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-491710.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= 483458. 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_hf.chk -------------------------------------------------------------------- #P HF/6-31G* Geom=check SCF=Tight Pop=MK IOp(6/33=2,6/41=10,6/42=17) -------------------------------------------------------------------- 1/29=2,38=1/1; 2/40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2,41=10,42=17/1,2; 99/5=1,9=1/99; Leave Link 1 at Thu Aug 16 18:28:33 2007, MaxMem= 33554432 cpu: .2 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l101.exe) --------------- floB HF ESP HEN --------------- Redundant internal coordinates taken from checkpoint file: floB_hf.chk Charge = -2 Multiplicity = 1 C,0,0.,0.,0. H,0,0.2173619967,-0.2204370032,-1.047066 H,0,0.4830129888,-0.7555820071,0.635779 H,0,0.4258820145,0.9825989937,0.25166 N,0,-1.4346730003,-0.0205939788,0.145568 H,0,-1.8408209977,0.1535440272,1.05208 C,0,-2.2829430031,-0.2084319663,-0.921567 O,0,-1.8435050054,-0.3640519728,-2.065485 C,0,-3.743222003,-0.2002789448,-0.601939 C,0,-4.256083003,-0.2004259372,0.700096 H,0,-3.6453710035,-0.2385409462,1.600721 C,0,-5.6264580026,-0.174037917,0.97443 C,0,-6.0584930025,-0.1666469106,2.470819 O,0,-5.1050370029,-0.1964189247,3.292912 O,0,-7.2927660019,-0.1287318924,2.665677 C,0,-6.5303500023,-0.1539619036,-0.104518 C,0,-6.0184000025,-0.1669599112,-1.418189 H,0,-6.7187580023,-0.1556969008,-2.250033 C,0,-4.6524860028,-0.1905819313,-1.671221 H,0,-4.2687030029,-0.198711937,-2.686684 C,0,-8.0275620018,-0.1220808815,0.021007 C,0,-8.7616630195,-1.3242058707,-0.050797 C,0,-8.1852000389,-2.6335828792,-0.027528 H,0,-7.10644004,-2.7075338951,0.081447 C,0,-8.9435240556,-3.765628868,-0.127914 H,0,-8.4823100701,-4.7512248748,-0.105286 C,0,-10.4006030551,-3.7314468465,-0.264968 O,0,-11.0883820705,-4.7769248364,-0.373979 C,0,-10.9707940354,-2.4000198381,-0.272056 H,0,-12.0477190339,-2.2980388222,-0.371307 C,0,-10.1885230188,-1.2746578496,-0.16733 O,0,-10.8352450009,-0.0625748401,-0.206876 C,0,-10.1374609835,1.1209731496,-0.172312 C,0,-8.7098709836,1.1101461285,-0.055752 C,0,-8.0782559647,2.3936981192,-0.037025 H,0,-6.9974169643,2.4217141033,0.073017 C,0,-8.7875459475,3.5567521297,-0.142361 H,0,-8.2847719333,4.5219131223,-0.123053 C,0,-10.2447079471,3.5842071512,-0.280059 O,0,-10.8871459313,4.6577611607,-0.393667 C,0,-10.8710609664,2.2783351604,-0.281717 H,0,-11.9513419672,2.2219251764,-0.380723 Recover connectivity data from disk. 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= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -1.0000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 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= -1.0000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 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= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -5.6000000 -3.6000000 -1.0000000 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= -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -5.6000000 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= -3.6000000 -1.0000000 AtQMom= .0000000 .0000000 AtGFac= .0000000 2.7928460 Leave Link 101 at Thu Aug 16 18:28:34 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 18:28:34 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 1 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= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 18:28:34 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 Leave Link 302 at Thu Aug 16 18:28:36 2007, MaxMem= 33554432 cpu: 2.5 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Aug 16 18:28:36 2007, MaxMem= 33554432 cpu: .2 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l401.exe) Harris functional with IExCor= 205 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= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1346.22965244600 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 18:28:38 2007, MaxMem= 33554432 cpu: 8.2 (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. IEnd= 767842 IEndB= 767842 NGot= 33554432 MDV= 33016213 LenX= 33016213 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= -1343.08255563997 DIIS: error= 5.50D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1343.08255563997 IErMin= 1 ErrMin= 5.50D-02 ErrMax= 5.50D-02 EMaxC= 1.00D-01 BMatC= 1.93D+00 BMatP= 1.93D+00 IDIUse=3 WtCom= 4.50D-01 WtEn= 5.50D-01 Coeff-Com: .100D+01 Coeff-En: .100D+01 Coeff: .100D+01 Gap= .259 Goal= None Shift= .000 GapD= .259 DampG=1.000 DampE= .500 DampFc= .5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.32D-03 MaxDP=1.30D-01 OVMax= 1.62D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 2.09D-03 CP: 9.67D-01 E= -1343.72137185066 Delta-E= -.638816210695 Rises=F Damp=T DIIS: error= 3.24D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1343.72137185066 IErMin= 2 ErrMin= 3.24D-02 ErrMax= 3.24D-02 EMaxC= 1.00D-01 BMatC= 4.14D-01 BMatP= 1.93D+00 IDIUse=3 WtCom= 6.76D-01 WtEn= 3.24D-01 Coeff-Com: -.646D+00 .165D+01 Coeff-En: .000D+00 .100D+01 Coeff: -.437D+00 .144D+01 Gap= .296 Goal= None Shift= .000 RMSDP=1.93D-03 MaxDP=8.18D-02 DE=-6.39D-01 OVMax= 6.60D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.08D-03 CP: 9.36D-01 1.72D+00 E= -1344.30227924408 Delta-E= -.580907393417 Rises=F Damp=F DIIS: error= 5.64D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1344.30227924408 IErMin= 3 ErrMin= 5.64D-03 ErrMax= 5.64D-03 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 4.14D-01 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.64D-02 Coeff-Com: -.123D+00 .219D+00 .904D+00 Coeff-En: .000D+00 .000D+00 .100D+01 Coeff: -.116D+00 .206D+00 .909D+00 Gap= .285 Goal= None Shift= .000 RMSDP=3.67D-04 MaxDP=1.72D-02 DE=-5.81D-01 OVMax= 3.80D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.41D-04 CP: 9.35D-01 1.79D+00 9.69D-01 E= -1344.31190136126 Delta-E= -.009622117181 Rises=F Damp=F DIIS: error= 2.32D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1344.31190136126 IErMin= 4 ErrMin= 2.32D-03 ErrMax= 2.32D-03 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02 Coeff-Com: -.222D-02 -.156D-01 .280D+00 .738D+00 Coeff-En: .000D+00 .000D+00 .000D+00 .100D+01 Coeff: -.217D-02 -.152D-01 .273D+00 .744D+00 Gap= .290 Goal= None Shift= .000 RMSDP=1.40D-04 MaxDP=4.40D-03 DE=-9.62D-03 OVMax= 1.15D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 9.59D-05 CP: 9.34D-01 1.79D+00 1.04D+00 8.24D-01 E= -1344.31407595019 Delta-E= -.002174588927 Rises=F Damp=F DIIS: error= 8.26D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1344.31407595019 IErMin= 5 ErrMin= 8.26D-04 ErrMax= 8.26D-04 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.26D-03 Coeff-Com: .598D-02 -.107D-01 -.568D-01 .154D-01 .105D+01 Coeff-En: .000D+00 .000D+00 .000D+00 .000D+00 .100D+01 Coeff: .593D-02 -.106D-01 -.563D-01 .153D-01 .105D+01 Gap= .291 Goal= None Shift= .000 RMSDP=6.17D-05 MaxDP=2.72D-03 DE=-2.17D-03 OVMax= 1.09D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 4.14D-05 CP: 9.34D-01 1.79D+00 1.06D+00 9.34D-01 1.18D+00 E= -1344.31446060916 Delta-E= -.000384658974 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1344.31446060916 IErMin= 6 ErrMin= 3.56D-04 ErrMax= 3.56D-04 EMaxC= 1.00D-01 BMatC= 4.83D-05 BMatP= 1.38D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.56D-03 Coeff-Com: .231D-02 -.377D-03 -.743D-01 -.149D+00 .348D+00 .874D+00 Coeff-En: .000D+00 .000D+00 .000D+00 .000D+00 .000D+00 .100D+01 Coeff: .230D-02 -.376D-03 -.741D-01 -.149D+00 .347D+00 .874D+00 Gap= .293 Goal= None Shift= .000 RMSDP=3.27D-05 MaxDP=1.45D-03 DE=-3.85D-04 OVMax= 4.51D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.69D-05 CP: 9.34D-01 1.79D+00 1.07D+00 9.51D-01 1.44D+00 CP: 1.09D+00 E= -1344.31459526809 Delta-E= -.000134658933 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1344.31459526809 IErMin= 7 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 7.98D-06 BMatP= 4.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: -.967D-03 .220D-02 .226D-02 -.297D-01 -.150D+00 .101D+00 Coeff-Com: .108D+01 Coeff-En: .000D+00 .000D+00 .000D+00 .000D+00 .000D+00 .000D+00 Coeff-En: .100D+01 Coeff: -.965D-03 .220D-02 .225D-02 -.296D-01 -.150D+00 .101D+00 Coeff: .107D+01 Gap= .294 Goal= None Shift= .000 RMSDP=1.78D-05 MaxDP=8.44D-04 DE=-1.35D-04 OVMax= 3.27D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 7.37D-06 CP: 9.34D-01 1.79D+00 1.07D+00 9.63D-01 1.53D+00 CP: 1.39D+00 1.25D+00 E= -1344.31463313743 Delta-E= -.000037869341 Rises=F Damp=F DIIS: error= 6.54D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1344.31463313743 IErMin= 8 ErrMin= 6.54D-05 ErrMax= 6.54D-05 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 7.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -.826D-03 .723D-03 .194D-01 .267D-01 -.115D+00 -.166D+00 Coeff-Com: .260D+00 .976D+00 Coeff: -.826D-03 .723D-03 .194D-01 .267D-01 -.115D+00 -.166D+00 Coeff: .260D+00 .976D+00 Gap= .294 Goal= None Shift= .000 RMSDP=7.71D-06 MaxDP=3.73D-04 DE=-3.79D-05 OVMax= 1.28D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -1344.31461864458 Delta-E= .000014492854 Rises=F Damp=F DIIS: error= 6.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1344.31461864458 IErMin= 1 ErrMin= 6.44D-05 ErrMax= 6.44D-05 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: .100D+01 Coeff: .100D+01 Gap= .294 Goal= None Shift= .000 RMSDP=7.71D-06 MaxDP=3.73D-04 DE= 1.45D-05 OVMax= 2.95D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.15D-05 CP: 1.00D+00 E= -1344.31461998658 Delta-E= -.000001342002 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1344.31461998658 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: .407D-01 .959D+00 Coeff: .407D-01 .959D+00 Gap= .294 Goal= None Shift= .000 RMSDP=1.99D-06 MaxDP=6.13D-05 DE=-1.34D-06 OVMax= 1.70D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.04D+00 E= -1344.31462020154 Delta-E= -.000000214956 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1344.31462020154 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -.412D-01 .394D+00 .647D+00 Coeff: -.412D-01 .394D+00 .647D+00 Gap= .294 Goal= None Shift= .000 RMSDP=7.91D-07 MaxDP=2.69D-05 DE=-2.15D-07 OVMax= 1.02D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 7.47D-07 CP: 1.00D+00 1.05D+00 9.52D-01 E= -1344.31462030418 Delta-E= -.000000102643 Rises=F Damp=F DIIS: error= 6.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1344.31462030418 IErMin= 4 ErrMin= 6.60D-06 ErrMax= 6.60D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 6.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: .106D-01 -.492D+00 -.383D+00 .186D+01 Coeff: .106D-01 -.492D+00 -.383D+00 .186D+01 Gap= .294 Goal= None Shift= .000 RMSDP=1.04D-06 MaxDP=4.49D-05 DE=-1.03D-07 OVMax= 1.69D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 1.00D+00 1.05D+00 1.44D+00 1.92D+00 E= -1344.31462038467 Delta-E= -.000000080489 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1344.31462038467 IErMin= 5 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: .106D-01 -.274D+00 -.267D+00 .805D+00 .725D+00 Coeff: .106D-01 -.274D+00 -.267D+00 .805D+00 .725D+00 Gap= .294 Goal= None Shift= .000 RMSDP=2.69D-07 MaxDP=9.64D-06 DE=-8.05D-08 OVMax= 4.83D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.05D+00 1.52D+00 2.20D+00 1.07D+00 E= -1344.31462039603 Delta-E= -.000000011359 Rises=F Damp=F DIIS: error= 7.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1344.31462039603 IErMin= 6 ErrMin= 7.92D-07 ErrMax= 7.92D-07 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -.244D-02 .877D-01 .768D-01 -.315D+00 -.822D-01 .123D+01 Coeff: -.244D-02 .877D-01 .768D-01 -.315D+00 -.822D-01 .123D+01 Gap= .294 Goal= None Shift= .000 RMSDP=8.81D-08 MaxDP=4.04D-06 DE=-1.14D-08 OVMax= 1.27D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 4.33D-08 CP: 1.00D+00 1.05D+00 1.54D+00 2.24D+00 1.24D+00 CP: 1.20D+00 E= -1344.31462039760 Delta-E= -.000000001575 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1344.31462039760 IErMin= 7 ErrMin= 3.09D-07 ErrMax= 3.09D-07 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -.256D-02 .727D-01 .699D-01 -.224D+00 -.151D+00 .313D+00 Coeff-Com: .922D+00 Coeff: -.256D-02 .727D-01 .699D-01 -.224D+00 -.151D+00 .313D+00 Coeff: .922D+00 Gap= .294 Goal= None Shift= .000 RMSDP=2.64D-08 MaxDP=1.60D-06 DE=-1.57D-09 OVMax= 4.10D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.05D+00 1.54D+00 2.25D+00 1.26D+00 CP: 1.32D+00 1.33D+00 E= -1344.31462039856 Delta-E= -.000000000962 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1344.31462039856 IErMin= 8 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 2.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: .267D-03 -.110D-01 -.892D-02 .403D-01 .453D-02 -.197D+00 Coeff-Com: .506D-01 .112D+01 Coeff: .267D-03 -.110D-01 -.892D-02 .403D-01 .453D-02 -.197D+00 Coeff: .506D-01 .112D+01 Gap= .294 Goal= None Shift= .000 RMSDP=1.30D-08 MaxDP=7.22D-07 DE=-9.62D-10 OVMax= 2.28D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 6.05D-09 CP: 1.00D+00 1.05D+00 1.55D+00 2.25D+00 1.26D+00 CP: 1.34D+00 1.53D+00 1.30D+00 E= -1344.31462039989 Delta-E= -.000000001329 Rises=F Damp=F DIIS: error= 7.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1344.31462039989 IErMin= 9 ErrMin= 7.38D-08 ErrMax= 7.38D-08 EMaxC= 1.00D-01 BMatC= 6.34D-13 BMatP= 3.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: .281D-03 -.776D-02 -.758D-02 .229D-01 .167D-01 -.242D-01 Coeff-Com: -.120D+00 -.526D-01 .117D+01 Coeff: .281D-03 -.776D-02 -.758D-02 .229D-01 .167D-01 -.242D-01 Coeff: -.120D+00 -.526D-01 .117D+01 Gap= .294 Goal= None Shift= .000 RMSDP=5.55D-09 MaxDP=3.07D-07 DE=-1.33D-09 OVMax= 1.00D-06 SCF Done: E(RHF) = -1344.31462040 A.U. after 17 cycles Convg = .5552D-08 -V/T = 2.0024 S**2 = .0000 KE= 1.341094706127D+03 PE=-8.288757025314D+03 EE= 3.056028226327D+03 Leave Link 502 at Thu Aug 16 18:31:52 2007, MaxMem= 33554432 cpu: 1414.9 (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: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.42313 -20.37134 -20.27999 -20.27997 -20.25521 Alpha occ. eigenvalues -- -20.25416 -15.44070 -11.20473 -11.13000 -11.11790 Alpha occ. eigenvalues -- -11.11787 -11.10672 -11.09982 -11.09229 -11.09223 Alpha occ. eigenvalues -- -11.08131 -11.07800 -11.07552 -11.06737 -11.06678 Alpha occ. eigenvalues -- -11.05005 -11.04979 -11.04967 -11.02805 -11.02803 Alpha occ. eigenvalues -- -11.01225 -11.01204 -10.99859 -10.99855 -1.24285 Alpha occ. eigenvalues -- -1.22030 -1.12641 -1.10393 -1.10377 -1.07764 Alpha occ. eigenvalues -- -1.02736 -.98928 -.94875 -.93347 -.88110 Alpha occ. eigenvalues -- -.84335 -.83873 -.83130 -.80244 -.78600 Alpha occ. eigenvalues -- -.76520 -.70712 -.65943 -.65467 -.64974 Alpha occ. eigenvalues -- -.63741 -.60790 -.60006 -.57930 -.53296 Alpha occ. eigenvalues -- -.51361 -.50128 -.49776 -.49458 -.48199 Alpha occ. eigenvalues -- -.47317 -.45551 -.44865 -.44232 -.43286 Alpha occ. eigenvalues -- -.42188 -.42130 -.41526 -.40400 -.40217 Alpha occ. eigenvalues -- -.40105 -.39520 -.38561 -.36904 -.36227 Alpha occ. eigenvalues -- -.35172 -.34284 -.33613 -.33554 -.32346 Alpha occ. eigenvalues -- -.32136 -.31803 -.30925 -.30278 -.29682 Alpha occ. eigenvalues -- -.27449 -.26999 -.25899 -.24215 -.23231 Alpha occ. eigenvalues -- -.17663 -.17409 -.16779 -.16460 -.16319 Alpha occ. eigenvalues -- -.15367 -.15193 -.14466 -.12509 -.10117 Alpha occ. eigenvalues -- -.03221 Alpha virt. eigenvalues -- .26217 .26474 .30536 .36096 .37423 Alpha virt. eigenvalues -- .37625 .38074 .39586 .40517 .43461 Alpha virt. eigenvalues -- .44641 .45218 .45336 .46393 .46709 Alpha virt. eigenvalues -- .49208 .49340 .49947 .50444 .50649 Alpha virt. eigenvalues -- .51003 .53125 .55367 .56102 .58273 Alpha virt. eigenvalues -- .58673 .59468 .61135 .61284 .62549 Alpha virt. eigenvalues -- .63413 .63490 .65045 .65791 .66650 Alpha virt. eigenvalues -- .67676 .68514 .69092 .71256 .72576 Alpha virt. eigenvalues -- .72678 .73607 .76859 .77746 .78868 Alpha virt. eigenvalues -- .79562 .82462 .83059 .84191 .84436 Alpha virt. eigenvalues -- .85560 .86606 .86745 .88989 .90762 Alpha virt. eigenvalues -- .91398 .91690 .92747 .92966 .93245 Alpha virt. eigenvalues -- .93993 .94557 .94778 .95628 .95953 Alpha virt. eigenvalues -- .97164 .98069 .98149 .98651 .99997 Alpha virt. eigenvalues -- 1.00302 1.00470 1.00871 1.01361 1.02554 Alpha virt. eigenvalues -- 1.02822 1.03373 1.03863 1.05380 1.05591 Alpha virt. eigenvalues -- 1.06103 1.06830 1.08901 1.09454 1.10187 Alpha virt. eigenvalues -- 1.10483 1.11853 1.12137 1.13182 1.14289 Alpha virt. eigenvalues -- 1.15320 1.15390 1.15763 1.16092 1.16731 Alpha virt. eigenvalues -- 1.17475 1.18038 1.18108 1.20485 1.20933 Alpha virt. eigenvalues -- 1.21323 1.21758 1.22899 1.22964 1.23422 Alpha virt. eigenvalues -- 1.25000 1.26049 1.26741 1.27268 1.27759 Alpha virt. eigenvalues -- 1.28209 1.28708 1.29320 1.30272 1.31815 Alpha virt. eigenvalues -- 1.33039 1.33378 1.34293 1.34592 1.34728 Alpha virt. eigenvalues -- 1.34889 1.35433 1.36607 1.37325 1.37893 Alpha virt. eigenvalues -- 1.38376 1.38711 1.39099 1.39463 1.40982 Alpha virt. eigenvalues -- 1.42809 1.45158 1.46032 1.47986 1.48686 Alpha virt. eigenvalues -- 1.48861 1.50045 1.50530 1.51508 1.53138 Alpha virt. eigenvalues -- 1.53897 1.54831 1.54929 1.55442 1.57210 Alpha virt. eigenvalues -- 1.57791 1.58654 1.59665 1.59686 1.61206 Alpha virt. eigenvalues -- 1.61482 1.63000 1.63663 1.64217 1.65034 Alpha virt. eigenvalues -- 1.65760 1.66539 1.67393 1.67851 1.69197 Alpha virt. eigenvalues -- 1.69922 1.70984 1.71952 1.73138 1.73707 Alpha virt. eigenvalues -- 1.74997 1.76880 1.77806 1.78454 1.79144 Alpha virt. eigenvalues -- 1.82020 1.83455 1.83898 1.84423 1.85164 Alpha virt. eigenvalues -- 1.85860 1.87882 1.89860 1.90848 1.91028 Alpha virt. eigenvalues -- 1.91392 1.91879 1.92473 1.93972 1.94048 Alpha virt. eigenvalues -- 1.95062 1.95523 1.97055 1.97496 1.98326 Alpha virt. eigenvalues -- 1.98976 1.99069 2.00496 2.02701 2.06885 Alpha virt. eigenvalues -- 2.09283 2.14835 2.15336 2.15782 2.17226 Alpha virt. eigenvalues -- 2.18055 2.19001 2.21138 2.22420 2.23235 Alpha virt. eigenvalues -- 2.24759 2.25702 2.27545 2.28400 2.28650 Alpha virt. eigenvalues -- 2.29052 2.30232 2.31040 2.31958 2.32256 Alpha virt. eigenvalues -- 2.32691 2.34277 2.35079 2.35467 2.36078 Alpha virt. eigenvalues -- 2.36794 2.39464 2.40350 2.40595 2.41013 Alpha virt. eigenvalues -- 2.41624 2.42325 2.42430 2.43286 2.44320 Alpha virt. eigenvalues -- 2.44961 2.46707 2.47815 2.48432 2.49050 Alpha virt. eigenvalues -- 2.49610 2.50139 2.51283 2.51572 2.51625 Alpha virt. eigenvalues -- 2.51991 2.53463 2.54115 2.54643 2.55340 Alpha virt. eigenvalues -- 2.57362 2.58104 2.58827 2.59016 2.62274 Alpha virt. eigenvalues -- 2.62490 2.64277 2.64516 2.66610 2.66815 Alpha virt. eigenvalues -- 2.67635 2.68503 2.71286 2.71584 2.73858 Alpha virt. eigenvalues -- 2.75187 2.75563 2.76036 2.76833 2.77381 Alpha virt. eigenvalues -- 2.77574 2.78625 2.79152 2.79433 2.83467 Alpha virt. eigenvalues -- 2.85360 2.86183 2.86874 2.87222 2.91083 Alpha virt. eigenvalues -- 2.92234 2.92446 2.94706 2.95259 2.95396 Alpha virt. eigenvalues -- 2.98540 2.98746 3.04285 3.06184 3.08723 Alpha virt. eigenvalues -- 3.09519 3.10491 3.12963 3.13287 3.16609 Alpha virt. eigenvalues -- 3.17219 3.17364 3.17783 3.18724 3.18955 Alpha virt. eigenvalues -- 3.19592 3.21757 3.23031 3.24522 3.24645 Alpha virt. eigenvalues -- 3.26716 3.27935 3.30251 3.31582 3.33146 Alpha virt. eigenvalues -- 3.34417 3.36824 3.38207 3.39860 3.40049 Alpha virt. eigenvalues -- 3.41716 3.47146 3.49521 3.51023 3.54012 Alpha virt. eigenvalues -- 3.56386 3.57533 3.58128 3.60852 3.62141 Alpha virt. eigenvalues -- 3.63801 3.65705 3.67059 3.68433 3.75046 Alpha virt. eigenvalues -- 3.76576 3.82126 3.89504 3.99730 4.05875 Alpha virt. eigenvalues -- 4.09599 4.54492 4.59075 4.61997 4.62035 Alpha virt. eigenvalues -- 4.63405 4.71589 4.72574 4.73743 4.74315 Alpha virt. eigenvalues -- 4.74848 4.79785 4.80816 4.82931 4.86911 Alpha virt. eigenvalues -- 4.88469 4.91548 4.96120 4.97378 4.97917 Alpha virt. eigenvalues -- 5.02775 5.10187 5.16011 5.19599 5.21357 Alpha virt. eigenvalues -- 5.32219 5.36998 5.39288 5.39840 5.55051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911923 .396603 .399247 .398839 .216255 -.022895 2 H .396603 .458727 -.024107 -.025490 -.038043 .002525 3 H .399247 -.024107 .570380 -.044580 -.047978 -.000644 4 H .398839 -.025490 -.044580 .575833 -.048204 -.001070 5 N .216255 -.038043 -.047978 -.048204 7.350702 .310354 6 H -.022895 .002525 -.000644 -.001070 .310354 .303572 7 C -.027019 -.001696 .000741 .000662 .295540 -.009422 8 O -.005840 .014344 .000307 .000344 -.105055 .002359 9 C .003770 .000733 .000025 -.000040 -.104307 -.008206 10 C .000049 -.000030 -.000013 .000011 -.013476 .011724 11 H .000026 -.000005 -.000010 .000015 .000253 .005024 12 C .000003 .000000 -.000001 .000000 .000001 .000415 13 C .000000 .000000 .000000 .000000 .000003 -.000038 14 O .000000 .000000 .000000 .000000 .000013 -.000209 15 O .000000 .000000 .000000 .000000 .000000 .000000 16 C .000000 .000000 .000000 .000000 -.000002 .000002 17 C .000001 .000000 .000000 .000000 -.000053 .000003 18 H .000000 .000000 .000000 .000000 .000001 .000000 19 C -.000088 -.000023 .000001 .000003 .004981 -.000412 20 H -.000003 -.000004 .000000 .000000 .000276 -.000021 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 -.027019 -.005840 .003770 .000049 .000026 .000003 2 H -.001696 .014344 .000733 -.000030 -.000005 .000000 3 H .000741 .000307 .000025 -.000013 -.000010 -.000001 4 H .000662 .000344 -.000040 .000011 .000015 .000000 5 N .295540 -.105055 -.104307 -.013476 .000253 .000001 6 H -.009422 .002359 -.008206 .011724 .005024 .000415 7 C 4.007647 .598326 .382272 -.023448 -.000745 .002339 8 O .598326 8.246929 -.085458 .002357 -.000021 -.000039 9 C .382272 -.085458 5.140741 .433570 -.037036 -.041045 10 C -.023448 .002357 .433570 5.178291 .339557 .476342 11 H -.000745 -.000021 -.037036 .339557 .429654 -.015010 12 C .002339 -.000039 -.041045 .476342 -.015010 5.293514 13 C -.000035 .000000 .002149 -.030628 -.003241 .256669 14 O -.000035 .000000 .001744 -.001765 .033713 -.147332 15 O .000000 .000000 -.000034 .004582 .000501 -.122884 16 C -.000194 -.000008 -.023750 -.061810 .003250 .527711 17 C .003398 .000708 -.046865 -.047044 .000194 -.024505 18 H -.000068 -.000001 .002217 .000074 .000012 .002428 19 C -.035622 .003653 .522833 -.040084 .001811 -.038254 20 H -.002584 .008238 -.030637 .002326 -.000081 .000082 21 C -.000001 .000000 -.000102 .005444 -.000129 -.031360 22 C .000000 .000000 .000015 .000003 .000001 .000282 23 C .000000 .000000 .000002 -.000144 .000000 -.001443 24 H -.000001 .000000 -.000022 .000208 -.000002 .001640 25 C .000000 .000000 .000000 -.000001 .000000 -.000008 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 -.000002 30 H .000000 .000000 .000000 .000000 .000000 .000000 31 C .000000 .000000 .000000 .000002 .000000 -.000037 32 O .000000 .000000 .000000 .000000 .000000 .000004 33 C .000000 .000000 .000000 .000002 .000000 -.000040 34 C .000000 .000000 .000023 -.000006 .000001 .000517 35 C .000000 .000000 -.000002 -.000132 .000000 -.001469 36 H -.000001 .000000 -.000016 .000205 -.000002 .001633 37 C .000000 .000000 .000000 -.000001 .000000 -.000008 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 -.000002 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 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.002728 .503840 8.384111 -.066957 .000873 29 C -.098141 .005253 .447399 -.066957 5.392856 .374800 30 H .004969 -.000098 -.024352 .000873 .374800 .512469 31 C -.009638 -.000146 -.021467 .005540 .496188 -.039149 32 O -.000182 .000002 .001092 -.000012 -.040170 -.000536 33 C .000065 .000000 -.000024 .000000 .000432 .000175 34 C -.000146 .000002 .000016 .000000 .000887 -.000021 35 C .000001 .000000 .000000 .000000 .000005 .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 .000001 .000000 40 O .000000 .000000 .000000 .000000 .000000 .000000 41 C .000000 .000000 .000001 .000000 -.000252 .000008 42 H .000000 .000000 .000000 .000000 .000008 .000017 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 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-.041523 .003996 -.000093 23 C -.035348 .003980 .000029 .003990 -.000086 -.000002 24 H .002211 -.000034 .000004 -.000090 -.000002 .000000 25 C -.009638 -.000182 .000065 -.000146 .000001 .000000 26 H -.000146 .000002 .000000 .000002 .000000 .000000 27 C -.021467 .001092 -.000024 .000016 .000000 .000000 28 O .005540 -.000012 .000000 .000000 .000000 .000000 29 C .496188 -.040170 .000432 .000887 .000005 .000000 30 H -.039149 -.000536 .000175 -.000021 .000000 .000000 31 C 4.492057 .226312 -.030662 -.014709 .000028 .000004 32 O .226312 8.459181 .226333 -.036907 .003984 -.000035 33 C -.030662 .226333 4.492052 .477149 -.035434 .002227 34 C -.014709 -.036907 .477149 5.001091 .458311 -.029041 35 C .000028 .003984 -.035434 .458311 4.949532 .370809 36 H .000004 -.000035 .002227 -.029041 .370809 .472220 37 C .000065 -.000181 -.009691 -.049675 .511480 -.023792 38 H .000000 .000002 -.000148 .002100 -.038324 -.002338 39 C -.000024 .001091 -.021411 -.011565 -.028552 .000959 40 O .000000 -.000012 .005541 -.000049 .005324 -.000041 41 C .000431 -.040150 .495902 -.062426 -.016877 -.000022 42 H .000175 -.000535 -.039156 .003339 -.000488 .000010 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 -.000001 .000000 .000000 .000000 .000000 .000000 11 H .000000 .000000 .000000 .000000 .000000 .000000 12 C -.000008 .000000 .000001 .000000 -.000002 .000000 13 C .000013 .000000 .000000 .000000 .000000 .000000 14 O .000000 .000000 .000000 .000000 .000000 .000000 15 O .000029 .000000 .000000 .000000 .000005 .000000 16 C .000075 -.000012 .000010 .000000 -.000102 .000002 17 C -.000003 .000000 .000000 .000000 -.000005 .000000 18 H -.000004 .000000 .000000 .000000 -.000001 .000000 19 C -.000004 .000000 .000000 .000000 .000000 .000000 20 H .000000 .000000 .000000 .000000 .000000 .000000 21 C .003142 -.000064 -.000313 -.000002 .004113 -.000053 22 C -.000146 .000002 .000016 .000000 .000886 -.000021 23 C .000001 .000000 .000000 .000000 .000005 .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 .000001 .000000 28 O .000000 .000000 .000000 .000000 .000000 .000000 29 C .000000 .000000 .000001 .000000 -.000252 .000008 30 H .000000 .000000 .000000 .000000 .000008 .000017 31 C .000065 .000000 -.000024 .000000 .000431 .000175 32 O -.000181 .000002 .001091 -.000012 -.040150 -.000535 33 C -.009691 -.000148 -.021411 .005541 .495902 -.039156 34 C -.049675 .002100 -.011565 -.000049 -.062426 .003339 35 C .511480 -.038324 -.028552 .005324 -.016877 -.000488 36 H -.023792 -.002338 .000959 -.000041 -.000022 .000010 37 C 5.250905 .374522 .444940 -.069784 -.098133 .004973 38 H .374522 .529474 -.026444 .002741 .005268 -.000098 39 C .444940 -.026444 4.151167 .503787 .447576 -.024363 40 O -.069784 .002741 .503787 8.384711 -.066971 .000870 41 C -.098133 .005268 .447576 -.066971 5.393093 .374794 42 H .004973 -.000098 -.024363 .000870 .374794 .512517 Mulliken atomic charges: 1 1 C -.270872 2 H .216465 3 H .146631 4 H .143678 5 N -.821260 6 H .406939 7 C .809946 8 O -.681145 9 C -.112573 10 C -.236162 11 H .242271 12 C -.140142 13 C .831402 14 O -.774944 15 O -.727349 16 C -.101422 17 C -.193748 18 H .206950 19 C -.189610 20 H .219797 21 C .254302 22 C -.160547 23 C -.126693 24 H .205803 25 C -.338633 26 H .154100 27 C .563140 28 O -.765634 29 C -.437061 30 H .168039 31 C .492899 32 O -.737497 33 C .492860 34 C -.160546 35 C -.126177 36 H .204314 37 C -.338722 38 H .153322 39 C .563123 40 O -.766114 41 C -.437140 42 H .168010 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C .235902 2 H .000000 3 H .000000 4 H .000000 5 N -.414321 6 H .000000 7 C .809946 8 O -.681145 9 C -.112573 10 C .006109 11 H .000000 12 C -.140142 13 C .831402 14 O -.774944 15 O -.727349 16 C -.101422 17 C .013202 18 H .000000 19 C .030187 20 H .000000 21 C .254302 22 C -.160547 23 C .079110 24 H .000000 25 C -.184533 26 H .000000 27 C .563140 28 O -.765634 29 C -.269022 30 H .000000 31 C .492899 32 O -.737497 33 C .492860 34 C -.160546 35 C .078137 36 H .000000 37 C -.185400 38 H .000000 39 C .563123 40 O -.766114 41 C -.269130 42 H .000000 Sum of Mulliken charges= -2.00000 Entering OneElI... OneElI was handed 33226448 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = .1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 32588431 working-precision words and 6532 shell-pairs Electronic moments (au): -202.00000000 5.64672762 .16372529 -2.17446606 -8136.66642111 -3505.98272601 -1170.05997978 2.15044468 1.17206637 .08921615-28659.04570947 -803.02808175 -2570.14799470 18573.63715279 477.60704351 5505.66411120 -3607.94193158 139.17105882 1869.18704280 -184.80965929 ******************************-28580.26768883 -7533.28651147 26088.03804913 1284.25781283 926.44616671 -1311.97777991 59.59031850***************-31823.71453825 -4089.78748872 -1750.91607000-11959.86156099 1000.90931496 Electronic spatial extent (au): = 12812.7091 Nuclear moments (au): 200.00000000 .00000000 .00000000 .00000000 7929.32615240 3296.48008710 1007.22169001 .00000000 -.00003791 .00001768 29010.71842504 771.49019915 2416.33464831-17936.12509571 -430.76862415 -5323.05738040 3508.10123804 -132.52924147 -1787.62575815 179.91303778 710049.47024293181012.00290086 23411.59091128 7546.20482240 -24892.59906882 -1207.11651090 -885.45777781 1088.05879237 -50.44750290115816.93234163 25314.32890088 1207.99442095 1690.79248291 11446.58674851 -946.07312538 Total moments (au): -2.00000000 5.64672762 .16372529 -2.17446606 -207.34026871 -209.50263891 -162.83828977 2.15044468 1.17202846 .08923383 351.67271558 -31.53788260 -153.81334639 637.51205707 46.83841935 182.60673081 -99.84069354 6.64181735 81.56128465 -4.89662152 -33114.71016150-19618.08928286 -5168.67677755 12.91831092 1195.43898032 77.14130192 40.98838890 -223.91898754 9.14281560-11699.85568803 -6509.38563737 -2881.79306777 -60.12358708 -513.27481249 54.83618957 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.3525 Y= .4161 Z= -5.5269 Tot= 15.3856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -278.8797 YY= -281.7882 ZZ= -219.0231 XY= 2.8924 XZ= 1.5764 YZ= .1200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9827 YY= -21.8912 ZZ= 40.8739 XY= 2.8924 XZ= 1.5764 YZ= .1200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 250.3071 YYY= -22.4474 ZZZ= -109.4784 XYY= 453.7565 XXY= 33.3378 XXZ= 129.9724 XZZ= -71.0628 YZZ= 4.7274 YYZ= 58.0522 XYZ= -3.4852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-12472.5867 YYYY= -7389.1125 ZZZZ= -1946.7714 XXXY= 4.8657 XXXZ= 450.2596 YYYX= 29.0551 YYYZ= 15.4382 ZZZX= -84.3386 ZZZY= 3.4436 XXYY= -4406.7263 XXZZ= -2451.7466 YYZZ= -1085.4214 XXYZ= -22.6454 YYXZ= -193.3239 ZZXY= 20.6539 N-N= 2.547319472460D+03 E-N=-8.288757021166D+03 KE= 1.341094706127D+03 Entering OneElI... OneElI was handed 32799895 working-precision words. Calculate electrostatic properties NBasis = 461 MinDer = 0 MaxDer = 0 NGrid = 42 NMatD = 1 Requested accuracy = .1000D-12 PrsmSu: NPrtUS= 8 ThrOK=T PRISM was handed 3872822 working-precision words and 5859 shell-pairs PRISM was handed 3872822 working-precision words and 5859 shell-pairs PRISM was handed 3872822 working-precision words and 5859 shell-pairs PRISM was handed 3872822 working-precision words and 5859 shell-pairs PRISM was handed 3872822 working-precision words and 5859 shell-pairs PRISM was handed 3872822 working-precision words and 5859 shell-pairs PRISM was handed 3872822 working-precision words and 5859 shell-pairs PRISM was handed 3872822 working-precision words and 5859 shell-pairs -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -.247559 .076610 .170949 2 Atom .112394 .132335 -.244730 3 Atom .051546 -.054952 .003406 4 Atom .070162 -.198604 .128442 5 Atom -.583459 .994803 -.411344 6 Atom .067860 .222358 -.290218 7 Atom .333267 -.559780 .226513 8 Atom 1.258075 -.521451 -.736624 9 Atom .009270 -.195732 .186462 10 Atom .233290 -.420452 .187162 11 Atom -.027680 .153388 -.125708 12 Atom .150071 -.381771 .231700 13 Atom .364502 -.509609 .145107 14 Atom -.098366 -.229970 .328336 15 Atom -1.016101 -.393810 1.409911 16 Atom .134398 -.376325 .241926 17 Atom .160653 -.284491 .123838 18 Atom -.041805 .166868 -.125063 19 Atom .216323 -.377406 .161083 20 Atom .097220 .160344 -.257564 21 Atom .218530 .382962 -.601492 22 Atom -.030711 .024066 .006645 23 Atom .177214 .243817 -.421031 24 Atom -.298678 .140232 .158446 25 Atom .093173 .073797 -.166970 26 Atom .059733 -.229268 .169535 27 Atom .290155 .294588 -.584743 28 Atom .797421 -.313742 -.483679 29 Atom -.014900 .052823 -.037923 30 Atom -.311489 .140372 .171117 31 Atom .331831 -.017987 -.313844 32 Atom .500904 -1.752609 1.251705 33 Atom .306019 .007592 -.313610 34 Atom -.029440 .022278 .007162 35 Atom .171622 .248657 -.420279 36 Atom -.300947 .142482 .158465 37 Atom .088493 .077606 -.166099 38 Atom .043902 -.213526 .169624 39 Atom .291397 .292691 -.584088 40 Atom .904005 -.422014 -.481991 41 Atom -.013825 .051589 -.037764 42 Atom -.314428 .143280 .171147 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -.005232 .026131 .020879 2 Atom .019655 .099113 -.083892 3 Atom .129874 -.108219 .176284 4 Atom -.148068 -.036527 -.091423 5 Atom -.034416 -.007576 -.274172 6 Atom .035280 .197207 -.102115 7 Atom .012064 -.124117 .119797 8 Atom .217865 .844816 .020197 9 Atom -.001612 .025567 -.003363 10 Atom -.012751 -.001826 -.014030 11 Atom .005090 -.215352 .012285 12 Atom -.009452 -.053765 -.000631 13 Atom -.026699 .056730 -.002752 14 Atom -.001892 -1.253990 .034959 15 Atom .019698 .356714 -.013603 16 Atom -.010028 .036870 .001226 17 Atom -.009163 -.019524 .001381 18 Atom .003412 -.219019 .003518 19 Atom -.013512 -.001350 -.002790 20 Atom -.000220 .143681 -.002748 21 Atom .003602 -.008659 -.001740 22 Atom -.014764 -.003725 -.007303 23 Atom .053763 .056062 .020796 24 Atom .034378 -.044718 .003875 25 Atom .054339 .028429 .012355 26 Atom .179463 -.006243 .008163 27 Atom -.019613 .085592 .033885 28 Atom -1.284797 .071076 -.119864 29 Atom -.011666 .001016 .000030 30 Atom .043803 -.045212 .003178 31 Atom .295863 .072780 .030053 32 Atom -.048144 -.017102 .006714 33 Atom -.309275 .072701 -.034411 34 Atom .017010 -.003438 .007402 35 Atom -.050303 .055603 -.025776 36 Atom -.015710 -.045259 -.001945 37 Atom -.055128 .028205 -.014540 38 Atom -.191185 -.005946 -.006568 39 Atom .020146 .084146 -.041138 40 Atom 1.232766 .070992 .116956 41 Atom .014548 .000949 -.000445 42 Atom -.024592 -.045203 -.001133 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -.2493 -33.456 -11.938 -11.160 .9978 .0201 -.0630 1 C(13) Bbb .0725 9.734 3.473 3.247 -.0323 .9794 -.1992 Bcc .1768 23.722 8.465 7.913 .0577 .2008 .9779 Baa -.2880 -153.687 -54.839 -51.264 -.2446 .2007 .9486 2 H(1) Bbb .1377 73.494 26.224 24.515 .9641 .1547 .2159 Bcc .1503 80.193 28.615 26.750 -.1034 .9674 -.2314 Baa -.2885 -153.927 -54.925 -51.345 -.4452 .6839 -.5780 3 H(1) Bbb .1355 72.288 25.794 24.113 .8929 .2900 -.3446 Bcc .1530 81.639 29.131 27.232 .0680 .6695 .7397 Baa -.2875 -153.372 -54.727 -51.159 .3923 .8906 .2302 4 H(1) Bbb .1350 72.027 25.701 24.026 .9147 -.3511 -.2003 Bcc .1525 81.345 29.026 27.134 .0975 -.2891 .9523 Baa -.5857 -22.587 -8.060 -7.534 .9935 .0401 .1062 5 N(14) Bbb -.4614 -17.794 -6.349 -5.935 -.1117 .1813 .9771 Bcc 1.0470 40.381 14.409 13.470 -.0199 .9826 -.1846 Baa -.3963 -211.433 -75.445 -70.526 -.3963 .1715 .9020 6 H(1) Bbb .1543 82.306 29.369 27.454 .9178 .1005 .3841 Bcc .2420 129.127 46.076 43.072 -.0248 .9800 -.1972 Baa -.5786 -77.649 -27.707 -25.901 -.0338 .9878 -.1522 7 C(13) Bbb .1603 21.514 7.677 7.176 .5703 .1441 .8087 Bcc .4183 56.135 20.030 18.725 .8207 -.0595 -.5682 Baa -1.0524 76.154 27.174 25.402 -.3504 .1084 .9303 8 O(17) Bbb -.5366 38.824 13.854 12.950 -.0559 .9891 -.1363 Bcc 1.5890 -114.979 -41.027 -38.353 .9349 .0998 .3405 Baa -.1958 -26.271 -9.374 -8.763 .0068 .9999 .0083 9 C(13) Bbb .0057 .760 .271 .253 .9901 -.0056 -.1401 Bcc .1901 25.511 9.103 8.510 .1401 -.0092 .9901 Baa -.4210 -56.498 -20.160 -18.846 .0195 .9995 .0231 10 C(13) Bbb .1874 25.152 8.975 8.390 .0332 -.0238 .9992 Bcc .2336 31.346 11.185 10.456 .9993 -.0188 -.0336 Baa -.2979 -158.953 -56.718 -53.021 .6233 -.0283 .7815 11 H(1) Bbb .1429 76.252 27.209 25.435 .7459 .3216 -.5833 Bcc .1550 82.701 29.510 27.586 -.2348 .9464 .2216 Baa -.3819 -51.253 -18.288 -17.096 .0180 .9998 .0026 12 C(13) Bbb .1235 16.577 5.915 5.530 .8954 -.0173 .4450 Bcc .2584 34.676 12.373 11.567 -.4449 .0057 .8955 Baa -.5104 -68.494 -24.440 -22.847 .0304 .9995 .0016 13 C(13) Bbb .1313 17.623 6.288 5.878 -.2358 .0056 .9718 Bcc .3791 50.871 18.152 16.969 .9713 -.0299 .2358 Baa -1.1575 83.756 29.886 27.938 .7638 -.0228 .6451 14 O(17) Bbb -.2300 16.641 5.938 5.551 .0285 .9996 .0015 Bcc 1.3875 -100.397 -35.824 -33.489 -.6449 .0173 .7641 Baa -1.0681 77.290 27.579 25.781 .9893 -.0318 -.1426 15 O(17) Bbb -.3932 28.451 10.152 9.490 .0323 .9995 .0012 Bcc 1.4613 -105.741 -37.731 -35.271 .1425 -.0057 .9898 Baa -.3765 -50.526 -18.029 -16.854 .0199 .9998 -.0032 16 C(13) Bbb .1232 16.528 5.898 5.513 .9549 -.0199 -.2963 Bcc .2534 33.998 12.131 11.341 .2963 -.0029 .9551 Baa -.2847 -38.202 -13.631 -12.743 .0205 .9998 -.0024 17 C(13) Bbb .1154 15.489 5.527 5.167 .3953 -.0059 .9185 Bcc .1693 22.713 8.104 7.576 .9183 -.0197 -.3954 Baa -.3064 -163.494 -58.339 -54.536 .6377 -.0103 .7703 18 H(1) Bbb .1395 74.431 26.559 24.828 .7701 -.0140 -.6377 Bcc .1669 89.063 31.780 29.708 .0174 .9998 -.0010 Baa -.3777 -50.688 -18.087 -16.908 .0228 .9997 .0052 19 C(13) Bbb .1611 21.614 7.712 7.210 .0230 -.0058 .9997 Bcc .2167 29.074 10.374 9.698 .9995 -.0226 -.0231 Baa -.3085 -164.583 -58.727 -54.899 -.3338 .0054 .9426 20 H(1) Bbb .1480 78.970 28.178 26.341 .9389 .0907 .3320 Bcc .1605 85.614 30.549 28.558 -.0837 .9959 -.0353 Baa -.6016 -80.727 -28.805 -26.928 .0105 .0017 .9999 21 C(13) Bbb .2185 29.326 10.464 9.782 .9997 -.0220 -.0105 Bcc .3830 51.401 18.341 17.145 .0220 .9998 -.0020 Baa -.0351 -4.716 -1.683 -1.573 .9582 .2550 .1300 22 C(13) Bbb .0057 .759 .271 .253 -.1899 .2266 .9553 Bcc .0295 3.957 1.412 1.320 -.2141 .9400 -.2656 Baa -.4266 -57.247 -20.427 -19.096 -.0903 -.0236 .9956 23 C(13) Bbb .1498 20.108 7.175 6.707 .8597 -.5065 .0660 Bcc .2768 37.139 13.252 12.388 .5027 .8619 .0661 Baa -.3057 -163.104 -58.200 -54.406 .9923 -.0773 .0963 24 H(1) Bbb .1429 76.245 27.206 25.433 .0796 .9966 -.0195 Bcc .1628 86.859 30.993 28.973 -.0944 .0270 .9952 Baa -.1702 -22.842 -8.151 -7.619 -.1016 -.0277 .9944 25 C(13) Bbb .0287 3.847 1.373 1.283 -.6325 .7734 -.0431 Bcc .1416 18.995 6.778 6.336 .7679 .6334 .0961 Baa -.3154 -168.274 -60.044 -56.130 -.4318 .9018 -.0207 26 H(1) Bbb .1455 77.609 27.693 25.888 .8978 .4319 .0864 Bcc .1699 90.665 32.351 30.242 -.0868 -.0187 .9960 Baa -.5945 -79.772 -28.464 -26.609 -.0971 -.0400 .9945 27 C(13) Bbb .2809 37.700 13.452 12.576 .6741 .7325 .0953 Bcc .3135 42.071 15.012 14.033 .7322 -.6796 .0441 Baa -1.1635 84.189 30.041 28.082 .5435 .8345 .0903 28 O(17) Bbb -.4855 35.130 12.535 11.718 -.0986 -.0434 .9942 Bcc 1.6490 -119.319 -42.576 -39.800 .8336 -.5493 .0587 Baa -.0380 -5.095 -1.818 -1.700 -.0472 -.0064 .9989 29 C(13) Bbb -.0168 -2.255 -.805 -.752 .9851 .1650 .0476 Bcc .0548 7.351 2.623 2.452 -.1652 .9863 -.0015 Baa -.3199 -170.671 -60.900 -56.930 .9912 -.0950 .0919 30 H(1) Bbb .1445 77.117 27.517 25.724 .0919 .9951 .0373 Bcc .1753 93.554 33.382 31.206 -.0950 -.0285 .9951 Baa -.3220 -43.208 -15.418 -14.413 -.1181 .0168 .9929 31 C(13) Bbb -.1861 -24.966 -8.909 -8.328 -.4870 .8704 -.0727 Bcc .5080 68.175 24.326 22.741 .8654 .4921 .0946 Baa -1.7537 126.893 45.279 42.327 .0213 .9998 -.0021 32 O(17) Bbb .5015 -36.291 -12.949 -12.105 .9995 -.0213 .0230 Bcc 1.2521 -90.602 -32.329 -30.222 -.0229 .0026 .9997 Baa -.3220 -43.214 -15.420 -14.415 -.1188 -.0078 .9929 33 C(13) Bbb -.1859 -24.949 -8.902 -8.322 .5236 .8491 .0693 Bcc .5080 68.163 24.322 22.737 .8436 -.5281 .0968 Baa -.0352 -4.728 -1.687 -1.577 .9464 -.2964 .1285 34 C(13) Bbb .0061 .823 .293 .274 -.2002 -.2260 .9533 Bcc .0291 3.906 1.394 1.303 .2536 .9279 .2733 Baa -.4261 -57.181 -20.403 -19.073 -.0900 .0313 .9955 35 C(13) Bbb .1493 20.034 7.149 6.683 .8834 .4641 .0652 Bcc .2768 37.146 13.255 12.391 -.4600 .8852 -.0694 Baa -.3059 -163.225 -58.243 -54.446 .9947 .0353 .0971 36 H(1) Bbb .1430 76.315 27.231 25.456 -.0371 .9992 .0171 Bcc .1629 86.910 31.012 28.990 -.0964 -.0206 .9951 Baa -.1695 -22.744 -8.116 -7.587 -.1010 .0360 .9942 37 C(13) Bbb .0280 3.755 1.340 1.253 .6626 .7479 .0403 Bcc .1415 18.989 6.776 6.334 .7421 -.6628 .0994 Baa -.3154 -168.304 -60.055 -56.140 .4699 .8826 .0177 38 H(1) Bbb .1455 77.617 27.696 25.890 .8785 -.4695 .0886 Bcc .1700 90.687 32.359 30.250 -.0865 .0261 .9959 Baa -.5942 -79.732 -28.451 -26.596 -.0956 .0483 .9943 39 C(13) Bbb .2808 37.679 13.445 12.568 -.6483 .7549 -.0990 Bcc .3134 42.054 15.006 14.028 .7554 .6540 .0408 Baa -1.1648 84.284 30.074 28.114 -.5072 .8567 -.0940 40 O(17) Bbb -.4828 34.937 12.466 11.654 -.0969 .0517 .9940 Bcc 1.6476 -119.220 -42.541 -39.768 .8563 .5133 .0567 Baa -.0378 -5.074 -1.811 -1.693 -.0472 .0127 .9988 41 C(13) Bbb -.0169 -2.263 -.808 -.755 .9771 -.2073 .0488 Bcc .0547 7.337 2.618 2.448 .2077 .9782 -.0026 Baa -.3199 -170.686 -60.905 -56.935 .9944 .0530 .0917 42 H(1) Bbb .1445 77.122 27.519 25.725 -.0494 .9979 -.0414 Bcc .1754 93.564 33.386 31.210 -.0937 .0367 .9949 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Aug 16 18:31:54 2007, MaxMem= 33554432 cpu: 3.0 (Enter /gpfs/projects/SAC/rw_dp_bl/g03/l602.exe) Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 1 1.20 3 1 1.20 4 1 1.20 5 7 1.50 6 1 1.20 7 6 1.50 8 8 1.40 9 6 1.50 10 6 1.50 11 1 1.20 12 6 1.50 13 6 1.50 14 8 1.40 15 8 1.40 16 6 1.50 17 6 1.50 18 1 1.20 19 6 1.50 20 1 1.20 21 6 1.50 22 6 1.50 23 6 1.50 24 1 1.20 25 6 1.50 26 1 1.20 27 6 1.50 28 8 1.40 29 6 1.50 30 1 1.20 31 6 1.50 32 8 1.40 33 6 1.50 34 6 1.50 35 6 1.50 36 1 1.20 37 6 1.50 38 1 1.20 39 6 1.50 40 8 1.40 41 6 1.50 42 1 1.20 Generate VDW surfaces: Layer=10 Dens=17 Start= 1.400 Inc= .126 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 7.127640 .120744 -.032564 Atomic Center 2 is at 7.345002 -.099693 -1.079630 Atomic Center 3 is at 7.610653 -.634838 .603215 Atomic Center 4 is at 7.553522 1.103343 .219096 Atomic Center 5 is at 5.692967 .100150 .113004 Atomic Center 6 is at 5.286819 .274288 1.019516 Atomic Center 7 is at 4.844697 -.087688 -.954131 Atomic Center 8 is at 5.284135 -.243308 -2.098049 Atomic Center 9 is at 3.384418 -.079535 -.634503 Atomic Center 10 is at 2.871557 -.079682 .667532 Atomic Center 11 is at 3.482269 -.117797 1.568157 Atomic Center 12 is at 1.501182 -.053294 .941866 Atomic Center 13 is at 1.069147 -.045903 2.438255 Atomic Center 14 is at 2.022603 -.075675 3.260348 Atomic Center 15 is at -.165126 -.007988 2.633113 Atomic Center 16 is at .597290 -.033218 -.137082 Atomic Center 17 is at 1.109240 -.046216 -1.450753 Atomic Center 18 is at .408882 -.034953 -2.282597 Atomic Center 19 is at 2.475154 -.069838 -1.703785 Atomic Center 20 is at 2.858937 -.077968 -2.719248 Atomic Center 21 is at -.899922 -.001337 -.011557 Atomic Center 22 is at -1.634023 -1.203462 -.083361 Atomic Center 23 is at -1.057560 -2.512839 -.060092 Atomic Center 24 is at .021200 -2.586790 .048883 Atomic Center 25 is at -1.815884 -3.644885 -.160478 Atomic Center 26 is at -1.354670 -4.630481 -.137850 Atomic Center 27 is at -3.272963 -3.610703 -.297532 Atomic Center 28 is at -3.960742 -4.656181 -.406543 Atomic Center 29 is at -3.843154 -2.279276 -.304620 Atomic Center 30 is at -4.920079 -2.177295 -.403871 Atomic Center 31 is at -3.060883 -1.153914 -.199894 Atomic Center 32 is at -3.707605 .058169 -.239440 Atomic Center 33 is at -3.009821 1.241717 -.204876 Atomic Center 34 is at -1.582231 1.230890 -.088316 Atomic Center 35 is at -.950616 2.514442 -.069589 Atomic Center 36 is at .130223 2.542458 .040453 Atomic Center 37 is at -1.659906 3.677496 -.174925 Atomic Center 38 is at -1.157132 4.642657 -.155617 Atomic Center 39 is at -3.117068 3.704951 -.312623 Atomic Center 40 is at -3.759506 4.778505 -.426231 Atomic Center 41 is at -3.743421 2.399079 -.314281 Atomic Center 42 is at -4.823702 2.342669 -.413287 ESP Fit Center 43 is at 7.127640 .120744 2.067436 ESP Fit Center 44 is at 7.249538 .331877 2.053237 ESP Fit Center 45 is at 7.005742 .331877 2.053237 ESP Fit Center 46 is at 6.883845 .120744 2.053237 ESP Fit Center 47 is at 7.547050 .362891 2.010830 ESP Fit Center 48 is at 7.369787 .540154 2.010830 ESP Fit Center 49 is at 7.127640 .605037 2.010830 ESP Fit Center 50 is at 6.885493 .540154 2.010830 ESP Fit Center 51 is at 6.708230 .362891 2.010830 ESP Fit Center 52 is at 6.643347 .120744 2.010830 ESP Fit Center 53 is at 6.708230 -.121403 2.010830 ESP Fit Center 54 is at 7.802567 .366397 1.940791 ESP Fit Center 55 is at 7.677846 .582421 1.940791 ESP Fit Center 56 is at 7.486761 .742760 1.940791 ESP Fit Center 57 is at 7.252361 .828075 1.940791 ESP Fit Center 58 is at 7.002919 .828075 1.940791 ESP Fit Center 59 is at 6.768519 .742760 1.940791 ESP Fit Center 60 is at 7.943850 .591983 1.844065 ESP Fit Center 61 is at 7.127640 1.063222 1.844065 ESP Fit Center 62 is at 6.883709 1.031108 1.844065 ESP Fit Center 63 is at 6.656401 .936954 1.844065 ESP Fit Center 64 is at 8.174954 .605283 1.721961 ESP Fit Center 65 is at 6.700512 1.192754 1.721961 ESP Fit Center 66 is at 8.929354 .368384 1.017436 ESP Fit Center 67 is at 9.040063 .367324 .799204 ESP Fit Center 68 is at 9.139418 .120744 .569723 ESP Fit Center 69 is at 9.124170 .367968 .569723 ESP Fit Center 70 is at 9.195736 .120744 .332097 ESP Fit Center 71 is at 9.181220 .365344 .332097 ESP Fit Center 72 is at 9.224087 .120744 .089540 ESP Fit Center 73 is at 9.209372 .368698 .089540 ESP Fit Center 74 is at 9.165435 .613170 .089540 ESP Fit Center 75 is at 6.456211 -1.865276 .089540 ESP Fit Center 76 is at 9.209372 -.127209 .089540 ESP Fit Center 77 is at 9.224087 .120744 -.154668 ESP Fit Center 78 is at 9.209372 .368698 -.154668 ESP Fit Center 79 is at 9.165435 .613170 -.154668 ESP Fit Center 80 is at 6.456211 -1.865276 -.154668 ESP Fit Center 81 is at 6.695817 -1.930748 -.154668 ESP Fit Center 82 is at 9.165435 -.371682 -.154668 ESP Fit Center 83 is at 9.209372 -.127209 -.154668 ESP Fit Center 84 is at 9.195736 .120744 -.397225 ESP Fit Center 85 is at 9.181220 .365344 -.397225 ESP Fit Center 86 is at 9.137877 .606511 -.397225 ESP Fit Center 87 is at 6.465291 -1.838418 -.397225 ESP Fit Center 88 is at 6.701656 -1.903005 -.397225 ESP Fit Center 89 is at 6.944002 -1.939183 -.397225 ESP Fit Center 90 is at 7.188925 -1.946444 -.397225 ESP Fit Center 91 is at 8.967537 -.823609 -.397225 ESP Fit Center 92 is at 9.066314 -.599370 -.397225 ESP Fit Center 93 is at 9.137877 -.365023 -.397225 ESP Fit Center 94 is at 9.181220 -.123856 -.397225 ESP Fit Center 95 is at 9.139418 .120744 -.634851 ESP Fit Center 96 is at 9.124170 .367968 -.634851 ESP Fit Center 97 is at 9.078656 .611444 -.634851 ESP Fit Center 98 is at 9.003567 .847482 -.634851 ESP Fit Center 99 is at 6.343477 1.973402 -.634851 ESP Fit Center 100 is at 6.577091 -1.814236 -.634851 ESP Fit Center 101 is at 6.819050 -1.867225 -.634851 ESP Fit Center 102 is at 7.065687 -1.890080 -.634851 ESP Fit Center 103 is at 7.313263 -1.882452 -.634851 ESP Fit Center 104 is at 7.558026 -1.844458 -.634851 ESP Fit Center 105 is at 7.796264 -1.776673 -.634851 ESP Fit Center 106 is at 8.614362 -1.234582 -.634851 ESP Fit Center 107 is at 8.769647 -1.041609 -.634851 ESP Fit Center 108 is at 8.900041 -.831015 -.634851 ESP Fit Center 109 is at 9.003567 -.605994 -.634851 ESP Fit Center 110 is at 9.078656 -.369956 -.634851 ESP Fit Center 111 is at 9.124170 -.126480 -.634851 ESP Fit Center 112 is at 9.055894 .120744 -.864331 ESP Fit Center 113 is at 9.040063 .367324 -.864331 ESP Fit Center 114 is at 8.992830 .609855 -.864331 ESP Fit Center 115 is at 8.914971 .844354 -.864331 ESP Fit Center 116 is at 6.461688 1.930349 -.864331 ESP Fit Center 117 is at 6.461688 -1.688861 -.864331 ESP Fit Center 118 is at 6.698563 -1.759164 -.864331 ESP Fit Center 119 is at 6.942483 -1.798599 -.864331 ESP Fit Center 120 is at 7.189444 -1.806519 -.864331 ESP Fit Center 121 is at 7.435389 -1.782793 -.864331 ESP Fit Center 122 is at 8.992830 -.368366 -.864331 ESP Fit Center 123 is at 9.040063 -.125836 -.864331 ESP Fit Center 124 is at 8.878853 .611411 -1.082564 ESP Fit Center 125 is at 8.795729 .845298 -1.082564 ESP Fit Center 126 is at 8.681533 1.065687 -1.082564 ESP Fit Center 127 is at 6.757624 1.901359 -1.082564 ESP Fit Center 128 is at 6.518610 1.834390 -1.082564 ESP Fit Center 129 is at 6.290941 1.735500 -1.082564 ESP Fit Center 130 is at 6.518610 -1.592902 -1.082564 ESP Fit Center 131 is at 8.382178 1.244815 -1.286597 ESP Fit Center 132 is at 7.066120 1.804079 -1.286597 ESP Fit Center 133 is at 6.821680 1.777183 -1.286597 ESP Fit Center 134 is at 6.583761 1.714983 -1.286597 ESP Fit Center 135 is at 6.357434 1.618804 -1.286597 ESP Fit Center 136 is at 7.782461 1.500751 -1.473671 ESP Fit Center 137 is at 7.552613 1.587921 -1.473671 ESP Fit Center 138 is at 7.311758 1.637092 -1.473671 ESP Fit Center 139 is at 7.066134 1.646990 -1.473671 ESP Fit Center 140 is at 6.822104 1.617359 -1.473671 ESP Fit Center 141 is at 6.585986 1.548967 -1.473671 ESP Fit Center 142 is at 6.363898 1.443585 -1.473671 ESP Fit Center 143 is at 7.003091 1.464840 -1.641257 ESP Fit Center 144 is at 6.758235 1.419068 -1.641257 ESP Fit Center 145 is at 6.525958 1.329084 -1.641257 ESP Fit Center 146 is at 9.020304 -.099693 -.954083 ESP Fit Center 147 is at 7.219806 -1.770311 -.954083 ESP Fit Center 148 is at 7.470197 -1.770311 -.954083 ESP Fit Center 149 is at 7.717792 -1.732992 -.954083 ESP Fit Center 150 is at 7.957059 -1.659188 -.954083 ESP Fit Center 151 is at 8.182653 -1.550547 -.954083 ESP Fit Center 152 is at 8.389536 -1.409497 -.954083 ESP Fit Center 153 is at 8.573086 -1.239188 -.954083 ESP Fit Center 154 is at 8.729202 -1.043424 -.954083 ESP Fit Center 155 is at 8.854397 -.826579 -.954083 ESP Fit Center 156 is at 8.945875 -.593497 -.954083 ESP Fit Center 157 is at 9.001593 -.349384 -.954083 ESP Fit Center 158 is at 9.020304 -.099693 -1.205176 ESP Fit Center 159 is at 9.001593 .149998 -1.205176 ESP Fit Center 160 is at 8.945875 .394111 -1.205176 ESP Fit Center 161 is at 8.854397 .627194 -1.205176 ESP Fit Center 162 is at 8.729202 .844039 -1.205176 ESP Fit 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