6 H .000000 7 C .544106 8 O -.568158 9 C .102537 10 C -.151886 11 H .000000 12 C .049194 13 C .532880 14 O -.633590 15 O -.589325 16 C -.069427 17 C -.031175 18 H .000000 19 C -.057148 20 H .000000 21 C .077933 22 C .076699 23 C -.053669 24 H .000000 25 C -.149238 26 H .000000 27 C .439691 28 O -.656509 29 C -.245322 30 H .000000 31 C .333631 32 O -.575921 33 C .333521 34 C .076891 35 C -.054759 36 H .000000 37 C -.150045 38 H .000000 39 C .439638 40 O -.656898 41 C -.245373 42 H .000000 Sum of Mulliken charges= -2.00000 Electronic spatial extent (au): = 12794.0638 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.5117 Y= .4103 Z= -4.7671 Tot= 13.3954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -272.1033 YY= -271.0508 ZZ= -211.4582 XY= 2.7098 XZ= 1.7335 YZ= .1557 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5659 YY= -19.5134 ZZ= 40.0792 XY= 2.7098 XZ= 1.7335 YZ= .1557 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 206.0073 YYY= -20.4045 ZZZ= -95.0918 XYY= 413.9644 XXY= 30.7267 XXZ= 122.0291 XZZ= -69.1667 YZZ= 4.3149 YYZ= 52.9965 XYZ= -3.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-12353.1499 YYYY= -7072.8517 ZZZZ= -1873.4028 XXXY= 5.8077 XXXZ= 421.2881 YYYX= 25.1897 YYYZ= 14.2079 ZZZX= -72.5505 ZZZY= 2.9477 XXYY= -4193.6565 XXZZ= -2382.0995 YYZZ= -1054.1386 XXYZ= -19.6822 YYXZ= -175.7968 ZZXY= 18.5263 N-N= 2.547319472460D+03 E-N=-8.293390771835D+03 KE= 1.340246184489D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Aug 16 18:23:20 2007, MaxMem= 33554432 cpu: 3.0 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Aug 16 18:23:21 2007, MaxMem= 33554432 cpu: 2.2 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Aug 16 18:23:22 2007, MaxMem= 33554432 cpu: .0 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Thu Aug 16 18:24:53 2007, MaxMem= 33554432 cpu: 719.6 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l716.exe) Dipole = 4.92247978D+00 1.61411944D-01-1.87550777D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 .000002094 .000003959 -.000000015 2 1 -.000001225 .000002330 -.000001265 3 1 .000000434 .000000448 -.000001380 4 1 -.000000445 .000000446 .000000964 5 7 -.000000624 -.000005498 .000002624 6 1 .000000232 .000006022 -.000001750 7 6 -.000001890 .000003604 -.000002897 8 8 -.000000534 -.000000802 -.000000698 9 6 .000000430 -.000000509 .000000963 10 6 .000001996 .000000617 -.000001209 11 1 -.000000371 -.000000184 -.000000093 12 6 -.000003324 .000000852 -.000001746 13 6 -.000001931 .000000241 .000000772 14 8 .000001427 .000000285 .000000127 15 8 .000001499 -.000000614 -.000000412 16 6 .000001583 -.000000549 .000003376 17 6 .000002039 -.000000417 -.000001710 18 1 -.000000348 -.000000178 .000000234 19 6 -.000000516 .000000883 -.000000728 20 1 .000000004 .000000576 .000000187 21 6 -.000000610 .000000910 -.000000034 22 6 .000000525 -.000000294 -.000000561 23 6 .000000343 -.000000057 .000000096 24 1 .000000581 -.000000130 .000000008 25 6 .000001233 -.000000883 -.000000304 26 1 .000000754 -.000000075 .000000110 27 6 -.000000107 -.000001819 .000001804 28 8 .000001494 .000000042 -.000000283 29 6 .000000453 -.000000783 .000000050 30 1 .000000387 -.000001073 .000000375 31 6 -.000000730 .000000343 .000000398 32 8 .000000840 -.000001947 -.000000188 33 6 -.000000866 .000000084 .000000411 34 6 .000000198 -.000000681 .000000981 35 6 -.000000785 -.000000572 -.000000154 36 1 -.000000058 -.000000051 .000000138 37 6 -.000000971 -.000000067 .000000437 38 1 -.000001026 -.000000527 .000000216 39 6 -.000000442 -.000000257 -.000000946 40 8 -.000000888 -.000001092 .000000851 41 6 -.000000524 -.000001583 .000000767 42 1 -.000000328 -.000001000 .000000484 ------------------------------------------------------------------- Cartesian Forces: Max .000006022 RMS .000001342 Leave Link 716 at Thu Aug 16 18:24:53 2007, MaxMem= 33554432 cpu: .0 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .000002354 RMS .000000566 Search for a local minimum. Step number 1 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- .00230 .00230 .00729 .00834 .01134 Eigenvalues --- .01344 .01345 .01408 .01471 .01484 Eigenvalues --- .01516 .01525 .01577 .01671 .01701 Eigenvalues --- .01755 .01793 .01825 .01857 .01877 Eigenvalues --- .01879 .01975 .01994 .01998 .02002 Eigenvalues --- .02008 .02036 .02040 .02069 .02100 Eigenvalues --- .02105 .02111 .02125 .02129 .02153 Eigenvalues --- .02204 .02206 .07323 .07850 .15985 Eigenvalues --- .15997 .15999 .15999 .16000 .16000 Eigenvalues --- .16000 .16000 .16000 .16000 .16000 Eigenvalues --- .16000 .16000 .22003 .22366 .22396 Eigenvalues --- .22423 .23472 .23474 .23483 .24375 Eigenvalues --- .24602 .24610 .24617 .24840 .24981 Eigenvalues --- .24995 .24999 .24999 .24999 .25000 Eigenvalues --- .25000 .25000 .25000 .25000 .25000 Eigenvalues --- .27021 .32085 .32921 .33672 .33762 Eigenvalues --- .34594 .34597 .34948 .34994 .34997 Eigenvalues --- .35107 .35187 .35189 .35245 .35247 Eigenvalues --- .35326 .35343 .37032 .37150 .37484 Eigenvalues --- .39287 .39721 .40174 .40201 .41100 Eigenvalues --- .41645 .41977 .43518 .44629 .44809 Eigenvalues --- .45679 .46227 .46962 .47779 .47841 Eigenvalues --- .48637 .49562 .49824 .51069 .51086 Eigenvalues --- .79898 .80971 .81000 .83187 .88929 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= .00008324 RMS(Int)= .00000000 Iteration 2 RMS(Cart)= .00000001 RMS(Int)= .00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06334 .00000 .00000 .00000 .00000 2.06334 R2 2.07734 .00000 .00000 .00000 .00000 2.07734 R3 2.07888 .00000 .00000 .00000 .00000 2.07888 R4 2.72534 .00000 .00000 .00000 .00000 2.72534 R5 1.90576 .00000 .00000 .00000 .00000 1.90576 R6 2.60043 .00000 .00000 .00000 .00000 2.60044 R7 2.33431 .00000 .00000 .00000 .00000 2.33431 R8 2.82490 .00000 .00000 .00000 .00000 2.82489 R9 2.64448 .00000 .00000 .00000 .00000 2.64448 R10 2.65250 .00000 .00000 .00000 .00000 2.65250 R11 2.05759 .00000 .00000 .00000 .00000 2.05759 R12 2.64149 .00000 .00000 .00000 .00000 2.64149 R13 2.94330 .00000 .00000 .00000 .00000 2.94330 R14 2.66012 .00000 .00000 -.00001 -.00001 2.66012 R15 2.37971 .00000 .00000 .00000 .00000 2.37971 R16 2.36241 .00000 .00000 .00000 .00000 2.36241 R17 2.66444 .00000 .00000 .00000 .00000 2.66445 R18 2.83989 .00000 .00000 .00000 .00000 2.83989 R19 2.05502 .00000 .00000 .00000 .00000 2.05502 R20 2.62550 .00000 .00000 .00000 .00000 2.62550 R21 2.05148 .00000 .00000 .00000 .00000 2.05148 R22 2.66523 .00000 .00000 .00000 .00000 2.66523 R23 2.66567 .00000 .00000 .00000 .00000 2.66567 R24 2.70391 .00000 .00000 .00000 .00000 2.70391 R25 2.70697 .00000 .00000 .00000 .00000 2.70697 R26 2.05370 .00000 .00000 .00000 .00000 2.05370 R27 2.58185 .00000 .00000 .00000 .00000 2.58185 R28 2.05679 .00000 .00000 .00000 .00000 2.05679 R29 2.76639 .00000 .00000 .00000 .00000 2.76639 R30 2.37381 .00000 .00000 .00000 .00000 2.37380 R31 2.73708 .00000 .00000 .00000 .00000 2.73708 R32 2.05278 .00000 .00000 .00000 .00000 2.05278 R33 2.59750 .00000 .00000 .00000 .00000 2.59750 R34 2.59723 .00000 .00000 .00000 .00000 2.59723 R35 2.59718 .00000 .00000 .00000 .00000 2.59718 R36 2.70681 .00000 .00000 .00000 .00000 2.70681 R37 2.59769 .00000 .00000 .00000 .00000 2.59769 R38 2.70356 .00000 .00000 .00000 .00000 2.70356 R39 2.05373 .00000 .00000 .00000 .00000 2.05373 R40 2.58201 .00000 .00000 .00000 .00000 2.58201 R41 2.05684 .00000 .00000 .00000 .00000 2.05684 R42 2.76639 .00000 .00000 .00000 .00000 2.76639 R43 2.37396 .00000 .00000 .00000 .00000 2.37396 R44 2.73692 .00000 .00000 .00000 .00000 2.73692 R45 2.05276 .00000 .00000 .00000 .00000 2.05276 A1 1.90539 .00000 .00000 .00000 .00000 1.90539 A2 1.89931 .00000 .00000 .00001 .00001 1.89931 A3 1.86706 .00000 .00000 -.00001 -.00001 1.86705 A4 1.88759 .00000 .00000 .00000 .00000 1.88759 A5 1.94863 .00000 .00000 .00000 .00000 1.94863 A6 1.95496 .00000 .00000 .00000 .00000 1.95496 A7 2.08162 .00000 .00000 .00000 .00000 2.08162 A8 2.13755 .00000 .00000 .00000 .00000 2.13755 A9 2.06279 .00000 .00000 .00000 .00000 2.06279 A10 2.11302 .00000 .00000 .00001 .00001 2.11303 A11 2.02152 .00000 .00000 .00000 .00000 2.02151 A12 2.14862 .00000 .00000 .00000 .00000 2.14862 A13 2.16150 .00000 .00000 .00000 .00000 2.16150 A14 2.06003 .00000 .00000 -.00001 -.00001 2.06003 A15 2.06165 .00000 .00000 .00000 .00000 2.06166 A16 2.17007 .00000 .00000 .00000 .00000 2.17008 A17 2.14349 .00000 .00000 .00000 .00000 2.14349 A18 1.96948 .00000 .00000 .00000 .00000 1.96947 A19 2.04945 .00000 .00000 .00000 .00000 2.04945 A20 2.07071 .00000 .00000 .00000 .00000 2.07071 A21 2.16302 .00000 .00000 .00001 .00001 2.16302 A22 2.00101 .00000 .00000 .00000 .00000 2.00101 A23 2.00839 .00000 .00000 .00000 .00000 2.00839 A24 2.27378 .00000 .00000 .00000 .00000 2.27378 A25 2.07242 .00000 .00000 .00000 .00000 2.07242 A26 2.18463 .00000 .00000 .00000 .00000 2.18464 A27 2.02613 .00000 .00000 .00000 .00000 2.02613 A28 2.07003 .00000 .00000 .00000 .00000 2.07003 A29 2.12564 .00000 .00000 .00000 .00000 2.12564 A30 2.08751 .00000 .00000 .00000 .00000 2.08751 A31 2.09236 .00000 .00000 .00000 .00000 2.09236 A32 2.07546 .00000 .00000 .00000 .00000 2.07546 A33 2.11536 .00000 .00000 .00000 .00000 2.11536 A34 2.09005 .00000 .00000 .00000 .00000 2.09004 A35 2.08965 .00000 .00000 .00000 .00000 2.08965 A36 2.08291 .00000 .00000 .00000 .00000 2.08291 A37 2.17664 .00000 .00000 .00000 .00000 2.17664 A38 2.08647 .00000 .00000 .00000 .00000 2.08647 A39 2.02004 .00000 .00000 .00000 .00000 2.02004 A40 2.05309 .00000 .00000 .00000 .00000 2.05309 A41 2.13344 .00000 .00000 .00000 .00000 2.13344 A42 2.09663 .00000 .00000 .00000 .00000 2.09663 A43 2.11015 .00000 .00000 .00000 .00000 2.11015 A44 2.14121 .00000 .00000 .00000 .00000 2.14121 A45 2.03182 .00000 .00000 .00000 .00000 2.03182 A46 2.13372 .00000 .00000 .00000 .00000 2.13372 A47 1.99737 .00000 .00000 .00000 .00000 1.99737 A48 2.15208 .00000 .00000 .00000 .00000 2.15208 A49 2.06806 .00000 .00000 .00000 .00000 2.06806 A50 2.12726 .00000 .00000 .00000 .00000 2.12726 A51 2.08784 .00000 .00000 .00000 .00000 2.08784 A52 2.14691 .00000 .00000 .00000 .00000 2.14691 A53 2.09619 .00000 .00000 .00000 .00000 2.09619 A54 2.03985 .00000 .00000 .00000 .00000 2.03985 A55 2.11745 .00000 .00000 .00000 .00000 2.11745 A56 2.09619 .00000 .00000 .00000 .00000 2.09619 A57 2.03991 .00000 .00000 .00000 .00000 2.03991 A58 2.14686 .00000 .00000 .00000 .00000 2.14686 A59 2.08646 .00000 .00000 .00000 .00000 2.08646 A60 2.17665 .00000 .00000 .00000 .00000 2.17665 A61 2.02005 .00000 .00000 .00000 .00000 2.02005 A62 2.05276 .00000 .00000 .00000 .00000 2.05276 A63 2.13353 .00000 .00000 .00000 .00000 2.13353 A64 2.09687 .00000 .00000 .00000 .00000 2.09687 A65 2.11023 .00000 .00000 .00000 .00000 2.11023 A66 2.14116 .00000 .00000 .00000 .00000 2.14116 A67 2.03178 .00000 .00000 .00000 .00000 2.03178 A68 2.13361 .00000 .00000 .00000 .00000 2.13361 A69 1.99728 .00000 .00000 .00000 .00000 1.99728 A70 2.15227 .00000 .00000 .00000 .00000 2.15227 A71 2.12733 .00000 .00000 .00000 .00000 2.12733 A72 2.08778 .00000 .00000 .00000 .00000 2.08778 A73 2.06805 .00000 .00000 .00000 .00000 2.06805 D1 3.13187 .00000 .00000 .00018 .00018 3.13205 D2 -.06384 .00000 .00000 .00006 .00006 -.06379 D3 1.04835 .00000 .00000 .00018 .00018 1.04853 D4 -2.14736 .00000 .00000 .00006 .00006 -2.14731 D5 -1.07159 .00000 .00000 .00017 .00017 -1.07141 D6 2.01588 .00000 .00000 .00005 .00005 2.01594 D7 -.00516 .00000 .00000 .00008 .00008 -.00508 D8 -3.13939 .00000 .00000 .00002 .00002 -3.13937 D9 3.08286 .00000 .00000 -.00004 -.00004 3.08283 D10 -.05137 .00000 .00000 -.00010 -.00010 -.05147 D11 -.15869 .00000 .00000 -.00009 -.00009 -.15878 D12 2.98176 .00000 .00000 -.00009 -.00009 2.98168 D13 2.99043 .00000 .00000 -.00015 -.00015 2.99028 D14 -.15230 .00000 .00000 -.00015 -.00015 -.15245 D15 -.03570 .00000 .00000 -.00003 -.00003 -.03572 D16 3.12570 .00000 .00000 -.00001 -.00001 3.12569 D17 3.10704 .00000 .00000 -.00002 -.00002 3.10701 D18 -.01475 .00000 .00000 -.00001 -.00001 -.01476 D19 -3.12845 .00000 .00000 .00001 .00001 -3.12844 D20 .00987 .00000 .00000 .00000 .00000 .00987 D21 .01207 .00000 .00000 .00001 .00001 .01208 D22 -3.13279 .00000 .00000 .00000 .00000 -3.13279 D23 -3.13374 .00000 .00000 -.00001 -.00001 -3.13376 D24 .00636 .00000 .00000 .00000 .00000 .00635 D25 .02559 .00000 .00000 .00000 .00000 .02560 D26 -3.11749 .00000 .00000 .00001 .00001 -3.11748 D27 -.00939 .00000 .00000 .00002 .00002 -.00936 D28 3.12913 .00000 .00000 .00020 .00020 3.12934 D29 3.13378 .00000 .00000 .00001 .00001 3.13380 D30 -.01089 .00000 .00000 .00020 .00020 -.01069 D31 .00462 .00000 .00000 .00001 .00001 .00463 D32 -3.13941 .00000 .00000 .00002 .00002 -3.13939 D33 -3.13857 .00000 .00000 .00002 .00002 -3.13855 D34 .00059 .00000 .00000 .00003 .00003 .00062 D35 3.13709 .00000 .00000 -.00001 -.00001 3.13709 D36 -.00703 .00000 .00000 -.00001 -.00001 -.00704 D37 -.00228 .00000 .00000 -.00001 -.00001 -.00230 D38 3.13677 .00000 .00000 -.00002 -.00002 3.13676 D39 -1.67703 .00000 .00000 -.00005 -.00005 -1.67709 D40 1.68249 .00000 .00000 -.00005 -.00005 1.68245 D41 1.46218 .00000 .00000 -.00004 -.00004 1.46214 D42 -1.46148 .00000 .00000 -.00004 -.00004 -1.46152 D43 -.00149 .00000 .00000 .00000 .00000 -.00149 D44 -3.13974 .00000 .00000 .00001 .00001 -3.13974 D45 3.13754 .00000 .00000 .00000 .00000 3.13753 D46 -.00071 .00000 .00000 .00000 .00000 -.00071 D47 .18095 .00000 .00000 .00000 .00000 .18096 D48 -2.95101 .00000 .00000 .00000 .00000 -2.95101 D49 3.10546 .00000 .00000 .00000 .00000 3.10545 D50 -.02651 .00000 .00000 .00000 .00000 -.02651 D51 2.95097 .00000 .00000 -.00001 -.00001 2.95096 D52 -.18152 .00000 .00000 .00000 .00000 -.18153 D53 .02641 .00000 .00000 .00000 .00000 .02641 D54 -3.10608 .00000 .00000 .00000 .00000 -3.10607 D55 .03160 .00000 .00000 -.00001 -.00001 .03160 D56 -3.11758 .00000 .00000 .00000 .00000 -3.11758 D57 -3.11929 .00000 .00000 -.00001 -.00001 -3.11930 D58 .01471 .00000 .00000 .00000 .00000 .01471 D59 3.11590 .00000 .00000 .00001 .00001 3.11591 D60 -.00150 .00000 .00000 .00001 .00001 -.00149 D61 -.01690 .00000 .00000 .00001 .00001 -.01690 D62 -3.13430 .00000 .00000 .00001 .00001 -3.13430 D63 -3.13893 .00000 .00000 .00000 .00000 -3.13894 D64 -.00148 .00000 .00000 -.00001 -.00001 -.00148 D65 -.00511 .00000 .00000 .00000 .00000 -.00512 D66 3.13234 .00000 .00000 -.00001 -.00001 3.13234 D67 3.12521 .00000 .00000 -.00002 -.00002 3.12518 D68 -.00999 .00000 .00000 .00002 .00002 -.00997 D69 -.02035 .00000 .00000 -.00003 -.00003 -.02037 D70 3.12764 .00000 .00000 .00001 .00001 3.12765 D71 3.14090 .00000 .00000 -.00002 -.00002 3.14089 D72 .00788 .00000 .00000 -.00002 -.00002 .00786 D73 .00578 .00000 .00000 .00003 .00003 .00581 D74 -3.12724 .00000 .00000 .00003 .00003 -3.12722 D75 .00566 .00000 .00000 .00000 .00000 .00567 D76 3.12379 .00000 .00000 .00000 .00000 3.12380 D77 -3.12726 .00000 .00000 .00001 .00001 -3.12726 D78 -.00913 .00000 .00000 .00000 .00000 -.00913 D79 .03048 .00000 .00000 -.00001 -.00001 .03047 D80 -3.08837 .00000 .00000 -.00001 -.00001 -3.08838 D81 -.03057 .00000 .00000 .00000 .00000 -.03057 D82 3.08843 .00000 .00000 .00000 .00000 3.08843 D83 .00169 .00000 .00000 .00000 .00000 .00169 D84 3.13497 .00000 .00000 .00000 .00000 3.13497 D85 -3.11587 .00000 .00000 .00000 .00000 -3.11587 D86 .01741 .00000 .00000 .00000 .00000 .01741 D87 -3.12383 .00000 .00000 .00001 .00001 -3.12382 D88 .00899 .00000 .00000 .00001 .00001 .00899 D89 -.00555 .00000 .00000 .00001 .00001 -.00554 D90 3.12727 .00000 .00000 .00000 .00000 3.12728 D91 -.03230 .00000 .00000 -.00001 -.00001 -.03231 D92 3.11736 .00000 .00000 .00000 .00000 3.11735 D93 3.11809 .00000 .00000 .00000 .00000 3.11808 D94 -.01544 .00000 .00000 .00000 .00000 -.01544 D95 3.13885 .00000 .00000 -.00001 -.00001 3.13885 D96 .00182 .00000 .00000 -.00001 -.00001 .00181 D97 .00552 .00000 .00000 .00000 .00000 .00552 D98 -3.13152 .00000 .00000 .00000 .00000 -3.13152 D99 -3.12517 .00000 .00000 -.00002 -.00002 -3.12519 D100 .01028 .00000 .00000 .00001 .00001 .01029 D101 .02078 .00000 .00000 -.00002 -.00002 .02076 D102 -3.12695 .00000 .00000 .00001 .00001 -3.12694 D103 -.00839 .00000 .00000 -.00001 -.00001 -.00840 D104 -3.14131 .00000 .00000 -.00001 -.00001 -3.14132 D105 3.12699 .00000 .00000 .00002 .00002 3.12701 D106 -.00593 .00000 .00000 .00002 .00002 -.00591 Item Value Threshold Converged? Maximum Force .000002 .000450 YES RMS Force .000001 .000300 YES Maximum Displacement .000518 .001800 YES RMS Displacement .000083 .001200 YES Predicted change in Energy=-1.285859D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0993 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1001 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4422 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0085 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3761 -DE/DX = 0.0 ! ! R7 R(7,8) 1.2353 -DE/DX = 0.0 ! ! R8 R(7,9) 1.4949 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3994 -DE/DX = 0.0 ! ! R10 R(9,19) 1.4036 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0888 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3978 -DE/DX = 0.0 ! ! R13 R(12,13) 1.5575 -DE/DX = 0.0 ! ! R14 R(12,16) 1.4077 -DE/DX = 0.0 ! ! R15 R(13,14) 1.2593 -DE/DX = 0.0 ! ! R16 R(13,15) 1.2501 -DE/DX = 0.0 ! ! R17 R(16,17) 1.41 -DE/DX = 0.0 ! ! R18 R(16,21) 1.5028 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0875 -DE/DX = 0.0 ! ! R20 R(17,19) 1.3894 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0856 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4104 -DE/DX = 0.0 ! ! R23 R(21,34) 1.4106 -DE/DX = 0.0 ! ! R24 R(22,23) 1.4308 -DE/DX = 0.0 ! ! R25 R(22,31) 1.4325 -DE/DX = 0.0 ! ! R26 R(23,24) 1.0868 -DE/DX = 0.0 ! ! R27 R(23,25) 1.3663 -DE/DX = 0.0 ! ! R28 R(25,26) 1.0884 -DE/DX = 0.0 ! ! R29 R(25,27) 1.4639 -DE/DX = 0.0 ! ! R30 R(27,28) 1.2562 -DE/DX = 0.0 ! ! R31 R(27,29) 1.4484 -DE/DX = 0.0