Entering Link 1 = C:\G09W\l1.exe PID= 7868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 06-Feb-2014 ****************************************** %chk=F:\CompPHYS\Diels-Alder\Maleic Experiment\EXOPROD_ITHINK.chk -------------------------------------------------------------------- # opt=tight hf/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/7=10,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.34296 0.67203 -0.66034 C 1.12294 1.28944 -0.03305 C 1.12293 -1.28944 -0.03304 C 2.34296 -0.67204 -0.66034 H 3.13353 1.31615 -1.05409 H 3.13352 -1.31618 -1.05408 H 1.15048 -2.40715 -0.04736 H 1.15049 2.40715 -0.04739 C 1.0278 -0.7627 1.40573 H 0.09196 -1.15358 1.88251 H 1.89591 -1.15161 1.99536 C 1.02781 0.76271 1.40572 H 0.09199 1.15361 1.88251 H 1.89594 1.15161 1.99533 O -2.14635 0.00001 0.1331 C -0.08781 -0.77466 -0.82595 C -0.08781 0.77465 -0.82595 H -0.05645 -1.18148 -1.87003 H -0.05646 1.18146 -1.87004 C -1.41126 1.14301 -0.19687 O -1.94972 2.20872 0.05302 C -1.41126 -1.14301 -0.19687 O -1.94974 -2.20871 0.05302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 estimate D2E/DX2 ! ! R2 R(1,4) 1.3441 estimate D2E/DX2 ! ! R3 R(1,5) 1.0931 estimate D2E/DX2 ! ! R4 R(2,8) 1.1181 estimate D2E/DX2 ! ! R5 R(2,12) 1.5351 estimate D2E/DX2 ! ! R6 R(2,17) 1.5361 estimate D2E/DX2 ! ! R7 R(3,4) 1.5044 estimate D2E/DX2 ! ! R8 R(3,7) 1.1181 estimate D2E/DX2 ! ! R9 R(3,9) 1.5351 estimate D2E/DX2 ! ! R10 R(3,16) 1.5361 estimate D2E/DX2 ! ! R11 R(4,6) 1.0931 estimate D2E/DX2 ! ! R12 R(9,10) 1.1207 estimate D2E/DX2 ! ! R13 R(9,11) 1.1192 estimate D2E/DX2 ! ! R14 R(9,12) 1.5254 estimate D2E/DX2 ! ! R15 R(12,13) 1.1207 estimate D2E/DX2 ! ! R16 R(12,14) 1.1192 estimate D2E/DX2 ! ! R17 R(15,20) 1.3985 estimate D2E/DX2 ! ! R18 R(15,22) 1.3985 estimate D2E/DX2 ! ! R19 R(16,17) 1.5493 estimate D2E/DX2 ! ! R20 R(16,18) 1.121 estimate D2E/DX2 ! ! R21 R(16,22) 1.5109 estimate D2E/DX2 ! ! R22 R(17,19) 1.121 estimate D2E/DX2 ! ! R23 R(17,20) 1.5109 estimate D2E/DX2 ! ! R24 R(20,21) 1.2199 estimate D2E/DX2 ! ! R25 R(22,23) 1.2199 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.2304 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.6617 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.1039 estimate D2E/DX2 ! ! A4 A(1,2,8) 112.6392 estimate D2E/DX2 ! ! A5 A(1,2,12) 107.4723 estimate D2E/DX2 ! ! A6 A(1,2,17) 106.6449 estimate D2E/DX2 ! ! A7 A(8,2,12) 110.8875 estimate D2E/DX2 ! ! A8 A(8,2,17) 110.3526 estimate D2E/DX2 ! ! A9 A(12,2,17) 108.6599 estimate D2E/DX2 ! ! A10 A(4,3,7) 112.6391 estimate D2E/DX2 ! ! A11 A(4,3,9) 107.4726 estimate D2E/DX2 ! ! A12 A(4,3,16) 106.6448 estimate D2E/DX2 ! ! A13 A(7,3,9) 110.8876 estimate D2E/DX2 ! ! A14 A(7,3,16) 110.3527 estimate D2E/DX2 ! ! A15 A(9,3,16) 108.6596 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.2304 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.104 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.6616 estimate D2E/DX2 ! ! A19 A(3,9,10) 109.3183 estimate D2E/DX2 ! ! A20 A(3,9,11) 109.0547 estimate D2E/DX2 ! ! A21 A(3,9,12) 110.0676 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.6012 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.4142 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.3342 estimate D2E/DX2 ! ! A25 A(2,12,9) 110.0676 estimate D2E/DX2 ! ! A26 A(2,12,13) 109.3185 estimate D2E/DX2 ! ! A27 A(2,12,14) 109.0546 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.4143 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.3342 estimate D2E/DX2 ! ! A30 A(13,12,14) 107.6013 estimate D2E/DX2 ! ! A31 A(20,15,22) 109.6368 estimate D2E/DX2 ! ! A32 A(3,16,17) 109.5802 estimate D2E/DX2 ! ! A33 A(3,16,18) 109.7003 estimate D2E/DX2 ! ! A34 A(3,16,22) 113.1896 estimate D2E/DX2 ! ! A35 A(17,16,18) 111.2791 estimate D2E/DX2 ! ! A36 A(17,16,22) 104.1105 estimate D2E/DX2 ! ! A37 A(18,16,22) 108.894 estimate D2E/DX2 ! ! A38 A(2,17,16) 109.5801 estimate D2E/DX2 ! ! A39 A(2,17,19) 109.7005 estimate D2E/DX2 ! ! A40 A(2,17,20) 113.1894 estimate D2E/DX2 ! ! A41 A(16,17,19) 111.2792 estimate D2E/DX2 ! ! A42 A(16,17,20) 104.1105 estimate D2E/DX2 ! ! A43 A(19,17,20) 108.8939 estimate D2E/DX2 ! ! A44 A(15,20,17) 111.0629 estimate D2E/DX2 ! ! A45 A(15,20,21) 115.7009 estimate D2E/DX2 ! ! A46 A(17,20,21) 133.2278 estimate D2E/DX2 ! ! A47 A(15,22,16) 111.063 estimate D2E/DX2 ! ! A48 A(15,22,23) 115.7009 estimate D2E/DX2 ! ! A49 A(16,22,23) 133.2277 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -179.9917 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 57.5787 estimate D2E/DX2 ! ! D3 D(4,1,2,17) -58.7935 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 0.6915 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -121.738 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 121.8898 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.2654 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.2651 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0002 estimate D2E/DX2 ! ! D11 D(1,2,12,9) -55.0369 estimate D2E/DX2 ! ! D12 D(1,2,12,13) -176.4744 estimate D2E/DX2 ! ! D13 D(1,2,12,14) 66.1328 estimate D2E/DX2 ! ! D14 D(8,2,12,9) -178.5447 estimate D2E/DX2 ! ! D15 D(8,2,12,13) 60.0179 estimate D2E/DX2 ! ! D16 D(8,2,12,14) -57.3749 estimate D2E/DX2 ! ! D17 D(17,2,12,9) 60.0033 estimate D2E/DX2 ! ! D18 D(17,2,12,13) -61.4342 estimate D2E/DX2 ! ! D19 D(17,2,12,14) -178.827 estimate D2E/DX2 ! ! D20 D(1,2,17,16) 55.8759 estimate D2E/DX2 ! ! D21 D(1,2,17,19) -66.5694 estimate D2E/DX2 ! ! D22 D(1,2,17,20) 171.5894 estimate D2E/DX2 ! ! D23 D(8,2,17,16) 178.5198 estimate D2E/DX2 ! ! D24 D(8,2,17,19) 56.0745 estimate D2E/DX2 ! ! D25 D(8,2,17,20) -65.7667 estimate D2E/DX2 ! ! D26 D(12,2,17,16) -59.7012 estimate D2E/DX2 ! ! D27 D(12,2,17,19) 177.8535 estimate D2E/DX2 ! ! D28 D(12,2,17,20) 56.0123 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 179.9916 estimate D2E/DX2 ! ! D30 D(7,3,4,6) -0.6914 estimate D2E/DX2 ! ! D31 D(9,3,4,1) -57.5785 estimate D2E/DX2 ! ! D32 D(9,3,4,6) 121.7385 estimate D2E/DX2 ! ! D33 D(16,3,4,1) 58.7934 estimate D2E/DX2 ! ! D34 D(16,3,4,6) -121.8896 estimate D2E/DX2 ! ! D35 D(4,3,9,10) 176.4732 estimate D2E/DX2 ! ! D36 D(4,3,9,11) -66.134 estimate D2E/DX2 ! ! D37 D(4,3,9,12) 55.0359 estimate D2E/DX2 ! ! D38 D(7,3,9,10) -60.0188 estimate D2E/DX2 ! ! D39 D(7,3,9,11) 57.374 estimate D2E/DX2 ! ! D40 D(7,3,9,12) 178.5439 estimate D2E/DX2 ! ! D41 D(16,3,9,10) 61.4333 estimate D2E/DX2 ! ! D42 D(16,3,9,11) 178.8261 estimate D2E/DX2 ! ! D43 D(16,3,9,12) -60.004 estimate D2E/DX2 ! ! D44 D(4,3,16,17) -55.8761 estimate D2E/DX2 ! ! D45 D(4,3,16,18) 66.569 estimate D2E/DX2 ! ! D46 D(4,3,16,22) -171.5897 estimate D2E/DX2 ! ! D47 D(7,3,16,17) -178.5199 estimate D2E/DX2 ! ! D48 D(7,3,16,18) -56.0748 estimate D2E/DX2 ! ! D49 D(7,3,16,22) 65.7665 estimate D2E/DX2 ! ! D50 D(9,3,16,17) 59.7011 estimate D2E/DX2 ! ! D51 D(9,3,16,18) -177.8538 estimate D2E/DX2 ! ! D52 D(9,3,16,22) -56.0125 estimate D2E/DX2 ! ! D53 D(3,9,12,2) 0.0006 estimate D2E/DX2 ! ! D54 D(3,9,12,13) 120.782 estimate D2E/DX2 ! ! D55 D(3,9,12,14) -120.4003 estimate D2E/DX2 ! ! D56 D(10,9,12,2) -120.7805 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 0.0009 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 118.8186 estimate D2E/DX2 ! ! D59 D(11,9,12,2) 120.4018 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -118.8168 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 0.0009 estimate D2E/DX2 ! ! D62 D(22,15,20,17) 1.2984 estimate D2E/DX2 ! ! D63 D(22,15,20,21) -179.6109 estimate D2E/DX2 ! ! D64 D(20,15,22,16) -1.2982 estimate D2E/DX2 ! ! D65 D(20,15,22,23) 179.6112 estimate D2E/DX2 ! ! D66 D(3,16,17,2) 0.0002 estimate D2E/DX2 ! ! D67 D(3,16,17,19) 121.5004 estimate D2E/DX2 ! ! D68 D(3,16,17,20) -121.356 estimate D2E/DX2 ! ! D69 D(18,16,17,2) -121.4997 estimate D2E/DX2 ! ! D70 D(18,16,17,19) 0.0005 estimate D2E/DX2 ! ! D71 D(18,16,17,20) 117.1441 estimate D2E/DX2 ! ! D72 D(22,16,17,2) 121.3565 estimate D2E/DX2 ! ! D73 D(22,16,17,19) -117.1433 estimate D2E/DX2 ! ! D74 D(22,16,17,20) 0.0004 estimate D2E/DX2 ! ! D75 D(3,16,22,15) 119.6924 estimate D2E/DX2 ! ! D76 D(3,16,22,23) -61.4321 estimate D2E/DX2 ! ! D77 D(17,16,22,15) 0.7709 estimate D2E/DX2 ! ! D78 D(17,16,22,23) 179.6464 estimate D2E/DX2 ! ! D79 D(18,16,22,15) -118.0157 estimate D2E/DX2 ! ! D80 D(18,16,22,23) 60.8598 estimate D2E/DX2 ! ! D81 D(2,17,20,15) -119.6929 estimate D2E/DX2 ! ! D82 D(2,17,20,21) 61.4317 estimate D2E/DX2 ! ! D83 D(16,17,20,15) -0.7716 estimate D2E/DX2 ! ! D84 D(16,17,20,21) -179.647 estimate D2E/DX2 ! ! D85 D(19,17,20,15) 118.0151 estimate D2E/DX2 ! ! D86 D(19,17,20,21) -60.8603 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342963 0.672025 -0.660343 2 6 0 1.122940 1.289437 -0.033053 3 6 0 1.122934 -1.289444 -0.033037 4 6 0 2.342960 -0.672044 -0.660335 5 1 0 3.133533 1.316150 -1.054093 6 1 0 3.133524 -1.316178 -1.054080 7 1 0 1.150476 -2.407153 -0.047362 8 1 0 1.150487 2.407146 -0.047390 9 6 0 1.027796 -0.762697 1.405725 10 1 0 0.091963 -1.153581 1.882510 11 1 0 1.895912 -1.151608 1.995358 12 6 0 1.027809 0.762708 1.405716 13 1 0 0.091990 1.153614 1.882511 14 1 0 1.895941 1.151610 1.995331 15 8 0 -2.146354 0.000005 0.133099 16 6 0 -0.087813 -0.774656 -0.825947 17 6 0 -0.087810 0.774649 -0.825954 18 1 0 -0.056452 -1.181477 -1.870031 19 1 0 -0.056456 1.181462 -1.870040 20 6 0 -1.411256 1.143012 -0.196868 21 8 0 -1.949719 2.208720 0.053018 22 6 0 -1.411264 -1.143007 -0.196867 23 8 0 -1.949736 -2.208711 0.053016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504376 0.000000 3 C 2.393605 2.578881 0.000000 4 C 1.344069 2.393604 1.504377 0.000000 5 H 1.093132 2.255154 3.445894 2.175538 0.000000 6 H 2.175538 3.445892 2.255153 1.093131 2.632328 7 H 3.358438 3.696720 1.118140 2.192797 4.336935 8 H 2.192796 1.118140 3.696721 3.358438 2.477134 9 C 2.838438 2.508065 1.535106 2.450812 3.847913 10 H 3.855637 3.271182 2.179606 3.430004 4.896362 11 H 3.252421 3.266594 2.175059 2.735423 4.113476 12 C 2.450807 1.535106 2.508064 2.838433 3.284971 13 H 3.430002 2.179608 3.271193 3.855640 4.230963 14 H 2.735404 2.175056 3.266582 3.252399 3.295102 15 O 4.608159 3.518313 3.518313 4.608159 5.569459 16 C 2.833546 2.520929 1.536106 2.438568 3.847154 17 C 2.438568 1.536104 2.520932 2.833548 3.274496 18 H 3.264354 3.297100 2.185670 2.734971 4.132784 19 H 2.734978 2.185670 3.297107 3.264363 3.295442 20 C 3.811928 2.543703 3.516504 4.195637 4.628166 21 O 4.614914 3.208383 4.656796 5.218694 5.278430 22 C 4.195637 3.516505 2.543707 3.811930 5.238079 23 O 5.218696 4.656800 3.208389 4.614916 6.284104 6 7 8 9 10 6 H 0.000000 7 H 2.477133 0.000000 8 H 4.336935 4.814299 0.000000 9 C 3.284977 2.197896 3.489198 0.000000 10 H 4.230968 2.533041 4.186139 1.120668 0.000000 11 H 3.295123 2.510931 4.170516 1.119171 1.807476 12 C 3.847908 3.489198 2.197895 1.525405 2.185247 13 H 4.896363 4.186151 2.533037 2.185247 2.307195 14 H 4.113453 4.170504 2.510932 2.183090 2.929329 15 O 5.569456 4.086082 4.086082 3.503786 3.066148 16 C 3.274493 2.191940 3.501914 2.495012 2.740738 17 C 3.847154 3.501917 2.191937 2.930597 3.329590 18 H 3.295431 2.506208 4.202016 3.475852 3.755578 19 H 4.132792 4.202023 2.506205 3.960555 4.422226 20 C 5.238077 4.380467 2.860578 3.485542 3.443518 21 O 6.284101 5.561256 3.108172 4.418680 4.338269 22 C 4.628164 2.860582 4.380468 2.943119 2.565855 23 O 5.278429 3.108178 5.561259 3.575818 2.937496 11 12 13 14 15 11 H 0.000000 12 C 2.183091 0.000000 13 H 2.929320 1.120669 0.000000 14 H 2.303218 1.119171 1.807477 0.000000 15 O 4.597188 3.503795 3.066177 4.597200 0.000000 16 C 3.469441 2.930601 3.329609 3.950366 2.399471 17 C 3.950370 2.495015 2.740753 3.469440 2.399471 18 H 4.330571 3.960555 4.422246 4.918959 3.126679 19 H 4.918969 3.475854 3.755589 4.330570 3.126672 20 C 4.583503 2.943118 2.565868 3.967791 1.398468 21 O 5.463823 3.575810 2.937494 4.436120 2.218896 22 C 3.967787 3.485556 3.443552 4.583514 1.398467 23 O 4.436121 4.418699 4.338309 5.463843 2.218896 16 17 18 19 20 16 C 0.000000 17 C 1.549305 0.000000 18 H 1.120981 2.217546 0.000000 19 H 2.217546 1.120980 2.362939 0.000000 20 C 2.413440 1.510943 3.168315 2.153245 0.000000 21 O 3.624887 2.509155 4.333130 2.887535 1.219885 22 C 1.510942 2.413439 2.153247 3.168307 2.286019 23 O 2.509153 3.624885 2.887532 4.333120 3.403887 21 22 23 21 O 0.000000 22 C 3.403888 0.000000 23 O 4.417431 1.219885 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.342963 0.672025 -0.660343 2 6 0 1.122940 1.289437 -0.033053 3 6 0 1.122934 -1.289444 -0.033037 4 6 0 2.342960 -0.672044 -0.660335 5 1 0 3.133533 1.316151 -1.054093 6 1 0 3.133524 -1.316177 -1.054080 7 1 0 1.150476 -2.407153 -0.047362 8 1 0 1.150487 2.407146 -0.047390 9 6 0 1.027796 -0.762697 1.405725 10 1 0 0.091963 -1.153581 1.882510 11 1 0 1.895912 -1.151608 1.995358 12 6 0 1.027809 0.762708 1.405716 13 1 0 0.091990 1.153614 1.882511 14 1 0 1.895941 1.151610 1.995331 15 8 0 -2.146354 0.000005 0.133099 16 6 0 -0.087813 -0.774656 -0.825947 17 6 0 -0.087810 0.774649 -0.825954 18 1 0 -0.056452 -1.181477 -1.870031 19 1 0 -0.056456 1.181462 -1.870040 20 6 0 -1.411256 1.143012 -0.196868 21 8 0 -1.949719 2.208720 0.053018 22 6 0 -1.411264 -1.143007 -0.196867 23 8 0 -1.949736 -2.208711 0.053016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962064 0.9031785 0.6743885 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.1581639456 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -609.086040089 A.U. after 17 cycles Convg = 0.9090D-09 -V/T = 2.0026 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.64170 -20.57556 -20.57556 -11.40961 -11.40958 Alpha occ. eigenvalues -- -11.29002 -11.28945 -11.27082 -11.27078 -11.25708 Alpha occ. eigenvalues -- -11.25549 -11.25142 -11.25082 -1.49531 -1.40625 Alpha occ. eigenvalues -- -1.35606 -1.21246 -1.08410 -1.06762 -1.03558 Alpha occ. eigenvalues -- -0.93559 -0.87087 -0.85318 -0.82913 -0.78356 Alpha occ. eigenvalues -- -0.73285 -0.70570 -0.69842 -0.68691 -0.65590 Alpha occ. eigenvalues -- -0.63615 -0.61421 -0.61112 -0.60722 -0.58295 Alpha occ. eigenvalues -- -0.57017 -0.56829 -0.56534 -0.54277 -0.51947 Alpha occ. eigenvalues -- -0.48742 -0.47283 -0.46647 -0.46270 -0.46124 Alpha occ. eigenvalues -- -0.43530 -0.37492 Alpha virt. eigenvalues -- 0.13198 0.13942 0.15389 0.19998 0.22985 Alpha virt. eigenvalues -- 0.24663 0.26106 0.26198 0.28738 0.29441 Alpha virt. eigenvalues -- 0.30440 0.32258 0.32935 0.33458 0.34808 Alpha virt. eigenvalues -- 0.36201 0.36317 0.38996 0.39740 0.43081 Alpha virt. eigenvalues -- 0.44878 0.45655 0.50580 0.51153 0.53959 Alpha virt. eigenvalues -- 0.58007 0.59310 0.64322 0.65291 0.67398 Alpha virt. eigenvalues -- 0.68836 0.72706 0.74897 0.77653 0.79818 Alpha virt. eigenvalues -- 0.80945 0.82951 0.83925 0.84055 0.86177 Alpha virt. eigenvalues -- 0.87076 0.87883 0.89242 0.92190 0.92575 Alpha virt. eigenvalues -- 0.93141 0.93561 0.95541 0.98717 1.00200 Alpha virt. eigenvalues -- 1.00252 1.04136 1.04321 1.06528 1.07442 Alpha virt. eigenvalues -- 1.08286 1.08620 1.08738 1.09253 1.10324 Alpha virt. eigenvalues -- 1.10610 1.12428 1.13517 1.14737 1.18643 Alpha virt. eigenvalues -- 1.19330 1.23298 1.25524 1.25660 1.27478 Alpha virt. eigenvalues -- 1.28604 1.30247 1.33959 1.36101 1.37107 Alpha virt. eigenvalues -- 1.38489 1.42664 1.44952 1.45882 1.50314 Alpha virt. eigenvalues -- 1.53294 1.60553 1.60668 1.64518 1.66194 Alpha virt. eigenvalues -- 1.71148 1.74857 1.79731 1.84432 1.88004 Alpha virt. eigenvalues -- 1.89186 1.90010 1.93451 1.96932 1.97151 Alpha virt. eigenvalues -- 1.99214 2.01191 2.02997 2.03390 2.04317 Alpha virt. eigenvalues -- 2.06598 2.07285 2.08632 2.12668 2.12924 Alpha virt. eigenvalues -- 2.13340 2.18026 2.19883 2.20834 2.21124 Alpha virt. eigenvalues -- 2.25336 2.27743 2.28817 2.29815 2.31531 Alpha virt. eigenvalues -- 2.34225 2.35111 2.35203 2.39805 2.40936 Alpha virt. eigenvalues -- 2.45459 2.50728 2.54213 2.55470 2.57796 Alpha virt. eigenvalues -- 2.60256 2.63195 2.65235 2.67342 2.69873 Alpha virt. eigenvalues -- 2.72971 2.75271 2.76035 2.76648 2.79901 Alpha virt. eigenvalues -- 2.87005 2.92057 2.93192 2.94772 2.98799 Alpha virt. eigenvalues -- 2.98964 3.04423 3.05154 3.07117 3.09447 Alpha virt. eigenvalues -- 3.10548 3.11569 3.15425 3.18826 3.24065 Alpha virt. eigenvalues -- 3.31651 3.35278 3.37708 3.49250 3.57246 Alpha virt. eigenvalues -- 4.46488 4.52379 4.55461 4.61846 4.65941 Alpha virt. eigenvalues -- 4.75496 4.83213 4.85025 4.95170 5.02610 Alpha virt. eigenvalues -- 5.09060 5.31863 5.44816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049291 0.355669 -0.073451 0.662385 0.386659 -0.022728 2 C 0.355669 5.121475 -0.017163 -0.073452 -0.032879 0.002691 3 C -0.073451 -0.017163 5.121474 0.355670 0.002691 -0.032879 4 C 0.662385 -0.073452 0.355670 5.049290 -0.022728 0.386660 5 H 0.386659 -0.032879 0.002691 -0.022728 0.451702 -0.001472 6 H -0.022728 0.002691 -0.032879 0.386660 -0.001472 0.451702 7 H 0.003001 0.000127 0.404210 -0.030368 -0.000064 -0.002220 8 H -0.030368 0.404210 0.000127 0.003001 -0.002220 -0.000064 9 C -0.008926 -0.049139 0.347707 -0.070139 -0.000145 0.002208 10 H -0.000128 0.002862 -0.043393 0.005924 0.000007 -0.000065 11 H 0.001850 0.002480 -0.036162 -0.004391 0.000000 0.000140 12 C -0.070140 0.347708 -0.049139 -0.008926 0.002208 -0.000145 13 H 0.005924 -0.043392 0.002862 -0.000128 -0.000065 0.000007 14 H -0.004391 -0.036163 0.002479 0.001850 0.000140 0.000000 15 O -0.000143 0.000922 0.000922 -0.000143 0.000000 0.000000 16 C -0.009657 -0.046023 0.320778 -0.070081 0.000025 0.002546 17 C -0.070081 0.320777 -0.046023 -0.009657 0.002546 0.000025 18 H 0.001346 0.001519 -0.021550 -0.005307 -0.000003 0.000162 19 H -0.005307 -0.021549 0.001519 0.001346 0.000162 -0.000003 20 C 0.005567 -0.037325 0.002109 0.000504 -0.000055 0.000004 21 O -0.000006 0.003635 -0.000020 -0.000001 0.000000 0.000000 22 C 0.000504 0.002109 -0.037325 0.005567 0.000004 -0.000055 23 O -0.000001 -0.000020 0.003635 -0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C 0.003001 -0.030368 -0.008926 -0.000128 0.001850 -0.070140 2 C 0.000127 0.404210 -0.049139 0.002862 0.002480 0.347708 3 C 0.404210 0.000127 0.347707 -0.043393 -0.036162 -0.049139 4 C -0.030368 0.003001 -0.070139 0.005924 -0.004391 -0.008926 5 H -0.000064 -0.002220 -0.000145 0.000007 0.000000 0.002208 6 H -0.002220 -0.000064 0.002208 -0.000065 0.000140 -0.000145 7 H 0.472357 0.000015 -0.029272 -0.001989 -0.002445 0.003570 8 H 0.000015 0.472358 0.003570 -0.000086 -0.000095 -0.029272 9 C -0.029272 0.003570 5.220777 0.401006 0.402162 0.284796 10 H -0.001989 -0.000086 0.401006 0.501279 -0.019008 -0.041185 11 H -0.002445 -0.000095 0.402162 -0.019008 0.500338 -0.034936 12 C 0.003570 -0.029272 0.284796 -0.041185 -0.034936 5.220776 13 H -0.000086 -0.001990 -0.041185 -0.004558 0.002248 0.401006 14 H -0.000095 -0.002445 -0.034936 0.002248 -0.006567 0.402162 15 O 0.000084 0.000084 0.001078 -0.000472 0.000012 0.001078 16 C -0.034421 0.003616 -0.071733 -0.006507 0.005123 -0.005404 17 C 0.003616 -0.034422 -0.005404 0.001127 -0.000245 -0.071732 18 H -0.001567 -0.000070 0.003805 -0.000010 -0.000069 -0.000163 19 H -0.000070 -0.001567 -0.000163 -0.000006 0.000006 0.003805 20 C -0.000135 -0.003378 0.001239 -0.000287 -0.000014 -0.009347 21 O 0.000001 0.002037 0.000045 -0.000002 0.000000 -0.002390 22 C -0.003378 -0.000135 -0.009347 0.006561 0.000117 0.001239 23 O 0.002037 0.000001 -0.002390 0.001170 -0.000009 0.000045 13 14 15 16 17 18 1 C 0.005924 -0.004391 -0.000143 -0.009657 -0.070081 0.001346 2 C -0.043392 -0.036163 0.000922 -0.046023 0.320777 0.001519 3 C 0.002862 0.002479 0.000922 0.320778 -0.046023 -0.021550 4 C -0.000128 0.001850 -0.000143 -0.070081 -0.009657 -0.005307 5 H -0.000065 0.000140 0.000000 0.000025 0.002546 -0.000003 6 H 0.000007 0.000000 0.000000 0.002546 0.000025 0.000162 7 H -0.000086 -0.000095 0.000084 -0.034421 0.003616 -0.001567 8 H -0.001990 -0.002445 0.000084 0.003616 -0.034422 -0.000070 9 C -0.041185 -0.034936 0.001078 -0.071733 -0.005404 0.003805 10 H -0.004558 0.002248 -0.000472 -0.006507 0.001127 -0.000010 11 H 0.002248 -0.006567 0.000012 0.005123 -0.000245 -0.000069 12 C 0.401006 0.402162 0.001078 -0.005404 -0.071732 -0.000163 13 H 0.501278 -0.019008 -0.000472 0.001127 -0.006507 -0.000006 14 H -0.019008 0.500339 0.000012 -0.000245 0.005123 0.000006 15 O -0.000472 0.000012 8.465073 -0.082292 -0.082292 0.001287 16 C 0.001127 -0.000245 -0.082292 5.490389 0.248639 0.386631 17 C -0.006507 0.005123 -0.082292 0.248639 5.490387 -0.027235 18 H -0.000006 0.000006 0.001287 0.386631 -0.027235 0.437335 19 H -0.000010 -0.000069 0.001287 -0.027234 0.386631 -0.003274 20 C 0.006561 0.000117 0.229297 -0.056779 0.310276 0.002233 21 O 0.001170 -0.000009 -0.076457 0.002470 -0.060928 -0.000018 22 C -0.000287 -0.000014 0.229297 0.310275 -0.056779 -0.023327 23 O -0.000002 0.000000 -0.076457 -0.060928 0.002470 -0.000174 19 20 21 22 23 1 C -0.005307 0.005567 -0.000006 0.000504 -0.000001 2 C -0.021549 -0.037325 0.003635 0.002109 -0.000020 3 C 0.001519 0.002109 -0.000020 -0.037325 0.003635 4 C 0.001346 0.000504 -0.000001 0.005567 -0.000006 5 H 0.000162 -0.000055 0.000000 0.000004 0.000000 6 H -0.000003 0.000004 0.000000 -0.000055 0.000000 7 H -0.000070 -0.000135 0.000001 -0.003378 0.002037 8 H -0.001567 -0.003378 0.002037 -0.000135 0.000001 9 C -0.000163 0.001239 0.000045 -0.009347 -0.002390 10 H -0.000006 -0.000287 -0.000002 0.006561 0.001170 11 H 0.000006 -0.000014 0.000000 0.000117 -0.000009 12 C 0.003805 -0.009347 -0.002390 0.001239 0.000045 13 H -0.000010 0.006561 0.001170 -0.000287 -0.000002 14 H -0.000069 0.000117 -0.000009 -0.000014 0.000000 15 O 0.001287 0.229297 -0.076457 0.229297 -0.076457 16 C -0.027234 -0.056779 0.002470 0.310275 -0.060928 17 C 0.386631 0.310276 -0.060928 -0.056779 0.002470 18 H -0.003274 0.002233 -0.000018 -0.023327 -0.000174 19 H 0.437334 -0.023327 -0.000174 0.002233 -0.000018 20 C -0.023327 4.162536 0.608385 -0.020430 0.000176 21 O -0.000174 0.608385 8.070473 0.000176 -0.000035 22 C 0.002233 -0.020430 0.000176 4.162535 0.608385 23 O -0.000018 0.000176 -0.000035 0.608385 8.070473 Mulliken atomic charges: 1 1 C -0.176871 2 C -0.209080 3 C -0.209080 4 C -0.176871 5 H 0.213484 6 H 0.213484 7 H 0.217093 8 H 0.217093 9 C -0.345614 10 H 0.195513 11 H 0.189468 12 C -0.345614 13 H 0.195513 14 H 0.189468 15 O -0.611705 16 C -0.300312 17 C -0.300312 18 H 0.248447 19 H 0.248447 20 C 0.822074 21 O -0.548350 22 C 0.822073 23 O -0.548350 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036613 2 C 0.008013 3 C 0.008014 4 C 0.036613 9 C 0.039367 12 C 0.039367 15 O -0.611705 16 C -0.051865 17 C -0.051864 20 C 0.822074 21 O -0.548350 22 C 0.822073 23 O -0.548350 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1834.8873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1402 Y= 0.0000 Z= -1.9098 Tot= 6.4303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.7802 YY= -85.5751 ZZ= -71.0093 XY= 0.0000 XZ= 2.3504 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9920 YY= -4.7868 ZZ= 9.7789 XY= 0.0000 XZ= 2.3504 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.4748 YYY= -0.0003 ZZZ= -1.9092 XYY= 33.7902 XXY= 0.0002 XXZ= -8.3153 XZZ= -8.8877 YZZ= 0.0000 YYZ= -4.8757 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1251.2446 YYYY= -853.7695 ZZZZ= -363.4796 XXXY= -0.0005 XXXZ= -6.0863 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= 6.9244 ZZZY= -0.0001 XXYY= -375.5895 XXZZ= -252.5642 YYZZ= -183.3761 XXYZ= -0.0001 YYXZ= -1.8174 ZZXY= 0.0000 N-N= 8.341581639456D+02 E-N=-3.093696312299D+03 KE= 6.074798422761D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014033170 -0.019618326 -0.007909194 2 6 0.002347436 0.025935733 0.001449307 3 6 0.002346267 -0.025934264 0.001448894 4 6 0.014032434 0.019617961 -0.007908743 5 1 -0.007054176 -0.011793637 0.003639311 6 1 -0.007053469 0.011793528 0.003639197 7 1 -0.001301061 0.023735214 -0.000126116 8 1 -0.001300951 -0.023735294 -0.000125803 9 6 -0.002579970 -0.025663790 0.025853412 10 1 0.021654449 0.005684319 -0.006569212 11 1 -0.020218633 0.005835390 -0.011595853 12 6 -0.002579678 0.025664041 0.025853411 13 1 0.021654244 -0.005684858 -0.006569742 14 1 -0.020218914 -0.005835036 -0.011595364 15 8 0.060990776 -0.000000024 -0.024961574 16 6 -0.005089294 -0.004994076 -0.022792936 17 6 -0.005090281 0.004993471 -0.022791309 18 1 -0.003601493 0.007131289 0.023942429 19 1 -0.003600933 -0.007130971 0.023941802 20 6 -0.082626293 0.046050411 0.029975538 21 8 0.053941377 -0.061792710 -0.023386646 22 6 -0.082626663 -0.046050403 0.029975461 23 8 0.053941655 0.061792031 -0.023386270 ------------------------------------------------------------------- Cartesian Forces: Max 0.082626663 RMS 0.026944484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082583548 RMS 0.012430690 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00423 0.00621 0.00775 0.00821 0.01219 Eigenvalues --- 0.01287 0.01721 0.01969 0.02000 0.02836 Eigenvalues --- 0.03138 0.03572 0.04197 0.04474 0.04478 Eigenvalues --- 0.05013 0.05053 0.05199 0.05225 0.05544 Eigenvalues --- 0.05658 0.06370 0.07618 0.07885 0.07887 Eigenvalues --- 0.07907 0.08329 0.08754 0.09358 0.10615 Eigenvalues --- 0.12117 0.15796 0.15999 0.16004 0.19146 Eigenvalues --- 0.21579 0.24489 0.24718 0.24996 0.24997 Eigenvalues --- 0.26709 0.26777 0.28631 0.28798 0.29160 Eigenvalues --- 0.29863 0.31100 0.31263 0.31465 0.31465 Eigenvalues --- 0.31496 0.31496 0.31648 0.31648 0.31753 Eigenvalues --- 0.31753 0.34453 0.34453 0.42298 0.44566 Eigenvalues --- 0.50577 0.95434 0.95434 RFO step: Lambda=-4.52426104D-02 EMin= 4.23436798D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.02867521 RMS(Int)= 0.00081305 Iteration 2 RMS(Cart)= 0.00099028 RMS(Int)= 0.00016181 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00016181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84286 0.00944 0.00000 0.02068 0.02068 2.86354 R2 2.53992 -0.02654 0.00000 -0.04537 -0.04536 2.49456 R3 2.06572 -0.01336 0.00000 -0.03181 -0.03181 2.03391 R4 2.11298 -0.02376 0.00000 -0.06076 -0.06076 2.05222 R5 2.90093 0.00604 0.00000 0.01941 0.01944 2.92037 R6 2.90282 0.00819 0.00000 0.02311 0.02308 2.92589 R7 2.84286 0.00944 0.00000 0.02068 0.02068 2.86354 R8 2.11298 -0.02376 0.00000 -0.06076 -0.06076 2.05222 R9 2.90093 0.00604 0.00000 0.01941 0.01944 2.92037 R10 2.90282 0.00819 0.00000 0.02310 0.02307 2.92589 R11 2.06572 -0.01336 0.00000 -0.03180 -0.03180 2.03391 R12 2.11776 -0.02286 0.00000 -0.05888 -0.05888 2.05887 R13 2.11493 -0.02382 0.00000 -0.06110 -0.06110 2.05383 R14 2.88260 0.01053 0.00000 0.03604 0.03612 2.91871 R15 2.11776 -0.02286 0.00000 -0.05888 -0.05888 2.05887 R16 2.11493 -0.02382 0.00000 -0.06110 -0.06110 2.05383 R17 2.64272 -0.02658 0.00000 -0.05191 -0.05169 2.59103 R18 2.64272 -0.02658 0.00000 -0.05190 -0.05169 2.59103 R19 2.92776 -0.00763 0.00000 -0.01517 -0.01552 2.91225 R20 2.11835 -0.02499 0.00000 -0.06442 -0.06442 2.05393 R21 2.85527 -0.00561 0.00000 -0.01329 -0.01335 2.84191 R22 2.11834 -0.02499 0.00000 -0.06442 -0.06442 2.05393 R23 2.85527 -0.00561 0.00000 -0.01329 -0.01336 2.84191 R24 2.30525 -0.08258 0.00000 -0.07665 -0.07665 2.22860 R25 2.30525 -0.08258 0.00000 -0.07665 -0.07665 2.22860 A1 1.99370 0.00253 0.00000 0.00278 0.00274 1.99644 A2 2.08849 0.00374 0.00000 0.02126 0.02128 2.10977 A3 2.20093 -0.00627 0.00000 -0.02402 -0.02400 2.17693 A4 1.96592 0.00168 0.00000 -0.00036 -0.00037 1.96556 A5 1.87575 0.00047 0.00000 0.00406 0.00404 1.87979 A6 1.86131 -0.00289 0.00000 -0.00384 -0.00390 1.85741 A7 1.93535 -0.00266 0.00000 -0.00531 -0.00527 1.93008 A8 1.92602 -0.00094 0.00000 -0.00602 -0.00601 1.92001 A9 1.89647 0.00454 0.00000 0.01233 0.01231 1.90878 A10 1.96592 0.00168 0.00000 -0.00036 -0.00037 1.96556 A11 1.87575 0.00047 0.00000 0.00406 0.00404 1.87979 A12 1.86130 -0.00289 0.00000 -0.00384 -0.00390 1.85741 A13 1.93535 -0.00266 0.00000 -0.00531 -0.00527 1.93008 A14 1.92602 -0.00094 0.00000 -0.00602 -0.00601 1.92001 A15 1.89647 0.00454 0.00000 0.01233 0.01231 1.90878 A16 1.99370 0.00253 0.00000 0.00278 0.00274 1.99644 A17 2.20093 -0.00627 0.00000 -0.02402 -0.02400 2.17693 A18 2.08849 0.00374 0.00000 0.02126 0.02128 2.10977 A19 1.90796 0.00216 0.00000 0.01180 0.01181 1.91977 A20 1.90336 0.00021 0.00000 -0.00310 -0.00308 1.90029 A21 1.92104 -0.00373 0.00000 -0.01162 -0.01156 1.90948 A22 1.87800 -0.00268 0.00000 -0.01910 -0.01910 1.85890 A23 1.92709 0.00208 0.00000 0.01111 0.01110 1.93820 A24 1.92570 0.00200 0.00000 0.01077 0.01073 1.93643 A25 1.92104 -0.00373 0.00000 -0.01162 -0.01156 1.90948 A26 1.90797 0.00216 0.00000 0.01180 0.01181 1.91978 A27 1.90336 0.00021 0.00000 -0.00311 -0.00308 1.90028 A28 1.92709 0.00208 0.00000 0.01111 0.01110 1.93820 A29 1.92569 0.00200 0.00000 0.01077 0.01073 1.93643 A30 1.87800 -0.00268 0.00000 -0.01910 -0.01910 1.85890 A31 1.91352 0.01915 0.00000 0.05072 0.05115 1.96467 A32 1.91254 -0.00064 0.00000 -0.00261 -0.00255 1.90999 A33 1.91463 -0.00045 0.00000 0.00061 0.00061 1.91525 A34 1.97553 0.00317 0.00000 0.01221 0.01236 1.98790 A35 1.94219 0.00057 0.00000 0.00635 0.00632 1.94851 A36 1.81707 -0.00071 0.00000 0.00253 0.00227 1.81934 A37 1.90056 -0.00192 0.00000 -0.01883 -0.01878 1.88178 A38 1.91253 -0.00064 0.00000 -0.00261 -0.00254 1.90999 A39 1.91464 -0.00045 0.00000 0.00061 0.00061 1.91525 A40 1.97553 0.00317 0.00000 0.01221 0.01237 1.98789 A41 1.94219 0.00057 0.00000 0.00634 0.00632 1.94851 A42 1.81707 -0.00071 0.00000 0.00253 0.00227 1.81934 A43 1.90056 -0.00192 0.00000 -0.01883 -0.01878 1.88178 A44 1.93841 -0.00885 0.00000 -0.02769 -0.02771 1.91070 A45 2.01936 0.02893 0.00000 0.09101 0.09093 2.11029 A46 2.32526 -0.02007 0.00000 -0.06300 -0.06307 2.26219 A47 1.93841 -0.00885 0.00000 -0.02769 -0.02771 1.91070 A48 2.01936 0.02893 0.00000 0.09101 0.09093 2.11029 A49 2.32526 -0.02007 0.00000 -0.06300 -0.06307 2.26219 D1 -3.14145 0.00081 0.00000 0.00597 0.00597 -3.13548 D2 1.00494 0.00276 0.00000 0.01006 0.01003 1.01496 D3 -1.02614 -0.00128 0.00000 -0.00428 -0.00426 -1.03040 D4 0.01207 0.00034 0.00000 0.00454 0.00453 0.01660 D5 -2.12473 0.00229 0.00000 0.00863 0.00859 -2.11614 D6 2.12738 -0.00175 0.00000 -0.00571 -0.00570 2.12168 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12877 -0.00059 0.00000 -0.00191 -0.00187 -3.13064 D9 3.12877 0.00059 0.00000 0.00192 0.00187 3.13064 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.96058 0.00108 0.00000 -0.00127 -0.00131 -0.96188 D12 -3.08006 -0.00052 0.00000 -0.01525 -0.01527 -3.09533 D13 1.15424 0.00135 0.00000 0.00278 0.00279 1.15703 D14 -3.11619 0.00035 0.00000 -0.00019 -0.00021 -3.11640 D15 1.04751 -0.00125 0.00000 -0.01417 -0.01417 1.03333 D16 -1.00138 0.00062 0.00000 0.00387 0.00389 -0.99749 D17 1.04725 0.00023 0.00000 0.00257 0.00255 1.04981 D18 -1.07223 -0.00137 0.00000 -0.01141 -0.01141 -1.08364 D19 -3.12112 0.00050 0.00000 0.00663 0.00666 -3.11446 D20 0.97522 -0.00088 0.00000 0.00061 0.00064 0.97585 D21 -1.16186 -0.00088 0.00000 -0.00599 -0.00598 -1.16783 D22 2.99480 -0.00027 0.00000 0.00941 0.00929 3.00409 D23 3.11576 -0.00121 0.00000 -0.00583 -0.00576 3.11000 D24 0.97868 -0.00121 0.00000 -0.01242 -0.01237 0.96631 D25 -1.14785 -0.00060 0.00000 0.00297 0.00289 -1.14495 D26 -1.04198 -0.00217 0.00000 -0.00822 -0.00815 -1.05013 D27 3.10413 -0.00217 0.00000 -0.01481 -0.01476 3.08937 D28 0.97760 -0.00156 0.00000 0.00058 0.00051 0.97811 D29 3.14145 -0.00081 0.00000 -0.00597 -0.00597 3.13548 D30 -0.01207 -0.00034 0.00000 -0.00454 -0.00453 -0.01660 D31 -1.00493 -0.00276 0.00000 -0.01006 -0.01003 -1.01496 D32 2.12474 -0.00229 0.00000 -0.00863 -0.00859 2.11615 D33 1.02614 0.00128 0.00000 0.00428 0.00426 1.03040 D34 -2.12737 0.00175 0.00000 0.00571 0.00570 -2.12167 D35 3.08004 0.00052 0.00000 0.01526 0.01527 3.09531 D36 -1.15426 -0.00135 0.00000 -0.00278 -0.00279 -1.15705 D37 0.96056 -0.00108 0.00000 0.00127 0.00131 0.96187 D38 -1.04753 0.00125 0.00000 0.01417 0.01418 -1.03335 D39 1.00136 -0.00062 0.00000 -0.00387 -0.00389 0.99748 D40 3.11618 -0.00035 0.00000 0.00019 0.00021 3.11639 D41 1.07221 0.00137 0.00000 0.01141 0.01141 1.08362 D42 3.12110 -0.00050 0.00000 -0.00663 -0.00666 3.11445 D43 -1.04727 -0.00023 0.00000 -0.00257 -0.00255 -1.04982 D44 -0.97522 0.00088 0.00000 -0.00061 -0.00064 -0.97586 D45 1.16185 0.00088 0.00000 0.00599 0.00598 1.16782 D46 -2.99480 0.00027 0.00000 -0.00941 -0.00929 -3.00410 D47 -3.11576 0.00121 0.00000 0.00582 0.00576 -3.11000 D48 -0.97869 0.00121 0.00000 0.01242 0.01237 -0.96632 D49 1.14784 0.00060 0.00000 -0.00297 -0.00289 1.14495 D50 1.04198 0.00217 0.00000 0.00822 0.00815 1.05013 D51 -3.10414 0.00217 0.00000 0.01481 0.01476 -3.08938 D52 -0.97760 0.00156 0.00000 -0.00058 -0.00051 -0.97811 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 2.10804 0.00161 0.00000 0.01434 0.01435 2.12239 D55 -2.10138 0.00086 0.00000 0.00445 0.00447 -2.09691 D56 -2.10802 -0.00161 0.00000 -0.01435 -0.01435 -2.12236 D57 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D58 2.07378 -0.00076 0.00000 -0.00990 -0.00988 2.06390 D59 2.10141 -0.00086 0.00000 -0.00445 -0.00447 2.09694 D60 -2.07374 0.00076 0.00000 0.00990 0.00988 -2.06387 D61 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D62 0.02266 -0.00094 0.00000 -0.01583 -0.01642 0.00624 D63 -3.13480 -0.00038 0.00000 0.00110 0.00211 -3.13269 D64 -0.02266 0.00094 0.00000 0.01583 0.01642 -0.00624 D65 3.13481 0.00038 0.00000 -0.00110 -0.00211 3.13269 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.12058 -0.00062 0.00000 0.00316 0.00320 2.12378 D68 -2.11806 -0.00300 0.00000 -0.01449 -0.01458 -2.13264 D69 -2.12057 0.00062 0.00000 -0.00316 -0.00320 -2.12377 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D71 2.04455 -0.00238 0.00000 -0.01766 -0.01778 2.02677 D72 2.11807 0.00300 0.00000 0.01449 0.01458 2.13265 D73 -2.04454 0.00238 0.00000 0.01766 0.01778 -2.02676 D74 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D75 2.08903 -0.00031 0.00000 -0.00504 -0.00496 2.08407 D76 -1.07219 0.00103 0.00000 0.01791 0.01763 -1.05456 D77 0.01346 -0.00074 0.00000 -0.00988 -0.00989 0.00357 D78 3.13542 0.00059 0.00000 0.01308 0.01271 -3.13506 D79 -2.05976 -0.00012 0.00000 -0.00963 -0.00952 -2.06929 D80 1.06220 0.00121 0.00000 0.01333 0.01307 1.07527 D81 -2.08904 0.00031 0.00000 0.00504 0.00496 -2.08408 D82 1.07218 -0.00103 0.00000 -0.01791 -0.01764 1.05455 D83 -0.01347 0.00074 0.00000 0.00988 0.00989 -0.00358 D84 -3.13543 -0.00059 0.00000 -0.01308 -0.01271 3.13505 D85 2.05975 0.00012 0.00000 0.00963 0.00952 2.06928 D86 -1.06221 -0.00121 0.00000 -0.01333 -0.01307 -1.07528 Item Value Threshold Converged? Maximum Force 0.082584 0.000015 NO RMS Force 0.012431 0.000010 NO Maximum Displacement 0.114215 0.000060 NO RMS Displacement 0.028419 0.000040 NO Predicted change in Energy=-2.469880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337709 0.660022 -0.664440 2 6 0 1.114694 1.285710 -0.024951 3 6 0 1.114686 -1.285715 -0.024936 4 6 0 2.337705 -0.660041 -0.664432 5 1 0 3.126028 1.273177 -1.065710 6 1 0 3.126020 -1.273206 -1.065696 7 1 0 1.141549 -2.371170 -0.045892 8 1 0 1.141563 2.371165 -0.045918 9 6 0 1.030618 -0.772252 1.430236 10 1 0 0.135316 -1.163582 1.912237 11 1 0 1.877480 -1.160846 1.989739 12 6 0 1.030632 0.772265 1.430227 13 1 0 0.135343 1.163616 1.912237 14 1 0 1.877509 1.160849 1.989713 15 8 0 -2.126017 0.000004 0.100159 16 6 0 -0.108271 -0.770550 -0.822596 17 6 0 -0.108268 0.770544 -0.822602 18 1 0 -0.083052 -1.171395 -1.832557 19 1 0 -0.083054 1.171381 -1.832565 20 6 0 -1.432620 1.140490 -0.213609 21 8 0 -1.889279 2.206031 0.002924 22 6 0 -1.432628 -1.140487 -0.213608 23 8 0 -1.889296 -2.206025 0.002922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515321 0.000000 3 C 2.385507 2.571425 0.000000 4 C 1.320064 2.385506 1.515321 0.000000 5 H 1.076301 2.264686 3.417110 2.125985 0.000000 6 H 2.125985 3.417109 2.264685 1.076301 2.546384 7 H 3.316855 3.657039 1.085989 2.177462 4.273108 8 H 2.177463 1.085990 3.657039 3.316855 2.486695 9 C 2.854394 2.521873 1.545392 2.471578 3.847632 10 H 3.849069 3.272753 2.174103 3.426849 4.873431 11 H 3.251467 3.259824 2.157860 2.739933 4.101110 12 C 2.471575 1.545392 2.521874 2.854389 3.297166 13 H 3.426848 2.174105 3.272763 3.849071 4.221892 14 H 2.739917 2.157857 3.259814 3.251447 3.302579 15 O 4.576580 3.488682 3.488678 4.576578 5.528490 16 C 2.838022 2.521922 1.548316 2.453574 3.833617 17 C 2.453575 1.548315 2.521921 2.838023 3.282135 18 H 3.252486 3.277102 2.171437 2.736067 4.106359 19 H 2.736073 2.171438 3.277106 3.252494 3.301006 20 C 3.827463 2.558415 3.522902 4.202440 4.639500 21 O 4.550049 3.141914 4.606178 5.150450 5.212054 22 C 4.202442 3.522907 2.558417 3.827464 5.228116 23 O 5.150453 4.606186 3.141919 4.550051 6.196798 6 7 8 9 10 6 H 0.000000 7 H 2.486694 0.000000 8 H 4.273108 4.742335 0.000000 9 C 3.297171 2.178944 3.474537 0.000000 10 H 4.221897 2.510985 4.164294 1.089510 0.000000 11 H 3.302598 2.479974 4.142532 1.086841 1.743889 12 C 3.847627 3.474538 2.178943 1.544517 2.186648 13 H 4.873431 4.164305 2.510981 2.186648 2.327198 14 H 4.101089 4.142522 2.479975 2.183373 2.905894 15 O 5.528487 4.039899 4.039903 3.511386 3.122689 16 C 3.282133 2.174236 3.469249 2.524347 2.773648 17 C 3.833617 3.469248 2.174236 2.958472 3.358500 18 H 3.300997 2.476142 4.152287 3.470647 3.751164 19 H 4.106367 4.152291 2.476141 3.957758 4.418516 20 C 5.228114 4.357319 2.858163 3.525387 3.505195 21 O 6.196795 5.489906 3.035730 4.408310 4.370212 22 C 4.639497 2.858163 4.357324 2.984192 2.641628 23 O 5.212052 3.035733 5.489914 3.552299 2.971738 11 12 13 14 15 11 H 0.000000 12 C 2.183374 0.000000 13 H 2.905885 1.089510 0.000000 14 H 2.321695 1.086841 1.743889 0.000000 15 O 4.576687 3.511396 3.122719 4.576701 0.000000 16 C 3.464790 2.958478 3.358521 3.947494 2.348729 17 C 3.947495 2.524349 2.773662 3.464789 2.348730 18 H 4.295782 3.957760 4.418536 4.888037 3.046518 19 H 4.888045 3.470649 3.751174 4.295781 3.046514 20 C 4.594306 2.984191 2.641641 3.976430 1.371115 21 O 5.428790 3.552290 2.971734 4.385023 2.220823 22 C 3.976426 3.525403 3.505231 4.594320 1.371115 23 O 4.385024 4.408332 4.370255 5.428812 2.220823 16 17 18 19 20 16 C 0.000000 17 C 1.541094 0.000000 18 H 1.086891 2.189011 0.000000 19 H 2.189011 1.086891 2.342776 0.000000 20 C 2.403506 1.503876 3.128440 2.107915 0.000000 21 O 3.565601 2.431897 4.247170 2.775243 1.179323 22 C 1.503875 2.403506 2.107915 3.128435 2.280976 23 O 2.431896 3.565601 2.775241 4.247163 3.384464 21 22 23 21 O 0.000000 22 C 3.384464 0.000000 23 O 4.412056 1.179323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.320614 0.660019 -0.697943 2 6 0 1.109287 1.285709 -0.036583 3 6 0 1.109275 -1.285717 -0.036567 4 6 0 2.320608 -0.660045 -0.697933 5 1 0 3.101597 1.273173 -1.113311 6 1 0 3.101585 -1.273211 -1.113296 7 1 0 1.135756 -2.371171 -0.058002 8 1 0 1.135776 2.371163 -0.058031 9 6 0 1.051367 -0.772253 1.419880 10 1 0 0.164868 -1.163581 1.917890 11 1 0 1.908143 -1.160847 1.964078 12 6 0 1.051382 0.772264 1.419871 13 1 0 0.164899 1.163617 1.917888 14 1 0 1.908175 1.160847 1.964051 15 8 0 -2.128655 0.000007 0.146732 16 6 0 -0.127815 -0.770550 -0.812126 17 6 0 -0.127809 0.770544 -0.812133 18 1 0 -0.120746 -1.171395 -1.822377 19 1 0 -0.120745 1.171380 -1.822386 20 6 0 -1.441006 1.140492 -0.179443 21 8 0 -1.893700 2.206034 0.045259 22 6 0 -1.441017 -1.140484 -0.179442 23 8 0 -1.893723 -2.206022 0.045259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962277 0.9142278 0.6832121 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.8935659993 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -609.110146412 A.U. after 15 cycles Convg = 0.7689D-09 -V/T = 2.0014