Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ Endo_Product_AM1_Opt_Min.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt am1 geom=connectivity gfprint integral=grid=ultrafine pop=full -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------ Endo_Product_AM1_Opt_Min ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.43258 0.42665 -0.24818 C -3.02452 0.00385 0.06635 C -3.04346 2.55093 -0.04535 C -4.47618 1.9447 0.10203 H -4.57829 0.23413 -1.29058 H -5.19658 -0.07543 0.3078 H -5.20844 2.40707 -0.5264 H -4.73789 2.09464 1.12864 C -2.12428 0.5874 -1.06631 C -2.45455 2.04383 -1.33014 H -3.08748 3.61943 -0.00982 H -2.90876 -1.05855 0.11936 C -2.24594 1.9831 1.14621 H -1.54952 2.54702 1.73094 C -2.55694 0.68013 1.36697 H -2.47256 0.18576 2.31215 H -3.18941 2.22893 -2.08553 H -2.20193 0.01599 -1.96761 O 0.02165 1.75519 -1.26536 C -1.07535 2.61992 -1.68466 O -0.90989 3.72034 -2.27227 C -0.66839 0.65864 -0.61008 O -0.14012 -0.12415 0.22163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5034 estimate D2E/DX2 ! ! R2 R(1,4) 1.5585 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(1,6) 1.07 estimate D2E/DX2 ! ! R5 R(2,9) 1.5601 estimate D2E/DX2 ! ! R6 R(2,12) 1.07 estimate D2E/DX2 ! ! R7 R(2,15) 1.5387 estimate D2E/DX2 ! ! R8 R(3,4) 1.5627 estimate D2E/DX2 ! ! R9 R(3,10) 1.5015 estimate D2E/DX2 ! ! R10 R(3,11) 1.07 estimate D2E/DX2 ! ! R11 R(3,13) 1.5422 estimate D2E/DX2 ! ! R12 R(4,7) 1.07 estimate D2E/DX2 ! ! R13 R(4,8) 1.07 estimate D2E/DX2 ! ! R14 R(9,10) 1.5165 estimate D2E/DX2 ! ! R15 R(9,18) 1.07 estimate D2E/DX2 ! ! R16 R(9,22) 1.5274 estimate D2E/DX2 ! ! R17 R(10,17) 1.07 estimate D2E/DX2 ! ! R18 R(10,20) 1.5362 estimate D2E/DX2 ! ! R19 R(13,14) 1.07 estimate D2E/DX2 ! ! R20 R(13,15) 1.3576 estimate D2E/DX2 ! ! R21 R(15,16) 1.07 estimate D2E/DX2 ! ! R22 R(19,20) 1.4584 estimate D2E/DX2 ! ! R23 R(19,22) 1.4519 estimate D2E/DX2 ! ! R24 R(20,21) 1.2584 estimate D2E/DX2 ! ! R25 R(22,23) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 104.6616 estimate D2E/DX2 ! ! A2 A(2,1,5) 106.305 estimate D2E/DX2 ! ! A3 A(2,1,6) 115.3442 estimate D2E/DX2 ! ! A4 A(4,1,5) 112.9765 estimate D2E/DX2 ! ! A5 A(4,1,6) 108.6819 estimate D2E/DX2 ! ! A6 A(5,1,6) 108.938 estimate D2E/DX2 ! ! A7 A(1,2,9) 106.4608 estimate D2E/DX2 ! ! A8 A(1,2,12) 113.0113 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.745 estimate D2E/DX2 ! ! A10 A(9,2,12) 110.1779 estimate D2E/DX2 ! ! A11 A(9,2,15) 105.8984 estimate D2E/DX2 ! ! A12 A(12,2,15) 111.2008 estimate D2E/DX2 ! ! A13 A(4,3,10) 108.0153 estimate D2E/DX2 ! ! A14 A(4,3,11) 110.2764 estimate D2E/DX2 ! ! A15 A(4,3,13) 104.9767 estimate D2E/DX2 ! ! A16 A(10,3,11) 112.445 estimate D2E/DX2 ! ! A17 A(10,3,13) 109.5083 estimate D2E/DX2 ! ! A18 A(11,3,13) 111.303 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.331 estimate D2E/DX2 ! ! A20 A(1,4,7) 107.9428 estimate D2E/DX2 ! ! A21 A(1,4,8) 111.0343 estimate D2E/DX2 ! ! A22 A(3,4,7) 113.8544 estimate D2E/DX2 ! ! A23 A(3,4,8) 105.0921 estimate D2E/DX2 ! ! A24 A(7,4,8) 109.6066 estimate D2E/DX2 ! ! A25 A(2,9,10) 111.0917 estimate D2E/DX2 ! ! A26 A(2,9,18) 111.7108 estimate D2E/DX2 ! ! A27 A(2,9,22) 110.5257 estimate D2E/DX2 ! ! A28 A(10,9,18) 110.5191 estimate D2E/DX2 ! ! A29 A(10,9,22) 102.4015 estimate D2E/DX2 ! ! A30 A(18,9,22) 110.2244 estimate D2E/DX2 ! ! A31 A(3,10,9) 105.1231 estimate D2E/DX2 ! ! A32 A(3,10,17) 106.0381 estimate D2E/DX2 ! ! A33 A(3,10,20) 115.021 estimate D2E/DX2 ! ! A34 A(9,10,17) 116.0096 estimate D2E/DX2 ! ! A35 A(9,10,20) 101.8168 estimate D2E/DX2 ! ! A36 A(17,10,20) 112.8804 estimate D2E/DX2 ! ! A37 A(3,13,14) 124.3864 estimate D2E/DX2 ! ! A38 A(3,13,15) 111.1338 estimate D2E/DX2 ! ! A39 A(14,13,15) 124.4741 estimate D2E/DX2 ! ! A40 A(2,15,13) 110.731 estimate D2E/DX2 ! ! A41 A(2,15,16) 124.5805 estimate D2E/DX2 ! ! A42 A(13,15,16) 124.6806 estimate D2E/DX2 ! ! A43 A(20,19,22) 102.7137 estimate D2E/DX2 ! ! A44 A(10,20,19) 112.7442 estimate D2E/DX2 ! ! A45 A(10,20,21) 123.6254 estimate D2E/DX2 ! ! A46 A(19,20,21) 123.6304 estimate D2E/DX2 ! ! A47 A(9,22,19) 110.6983 estimate D2E/DX2 ! ! A48 A(9,22,23) 124.6496 estimate D2E/DX2 ! ! A49 A(19,22,23) 124.652 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -73.9331 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 164.9851 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 40.2426 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 45.8641 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -75.2177 estimate D2E/DX2 ! ! D6 D(5,1,2,15) 160.0398 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 166.7082 estimate D2E/DX2 ! ! D8 D(6,1,2,12) 45.6264 estimate D2E/DX2 ! ! D9 D(6,1,2,15) -79.116 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 26.9665 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 151.3051 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -88.5346 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -88.2561 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 36.0825 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 156.2428 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 150.7142 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -84.9472 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 35.213 estimate D2E/DX2 ! ! D19 D(1,2,9,10) 46.8088 estimate D2E/DX2 ! ! D20 D(1,2,9,18) -77.1053 estimate D2E/DX2 ! ! D21 D(1,2,9,22) 159.7751 estimate D2E/DX2 ! ! D22 D(12,2,9,10) 169.687 estimate D2E/DX2 ! ! D23 D(12,2,9,18) 45.773 estimate D2E/DX2 ! ! D24 D(12,2,9,22) -77.3467 estimate D2E/DX2 ! ! D25 D(15,2,9,10) -69.9632 estimate D2E/DX2 ! ! D26 D(15,2,9,18) 166.1228 estimate D2E/DX2 ! ! D27 D(15,2,9,22) 43.0032 estimate D2E/DX2 ! ! D28 D(1,2,15,13) -76.2676 estimate D2E/DX2 ! ! D29 D(1,2,15,16) 104.716 estimate D2E/DX2 ! ! D30 D(9,2,15,13) 38.2687 estimate D2E/DX2 ! ! D31 D(9,2,15,16) -140.7478 estimate D2E/DX2 ! ! D32 D(12,2,15,13) 157.9499 estimate D2E/DX2 ! ! D33 D(12,2,15,16) -21.0666 estimate D2E/DX2 ! ! D34 D(10,3,4,1) 44.997 estimate D2E/DX2 ! ! D35 D(10,3,4,7) -75.8061 estimate D2E/DX2 ! ! D36 D(10,3,4,8) 164.2431 estimate D2E/DX2 ! ! D37 D(11,3,4,1) 168.2373 estimate D2E/DX2 ! ! D38 D(11,3,4,7) 47.4342 estimate D2E/DX2 ! ! D39 D(11,3,4,8) -72.5166 estimate D2E/DX2 ! ! D40 D(13,3,4,1) -71.7792 estimate D2E/DX2 ! ! D41 D(13,3,4,7) 167.4177 estimate D2E/DX2 ! ! D42 D(13,3,4,8) 47.4669 estimate D2E/DX2 ! ! D43 D(4,3,10,9) -72.8967 estimate D2E/DX2 ! ! D44 D(4,3,10,17) 50.4935 estimate D2E/DX2 ! ! D45 D(4,3,10,20) 175.9884 estimate D2E/DX2 ! ! D46 D(11,3,10,9) 165.1905 estimate D2E/DX2 ! ! D47 D(11,3,10,17) -71.4193 estimate D2E/DX2 ! ! D48 D(11,3,10,20) 54.0756 estimate D2E/DX2 ! ! D49 D(13,3,10,9) 40.9016 estimate D2E/DX2 ! ! D50 D(13,3,10,17) 164.2918 estimate D2E/DX2 ! ! D51 D(13,3,10,20) -70.2134 estimate D2E/DX2 ! ! D52 D(4,3,13,14) -139.2236 estimate D2E/DX2 ! ! D53 D(4,3,13,15) 39.94 estimate D2E/DX2 ! ! D54 D(10,3,13,14) 105.028 estimate D2E/DX2 ! ! D55 D(10,3,13,15) -75.8084 estimate D2E/DX2 ! ! D56 D(11,3,13,14) -19.9251 estimate D2E/DX2 ! ! D57 D(11,3,13,15) 159.2386 estimate D2E/DX2 ! ! D58 D(2,9,10,3) 25.1819 estimate D2E/DX2 ! ! D59 D(2,9,10,17) -91.5815 estimate D2E/DX2 ! ! D60 D(2,9,10,20) 145.4569 estimate D2E/DX2 ! ! D61 D(18,9,10,3) 149.7717 estimate D2E/DX2 ! ! D62 D(18,9,10,17) 33.0084 estimate D2E/DX2 ! ! D63 D(18,9,10,20) -89.9533 estimate D2E/DX2 ! ! D64 D(22,9,10,3) -92.8262 estimate D2E/DX2 ! ! D65 D(22,9,10,17) 150.4105 estimate D2E/DX2 ! ! D66 D(22,9,10,20) 27.4488 estimate D2E/DX2 ! ! D67 D(2,9,22,19) -150.2374 estimate D2E/DX2 ! ! D68 D(2,9,22,23) 29.6361 estimate D2E/DX2 ! ! D69 D(10,9,22,19) -31.8284 estimate D2E/DX2 ! ! D70 D(10,9,22,23) 148.0451 estimate D2E/DX2 ! ! D71 D(18,9,22,19) 85.7839 estimate D2E/DX2 ! ! D72 D(18,9,22,23) -94.3426 estimate D2E/DX2 ! ! D73 D(3,10,20,19) 95.8881 estimate D2E/DX2 ! ! D74 D(3,10,20,21) -84.034 estimate D2E/DX2 ! ! D75 D(9,10,20,19) -17.1784 estimate D2E/DX2 ! ! D76 D(9,10,20,21) 162.8995 estimate D2E/DX2 ! ! D77 D(17,10,20,19) -142.2479 estimate D2E/DX2 ! ! D78 D(17,10,20,21) 37.83 estimate D2E/DX2 ! ! D79 D(3,13,15,2) 27.1758 estimate D2E/DX2 ! ! D80 D(3,13,15,16) -153.809 estimate D2E/DX2 ! ! D81 D(14,13,15,2) -153.6615 estimate D2E/DX2 ! ! D82 D(14,13,15,16) 25.3538 estimate D2E/DX2 ! ! D83 D(22,19,20,10) -1.7657 estimate D2E/DX2 ! ! D84 D(22,19,20,21) 178.1564 estimate D2E/DX2 ! ! D85 D(20,19,22,9) 20.8089 estimate D2E/DX2 ! ! D86 D(20,19,22,23) -159.0646 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 -4.432581 0.426652 -0.248182 2 6 0 -3.024516 0.003850 0.066345 3 6 0 -3.043462 2.550928 -0.045353 4 6 0 -4.476183 1.944700 0.102026 5 1 0 -4.578295 0.234129 -1.290585 6 1 0 -5.196579 -0.075432 0.307802 7 1 0 -5.208438 2.407067 -0.526399 8 1 0 -4.737890 2.094641 1.128636 9 6 0 -2.124277 0.587401 -1.066305 10 6 0 -2.454551 2.043828 -1.330135 11 1 0 -3.087483 3.619431 -0.009819 12 1 0 -2.908756 -1.058548 0.119359 13 6 0 -2.245941 1.983104 1.146214 14 1 0 -1.549520 2.547016 1.730937 15 6 0 -2.556937 0.680134 1.366972 16 1 0 -2.472555 0.185757 2.312155 17 1 0 -3.189414 2.228926 -2.085526 18 1 0 -2.201932 0.015985 -1.967612 19 8 0 0.021648 1.755194 -1.265360 20 6 0 -1.075354 2.619925 -1.684663 21 8 0 -0.909892 3.720339 -2.272270 22 6 0 -0.668390 0.658643 -0.610081 23 8 0 -0.140119 -0.124145 0.221630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503442 0.000000 3 C 2.546240 2.549596 0.000000 4 C 1.558530 2.423945 1.562665 0.000000 5 H 1.070000 2.075697 3.045303 2.208132 0.000000 6 H 1.070000 2.186881 3.414439 2.154587 1.741535 7 H 2.145088 3.300957 2.222437 1.070000 2.388037 8 H 2.184269 2.904397 2.111287 1.070000 3.056077 9 C 2.454268 1.560083 2.396389 2.956133 2.489439 10 C 2.774614 2.537031 1.501543 2.479498 2.790495 11 H 3.472743 3.616931 1.070000 2.178468 3.914480 12 H 2.159386 1.070000 3.615742 3.387717 2.538959 13 C 3.024612 2.385317 1.542172 2.462880 3.799575 14 H 4.089608 3.378486 2.321008 3.403158 4.863385 15 C 2.488176 1.538707 2.394000 2.623494 3.368592 16 H 3.233428 2.319786 3.387891 3.463101 4.173273 17 H 2.858232 3.099791 2.070578 2.553810 2.557370 18 H 2.846204 2.194031 3.290773 3.629815 2.480534 19 O 4.758133 3.757627 3.393598 4.704906 4.844972 20 C 4.259683 3.702581 2.562333 3.900491 4.256515 21 O 5.230166 4.873709 3.298303 4.637737 5.155050 22 C 3.788658 2.537250 3.088790 4.081707 3.991323 23 O 4.353083 2.891407 3.956854 4.805816 4.702399 6 7 8 9 10 6 H 0.000000 7 H 2.618937 0.000000 8 H 2.365033 1.748761 0.000000 9 C 3.430242 3.621427 3.731020 0.000000 10 C 3.833121 2.891683 3.355857 1.516531 0.000000 11 H 4.266284 2.497025 2.518910 3.352184 2.150898 12 H 2.497231 4.209041 3.782456 2.174938 3.454283 13 C 3.694153 3.428377 2.494505 2.618784 2.485862 14 H 4.712067 4.301492 3.276142 3.463379 3.231476 15 C 2.942861 3.687494 2.610400 2.473182 3.023992 16 H 3.392043 4.525114 3.190031 3.420030 4.088891 17 H 3.881598 2.557161 3.570245 2.206339 1.070000 18 H 3.762151 4.102858 4.509838 1.070000 2.140640 19 O 5.749428 5.322106 5.338505 2.451195 2.493806 20 C 5.312190 4.297589 4.648090 2.369338 1.536152 21 O 6.280154 4.821851 5.372394 3.569927 2.466633 22 C 4.678234 4.865802 4.652533 1.527358 2.372253 23 O 5.057429 5.714406 5.185091 2.470214 3.530535 11 12 13 14 15 11 H 0.000000 12 H 4.683174 0.000000 13 C 2.173056 3.278017 0.000000 14 H 2.558444 4.176697 1.070000 0.000000 15 C 3.288844 2.168716 1.357638 2.152349 0.000000 16 H 4.190443 2.558694 2.154351 2.601029 1.070000 17 H 2.500490 3.968347 3.375605 4.166032 3.836473 18 H 4.195470 2.451463 3.683395 4.528909 3.418562 19 O 3.836464 4.292070 3.318070 3.474672 3.838492 20 C 2.802281 4.488544 3.128846 3.449126 3.907729 21 O 3.141777 5.705533 4.060670 4.220364 5.019928 22 C 3.870218 2.915489 2.706924 3.134120 2.734193 23 O 4.770208 2.923853 3.119269 3.376317 2.792791 16 17 18 19 20 16 H 0.000000 17 H 4.901839 0.000000 18 H 4.291673 2.426135 0.000000 19 O 4.634953 3.347837 2.909006 0.000000 20 C 4.883840 2.186966 2.851270 1.458419 0.000000 21 O 5.996010 2.730458 3.935025 2.396545 1.258400 22 C 3.466713 3.316367 2.146544 1.451883 2.273097 23 O 3.147474 4.489778 3.010563 2.401920 3.469659 21 22 23 21 O 0.000000 22 C 3.492159 0.000000 23 O 4.646735 1.258400 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 2.319114 -0.376541 -0.932050 2 6 0 1.456951 0.809139 -0.598615 3 6 0 0.552074 -1.179004 0.716272 4 6 0 1.999208 -1.421773 0.178880 5 1 0 2.021367 -0.699588 -1.907697 6 1 0 3.372807 -0.190464 -0.934379 7 1 0 2.149648 -2.397598 -0.233472 8 1 0 2.637487 -1.288143 1.027198 9 6 0 -0.002977 0.416350 -0.983565 10 6 0 -0.351624 -0.964941 -0.463618 11 1 0 0.240135 -2.001145 1.325926 12 1 0 1.749113 1.697959 -1.117787 13 6 0 0.644931 0.123432 1.536840 14 1 0 0.153570 0.283736 2.473732 15 6 0 1.445941 1.032142 0.923807 16 1 0 1.983117 1.808245 1.427797 17 1 0 -0.163274 -1.779159 -1.131804 18 1 0 -0.161860 0.470447 -2.040319 19 8 0 -2.249046 0.590661 -0.017568 20 6 0 -1.840599 -0.805562 -0.121107 21 8 0 -2.623310 -1.775430 0.052937 22 6 0 -1.007151 1.305144 -0.252467 23 8 0 -0.787309 2.492943 0.100197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3319387 0.9057438 0.6808510 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.382489396188 -0.711558853708 -1.761318311328 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.753238207135 1.529050604472 -1.131217928258 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.043268919428 -2.227994474759 1.353557695879 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.777954979254 -2.686762295982 0.338035103769 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 3.819829974454 -1.322030289165 -3.605024115320 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 6.373681504598 -0.359924449934 -1.765721270926 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 4.062245068233 -4.530803473225 -0.441197459083 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.984127949114 -2.434236656457 1.941122668649 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -0.005625358206 0.786788397173 -1.858668202303 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -0.664473420436 -1.823474811742 -0.876110174188 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 0.453789307219 -3.781616095921 2.505636602831 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.305344535177 3.208677922206 -2.112310610793 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 1.218743387633 0.233252310668 2.904207256059 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 0.290205065063 0.536182892272 4.674676635582 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 36 - 39 2.732432968575 1.950465275596 1.745741746570 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.747547964946 3.417087621100 2.698145340261 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.308543314147 -3.362123890847 -2.138799728395 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.305871238538 0.889015630626 -3.855644440486 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -4.250080346674 1.116187630498 -0.033199485056 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 -3.478228605298 -1.522291438392 -0.228858575051 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 -4.957337421409 -3.355075707681 0.100036752574 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C22 Shell 22 SP 6 bf 55 - 58 -1.903239340000 2.466364128654 -0.477092734489 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -1.487797684636 4.710980294366 0.189345372196 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.1270640099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.811701310640E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9983 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59707 -1.45274 -1.41844 -1.35902 -1.22557 Alpha occ. eigenvalues -- -1.20181 -1.18098 -0.96661 -0.90413 -0.86104 Alpha occ. eigenvalues -- -0.83369 -0.80726 -0.69960 -0.68442 -0.67057 Alpha occ. eigenvalues -- -0.64447 -0.62077 -0.61049 -0.58966 -0.56105 Alpha occ. eigenvalues -- -0.54609 -0.54502 -0.53826 -0.51891 -0.50554 Alpha occ. eigenvalues -- -0.50121 -0.48743 -0.46418 -0.46124 -0.44257 Alpha occ. eigenvalues -- -0.43767 -0.42637 -0.42088 -0.36983 Alpha virt. eigenvalues -- 0.00056 0.01399 0.01812 0.04120 0.06614 Alpha virt. eigenvalues -- 0.08890 0.09617 0.10221 0.11633 0.11805 Alpha virt. eigenvalues -- 0.12089 0.12346 0.12945 0.13341 0.14271 Alpha virt. eigenvalues -- 0.14756 0.15329 0.15337 0.16019 0.16455 Alpha virt. eigenvalues -- 0.16669 0.16866 0.17041 0.17347 0.18306 Alpha virt. eigenvalues -- 0.19471 0.20799 0.21338 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.59707 -1.45274 -1.41844 -1.35902 -1.22557 1 1 C 1S 0.22321 -0.21625 -0.04342 -0.01149 -0.34246 2 1PX -0.06446 0.03958 0.00586 0.00029 0.00136 3 1PY 0.01562 -0.00923 0.01102 -0.00471 -0.03126 4 1PZ 0.04522 -0.04295 -0.01135 -0.00244 -0.04373 5 2 C 1S 0.30280 -0.21129 0.01468 -0.03052 -0.24615 6 1PX -0.04800 -0.01938 -0.02611 0.00101 -0.11830 7 1PY -0.06409 0.05074 0.02377 -0.00882 0.02821 8 1PZ 0.03302 -0.02881 -0.00167 -0.00725 -0.03809 9 3 C 1S 0.31060 -0.16702 -0.10536 0.00950 0.18448 10 1PX 0.00198 -0.06110 0.00730 -0.00567 -0.13213 11 1PY 0.06582 -0.03084 0.00285 0.00347 -0.00763 12 1PZ -0.05893 0.01010 0.01853 -0.00754 -0.07145 13 4 C 1S 0.22183 -0.20758 -0.07429 -0.00317 -0.17126 14 1PX -0.05454 0.02544 0.01769 -0.00307 -0.07277 15 1PY 0.05564 -0.04770 -0.00709 -0.00239 -0.06160 16 1PZ -0.01100 0.01126 0.00050 0.00020 0.04365 17 5 H 1S 0.08081 -0.07178 -0.01507 -0.00241 -0.10658 18 6 H 1S 0.06303 -0.06881 -0.01359 -0.00481 -0.13722 19 7 H 1S 0.06592 -0.06338 -0.02594 -0.00062 -0.05369 20 8 H 1S 0.07601 -0.07623 -0.02523 -0.00253 -0.07873 21 9 C 1S 0.35581 -0.01122 0.06479 0.03427 0.25821 22 1PX 0.00739 -0.10769 -0.02560 -0.03196 -0.11149 23 1PY -0.03363 0.01546 0.07466 -0.03870 -0.10402 24 1PZ 0.07836 0.00182 0.01728 0.00211 0.02756 25 10 C 1S 0.34817 0.02395 -0.12175 0.04157 0.47024 26 1PX 0.02936 -0.11664 0.02777 0.00572 -0.01449 27 1PY 0.07393 0.01523 0.03424 0.04061 0.04131 28 1PZ 0.03547 -0.01077 -0.02512 -0.00494 0.01475 29 11 H 1S 0.08751 -0.04356 -0.04026 -0.00042 0.07299 30 12 H 1S 0.08547 -0.06001 0.01327 -0.01486 -0.09237 31 13 C 1S 0.23904 -0.16083 -0.02909 -0.01339 -0.05794 32 1PX 0.02011 -0.04164 -0.00441 -0.00665 -0.07230 33 1PY -0.01163 0.00390 0.02598 -0.01082 -0.07061 34 1PZ -0.09060 0.04758 0.00683 0.00192 -0.00001 35 14 H 1S 0.05927 -0.03707 -0.00602 -0.00421 -0.01360 36 15 C 1S 0.23217 -0.18130 0.00433 -0.03456 -0.22607 37 1PX -0.04403 0.01211 -0.01013 0.00651 -0.02199 38 1PY -0.06757 0.05268 0.01649 -0.00184 0.02312 39 1PZ -0.04760 0.02751 -0.00823 0.00620 0.03638 40 16 H 1S 0.05500 -0.04763 0.00359 -0.01208 -0.07958 41 17 H 1S 0.10843 -0.00223 -0.05141 0.00263 0.15940 42 18 H 1S 0.10688 0.00234 0.02167 0.01201 0.09107 43 19 O 1S 0.23147 0.53763 0.09394 0.51393 -0.35694 44 1PX 0.08233 0.10814 0.05128 0.09208 0.01511 45 1PY -0.02934 -0.05937 0.07698 -0.03505 -0.00086 46 1PZ -0.01683 -0.02437 -0.00505 -0.02693 -0.00948 47 20 C 1S 0.22946 0.36842 -0.27800 -0.06685 0.06925 48 1PX 0.05200 -0.08917 0.08945 0.10068 0.20748 49 1PY 0.03675 0.03039 0.16348 0.27043 -0.03144 50 1PZ -0.00596 0.01475 -0.02123 -0.02330 -0.04769 51 21 O 1S 0.09480 0.35410 -0.49603 -0.50739 -0.18079 52 1PX 0.03528 0.07236 -0.10212 -0.08654 0.02107 53 1PY 0.03570 0.10717 -0.11454 -0.08320 -0.03553 54 1PZ -0.00678 -0.01734 0.02244 0.01920 -0.00483 55 22 C 1S 0.26892 0.24942 0.36340 -0.06446 0.04316 56 1PX 0.02723 -0.10271 0.02184 -0.13529 0.10088 57 1PY -0.05323 -0.02434 0.18407 -0.25520 -0.04810 58 1PZ -0.00123 0.02652 0.05265 -0.03582 -0.05363 59 23 O 1S 0.13381 0.17198 0.58205 -0.50076 -0.02966 60 1PX -0.00069 -0.02818 -0.03174 0.00608 0.01643 61 1PY -0.06624 -0.06289 -0.17422 0.11343 -0.00225 62 1PZ -0.01687 -0.01518 -0.05311 0.04029 -0.00867 6 7 8 9 10 O O O O O Eigenvalues -- -1.20181 -1.18098 -0.96661 -0.90413 -0.86104 1 1 C 1S -0.18782 -0.34353 -0.16993 -0.16159 0.37428 2 1PX 0.04228 -0.00173 -0.00609 -0.11332 0.06372 3 1PY -0.10617 0.09620 -0.10494 0.16841 0.03950 4 1PZ 0.05148 -0.02522 0.04880 -0.03890 -0.15028 5 2 C 1S -0.36956 0.11271 -0.13551 0.32655 -0.14907 6 1PX 0.04255 -0.08041 -0.15099 -0.03860 0.10247 7 1PY 0.01597 0.10179 0.01591 0.03649 -0.14947 8 1PZ 0.09314 0.12706 -0.02484 -0.07941 -0.12647 9 3 C 1S 0.41372 -0.10314 0.07157 0.36848 0.05033 10 1PX 0.04345 -0.05717 0.15344 -0.06807 -0.15236 11 1PY 0.01200 0.12189 -0.01238 -0.04220 0.12058 12 1PZ 0.05663 0.10578 0.06265 0.00195 0.08705 13 4 C 1S 0.23066 -0.40320 0.26605 -0.22178 -0.32368 14 1PX -0.08034 -0.00708 -0.01187 -0.18473 0.00920 15 1PY -0.02622 -0.00344 -0.05435 -0.00014 0.11357 16 1PZ 0.08710 0.07188 0.07017 0.07849 -0.11299 17 5 H 1S -0.09218 -0.14111 -0.07441 -0.06052 0.21918 18 6 H 1S -0.06387 -0.12927 -0.08205 -0.11325 0.19715 19 7 H 1S 0.08255 -0.17283 0.11930 -0.12485 -0.17094 20 8 H 1S 0.10437 -0.12793 0.12978 -0.12468 -0.17475 21 9 C 1S -0.40379 0.07367 0.30279 -0.01175 -0.06286 22 1PX -0.04949 0.00775 -0.09227 0.22904 -0.06437 23 1PY -0.04100 0.06613 0.15695 0.02427 -0.04405 24 1PZ 0.02441 0.04542 -0.00338 -0.00818 0.00603 25 10 C 1S -0.00318 -0.11317 -0.28840 -0.03711 0.03490 26 1PX 0.03761 -0.03409 0.12300 0.22210 0.02856 27 1PY -0.10872 0.05892 0.10323 -0.07960 0.00726 28 1PZ 0.13043 0.00499 -0.03403 0.11741 0.04245 29 11 H 1S 0.16761 -0.04793 0.02979 0.18059 0.02175 30 12 H 1S -0.15390 0.04490 -0.06361 0.16579 -0.08349 31 13 C 1S 0.34460 0.40572 0.03298 -0.12193 0.29209 32 1PX 0.02023 0.06355 -0.00829 -0.07605 -0.09439 33 1PY -0.06809 0.13366 -0.05227 -0.18862 -0.05876 34 1PZ -0.02423 -0.04275 0.00135 -0.05828 0.06772 35 14 H 1S 0.11981 0.13995 0.01241 -0.07332 0.17700 36 15 C 1S 0.07707 0.47051 -0.12797 -0.18705 -0.19634 37 1PX -0.04715 -0.09114 -0.04014 0.02889 -0.07601 38 1PY -0.07501 -0.05041 -0.02555 0.01103 -0.08962 39 1PZ 0.13262 0.04610 0.03023 -0.17784 0.12504 40 16 H 1S 0.02318 0.16030 -0.06601 -0.10941 -0.11033 41 17 H 1S 0.00355 -0.07703 -0.13282 -0.00656 -0.00104 42 18 H 1S -0.16783 0.00827 0.13518 -0.01672 -0.02294 43 19 O 1S 0.13891 -0.03561 -0.03312 0.21774 -0.02182 44 1PX -0.00829 0.00447 0.08329 -0.11439 0.10866 45 1PY 0.00425 -0.00463 0.18662 0.08609 0.23117 46 1PZ 0.01850 0.00113 -0.03493 0.04708 -0.00482 47 20 C 1S -0.00129 -0.01466 -0.31157 -0.24420 -0.16943 48 1PX -0.00364 -0.02451 -0.11298 -0.09903 0.07483 49 1PY 0.01747 -0.00264 -0.04536 -0.02389 -0.08340 50 1PZ 0.03046 0.00894 0.01770 0.06769 0.00653 51 21 O 1S -0.04012 0.04254 0.25875 0.14026 0.12467 52 1PX -0.00153 -0.00344 -0.08368 -0.06709 -0.02237 53 1PY -0.00182 0.00485 -0.06663 -0.05405 -0.09596 54 1PZ 0.00848 0.00163 0.01638 0.03380 0.01497 55 22 C 1S -0.06980 0.02540 0.34250 -0.14249 0.17007 56 1PX -0.09345 0.05138 0.03252 -0.04520 -0.12603 57 1PY 0.09035 -0.05952 -0.11501 0.07052 -0.02340 58 1PZ 0.08994 -0.01111 -0.09916 0.03883 0.03930 59 23 O 1S 0.15757 -0.12815 -0.26047 0.05861 -0.10118 60 1PX -0.02879 0.02545 -0.00210 -0.00706 -0.07253 61 1PY -0.00714 0.00168 -0.10032 0.04077 -0.07062 62 1PZ 0.01458 0.00665 -0.05216 0.01228 -0.00068 11 12 13 14 15 O O O O O Eigenvalues -- -0.83369 -0.80726 -0.69960 -0.68442 -0.67057 1 1 C 1S -0.05701 0.01959 0.09665 0.11708 0.03230 2 1PX 0.00860 0.04528 0.01910 0.12402 0.13573 3 1PY 0.00286 0.10046 -0.07293 -0.06159 0.09348 4 1PZ 0.05580 0.02006 0.05098 -0.19403 -0.00358 5 2 C 1S 0.03587 0.17395 -0.14097 -0.17220 -0.01148 6 1PX 0.09353 0.10359 -0.03525 0.02578 0.17038 7 1PY 0.06854 0.10734 -0.13492 0.10300 0.09847 8 1PZ 0.15993 0.01945 0.21515 -0.04113 0.01976 9 3 C 1S -0.05564 0.16666 0.06946 0.17849 0.11389 10 1PX -0.04388 -0.04220 -0.04540 -0.09657 -0.00593 11 1PY -0.09402 -0.05482 0.12496 -0.25970 -0.08101 12 1PZ -0.18484 0.12785 -0.16616 -0.00318 0.17253 13 4 C 1S 0.02488 -0.02644 -0.08129 -0.11415 -0.03638 14 1PX -0.00905 -0.01084 -0.05796 -0.09243 0.02719 15 1PY -0.02236 0.00300 0.13748 -0.08725 0.00455 16 1PZ -0.02677 0.06696 -0.09806 -0.06578 0.11536 17 5 H 1S -0.05615 -0.04061 0.01525 0.17099 -0.02722 18 6 H 1S -0.01909 0.04465 0.04731 0.13000 0.11670 19 7 H 1S 0.02918 -0.03006 -0.10419 0.01001 -0.04783 20 8 H 1S -0.00604 0.01459 -0.10385 -0.12641 0.05913 21 9 C 1S -0.20895 -0.20748 -0.03052 0.05544 0.03445 22 1PX -0.04651 -0.07011 -0.07115 -0.11028 -0.21074 23 1PY -0.06582 0.23963 -0.05743 0.15400 -0.01918 24 1PZ 0.08093 0.14222 0.29177 -0.15794 -0.08721 25 10 C 1S 0.24499 -0.17194 0.00405 -0.02729 -0.05805 26 1PX 0.02954 -0.19773 0.18558 0.10901 -0.13153 27 1PY -0.14718 -0.04586 0.17898 -0.18224 0.12100 28 1PZ -0.01584 0.22929 0.16000 0.01612 0.02415 29 11 H 1S -0.03701 0.14668 -0.08594 0.23000 0.16034 30 12 H 1S 0.01851 0.13759 -0.21101 -0.00316 0.07544 31 13 C 1S -0.25220 -0.08060 -0.17324 -0.12081 -0.07147 32 1PX 0.08245 -0.06729 0.04202 0.04063 0.01761 33 1PY 0.12287 -0.13119 0.00402 0.07362 -0.11214 34 1PZ -0.06382 -0.02992 -0.23244 0.06439 0.01989 35 14 H 1S -0.15278 -0.04127 -0.22139 -0.03124 -0.03932 36 15 C 1S 0.27629 -0.07574 0.08570 0.20882 0.08086 37 1PX 0.09444 0.04510 -0.01287 0.11178 0.15900 38 1PY 0.10190 0.03203 -0.02684 0.22035 0.10275 39 1PZ -0.06006 -0.14922 -0.08857 0.16246 -0.00671 40 16 H 1S 0.17272 -0.04596 0.00119 0.28562 0.13808 41 17 H 1S 0.17580 -0.15802 -0.13321 0.08977 -0.11669 42 18 H 1S -0.13328 -0.15945 -0.20180 0.15033 0.09111 43 19 O 1S 0.02129 -0.23692 -0.06456 0.06583 -0.09986 44 1PX 0.14143 0.21579 0.03684 -0.20639 0.22902 45 1PY 0.39317 -0.06048 -0.27265 -0.13388 -0.03479 46 1PZ -0.01166 -0.01367 0.08167 -0.03895 -0.17841 47 20 C 1S -0.21245 0.29302 -0.07546 -0.04078 -0.05273 48 1PX 0.17665 0.06851 -0.08178 -0.16128 0.16191 49 1PY -0.17802 -0.01111 0.26117 0.03447 0.15971 50 1PZ -0.04346 0.04500 0.11182 0.01782 -0.08807 51 21 O 1S 0.13840 -0.19349 0.14496 -0.03200 0.18390 52 1PX 0.00934 0.13583 -0.23156 -0.04287 -0.16223 53 1PY -0.16137 0.12433 -0.04164 0.08316 -0.22823 54 1PZ -0.00534 0.00028 0.10967 0.00162 0.00444 55 22 C 1S 0.19719 0.32256 0.04821 0.06791 -0.09222 56 1PX -0.21964 0.03337 0.19846 0.18265 -0.11609 57 1PY 0.00376 -0.02977 -0.07695 0.12150 -0.27651 58 1PZ 0.08450 0.01172 0.05470 -0.15880 -0.14806 59 23 O 1S -0.14440 -0.22675 -0.01007 -0.11255 0.26407 60 1PX -0.10233 -0.01429 0.11445 0.09146 0.02461 61 1PY -0.10475 -0.20035 -0.05523 -0.13270 0.39737 62 1PZ 0.00573 -0.05362 0.03694 -0.16603 0.06990 16 17 18 19 20 O O O O O Eigenvalues -- -0.64447 -0.62077 -0.61049 -0.58966 -0.56105 1 1 C 1S 0.05272 0.01453 -0.04009 -0.00319 -0.01696 2 1PX -0.06534 -0.06322 -0.25210 0.13378 0.23529 3 1PY 0.05065 -0.13329 0.07513 0.15352 0.05399 4 1PZ 0.06874 -0.14742 -0.08681 0.11343 0.16327 5 2 C 1S -0.10620 -0.05912 0.05119 -0.04874 0.01563 6 1PX 0.03791 -0.17073 0.07996 0.12866 0.11609 7 1PY -0.21662 -0.02211 -0.09423 -0.03919 0.14824 8 1PZ 0.12337 -0.05685 -0.13897 -0.00986 0.06979 9 3 C 1S 0.12019 0.04224 0.01133 0.01122 -0.01283 10 1PX 0.16132 -0.07917 0.16079 0.03925 -0.09593 11 1PY 0.07290 -0.08747 -0.09484 0.02378 0.06966 12 1PZ 0.02883 -0.05460 -0.06741 0.14564 -0.08379 13 4 C 1S -0.09018 0.00399 0.00351 -0.01454 -0.00060 14 1PX -0.14508 -0.04595 -0.20912 0.11365 0.11202 15 1PY 0.22594 -0.11909 -0.04628 0.13621 0.02970 16 1PZ 0.07437 -0.12487 0.00167 0.24013 0.00762 17 5 H 1S -0.01540 0.14536 0.07574 -0.13279 -0.18576 18 6 H 1S -0.01421 -0.05267 -0.18955 0.11816 0.17880 19 7 H 1S -0.22208 0.10712 0.01289 -0.15835 -0.01287 20 8 H 1S -0.04232 -0.09935 -0.09009 0.19931 0.05719 21 9 C 1S 0.07486 0.12116 -0.07340 0.09419 0.02104 22 1PX -0.05927 0.11803 0.07306 -0.03156 -0.12726 23 1PY -0.06082 0.01482 -0.14004 -0.19269 -0.11952 24 1PZ -0.13635 -0.00321 -0.12228 -0.20810 0.13055 25 10 C 1S -0.11377 -0.12383 -0.02167 0.03571 0.08249 26 1PX 0.03161 0.06238 0.11880 -0.05023 0.30864 27 1PY 0.05729 0.08494 -0.03605 0.13766 0.03944 28 1PZ -0.05942 0.18301 -0.16814 -0.08684 -0.08179 29 11 H 1S -0.00187 0.06550 -0.00477 0.04738 -0.06288 30 12 H 1S -0.20739 -0.05690 0.03137 -0.02005 0.10133 31 13 C 1S -0.10828 -0.07617 0.01732 -0.04828 0.03951 32 1PX 0.19911 -0.02009 0.05440 0.04597 -0.19141 33 1PY -0.09787 0.09405 0.06364 -0.12168 -0.05975 34 1PZ -0.22296 -0.00542 0.09957 0.01558 0.17196 35 14 H 1S -0.25253 -0.02753 0.05972 -0.03939 0.19331 36 15 C 1S 0.09080 0.08469 0.00422 0.02852 -0.05022 37 1PX 0.07162 -0.01465 0.03641 0.16302 0.08935 38 1PY -0.13018 0.12447 0.00937 0.04755 0.14439 39 1PZ -0.01399 0.09856 0.12601 0.04082 -0.09022 40 16 H 1S 0.00233 0.13353 0.05654 0.11101 0.05345 41 17 H 1S -0.06406 -0.17322 0.10267 -0.03562 0.09257 42 18 H 1S 0.13445 0.05321 0.03963 0.19447 -0.08274 43 19 O 1S -0.00918 -0.04103 -0.22834 0.02136 -0.04076 44 1PX -0.03380 0.22310 0.36476 -0.04265 0.02697 45 1PY 0.16359 0.16121 -0.22571 -0.03699 0.07286 46 1PZ -0.20037 0.29718 -0.07804 0.43248 -0.04634 47 20 C 1S 0.08546 0.05131 0.06448 0.00103 -0.08749 48 1PX -0.16337 -0.00577 -0.16450 0.07368 -0.37364 49 1PY -0.20242 -0.16075 0.27621 0.03754 -0.07174 50 1PZ -0.10081 0.28367 -0.04095 0.22076 0.03627 51 21 O 1S -0.19472 -0.12351 0.04127 0.02601 -0.12030 52 1PX 0.19876 0.23149 -0.26980 -0.00505 -0.08728 53 1PY 0.25374 0.16114 0.12492 -0.02978 0.44569 54 1PZ -0.14542 0.18335 -0.01223 0.22012 -0.03273 55 22 C 1S 0.01176 -0.05034 0.08485 -0.04101 0.05882 56 1PX -0.17059 -0.11719 -0.22424 0.00514 -0.03732 57 1PY 0.02436 -0.22279 0.04225 0.18640 -0.13845 58 1PZ -0.14522 0.17915 0.13170 0.22786 0.00385 59 23 O 1S 0.03097 0.13206 -0.05756 -0.11482 0.04943 60 1PX -0.14238 -0.02879 -0.25412 -0.12072 -0.00846 61 1PY 0.09653 0.20000 -0.11342 -0.26334 0.09954 62 1PZ -0.08290 0.26319 0.07877 0.08439 0.09367 21 22 23 24 25 O O O O O Eigenvalues -- -0.54609 -0.54502 -0.53826 -0.51891 -0.50554 1 1 C 1S -0.01185 -0.01904 -0.04376 0.04467 0.01217 2 1PX -0.06802 -0.08756 0.33165 -0.02505 0.11832 3 1PY 0.00479 -0.10948 -0.11518 -0.17475 0.20807 4 1PZ 0.20476 0.00936 -0.18687 0.30165 0.09021 5 2 C 1S 0.02296 0.01054 -0.01951 0.02614 0.01846 6 1PX 0.09099 -0.05497 -0.13399 -0.14682 -0.19365 7 1PY -0.01778 -0.00940 0.26769 -0.14957 -0.26196 8 1PZ -0.02708 0.00528 0.05177 0.33920 -0.16501 9 3 C 1S -0.04007 0.02081 0.01327 -0.01491 -0.02302 10 1PX -0.09176 -0.17056 -0.13781 -0.19153 -0.19535 11 1PY 0.08190 0.13045 0.11490 -0.17055 -0.26645 12 1PZ -0.21113 0.01293 0.03947 0.19544 -0.09583 13 4 C 1S 0.03882 0.03774 -0.03752 -0.02785 -0.02565 14 1PX 0.01821 0.10107 0.16500 0.12412 0.20350 15 1PY 0.10959 -0.06833 -0.21207 0.10376 0.03759 16 1PZ -0.11078 -0.14424 -0.00535 -0.29421 0.25010 17 5 H 1S -0.14108 0.02363 0.07923 -0.14510 -0.15191 18 6 H 1S -0.06032 -0.09195 0.21922 -0.02182 0.14273 19 7 H 1S -0.02432 0.11874 0.15870 0.01303 -0.10775 20 8 H 1S -0.02824 -0.02938 0.03340 -0.13586 0.25604 21 9 C 1S -0.04345 0.04490 0.00638 0.05215 0.07143 22 1PX -0.04986 0.10071 0.07815 0.09545 0.27149 23 1PY 0.14075 -0.21337 -0.01377 0.10335 0.07862 24 1PZ -0.16797 0.04455 -0.15879 -0.16013 0.13448 25 10 C 1S 0.03351 0.00379 0.02578 -0.06885 0.02143 26 1PX 0.06583 -0.01643 0.03414 -0.07160 0.05410 27 1PY -0.15127 0.36852 -0.03238 -0.19699 -0.04886 28 1PZ 0.19292 0.22470 0.03113 -0.07913 0.19307 29 11 H 1S -0.14275 -0.02107 -0.01533 0.23663 0.15869 30 12 H 1S 0.03381 -0.01364 0.11319 -0.25396 -0.15382 31 13 C 1S 0.04367 -0.02550 0.02685 -0.01095 -0.07329 32 1PX 0.00697 -0.16827 0.08331 -0.15362 0.09278 33 1PY 0.06119 -0.12389 0.00973 -0.03788 0.29387 34 1PZ 0.05433 0.09461 -0.32984 0.09894 0.07841 35 14 H 1S 0.06390 0.09113 -0.23595 0.11611 0.00294 36 15 C 1S -0.02500 0.03379 0.03775 0.04533 -0.00843 37 1PX 0.01152 0.16052 -0.20637 0.00271 -0.11261 38 1PY -0.06491 0.23946 -0.18404 0.00291 -0.06062 39 1PZ 0.03469 -0.00500 -0.11920 -0.28282 0.23901 40 16 H 1S -0.03786 0.21228 -0.20187 -0.07086 -0.00039 41 17 H 1S 0.01655 -0.32821 0.02465 0.11518 -0.06546 42 18 H 1S 0.11692 -0.03079 0.12901 0.15520 -0.10339 43 19 O 1S -0.03346 0.00834 -0.05629 -0.02675 -0.01729 44 1PX 0.06696 -0.16403 0.06627 0.08162 0.00982 45 1PY -0.05088 0.03407 -0.03624 -0.06099 -0.01575 46 1PZ -0.01653 -0.23553 -0.05675 0.02901 -0.20424 47 20 C 1S 0.01183 0.05001 0.01513 0.00830 0.01083 48 1PX 0.06576 0.05441 -0.05584 -0.00200 -0.01244 49 1PY 0.06014 0.01793 0.08337 0.05675 0.02886 50 1PZ 0.34001 -0.09513 0.00930 -0.05400 -0.04168 51 21 O 1S 0.01650 0.01654 0.00895 0.01864 0.00554 52 1PX 0.01970 -0.03009 -0.14566 -0.06513 -0.05452 53 1PY 0.00767 -0.03111 0.09063 -0.04314 0.01178 54 1PZ 0.44772 -0.08000 0.03069 -0.06846 -0.04100 55 22 C 1S 0.02202 -0.07088 -0.04892 -0.02272 -0.00356 56 1PX -0.11559 -0.14467 -0.18209 -0.04428 -0.04335 57 1PY 0.06807 0.25066 0.11469 0.00814 0.00812 58 1PZ -0.32426 -0.04767 0.02374 0.07596 -0.00091 59 23 O 1S 0.01532 -0.07621 -0.02668 -0.00290 0.00152 60 1PX -0.12465 -0.29233 -0.29189 -0.09650 -0.10848 61 1PY 0.18112 -0.10674 -0.01274 -0.02234 0.01532 62 1PZ -0.38958 -0.14726 0.00012 0.12029 0.03515 26 27 28 29 30 O O O O O Eigenvalues -- -0.50121 -0.48743 -0.46418 -0.46124 -0.44257 1 1 C 1S 0.00325 0.00041 0.00481 0.00003 0.03438 2 1PX 0.08259 0.07426 0.31185 0.03444 -0.09419 3 1PY -0.18395 0.25131 -0.08801 0.01639 -0.30042 4 1PZ 0.17351 0.20358 -0.00373 0.01404 0.15820 5 2 C 1S -0.05987 0.01912 -0.00592 0.00877 0.00104 6 1PX -0.08774 0.30698 -0.21610 -0.04781 -0.00422 7 1PY 0.19523 -0.05382 0.15157 -0.02670 0.24708 8 1PZ -0.19233 -0.01777 0.10123 -0.02608 -0.14435 9 3 C 1S 0.07478 0.03073 0.03068 0.00715 -0.00291 10 1PX 0.00658 -0.01785 0.36166 -0.01695 0.00621 11 1PY 0.22206 -0.15732 -0.15631 -0.01417 -0.23280 12 1PZ -0.24279 -0.18390 -0.09783 -0.01685 0.13382 13 4 C 1S 0.05218 0.01391 0.00858 -0.00566 0.03769 14 1PX -0.03919 -0.19399 -0.35702 0.00097 0.01193 15 1PY 0.32111 -0.21711 0.09601 -0.02342 0.31232 16 1PZ -0.07343 -0.20380 0.02243 -0.01139 -0.16722 17 5 H 1S -0.10099 -0.25808 -0.05071 -0.02986 -0.00497 18 6 H 1S 0.04256 0.10054 0.27104 0.03510 -0.12200 19 7 H 1S -0.20558 0.22411 -0.12922 0.01975 -0.19354 20 8 H 1S -0.00801 -0.25932 -0.16616 -0.01263 -0.05372 21 9 C 1S -0.01136 0.01667 0.06755 0.01364 0.00153 22 1PX 0.09886 -0.21922 0.10968 0.04104 -0.08997 23 1PY 0.20421 -0.09620 -0.04672 0.02883 -0.08758 24 1PZ -0.21495 -0.14379 0.15800 0.07444 0.11041 25 10 C 1S -0.02623 -0.03640 -0.04524 0.00788 0.04749 26 1PX 0.03994 0.01164 0.00735 -0.00459 -0.16883 27 1PY -0.15568 0.16578 0.09185 0.02013 0.16171 28 1PZ 0.23323 0.15518 -0.15035 0.03043 -0.07137 29 11 H 1S -0.22412 0.03578 -0.01328 0.00658 0.23751 30 12 H 1S 0.16333 0.05302 0.01100 -0.01390 0.26319 31 13 C 1S 0.00363 0.01334 -0.01455 -0.00176 -0.02164 32 1PX -0.03229 0.05833 -0.03381 0.02881 0.14414 33 1PY -0.02165 0.24024 0.07906 0.00741 0.16788 34 1PZ -0.04948 -0.00393 0.17997 0.02187 -0.01356 35 14 H 1S -0.02409 0.00940 0.15543 0.00372 -0.07024 36 15 C 1S -0.03959 -0.01465 -0.02028 -0.00064 -0.02060 37 1PX 0.01196 -0.12773 -0.04755 0.02125 -0.13503 38 1PY 0.13242 -0.16844 0.05023 -0.01145 -0.09322 39 1PZ 0.15449 0.04210 -0.08785 0.04387 0.13396 40 16 H 1S 0.12040 -0.15516 -0.03997 0.01673 -0.08900 41 17 H 1S -0.04293 -0.21273 -0.00528 -0.02689 -0.07300 42 18 H 1S 0.17575 0.15222 -0.12211 -0.06708 -0.10290 43 19 O 1S -0.01169 0.02272 -0.00653 -0.00497 0.01562 44 1PX 0.08551 -0.10381 -0.00389 0.15054 -0.14946 45 1PY -0.05042 0.00800 -0.10164 0.00575 0.15780 46 1PZ -0.01556 0.04227 -0.02865 0.64503 0.03957 47 20 C 1S 0.03526 0.00137 0.04160 0.00939 0.00953 48 1PX 0.02866 0.01099 0.06093 -0.02518 0.04476 49 1PY 0.02279 -0.02865 0.01966 0.00694 -0.02099 50 1PZ -0.15878 -0.06635 0.04129 -0.14689 -0.00037 51 21 O 1S 0.01526 -0.00157 0.00865 0.00148 0.00194 52 1PX 0.00728 0.04730 0.24732 -0.14074 -0.28684 53 1PY -0.11608 -0.04744 -0.20767 0.02088 0.22144 54 1PZ -0.28003 -0.14002 0.08779 -0.46773 0.11185 55 22 C 1S -0.02186 -0.01655 -0.03281 0.00236 -0.01778 56 1PX 0.00823 0.05021 -0.05640 -0.05359 0.00085 57 1PY -0.02639 0.00939 0.06627 0.02984 0.01247 58 1PZ 0.14171 0.06938 -0.03469 -0.14244 -0.00385 59 23 O 1S -0.00350 -0.00966 -0.01149 0.00940 -0.00027 60 1PX 0.04302 0.00982 -0.27475 -0.09898 -0.05119 61 1PY -0.07534 -0.08487 0.03732 0.20442 0.01980 62 1PZ 0.22858 0.13386 -0.05651 -0.44185 0.00750 31 32 33 34 35 O O O O V Eigenvalues -- -0.43767 -0.42637 -0.42088 -0.36983 0.00056 1 1 C 1S -0.00251 -0.01403 -0.00373 -0.04928 0.02415 2 1PX 0.11700 0.11410 -0.09654 0.06309 -0.02480 3 1PY 0.05020 -0.03185 -0.13071 -0.13805 0.02546 4 1PZ 0.24583 0.00043 0.03533 -0.07433 0.01414 5 2 C 1S 0.01244 0.00053 -0.00959 0.02982 0.03640 6 1PX -0.09514 -0.10805 0.11142 -0.05286 -0.06069 7 1PY -0.07922 0.01668 0.13190 0.08842 -0.00326 8 1PZ -0.27602 0.06146 -0.03118 0.11228 0.02045 9 3 C 1S 0.00704 0.01761 -0.00265 -0.03734 -0.02652 10 1PX 0.00987 0.06379 -0.19966 -0.06359 0.06155 11 1PY 0.13701 -0.05688 -0.09274 -0.05840 0.02708 12 1PZ 0.24946 -0.03550 0.05356 -0.09901 0.09781 13 4 C 1S -0.02431 0.00654 -0.01626 -0.04587 -0.00944 14 1PX 0.02242 -0.07297 0.22378 0.05087 0.01481 15 1PY -0.11314 0.01687 0.11237 -0.02358 -0.00412 16 1PZ -0.28660 0.02833 -0.03105 -0.04705 0.00193 17 5 H 1S -0.27432 -0.02356 0.04389 0.07626 -0.01660 18 6 H 1S 0.12258 0.09797 -0.12415 0.00383 0.00856 19 7 H 1S 0.19970 -0.03558 -0.07670 0.02030 0.01400 20 8 H 1S -0.22555 -0.02075 0.11346 -0.00509 -0.01190 21 9 C 1S 0.02972 -0.05480 -0.02555 0.03627 -0.02153 22 1PX 0.19802 0.22044 -0.07951 0.05668 -0.04501 23 1PY -0.01900 -0.22490 -0.23713 0.01350 -0.03164 24 1PZ 0.13778 -0.18019 -0.00961 0.01669 -0.02737 25 10 C 1S -0.01854 -0.00100 -0.04094 0.04810 0.04831 26 1PX -0.00447 -0.01772 0.31478 0.08081 0.06665 27 1PY -0.02144 0.12445 0.10626 0.01380 0.03906 28 1PZ -0.20959 0.00339 -0.10219 0.14699 0.03343 29 11 H 1S 0.04184 0.01713 0.16323 -0.02296 -0.01373 30 12 H 1S 0.04947 -0.03407 0.15040 0.02953 -0.02486 31 13 C 1S 0.03890 -0.01748 -0.00698 -0.00255 -0.00753 32 1PX 0.17417 -0.06772 0.01187 0.50245 0.20766 33 1PY -0.22451 0.07235 0.10750 -0.20275 -0.08936 34 1PZ -0.14228 0.02451 -0.05048 0.37087 0.12850 35 14 H 1S -0.19448 0.04682 -0.04433 0.09597 -0.02303 36 15 C 1S -0.03838 0.01421 0.00887 0.00446 0.00191 37 1PX 0.13228 -0.09374 -0.09359 0.46667 -0.25780 38 1PY 0.01010 0.04639 -0.05079 -0.42491 0.18717 39 1PZ 0.29414 -0.08086 0.01411 -0.00405 -0.03017 40 16 H 1S 0.16998 -0.03335 -0.07194 -0.10611 -0.01833 41 17 H 1S 0.13621 -0.10765 0.01066 -0.06707 0.04571 42 18 H 1S -0.15284 0.10061 -0.01016 0.00245 -0.08028 43 19 O 1S -0.00783 -0.01734 -0.02211 0.00060 -0.02244 44 1PX 0.09190 0.29016 0.19302 0.04214 -0.01863 45 1PY -0.02798 0.15683 -0.23347 0.00104 0.01286 46 1PZ -0.06994 -0.11773 -0.02846 -0.02305 0.01278 47 20 C 1S -0.00490 0.05695 -0.07851 -0.00052 0.03932 48 1PX -0.01519 0.05097 -0.17359 -0.00426 0.08181 49 1PY 0.00717 0.00641 0.02046 -0.00067 0.04916 50 1PZ 0.02935 -0.00928 0.03453 0.00274 0.47334 51 21 O 1S -0.00276 -0.00084 -0.01587 -0.00063 -0.00141 52 1PX 0.09579 -0.10600 0.51587 0.00462 -0.06645 53 1PY -0.04016 0.12133 -0.28978 0.00289 -0.02814 54 1PZ 0.08976 0.05060 -0.13148 -0.04067 -0.33686 55 22 C 1S 0.01313 -0.08825 0.01545 -0.00435 0.01818 56 1PX -0.00480 -0.12830 -0.03178 0.00399 -0.20217 57 1PY -0.00636 0.10386 0.01221 0.00010 0.16370 58 1PZ 0.00803 0.08264 0.00076 0.02780 -0.46623 59 23 O 1S -0.00001 -0.01429 -0.00727 0.00279 -0.00155 60 1PX 0.09768 0.64935 0.06209 0.09049 0.13769 61 1PY -0.01381 -0.12976 -0.03518 -0.06524 -0.11082 62 1PZ -0.06426 -0.31548 -0.12891 0.06136 0.33402 36 37 38 39 40 V V V V V Eigenvalues -- 0.01399 0.01812 0.04120 0.06614 0.08890 1 1 C 1S -0.04119 0.04715 0.01802 0.03841 -0.03112 2 1PX 0.04134 -0.03916 -0.01382 -0.00654 0.07328 3 1PY -0.06266 0.05756 0.02551 0.10370 -0.04952 4 1PZ -0.01262 0.02926 0.00226 0.01922 -0.02515 5 2 C 1S -0.04588 -0.01219 -0.00573 -0.09111 -0.08545 6 1PX 0.06809 0.03258 -0.01412 0.16832 0.24885 7 1PY -0.00893 0.04067 0.01397 0.09735 0.00356 8 1PZ -0.03875 0.05930 0.00260 0.08814 -0.03895 9 3 C 1S -0.08834 -0.03477 -0.01105 0.03144 0.02399 10 1PX 0.03431 0.06899 -0.03323 0.04357 0.12724 11 1PY -0.06084 0.01269 0.00571 0.02489 -0.02812 12 1PZ 0.04556 0.11634 0.01063 -0.04123 -0.05121 13 4 C 1S 0.04153 -0.00016 0.03344 -0.04335 -0.04485 14 1PX -0.08535 0.00382 -0.06345 0.09811 0.14232 15 1PY 0.00888 0.00266 0.01151 0.00932 -0.01265 16 1PZ 0.02673 0.00357 0.02008 -0.04112 -0.05710 17 5 H 1S 0.01876 -0.00488 0.01247 0.03782 -0.00360 18 6 H 1S 0.00689 -0.02054 -0.00884 -0.07968 -0.05883 19 7 H 1S -0.02800 0.01904 0.00226 0.02163 -0.01479 20 8 H 1S -0.01717 -0.02362 -0.01076 0.01281 -0.00452 21 9 C 1S 0.05155 0.02509 0.11595 0.19481 -0.05992 22 1PX 0.08158 -0.05374 -0.15291 -0.09403 0.39037 23 1PY -0.05236 -0.04088 0.17608 0.34652 -0.14421 24 1PZ 0.02771 0.05647 0.08874 0.17821 -0.17616 25 10 C 1S -0.03862 0.06566 0.13751 -0.18678 -0.00267 26 1PX -0.04836 -0.07243 -0.25118 0.39986 0.22822 27 1PY -0.02187 -0.07168 0.04392 0.09828 -0.04892 28 1PZ 0.00771 0.16036 0.03016 -0.12038 -0.13868 29 11 H 1S 0.03157 -0.05119 -0.00358 0.05619 0.03807 30 12 H 1S 0.05137 -0.02284 -0.00466 -0.02049 -0.02344 31 13 C 1S 0.01465 -0.00612 0.00051 0.00331 0.02613 32 1PX -0.35351 0.31459 -0.09167 0.01121 0.01914 33 1PY 0.15406 -0.14784 0.05200 0.02513 -0.02544 34 1PZ -0.22264 0.19670 -0.05070 0.00424 -0.02373 35 14 H 1S 0.02188 -0.04932 0.00970 -0.00670 0.01710 36 15 C 1S 0.00887 -0.01264 -0.00535 -0.02524 0.04571 37 1PX 0.36075 -0.30281 0.06807 -0.00997 -0.01889 38 1PY -0.27810 0.24674 -0.06012 0.03150 0.05241 39 1PZ 0.03715 -0.02799 0.02823 0.03884 -0.08868 40 16 H 1S 0.02846 -0.03280 0.01029 -0.02263 -0.04476 41 17 H 1S 0.08853 0.02713 -0.03743 0.13702 -0.20114 42 18 H 1S 0.01861 0.12937 -0.07287 -0.01935 -0.07810 43 19 O 1S 0.00916 0.06135 0.15769 0.02071 0.10993 44 1PX -0.03404 0.08680 0.46629 0.14949 0.15121 45 1PY -0.01016 -0.09001 -0.19012 0.29344 -0.11511 46 1PZ -0.18284 -0.20666 -0.02729 -0.05469 -0.00592 47 20 C 1S -0.02359 -0.16442 -0.36673 0.33145 0.01956 48 1PX 0.12820 0.05197 -0.01582 0.21822 0.33669 49 1PY -0.02498 -0.11092 -0.19868 0.07376 -0.25512 50 1PZ 0.53840 0.23713 -0.06403 -0.00064 -0.07165 51 21 O 1S -0.00006 0.00812 0.02877 -0.00866 0.00652 52 1PX -0.08859 -0.01786 0.08573 -0.08681 -0.09424 53 1PY 0.01489 0.08810 0.20972 -0.04932 0.11832 54 1PZ -0.37216 -0.16871 0.02398 -0.00811 0.01981 55 22 C 1S 0.00261 -0.08216 -0.36083 -0.34887 0.14461 56 1PX 0.06925 0.22697 0.07823 0.04754 0.39466 57 1PY -0.05798 -0.13590 0.21143 0.16600 -0.08053 58 1PZ 0.11759 0.42261 -0.20490 0.10602 -0.23838 59 23 O 1S 0.00452 0.00625 0.02763 0.01185 -0.00313 60 1PX -0.03500 -0.17018 -0.05729 -0.04265 -0.13536 61 1PY 0.01780 0.05317 -0.23348 -0.09427 0.02724 62 1PZ -0.08957 -0.30741 0.09462 -0.05664 0.08936 41 42 43 44 45 V V V V V Eigenvalues -- 0.09617 0.10221 0.11633 0.11805 0.12089 1 1 C 1S -0.00571 0.01801 -0.05812 0.01093 -0.12554 2 1PX -0.00388 0.08342 0.06037 0.15720 0.10237 3 1PY 0.16527 -0.01017 0.33672 -0.11834 0.06653 4 1PZ -0.04317 0.13817 -0.21943 -0.06470 -0.09195 5 2 C 1S -0.03117 -0.09967 -0.25282 0.03926 0.13020 6 1PX 0.00710 0.34116 0.14904 0.07113 -0.14700 7 1PY 0.13932 0.10245 0.16185 -0.13645 -0.10090 8 1PZ -0.06171 0.25311 -0.27142 -0.24574 0.02702 9 3 C 1S 0.03545 -0.08597 -0.06508 0.01785 0.29177 10 1PX -0.05913 0.12871 -0.09149 0.54465 0.12043 11 1PY 0.20176 0.08157 -0.00465 -0.17663 0.40159 12 1PZ -0.00372 0.32073 0.00244 -0.08109 0.04677 13 4 C 1S 0.05404 0.02481 0.19094 -0.12684 -0.04766 14 1PX -0.02633 -0.05458 -0.04128 0.45848 0.23821 15 1PY 0.11831 0.00542 0.28757 -0.05111 0.21974 16 1PZ -0.04978 0.13941 -0.22177 -0.07393 -0.03253 17 5 H 1S 0.02053 0.15363 -0.03211 -0.06428 0.06730 18 6 H 1S -0.02658 -0.12167 -0.08323 -0.16186 -0.01371 19 7 H 1S 0.06667 0.05394 0.03288 -0.03220 0.21367 20 8 H 1S -0.00850 -0.13014 0.00341 -0.12824 -0.11741 21 9 C 1S -0.24020 0.08505 0.31059 -0.03718 -0.04602 22 1PX 0.19756 0.38571 0.11607 -0.07392 -0.16324 23 1PY 0.44003 0.00941 -0.12694 0.14113 -0.20891 24 1PZ -0.22162 0.22219 0.03976 0.06809 0.01813 25 10 C 1S 0.25003 0.08702 -0.09186 0.19240 -0.21048 26 1PX -0.05335 -0.00340 -0.13870 -0.00218 -0.06268 27 1PY 0.48691 0.02204 -0.18136 0.05268 -0.07606 28 1PZ -0.21031 0.33916 0.11835 0.18198 0.00939 29 11 H 1S 0.15446 -0.01456 0.02552 0.06278 0.08257 30 12 H 1S -0.17260 0.03713 -0.11137 -0.06677 0.03435 31 13 C 1S -0.10557 -0.03391 -0.01266 0.03319 -0.31774 32 1PX 0.05243 -0.03931 0.05038 -0.00710 0.04872 33 1PY 0.12378 0.17142 -0.06087 -0.05416 0.33964 34 1PZ 0.06484 0.05395 -0.03535 -0.15165 0.09729 35 14 H 1S 0.05951 -0.07038 0.08690 0.12590 0.20841 36 15 C 1S 0.06570 -0.07035 0.22625 0.03008 0.00466 37 1PX 0.03789 0.01887 0.03044 0.01110 0.04753 38 1PY 0.01532 0.04363 0.05169 -0.01109 -0.01548 39 1PZ -0.03255 0.16536 -0.27115 -0.19733 0.11463 40 16 H 1S -0.10027 -0.07006 -0.16126 0.07523 -0.07857 41 17 H 1S 0.03963 0.17877 0.03765 -0.00093 0.14175 42 18 H 1S -0.02027 0.20967 -0.19506 0.07810 0.04094 43 19 O 1S -0.01714 -0.01919 -0.02364 -0.02497 0.02095 44 1PX -0.04977 -0.02061 -0.02327 -0.03612 0.01319 45 1PY -0.01193 -0.02512 0.01565 -0.01436 -0.04132 46 1PZ -0.02630 0.05074 0.01187 0.00529 -0.00019 47 20 C 1S -0.10880 -0.04679 0.00461 -0.06659 0.00965 48 1PX -0.07612 -0.11785 -0.10173 -0.10124 0.08568 49 1PY 0.07059 0.03697 0.03881 0.06362 -0.08354 50 1PZ 0.08766 -0.11419 -0.00963 0.00214 -0.00653 51 21 O 1S 0.01898 -0.00035 -0.01103 0.00757 -0.00472 52 1PX 0.08250 0.04117 -0.00198 0.05446 -0.04357 53 1PY 0.04013 -0.01383 -0.05090 0.00388 0.01401 54 1PZ -0.05488 0.06123 0.01523 -0.00373 0.00411 55 22 C 1S 0.10667 0.06961 -0.01773 -0.03029 -0.00576 56 1PX 0.03087 -0.08582 -0.10322 -0.12709 0.04528 57 1PY -0.02824 0.04415 0.01767 0.02537 -0.03894 58 1PZ 0.08485 -0.09786 0.00787 0.05615 -0.03175 59 23 O 1S -0.02164 -0.01259 0.00363 -0.00052 0.01143 60 1PX -0.00187 0.04942 0.03557 0.04315 -0.02218 61 1PY 0.11350 0.03520 -0.02092 -0.00302 -0.03964 62 1PZ -0.01136 0.06847 -0.00442 -0.01612 -0.00769 46 47 48 49 50 V V V V V Eigenvalues -- 0.12346 0.12945 0.13341 0.14271 0.14756 1 1 C 1S 0.05978 -0.06500 0.17390 0.21564 0.06308 2 1PX -0.16990 -0.10829 -0.09530 -0.19243 0.04720 3 1PY -0.26894 0.32017 0.21061 0.03342 0.16723 4 1PZ -0.03777 -0.14451 0.36958 0.05554 0.19606 5 2 C 1S -0.08178 0.01671 -0.18195 -0.33155 -0.09968 6 1PX -0.04591 -0.30931 -0.28142 -0.07652 -0.15744 7 1PY -0.15285 0.13137 0.18235 0.00497 0.07441 8 1PZ -0.30566 -0.00627 0.00310 -0.04912 -0.05671 9 3 C 1S -0.09523 -0.31963 -0.01834 0.11673 0.10229 10 1PX -0.00206 0.10684 0.10604 -0.03652 -0.09113 11 1PY 0.08191 -0.04237 -0.08090 0.03718 -0.25541 12 1PZ 0.34755 0.11684 0.12865 -0.08952 -0.19865 13 4 C 1S -0.00045 0.14282 -0.10541 -0.16080 -0.04566 14 1PX -0.18673 -0.04406 0.09477 -0.00110 0.07474 15 1PY -0.13384 0.23036 0.05441 -0.08156 -0.02552 16 1PZ 0.13439 -0.13279 0.30994 0.06608 0.01436 17 5 H 1S -0.23703 -0.01084 0.22999 -0.15421 0.15677 18 6 H 1S 0.18615 0.10935 -0.09055 0.00324 -0.11831 19 7 H 1S -0.05678 0.05312 0.25212 0.08730 0.00094 20 8 H 1S 0.01881 -0.02439 -0.23626 0.09042 -0.01136 21 9 C 1S -0.05056 -0.28451 0.08977 -0.11088 -0.13128 22 1PX -0.09045 -0.11320 -0.08535 0.13301 0.06739 23 1PY 0.01402 -0.07316 0.00682 0.03225 -0.14127 24 1PZ -0.11980 0.15686 -0.24571 0.38550 -0.00596 25 10 C 1S -0.00085 0.10183 0.14886 0.02184 -0.31059 26 1PX 0.22426 0.28705 0.14124 -0.08928 -0.15044 27 1PY 0.13721 -0.00575 -0.11969 -0.09082 0.35063 28 1PZ 0.28040 0.15856 0.03400 -0.24020 0.12929 29 11 H 1S -0.06111 0.21159 -0.09095 -0.03232 -0.17510 30 12 H 1S 0.06694 -0.04743 0.07972 0.25687 0.03752 31 13 C 1S -0.15693 0.10091 -0.03224 -0.16211 0.03604 32 1PX -0.00514 -0.08230 -0.06796 0.03325 0.01438 33 1PY 0.07272 -0.06380 -0.00547 -0.06000 -0.17036 34 1PZ 0.04518 -0.04606 -0.03955 -0.06501 -0.07036 35 14 H 1S 0.10480 -0.08631 0.03864 0.22745 0.05654 36 15 C 1S 0.25550 -0.06847 0.07161 0.19621 0.02028 37 1PX 0.03782 0.04785 0.05767 0.01903 -0.04668 38 1PY -0.01330 -0.08174 -0.05203 0.00930 -0.06230 39 1PZ -0.20515 -0.00922 -0.01822 -0.07592 -0.07335 40 16 H 1S -0.16345 0.11569 -0.04750 -0.16148 0.08178 41 17 H 1S 0.24792 -0.03363 -0.19388 -0.19255 0.51501 42 18 H 1S -0.07777 0.34431 -0.29007 0.40270 0.09233 43 19 O 1S 0.01934 0.02485 -0.00719 -0.00324 0.02476 44 1PX 0.04560 0.02417 -0.02590 0.00258 0.03618 45 1PY 0.04776 -0.04090 -0.01796 -0.01563 0.01464 46 1PZ 0.00873 0.01944 -0.00402 -0.00168 0.00904 47 20 C 1S 0.04201 0.02849 0.01930 -0.00247 -0.03536 48 1PX 0.05466 0.10809 0.00517 -0.01685 0.06865 49 1PY -0.00389 -0.07891 -0.01027 -0.00746 -0.00515 50 1PZ -0.10761 -0.08598 -0.01246 0.05753 -0.03689 51 21 O 1S 0.00483 0.00129 -0.00285 -0.00533 0.01562 52 1PX 0.00386 -0.02608 -0.00826 -0.01215 0.02268 53 1PY 0.02220 0.03137 -0.00997 -0.01850 0.06044 54 1PZ 0.04351 0.03231 0.00630 -0.02005 0.00677 55 22 C 1S -0.03242 0.01842 0.01409 0.00629 0.04245 56 1PX 0.10786 0.05998 -0.02463 -0.05069 0.14352 57 1PY -0.01310 -0.00002 -0.02351 0.05955 -0.01307 58 1PZ -0.01812 -0.07879 0.06073 -0.03587 -0.09862 59 23 O 1S 0.00607 -0.00089 -0.00036 -0.01281 -0.00284 60 1PX -0.04192 -0.01911 0.00385 0.02200 -0.04290 61 1PY -0.01998 -0.00060 0.00909 0.03164 0.01111 62 1PZ -0.00469 0.03429 -0.02463 0.03571 0.03676 51 52 53 54 55 V V V V V Eigenvalues -- 0.15329 0.15337 0.16019 0.16455 0.16669 1 1 C 1S -0.17900 -0.14641 -0.03436 0.20514 -0.33471 2 1PX 0.33953 0.09369 0.12430 0.06937 -0.38738 3 1PY -0.07667 -0.08458 0.13718 -0.19625 -0.05728 4 1PZ 0.11069 0.06131 -0.28328 -0.19344 -0.00898 5 2 C 1S 0.17026 -0.15967 -0.12629 0.07634 -0.00442 6 1PX 0.06672 0.07781 -0.05267 0.05942 0.12311 7 1PY -0.14370 -0.34213 -0.30158 0.06482 -0.01692 8 1PZ -0.29530 0.02731 0.26567 -0.04657 0.00607 9 3 C 1S 0.03972 -0.28654 0.10002 0.01777 0.09101 10 1PX -0.26749 -0.08752 0.01834 -0.06840 0.06376 11 1PY -0.10996 0.17772 -0.20514 -0.10762 -0.15920 12 1PZ 0.16431 -0.21338 0.20251 -0.00337 -0.06337 13 4 C 1S 0.22162 0.06198 0.06783 -0.25999 -0.02018 14 1PX -0.06753 -0.10166 0.05017 -0.13058 0.22672 15 1PY 0.10092 0.12374 0.17595 0.36595 0.19094 16 1PZ 0.15950 0.20778 -0.20753 0.22048 0.04720 17 5 H 1S 0.26458 0.15040 -0.11991 -0.31535 0.11578 18 6 H 1S -0.14458 0.04493 -0.10162 -0.16615 0.54416 19 7 H 1S -0.02087 0.13008 0.01844 0.53251 0.14698 20 8 H 1S -0.25603 -0.14834 0.04589 0.06778 -0.15304 21 9 C 1S -0.15068 0.03671 -0.00405 -0.02091 -0.00889 22 1PX -0.08152 0.04225 0.03520 0.02483 0.08180 23 1PY 0.03018 0.05407 0.11248 -0.03705 -0.01371 24 1PZ 0.17508 -0.03585 -0.12954 0.00985 0.01651 25 10 C 1S 0.06447 -0.01669 0.11243 -0.01017 0.03361 26 1PX 0.08891 -0.03591 0.05417 -0.02815 -0.12322 27 1PY -0.04302 0.01849 0.07094 0.01351 0.00687 28 1PZ -0.16882 0.01693 0.00957 -0.01105 -0.00459 29 11 H 1S -0.25240 0.41399 -0.29300 -0.09473 -0.11454 30 12 H 1S -0.16444 0.36064 0.42064 -0.12827 -0.01056 31 13 C 1S -0.07766 -0.01023 -0.14307 0.12706 0.07657 32 1PX -0.01683 0.12137 -0.16582 0.01792 -0.05257 33 1PY -0.07564 -0.12901 -0.14361 0.07503 -0.04619 34 1PZ 0.04322 -0.07855 0.09901 0.03468 0.02468 35 14 H 1S 0.03155 0.13620 -0.01497 -0.12846 -0.09369 36 15 C 1S 0.14634 -0.08004 0.08450 -0.13657 0.04741 37 1PX -0.07117 -0.15423 -0.16224 -0.00288 0.02965 38 1PY -0.04612 -0.04653 -0.16370 -0.03569 0.06974 39 1PZ -0.04933 -0.18718 0.16722 -0.11820 0.04256 40 16 H 1S -0.03672 0.24643 0.04457 0.17879 -0.11087 41 17 H 1S -0.16449 0.03691 -0.03145 0.01279 -0.01132 42 18 H 1S 0.21471 -0.05329 -0.09136 0.03086 0.02042 43 19 O 1S 0.00265 -0.00014 -0.00280 0.00151 -0.00373 44 1PX 0.03336 0.02053 0.00692 0.03492 0.07747 45 1PY 0.07908 0.04292 0.03408 0.08664 0.20489 46 1PZ -0.00430 -0.00555 -0.00583 -0.00253 -0.01006 47 20 C 1S 0.05276 0.00619 -0.00996 0.01821 0.01415 48 1PX -0.00717 -0.04027 -0.01655 -0.04317 -0.14482 49 1PY 0.04012 0.03023 0.05476 0.06659 0.18626 50 1PZ 0.02305 0.00237 -0.00189 0.01202 0.04050 51 21 O 1S -0.00220 -0.00279 0.01024 0.00195 0.00745 52 1PX -0.00120 0.00419 0.03503 0.01912 0.06426 53 1PY -0.02159 -0.01495 0.01588 -0.01189 -0.02727 54 1PZ -0.00736 -0.00020 -0.00441 -0.00449 -0.01664 55 22 C 1S -0.04529 -0.01567 0.01166 -0.01373 -0.03919 56 1PX 0.06109 0.03369 0.03776 0.09060 0.18223 57 1PY 0.01517 0.01227 0.01627 0.00682 0.03049 58 1PZ -0.02694 0.00605 0.02431 -0.03565 -0.05644 59 23 O 1S 0.00366 -0.00295 -0.00973 0.00025 -0.00258 60 1PX -0.01981 -0.01272 -0.00782 -0.02592 -0.05038 61 1PY -0.01569 0.00623 0.03429 -0.00115 0.00679 62 1PZ 0.00552 -0.00163 0.00199 0.01044 0.02036 56 57 58 59 60 V V V V V Eigenvalues -- 0.16866 0.17041 0.17347 0.18306 0.19471 1 1 C 1S -0.00428 0.20246 -0.15978 0.05602 -0.02719 2 1PX -0.13449 0.10645 0.15438 0.01643 0.07272 3 1PY 0.03738 0.07256 0.00257 -0.11187 0.01587 4 1PZ -0.00773 -0.05050 0.27055 -0.08399 -0.07678 5 2 C 1S 0.03168 -0.00420 0.04678 0.20440 0.04462 6 1PX 0.07696 -0.15582 -0.00884 0.07203 -0.08047 7 1PY 0.21292 0.03214 -0.08772 0.11831 -0.15733 8 1PZ 0.05345 0.04946 -0.09023 0.09354 0.15253 9 3 C 1S 0.05296 -0.04795 -0.04912 -0.19565 -0.04693 10 1PX -0.03845 0.04262 0.15332 0.01228 -0.10485 11 1PY -0.02408 0.13939 0.00444 -0.04865 -0.18998 12 1PZ 0.19899 -0.04524 0.05850 -0.14841 0.07551 13 4 C 1S 0.03884 0.12018 -0.34322 -0.01896 0.06427 14 1PX -0.02868 0.04154 -0.26096 -0.03844 -0.04073 15 1PY -0.06626 -0.16712 0.03144 0.07964 0.08267 16 1PZ -0.07052 0.02949 -0.31802 0.12803 -0.00129 17 5 H 1S -0.01815 -0.12482 0.31670 -0.11111 -0.01246 18 6 H 1S 0.10437 -0.22857 -0.01461 -0.03046 -0.03490 19 7 H 1S -0.08920 -0.19405 0.17776 0.10146 0.01571 20 8 H 1S 0.03824 -0.10323 0.54994 -0.05062 -0.02664 21 9 C 1S 0.02679 -0.08762 -0.04123 0.01571 -0.04127 22 1PX 0.06426 0.01165 -0.03656 -0.01915 -0.03919 23 1PY -0.03147 -0.17338 -0.02927 -0.03119 0.02941 24 1PZ -0.03030 -0.08010 -0.02429 -0.04658 -0.04593 25 10 C 1S 0.06929 0.07525 0.08989 -0.02179 0.02306 26 1PX 0.00757 -0.12734 -0.00093 0.01055 0.05396 27 1PY -0.06038 -0.09938 -0.04788 0.01495 0.04023 28 1PZ 0.01532 0.04114 0.07985 0.06372 0.00294 29 11 H 1S -0.14779 0.14523 0.04519 0.15787 -0.11826 30 12 H 1S -0.15717 0.03453 -0.00371 -0.18038 0.12541 31 13 C 1S -0.24990 0.02885 -0.04637 -0.21568 0.18731 32 1PX 0.19103 -0.02055 -0.02800 -0.12270 0.31302 33 1PY 0.05148 0.04375 -0.02709 -0.43096 0.15038 34 1PZ -0.27968 0.04804 -0.03756 -0.19893 -0.43333 35 14 H 1S 0.47504 -0.07070 0.05503 0.28750 0.24997 36 15 C 1S -0.24206 0.01265 0.06739 0.20740 -0.18712 37 1PX -0.17655 0.07995 0.00474 -0.11598 0.31834 38 1PY -0.23554 0.04260 0.04065 0.00179 0.45859 39 1PZ -0.05226 0.04416 0.02397 0.47417 0.02287 40 16 H 1S 0.43148 -0.08500 -0.08839 -0.26818 -0.25119 41 17 H 1S -0.06739 -0.05701 -0.05597 0.04707 0.00089 42 18 H 1S -0.02789 0.00708 0.00052 -0.03518 -0.00832 43 19 O 1S -0.00138 0.00091 -0.00249 0.00023 -0.00028 44 1PX 0.04209 0.15843 0.04539 -0.00605 -0.00668 45 1PY 0.10659 0.40373 0.12604 -0.00878 0.00035 46 1PZ -0.00630 -0.01681 -0.00387 0.00247 0.00092 47 20 C 1S 0.02808 0.06743 0.01150 -0.00152 -0.00953 48 1PX -0.07931 -0.26840 -0.09179 0.00315 0.03760 49 1PY 0.08248 0.32004 0.11341 -0.01392 0.02433 50 1PZ 0.01077 0.05775 0.01037 -0.01347 -0.01162 51 21 O 1S -0.00200 0.00260 0.00409 -0.00175 0.01223 52 1PX 0.01953 0.08888 0.03913 -0.00587 0.02209 53 1PY -0.03055 -0.07739 -0.01759 -0.00057 0.03232 54 1PZ -0.00128 -0.01940 -0.00545 0.00514 -0.00343 55 22 C 1S -0.00886 -0.06467 -0.03180 -0.00005 0.00340 56 1PX 0.10396 0.41465 0.11581 -0.00249 0.00650 57 1PY 0.01805 0.02108 0.00127 -0.02292 0.00147 58 1PZ -0.02499 -0.12783 -0.03238 -0.00280 0.00649 59 23 O 1S -0.00523 0.00048 0.00329 0.00629 -0.00178 60 1PX -0.02861 -0.12210 -0.03562 -0.00136 -0.00090 61 1PY 0.01689 -0.00063 -0.01054 -0.01692 0.00599 62 1PZ 0.00921 0.03521 0.00445 -0.00741 -0.00006 61 62 V V Eigenvalues -- 0.20799 0.21338 1 1 C 1S 0.00116 -0.01066 2 1PX 0.00410 0.01259 3 1PY -0.01135 -0.01312 4 1PZ 0.00434 -0.00154 5 2 C 1S 0.01340 0.03273 6 1PX 0.01092 -0.01232 7 1PY 0.01231 -0.01887 8 1PZ -0.02138 -0.01722 9 3 C 1S -0.00769 -0.00118 10 1PX -0.01089 0.00937 11 1PY 0.03926 -0.01148 12 1PZ -0.00808 -0.00213 13 4 C 1S 0.00374 -0.00404 14 1PX -0.00881 0.00109 15 1PY -0.00632 0.00377 16 1PZ 0.01187 -0.00417 17 5 H 1S 0.00052 0.00489 18 6 H 1S -0.00189 -0.00021 19 7 H 1S -0.00240 0.00247 20 8 H 1S -0.00416 0.00321 21 9 C 1S 0.06673 0.03905 22 1PX -0.06193 -0.10486 23 1PY -0.05147 -0.01860 24 1PZ 0.03798 0.00110 25 10 C 1S -0.06733 0.00651 26 1PX 0.04072 -0.02801 27 1PY -0.12353 0.03910 28 1PZ -0.00630 0.03339 29 11 H 1S 0.02835 -0.00613 30 12 H 1S -0.02424 -0.01647 31 13 C 1S -0.01640 0.00798 32 1PX -0.00656 -0.00005 33 1PY -0.00427 -0.00325 34 1PZ 0.01864 -0.00663 35 14 H 1S -0.00399 -0.00280 36 15 C 1S 0.00855 -0.00206 37 1PX -0.00629 0.02141 38 1PY -0.01989 0.00828 39 1PZ 0.00361 0.01104 40 16 H 1S 0.00382 -0.01634 41 17 H 1S -0.01918 0.02523 42 18 H 1S -0.01614 -0.02691 43 19 O 1S -0.01273 0.05750 44 1PX -0.04884 0.17325 45 1PY 0.00965 -0.05623 46 1PZ -0.00396 -0.06082 47 20 C 1S -0.20561 0.11394 48 1PX 0.38595 -0.19648 49 1PY 0.42763 -0.30314 50 1PZ -0.08312 0.04565 51 21 O 1S 0.16589 -0.10022 52 1PX 0.31562 -0.20160 53 1PY 0.42025 -0.23593 54 1PZ -0.07183 0.04355 55 22 C 1S 0.13308 0.18759 56 1PX 0.01137 0.14249 57 1PY 0.33867 0.55519 58 1PZ 0.11570 0.15564 59 23 O 1S -0.10282 -0.16467 60 1PX 0.07963 0.08600 61 1PY 0.31106 0.49009 62 1PZ 0.08695 0.14722 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.21059 2 1PX 0.03372 1.00485 3 1PY -0.01380 0.03361 0.95473 4 1PZ -0.02825 0.02220 0.01510 0.98612 5 2 C 1S 0.20232 -0.24080 0.35916 0.10545 1.20605 6 1PX 0.24049 -0.15218 0.39941 0.10783 0.03303 7 1PY -0.32916 0.35051 -0.42894 -0.14847 0.03697 8 1PZ -0.09248 0.10700 -0.15456 0.05744 -0.02621 9 3 C 1S -0.00712 0.01004 0.01397 -0.01020 -0.03269 10 1PX -0.01882 0.01736 0.03545 -0.03425 -0.00523 11 1PY -0.00313 -0.00892 -0.00133 0.00357 -0.01634 12 1PZ 0.01107 0.00030 -0.01817 0.00920 0.00650 13 4 C 1S 0.18916 -0.09737 -0.28574 0.29786 -0.00857 14 1PX 0.07336 0.06277 -0.11638 0.11436 -0.00795 15 1PY 0.29000 -0.12120 -0.30734 0.40157 -0.01220 16 1PZ -0.29258 0.11891 0.41767 -0.32402 0.00666 17 5 H 1S 0.50304 -0.24510 -0.28892 -0.75626 -0.01980 18 6 H 1S 0.51349 0.81852 0.17754 0.02163 -0.02792 19 7 H 1S -0.02625 0.01669 0.02720 -0.03866 0.03321 20 8 H 1S -0.02202 0.00729 0.03570 -0.03305 -0.00040 21 9 C 1S -0.01982 0.02177 -0.01652 0.00762 0.20110 22 1PX -0.01437 0.01148 -0.02776 -0.00862 0.37942 23 1PY -0.01034 0.03268 -0.01245 0.00014 0.10284 24 1PZ -0.00039 0.01376 -0.01300 -0.00574 0.11042 25 10 C 1S -0.02373 0.01292 -0.00227 -0.00899 -0.00998 26 1PX -0.01477 0.00496 -0.00995 -0.01387 -0.00512 27 1PY -0.00627 0.00827 -0.02038 -0.00731 -0.01409 28 1PZ -0.00713 0.00744 0.01367 -0.02056 0.00446 29 11 H 1S 0.03633 -0.01814 -0.04043 0.04826 0.01566 30 12 H 1S -0.02429 0.02758 -0.04173 -0.01136 0.52592 31 13 C 1S -0.00558 0.00439 0.00562 -0.00753 -0.01377 32 1PX -0.04016 0.04069 -0.05978 -0.02557 -0.01259 33 1PY 0.02651 -0.02287 0.03802 0.01920 -0.01778 34 1PZ -0.01510 0.01609 -0.03852 -0.00358 0.01374 35 14 H 1S 0.00102 -0.00106 -0.00261 0.00307 0.04230 36 15 C 1S -0.01124 0.00702 -0.01936 -0.00941 0.21688 37 1PX -0.00019 -0.00364 0.00905 0.01955 0.04127 38 1PY 0.00030 0.00118 -0.00252 -0.01997 -0.06769 39 1PZ 0.01824 -0.02018 0.03523 0.01539 -0.40577 40 16 H 1S 0.01698 -0.02172 0.02751 0.01158 -0.04696 41 17 H 1S 0.00323 -0.00701 0.00019 0.00298 0.00842 42 18 H 1S -0.00379 0.00083 0.00477 0.00418 -0.02489 43 19 O 1S -0.00150 0.00266 -0.00169 0.00004 0.00542 44 1PX -0.01558 0.01700 -0.01885 -0.00169 0.02510 45 1PY -0.00086 0.00350 -0.00646 -0.00091 0.01260 46 1PZ 0.00492 -0.00546 0.00604 0.00238 -0.01779 47 20 C 1S 0.00418 -0.00194 -0.00407 -0.00154 0.01977 48 1PX 0.00663 -0.00308 -0.00155 -0.00147 0.01983 49 1PY -0.00196 0.00136 -0.00246 -0.00066 -0.00051 50 1PZ -0.00173 -0.00097 0.00110 -0.00257 -0.00590 51 21 O 1S -0.00030 0.00034 -0.00012 -0.00021 -0.00066 52 1PX -0.00431 0.00293 -0.00121 -0.00058 -0.01104 53 1PY -0.00152 0.00192 -0.00092 -0.00035 0.00061 54 1PZ 0.00130 0.00014 -0.00072 0.00323 0.00010 55 22 C 1S 0.02429 -0.02812 0.03122 0.00201 -0.01682 56 1PX 0.01776 -0.01262 0.02074 0.00166 0.00023 57 1PY -0.01626 0.01738 -0.02160 -0.00099 0.01350 58 1PZ -0.01276 0.01676 -0.01639 -0.00243 0.01622 59 23 O 1S 0.00112 -0.00116 0.00199 0.00074 -0.00407 60 1PX 0.00149 -0.00363 0.00317 0.00269 -0.01641 61 1PY 0.00352 -0.00284 0.00214 -0.00194 0.01523 62 1PZ 0.00283 -0.00442 0.00428 0.00081 -0.01283 6 7 8 9 10 6 1PX 0.90605 7 1PY -0.00258 0.99554 8 1PZ -0.02602 -0.03048 0.95312 9 3 C 1S 0.00443 0.01286 -0.01144 1.20852 10 1PX -0.04371 0.01673 0.00594 0.00450 0.94550 11 1PY 0.00353 -0.01478 -0.03246 -0.04383 0.01758 12 1PZ -0.01753 -0.00992 -0.03348 0.03011 -0.04163 13 4 C 1S -0.00742 0.01153 0.00026 0.19391 0.37813 14 1PX -0.00369 0.02001 -0.01081 -0.40914 -0.63288 15 1PY -0.02126 0.01519 0.01880 0.06626 0.10833 16 1PZ 0.01322 -0.02441 -0.00360 0.12551 0.23349 17 5 H 1S -0.03348 0.03218 0.00118 -0.00001 0.00710 18 6 H 1S -0.01988 0.04095 0.01822 0.03206 0.05799 19 7 H 1S 0.03690 -0.04353 -0.00990 -0.03010 -0.05437 20 8 H 1S 0.00216 -0.00299 -0.00677 -0.02452 -0.03097 21 9 C 1S -0.41054 -0.11338 -0.09688 -0.00803 0.00736 22 1PX -0.62965 -0.19606 -0.18171 0.00607 -0.00140 23 1PY -0.20258 0.03992 -0.05402 0.00699 -0.00918 24 1PZ -0.19927 -0.04937 0.03873 -0.00838 0.01503 25 10 C 1S 0.02401 0.01692 0.00252 0.20368 -0.26624 26 1PX 0.00488 -0.00453 0.00540 0.23472 -0.16681 27 1PY 0.03783 0.01796 0.00544 -0.05586 0.07924 28 1PZ -0.00948 -0.00973 0.00034 0.34926 -0.42106 29 11 H 1S -0.00700 -0.00727 0.00535 0.52420 -0.24599 30 12 H 1S 0.22177 0.68353 -0.40193 0.01510 0.00349 31 13 C 1S 0.00140 -0.00360 -0.03206 0.21656 0.01367 32 1PX -0.00805 0.01393 -0.04687 -0.06280 0.12293 33 1PY 0.00080 -0.00932 -0.03862 -0.34075 -0.04621 34 1PZ 0.00871 0.02780 0.01494 -0.22477 0.01233 35 14 H 1S 0.00269 0.01049 0.08736 -0.04618 0.00298 36 15 C 1S 0.00852 0.06638 0.45564 -0.01445 -0.00498 37 1PX 0.12787 -0.02039 0.09766 0.00915 -0.00487 38 1PY -0.03384 0.09337 -0.12574 0.02338 -0.00372 39 1PZ 0.00035 -0.12040 -0.69465 -0.01231 -0.00552 40 16 H 1S 0.00113 -0.01900 -0.08880 0.04288 0.00259 41 17 H 1S -0.02159 -0.00535 -0.00672 -0.01494 0.02065 42 18 H 1S 0.04345 0.00829 0.00811 0.03325 -0.03879 43 19 O 1S -0.01253 -0.00098 -0.00119 0.00099 -0.00299 44 1PX -0.04993 -0.00811 -0.01099 0.00266 -0.00291 45 1PY -0.02734 -0.00381 -0.00324 -0.01082 0.02138 46 1PZ 0.03271 0.00930 0.00510 -0.01856 0.02369 47 20 C 1S -0.03957 -0.01148 -0.00939 -0.01329 0.02951 48 1PX -0.04162 -0.01133 -0.00957 -0.01195 0.01500 49 1PY 0.00410 0.00281 -0.00050 0.00052 0.00538 50 1PZ 0.01166 0.00010 0.00279 0.02360 -0.06136 51 21 O 1S 0.00138 0.00096 0.00016 -0.00058 -0.00018 52 1PX 0.02237 0.00683 0.00488 -0.00456 0.00511 53 1PY -0.00233 0.00092 -0.00010 0.00319 -0.00791 54 1PZ -0.00229 0.00203 -0.00063 -0.04570 0.06056 55 22 C 1S 0.03596 0.00087 0.00316 -0.00044 -0.00408 56 1PX -0.01324 0.00433 0.00617 -0.00393 0.00162 57 1PY -0.02961 0.00392 -0.00331 0.00091 0.00359 58 1PZ -0.04032 -0.00503 -0.00515 -0.00151 0.00326 59 23 O 1S 0.00290 -0.00104 0.00207 0.00017 -0.00035 60 1PX 0.01752 0.00578 0.00394 0.00002 0.00152 61 1PY -0.01822 -0.00363 -0.00301 -0.00080 0.00094 62 1PZ 0.03468 0.01141 0.00127 -0.00102 -0.00018 11 12 13 14 15 11 1PY 0.97920 12 1PZ -0.03102 0.93968 13 4 C 1S -0.05627 -0.15410 1.22308 14 1PX 0.11960 0.28695 0.02603 0.95030 15 1PY 0.07553 -0.04010 -0.02639 0.01059 0.99456 16 1PZ -0.04304 -0.00146 0.00828 0.04492 0.02839 17 5 H 1S -0.00249 -0.00085 -0.02385 -0.00729 -0.03252 18 6 H 1S -0.01043 -0.02333 -0.02558 0.00155 -0.03442 19 7 H 1S 0.00608 0.01630 0.50975 0.07750 -0.77263 20 8 H 1S 0.00837 0.03223 0.50580 0.51513 0.12578 21 9 C 1S -0.00553 0.01201 -0.01116 0.01183 -0.00917 22 1PX 0.02025 -0.01235 -0.01311 0.01544 -0.00906 23 1PY 0.00449 -0.02266 0.00937 -0.01299 0.00912 24 1PZ 0.00975 0.00909 -0.00663 0.00376 -0.00786 25 10 C 1S 0.06064 -0.33536 -0.01874 0.03196 0.00384 26 1PX 0.06155 -0.35838 -0.00451 0.00113 0.00398 27 1PY 0.08110 0.09046 0.01152 -0.00911 -0.00231 28 1PZ 0.09127 -0.42777 -0.00881 0.04576 -0.00830 29 11 H 1S -0.63208 0.46919 -0.02739 0.04753 -0.01390 30 12 H 1S 0.00902 -0.00361 0.03626 0.01341 0.04897 31 13 C 1S 0.38965 0.24434 -0.01447 0.01372 -0.00476 32 1PX -0.13392 -0.04563 -0.00858 -0.01906 0.02229 33 1PY -0.46937 -0.36720 0.02154 -0.02232 0.00239 34 1PZ -0.37461 -0.12708 0.00329 -0.02614 0.00007 35 14 H 1S -0.07436 -0.05166 0.02215 -0.04673 0.00530 36 15 C 1S -0.02757 -0.01525 -0.02218 0.00963 -0.00870 37 1PX 0.05504 0.02320 -0.02594 0.03936 -0.00365 38 1PY 0.00818 0.02476 0.02995 -0.04814 -0.00080 39 1PZ -0.02831 -0.00589 0.00473 0.01829 0.01679 40 16 H 1S 0.07537 0.04446 0.00680 -0.00575 0.00495 41 17 H 1S -0.00942 0.01879 -0.00901 0.01804 -0.00809 42 18 H 1S 0.01237 -0.04336 0.00269 -0.00009 0.00284 43 19 O 1S -0.00048 -0.00214 -0.00129 0.00233 -0.00006 44 1PX -0.00384 -0.00903 -0.00774 0.01226 -0.00122 45 1PY 0.00176 0.01898 0.01074 -0.02047 0.00214 46 1PZ -0.00741 0.02132 0.00597 -0.01419 0.00307 47 20 C 1S 0.00022 0.01500 0.02633 -0.05028 0.00724 48 1PX 0.00202 0.01569 0.02821 -0.04893 0.00708 49 1PY 0.00228 0.00006 -0.00045 0.00022 -0.00113 50 1PZ 0.01008 -0.03847 -0.00914 0.02746 -0.00455 51 21 O 1S 0.00212 -0.00107 0.00018 -0.00002 -0.00004 52 1PX 0.00527 -0.00279 -0.00756 0.01304 -0.00164 53 1PY 0.00309 -0.00483 -0.00114 0.00307 -0.00046 54 1PZ -0.01064 0.06130 0.01023 -0.02668 0.00428 55 22 C 1S -0.00124 -0.00429 0.00028 -0.00098 -0.00001 56 1PX -0.00015 0.00372 0.00177 -0.00377 -0.00010 57 1PY 0.00044 -0.00145 0.00034 -0.00088 0.00136 58 1PZ 0.00569 0.01315 -0.00130 0.00495 -0.00267 59 23 O 1S 0.00012 0.00057 -0.00062 0.00069 -0.00041 60 1PX -0.00027 -0.00004 -0.00098 0.00105 -0.00001 61 1PY 0.00162 0.00144 0.00205 -0.00260 0.00032 62 1PZ -0.00703 -0.00830 0.00285 -0.00541 0.00373 16 17 18 19 20 16 1PZ 0.98783 17 5 H 1S 0.04141 0.91580 18 6 H 1S 0.02829 -0.05365 0.89893 19 7 H 1S -0.32422 -0.02851 0.02048 0.90995 20 8 H 1S 0.65696 0.07231 -0.02959 -0.05407 0.90171 21 9 C 1S 0.00264 -0.01602 0.04655 0.00319 0.00162 22 1PX 0.00378 -0.02438 0.06470 0.00317 0.00560 23 1PY 0.00123 -0.01512 0.01958 -0.00368 -0.00396 24 1PZ 0.00474 -0.01606 0.02091 0.00207 0.00070 25 10 C 1S 0.00004 0.00575 0.00744 -0.00541 0.04163 26 1PX -0.01655 0.01118 0.00721 -0.00233 0.02643 27 1PY 0.00003 0.00171 0.00182 0.00373 -0.01557 28 1PZ 0.00031 0.00480 -0.00465 0.00369 0.04714 29 11 H 1S -0.01113 -0.00694 -0.01518 -0.01381 0.00262 30 12 H 1S -0.05114 0.00479 -0.01902 -0.01764 -0.00413 31 13 C 1S -0.01445 -0.00218 0.00159 0.04205 -0.01014 32 1PX 0.00602 0.01947 0.00605 -0.00655 0.00412 33 1PY 0.00926 -0.01702 -0.00041 -0.04847 0.01909 34 1PZ 0.00555 0.01317 0.00135 -0.03564 0.01233 35 14 H 1S 0.01571 0.00798 0.00312 -0.01840 0.00963 36 15 C 1S 0.00802 0.04243 -0.00157 0.01011 0.01121 37 1PX -0.01730 0.00542 -0.00854 0.02546 0.00850 38 1PY 0.01434 -0.00466 0.00721 -0.02322 -0.01116 39 1PZ -0.02999 -0.06624 -0.00078 -0.00138 -0.00174 40 16 H 1S -0.00460 -0.01474 0.00121 0.00677 0.00012 41 17 H 1S -0.01375 0.00748 0.00368 0.01575 0.00705 42 18 H 1S -0.00038 0.01622 -0.00027 0.00041 0.00385 43 19 O 1S 0.00012 -0.00085 0.00209 -0.00015 0.00095 44 1PX -0.00248 -0.00528 0.01345 -0.00218 0.00401 45 1PY 0.00326 -0.00079 0.00487 0.00016 -0.00909 46 1PZ 0.00159 0.00254 -0.00566 -0.00090 -0.00589 47 20 C 1S 0.00779 0.00119 0.00425 -0.00135 -0.01650 48 1PX 0.01094 0.00179 0.00311 -0.00049 -0.01511 49 1PY -0.00140 -0.00007 0.00053 0.00022 -0.00057 50 1PZ -0.00228 0.00259 -0.00363 0.00231 0.01271 51 21 O 1S 0.00022 0.00002 0.00009 0.00010 0.00005 52 1PX -0.00358 -0.00044 -0.00025 -0.00018 0.00383 53 1PY 0.00060 -0.00040 0.00133 0.00018 0.00196 54 1PZ 0.00479 -0.00202 0.00312 -0.00237 -0.01263 55 22 C 1S 0.00033 0.00695 -0.01744 0.00193 0.00199 56 1PX 0.00192 0.00303 -0.00682 0.00172 -0.00022 57 1PY -0.00057 -0.00412 0.01140 -0.00201 -0.00147 58 1PZ 0.00148 -0.00574 0.01294 -0.00056 0.00076 59 23 O 1S -0.00007 -0.00014 -0.00051 0.00058 0.00005 60 1PX -0.00101 -0.00067 -0.00185 0.00078 -0.00040 61 1PY 0.00137 0.00082 -0.00066 -0.00061 -0.00006 62 1PZ -0.00143 0.00449 -0.00811 -0.00099 -0.00138 21 22 23 24 25 21 9 C 1S 1.22536 22 1PX 0.02137 0.96121 23 1PY 0.00635 0.02481 0.93588 24 1PZ -0.04188 0.03139 -0.01108 1.01777 25 10 C 1S 0.20475 -0.08485 -0.37979 0.15020 1.21262 26 1PX 0.10242 0.07612 -0.20858 0.05644 0.01053 27 1PY 0.38204 -0.14701 -0.59104 0.24423 -0.04218 28 1PZ -0.15193 0.06017 0.30661 -0.00441 -0.02807 29 11 H 1S 0.03697 -0.01225 -0.06491 0.02180 -0.02548 30 12 H 1S -0.03200 -0.05494 -0.00209 -0.01784 0.03784 31 13 C 1S -0.02152 -0.01060 0.00927 -0.00607 -0.01045 32 1PX 0.02825 0.03941 0.01417 0.01384 0.00681 33 1PY -0.01057 -0.03904 -0.03500 -0.00342 0.01461 34 1PZ 0.03035 0.03331 0.00068 0.00869 0.01211 35 14 H 1S 0.00799 0.00310 -0.00330 0.00296 0.01743 36 15 C 1S -0.01156 -0.02159 -0.00827 -0.00978 -0.00525 37 1PX 0.00859 -0.01806 0.00484 -0.01306 0.04159 38 1PY -0.00374 0.01893 0.00138 -0.00285 -0.02752 39 1PZ 0.01989 0.04271 0.00682 0.00731 0.01579 40 16 H 1S 0.02463 0.04750 0.01462 0.01253 -0.00086 41 17 H 1S -0.02986 0.01791 0.04231 -0.01699 0.52621 42 18 H 1S 0.51921 -0.11517 0.05262 -0.81231 -0.02447 43 19 O 1S -0.00552 0.01662 0.00346 -0.00455 -0.00296 44 1PX -0.09092 0.12210 -0.09459 -0.08863 -0.07123 45 1PY -0.00174 0.02765 -0.03004 -0.01260 0.07096 46 1PZ 0.04424 -0.04171 0.03220 0.01344 0.01288 47 20 C 1S -0.02801 0.01756 0.01467 -0.02513 0.25066 48 1PX -0.01312 0.00208 0.04505 -0.00835 0.35065 49 1PY -0.00241 -0.00471 -0.03613 -0.00795 -0.03712 50 1PZ -0.00257 0.01130 0.01882 0.00056 -0.08083 51 21 O 1S 0.00532 -0.00351 -0.00843 0.00353 0.00170 52 1PX 0.02895 -0.00437 -0.06365 0.01566 -0.11105 53 1PY 0.01146 -0.00384 -0.01893 0.01037 0.00669 54 1PZ 0.00439 -0.00254 -0.02249 -0.00248 0.03308 55 22 C 1S 0.24713 -0.34464 0.32206 0.25725 -0.02542 56 1PX 0.23544 -0.19609 0.27820 0.23963 0.00458 57 1PY -0.20485 0.26177 -0.16337 -0.21965 0.00507 58 1PZ -0.17498 0.23339 -0.22940 -0.02813 0.01555 59 23 O 1S 0.00292 -0.00570 -0.00705 0.00008 0.00479 60 1PX -0.06791 0.06175 -0.05893 -0.06724 -0.00149 61 1PY 0.06298 -0.07856 0.07622 0.07467 -0.01693 62 1PZ 0.06040 -0.06706 0.06857 0.00551 -0.02826 26 27 28 29 30 26 1PX 0.90759 27 1PY -0.00772 0.98717 28 1PZ 0.01808 0.03713 1.02026 29 11 H 1S -0.04049 0.00419 -0.04141 0.87971 30 12 H 1S 0.01876 0.05645 -0.01805 0.00289 0.87982 31 13 C 1S -0.01226 -0.00079 -0.02456 -0.02673 0.03522 32 1PX 0.00323 -0.01060 -0.00415 0.02212 0.06309 33 1PY 0.02236 0.00385 0.04161 0.02902 0.01458 34 1PZ 0.01484 -0.01330 0.01613 0.03703 -0.00194 35 14 H 1S 0.02388 -0.00223 0.02978 -0.01868 -0.02173 36 15 C 1S -0.00388 -0.00782 0.00250 0.03517 -0.02641 37 1PX 0.04257 -0.00189 0.06293 -0.06036 -0.02175 38 1PY -0.02582 0.01153 -0.05269 -0.00788 0.02438 39 1PZ 0.01091 0.00528 0.02032 0.01664 0.04222 40 16 H 1S 0.00013 0.00292 -0.00407 -0.02123 -0.01794 41 17 H 1S 0.10845 -0.60552 -0.53859 -0.00074 -0.00825 42 18 H 1S -0.00645 -0.03958 0.01486 -0.01752 -0.01528 43 19 O 1S 0.00873 -0.01334 -0.00116 0.00022 -0.00104 44 1PX 0.10155 -0.02459 -0.02543 0.00314 0.00021 45 1PY -0.14862 0.02348 0.04555 -0.00684 -0.00104 46 1PZ -0.03635 -0.00871 -0.00447 -0.00082 0.00347 47 20 C 1S -0.51341 0.04127 0.14094 -0.01148 -0.01061 48 1PX -0.57618 0.04276 0.19239 -0.01704 -0.01278 49 1PY 0.05311 0.08386 -0.01391 -0.00090 0.00318 50 1PZ 0.16217 -0.01159 0.10874 0.00339 0.00025 51 21 O 1S 0.00113 0.01005 0.00151 0.00102 0.00108 52 1PX 0.17352 -0.00833 -0.05378 0.01074 0.01059 53 1PY 0.01377 0.00534 -0.00446 -0.00164 0.00283 54 1PZ -0.04712 0.00091 -0.03352 0.00530 0.00125 55 22 C 1S 0.01575 -0.02897 0.00353 -0.00167 0.00292 56 1PX -0.02672 -0.02337 0.01514 -0.00227 -0.00248 57 1PY -0.00699 -0.00732 -0.00272 -0.00142 0.00089 58 1PZ 0.01588 0.05123 -0.01798 0.00824 -0.00079 59 23 O 1S 0.00116 0.00784 -0.00160 0.00042 0.00190 60 1PX 0.00514 -0.00241 -0.00058 -0.00176 0.00716 61 1PY -0.01033 -0.02806 0.01119 -0.00291 -0.00113 62 1PZ -0.02742 -0.06063 0.03061 -0.00853 0.00092 31 32 33 34 35 31 13 C 1S 1.25015 32 1PX -0.04260 1.01135 33 1PY -0.01184 -0.02559 0.93863 34 1PZ 0.05745 0.02435 -0.01912 1.01403 35 14 H 1S 0.58139 -0.31586 0.06659 0.70667 0.84408 36 15 C 1S 0.29111 0.29066 0.33204 -0.20818 -0.04477 37 1PX -0.28889 0.39986 -0.58809 0.47985 0.03701 38 1PY -0.31882 -0.69370 -0.00086 0.00007 0.05452 39 1PZ 0.23219 0.32810 0.19763 0.03939 -0.03496 40 16 H 1S -0.04512 -0.04440 -0.05041 0.03311 -0.00911 41 17 H 1S 0.04024 -0.01032 -0.05548 -0.03048 -0.01288 42 18 H 1S 0.00994 -0.02419 0.00854 -0.01900 0.00723 43 19 O 1S -0.00099 0.00377 -0.00174 0.00118 -0.00005 44 1PX -0.00483 0.00965 -0.00699 0.00404 -0.00018 45 1PY -0.00103 0.00320 0.00004 0.00296 0.00107 46 1PZ -0.00245 -0.00008 -0.00287 -0.00358 -0.00241 47 20 C 1S -0.00438 0.00272 0.00098 0.00430 0.00381 48 1PX -0.00425 0.00743 0.00022 0.00814 0.00320 49 1PY 0.00033 -0.00545 0.00243 -0.00116 0.00165 50 1PZ 0.00033 -0.00523 0.00306 0.00567 0.00779 51 21 O 1S 0.00001 -0.00001 0.00022 -0.00004 0.00018 52 1PX 0.00226 -0.00408 -0.00015 -0.00545 -0.00113 53 1PY -0.00048 0.00221 -0.00083 0.00038 0.00036 54 1PZ 0.00082 0.00169 -0.00411 -0.00611 -0.00744 55 22 C 1S 0.00735 -0.01761 0.00824 -0.01473 0.00125 56 1PX 0.00879 -0.00903 0.00663 -0.01182 -0.00084 57 1PY -0.00833 0.01443 -0.00536 0.01290 0.00044 58 1PZ 0.01401 -0.03282 0.01999 -0.02124 0.00588 59 23 O 1S -0.00158 0.00625 -0.00326 0.00295 0.00044 60 1PX -0.00435 0.02143 -0.01165 0.01354 0.00024 61 1PY 0.00971 -0.02204 0.01232 -0.01377 0.00007 62 1PZ -0.00730 0.01348 -0.00934 0.00631 -0.00105 36 37 38 39 40 36 15 C 1S 1.24872 37 1PX 0.04434 0.96598 38 1PY 0.05812 0.00090 0.98749 39 1PZ 0.01121 0.01058 0.01857 0.93428 40 16 H 1S 0.58257 0.35113 0.60595 0.33431 0.84481 41 17 H 1S -0.00183 -0.01352 0.01498 -0.00747 0.00959 42 18 H 1S 0.03910 0.00022 -0.01119 -0.05542 -0.01726 43 19 O 1S 0.00087 0.00017 -0.00072 -0.00025 0.00031 44 1PX 0.00540 0.01160 -0.00882 -0.00614 0.00103 45 1PY 0.00145 -0.00763 0.00550 -0.00377 0.00131 46 1PZ -0.00192 0.01326 -0.00712 0.00217 -0.00099 47 20 C 1S 0.00100 -0.00332 0.00218 -0.00013 0.00219 48 1PX 0.00001 -0.00177 0.00053 0.00188 0.00216 49 1PY 0.00072 -0.00001 0.00085 -0.00134 -0.00035 50 1PZ -0.00030 0.01301 -0.00777 0.00213 -0.00079 51 21 O 1S -0.00014 0.00016 0.00005 0.00003 -0.00005 52 1PX -0.00037 0.00115 0.00030 -0.00097 -0.00093 53 1PY -0.00006 0.00047 -0.00103 0.00058 0.00012 54 1PZ 0.00148 -0.01339 0.00770 -0.00298 -0.00015 55 22 C 1S -0.00817 -0.00653 0.00472 0.01479 0.00776 56 1PX -0.00238 -0.02188 0.01051 0.00838 0.00599 57 1PY 0.01129 0.00485 -0.00033 -0.01297 -0.00235 58 1PZ 0.00973 -0.04468 0.02099 -0.01098 -0.00019 59 23 O 1S -0.00219 -0.00020 -0.00076 -0.00058 0.00020 60 1PX 0.00152 -0.00711 0.00771 -0.00908 -0.00148 61 1PY 0.00213 -0.01954 0.01261 0.00466 0.00509 62 1PZ -0.00434 0.03214 -0.01552 0.00355 0.00226 41 42 43 44 45 41 17 H 1S 0.85465 42 18 H 1S -0.02579 0.86658 43 19 O 1S 0.01082 0.00221 1.90162 44 1PX 0.02928 0.03302 -0.22920 1.29706 45 1PY -0.06355 0.00813 0.09236 -0.03926 1.19227 46 1PZ 0.01951 0.01954 0.04832 0.09459 -0.00362 47 20 C 1S -0.03931 0.01974 0.09132 0.15457 -0.43051 48 1PX -0.05204 0.01359 -0.08340 0.04306 0.25398 49 1PY -0.02443 0.00686 0.19572 0.27110 -0.65632 50 1PZ -0.03266 0.00368 0.02001 0.06116 -0.06459 51 21 O 1S -0.00161 -0.00003 0.00427 0.02147 -0.00216 52 1PX 0.01386 -0.00597 0.03875 0.03858 -0.09011 53 1PY -0.00074 -0.00192 -0.07223 -0.08051 0.20929 54 1PZ 0.05494 -0.00512 -0.00895 -0.05461 0.02134 55 22 C 1S 0.05011 -0.03120 0.09180 0.40522 0.20174 56 1PX 0.03160 -0.05126 -0.19690 -0.52792 -0.34806 57 1PY -0.03167 0.04954 -0.08008 -0.36820 -0.04819 58 1PZ -0.02251 -0.04279 0.03653 0.18977 0.05385 59 23 O 1S -0.00171 0.00347 0.00509 0.01515 -0.01240 60 1PX -0.01385 0.04017 0.08065 0.18840 0.09413 61 1PY 0.01530 -0.05544 0.01797 0.09902 0.03562 62 1PZ 0.01504 0.06670 -0.00934 -0.10260 0.00087 46 47 48 49 50 46 1PZ 1.82338 47 20 C 1S -0.04679 1.27816 48 1PX 0.06282 0.05287 0.89020 49 1PY -0.07595 -0.00905 0.03508 0.81413 50 1PZ 0.30898 -0.01416 -0.03923 -0.00828 0.72152 51 21 O 1S -0.00574 0.12652 -0.16460 -0.19466 0.03752 52 1PX -0.06063 0.31263 -0.06310 -0.52888 0.21168 53 1PY 0.02254 0.46657 -0.56610 -0.25239 0.12380 54 1PZ -0.20460 -0.07203 0.20903 0.11637 0.83571 55 22 C 1S -0.07106 -0.00843 -0.01923 0.01907 0.00798 56 1PX 0.18445 -0.02223 -0.03571 0.01981 0.01594 57 1PY 0.01337 -0.00249 0.00002 -0.02745 -0.00995 58 1PZ 0.26011 0.02154 0.02328 0.00930 0.02506 59 23 O 1S -0.01402 0.00291 0.00170 0.00481 -0.00164 60 1PX -0.09531 -0.02881 0.03591 -0.05687 -0.01838 61 1PY 0.07458 -0.03415 0.00853 -0.03902 0.02152 62 1PZ -0.15711 -0.02865 -0.01234 -0.03045 -0.03441 51 52 53 54 55 51 21 O 1S 1.92040 52 1PX -0.15847 1.58505 53 1PY -0.20814 -0.36955 1.35652 54 1PZ 0.03476 -0.04338 0.08515 1.40040 55 22 C 1S 0.00336 0.01814 0.04527 -0.00501 1.27367 56 1PX -0.00204 0.00970 -0.07246 -0.01288 0.03701 57 1PY -0.00573 -0.01949 -0.02435 0.01535 -0.02588 58 1PZ 0.00159 -0.00916 0.00553 -0.04007 -0.02798 59 23 O 1S 0.00081 0.00250 -0.00096 0.00086 0.12722 60 1PX 0.00205 -0.00734 0.05265 0.01265 -0.14505 61 1PY -0.00042 -0.00743 0.02658 -0.02060 -0.53152 62 1PZ -0.00198 0.00055 0.01039 0.03758 -0.14314 56 57 58 59 60 56 1PX 0.79632 57 1PY -0.01882 0.87424 58 1PZ -0.04905 0.06495 0.75286 59 23 O 1S 0.04061 0.24226 0.07572 1.92030 60 1PX 0.42870 -0.23174 0.10458 0.05289 1.76468 61 1PY -0.19585 -0.57267 -0.45345 0.24882 -0.11594 62 1PZ 0.11781 -0.44710 0.66754 0.07159 -0.20239 61 62 61 1PY 1.12704 62 1PZ -0.06637 1.44996 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.21059 2 1PX 0.00000 1.00485 3 1PY 0.00000 0.00000 0.95473 4 1PZ 0.00000 0.00000 0.00000 0.98612 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.20605 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.90605 7 1PY 0.00000 0.99554 8 1PZ 0.00000 0.00000 0.95312 9 3 C 1S 0.00000 0.00000 0.00000 1.20852 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94550 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97920 12 1PZ 0.00000 0.93968 13 4 C 1S 0.00000 0.00000 1.22308 14 1PX 0.00000 0.00000 0.00000 0.95030 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99456 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98783 17 5 H 1S 0.00000 0.91580 18 6 H 1S 0.00000 0.00000 0.89893 19 7 H 1S 0.00000 0.00000 0.00000 0.90995 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.90171 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.22536 22 1PX 0.00000 0.96121 23 1PY 0.00000 0.00000 0.93588 24 1PZ 0.00000 0.00000 0.00000 1.01777 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.21262 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.90759 27 1PY 0.00000 0.98717 28 1PZ 0.00000 0.00000 1.02026 29 11 H 1S 0.00000 0.00000 0.00000 0.87971 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87982 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.25015 32 1PX 0.00000 1.01135 33 1PY 0.00000 0.00000 0.93863 34 1PZ 0.00000 0.00000 0.00000 1.01403 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.84408 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 C 1S 1.24872 37 1PX 0.00000 0.96598 38 1PY 0.00000 0.00000 0.98749 39 1PZ 0.00000 0.00000 0.00000 0.93428 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84481 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.85465 42 18 H 1S 0.00000 0.86658 43 19 O 1S 0.00000 0.00000 1.90162 44 1PX 0.00000 0.00000 0.00000 1.29706 45 1PY 0.00000 0.00000 0.00000 0.00000 1.19227 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.82338 47 20 C 1S 0.00000 1.27816 48 1PX 0.00000 0.00000 0.89020 49 1PY 0.00000 0.00000 0.00000 0.81413 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.72152 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 O 1S 1.92040 52 1PX 0.00000 1.58505 53 1PY 0.00000 0.00000 1.35652 54 1PZ 0.00000 0.00000 0.00000 1.40040 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 1.27367 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 0.79632 57 1PY 0.00000 0.87424 58 1PZ 0.00000 0.00000 0.75286 59 23 O 1S 0.00000 0.00000 0.00000 1.92030 60 1PX 0.00000 0.00000 0.00000 0.00000 1.76468 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 1PY 1.12704 62 1PZ 0.00000 1.44996 Gross orbital populations: 1 1 1 C 1S 1.21059 2 1PX 1.00485 3 1PY 0.95473 4 1PZ 0.98612 5 2 C 1S 1.20605 6 1PX 0.90605 7 1PY 0.99554 8 1PZ 0.95312 9 3 C 1S 1.20852 10 1PX 0.94550 11 1PY 0.97920 12 1PZ 0.93968 13 4 C 1S 1.22308 14 1PX 0.95030 15 1PY 0.99456 16 1PZ 0.98783 17 5 H 1S 0.91580 18 6 H 1S 0.89893 19 7 H 1S 0.90995 20 8 H 1S 0.90171 21 9 C 1S 1.22536 22 1PX 0.96121 23 1PY 0.93588 24 1PZ 1.01777 25 10 C 1S 1.21262 26 1PX 0.90759 27 1PY 0.98717 28 1PZ 1.02026 29 11 H 1S 0.87971 30 12 H 1S 0.87982 31 13 C 1S 1.25015 32 1PX 1.01135 33 1PY 0.93863 34 1PZ 1.01403 35 14 H 1S 0.84408 36 15 C 1S 1.24872 37 1PX 0.96598 38 1PY 0.98749 39 1PZ 0.93428 40 16 H 1S 0.84481 41 17 H 1S 0.85465 42 18 H 1S 0.86658 43 19 O 1S 1.90162 44 1PX 1.29706 45 1PY 1.19227 46 1PZ 1.82338 47 20 C 1S 1.27816 48 1PX 0.89020 49 1PY 0.81413 50 1PZ 0.72152 51 21 O 1S 1.92040 52 1PX 1.58505 53 1PY 1.35652 54 1PZ 1.40040 55 22 C 1S 1.27367 56 1PX 0.79632 57 1PY 0.87424 58 1PZ 0.75286 59 23 O 1S 1.92030 60 1PX 1.76468 61 1PY 1.12704 62 1PZ 1.44996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.060764 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.072901 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155760 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.915802 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898932 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909950 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901706 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.127634 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879706 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879823 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.214156 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844084 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136465 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844810 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854648 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866580 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.214336 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.704009 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.262363 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.697079 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261977 Mulliken charges: 1 1 C -0.156298 2 C -0.060764 3 C -0.072901 4 C -0.155760 5 H 0.084198 6 H 0.101068 7 H 0.090050 8 H 0.098294 9 C -0.140216 10 C -0.127634 11 H 0.120294 12 H 0.120177 13 C -0.214156 14 H 0.155916 15 C -0.136465 16 H 0.155190 17 H 0.145352 18 H 0.133420 19 O -0.214336 20 C 0.295991 21 O -0.262363 22 C 0.302921 23 O -0.261977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028969 2 C 0.059413 3 C 0.047392 4 C 0.032584 9 C -0.006796 10 C 0.017718 13 C -0.058240 15 C 0.018725 19 O -0.214336 20 C 0.295991 21 O -0.262363 22 C 0.302921 23 O -0.261977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3591 Y= -1.3381 Z= -1.5084 Tot= 4.8029 N-N= 4.761270640099D+02 E-N=-8.539933909772D+02 KE=-4.731386856957D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.597074 -1.474892 2 O -1.452745 -1.266467 3 O -1.418441 -1.202693 4 O -1.359025 -1.133539 5 O -1.225573 -1.117814 6 O -1.201811 -1.121906 7 O -1.180977 -1.107691 8 O -0.966609 -0.883585 9 O -0.904127 -0.840539 10 O -0.861041 -0.818344 11 O -0.833687 -0.770958 12 O -0.807257 -0.750522 13 O -0.699603 -0.659245 14 O -0.684416 -0.656344 15 O -0.670567 -0.620522 16 O -0.644471 -0.613930 17 O -0.620773 -0.575059 18 O -0.610489 -0.557540 19 O -0.589656 -0.550772 20 O -0.561048 -0.518080 21 O -0.546094 -0.510705 22 O -0.545022 -0.514018 23 O -0.538264 -0.514212 24 O -0.518908 -0.501246 25 O -0.505544 -0.482915 26 O -0.501207 -0.480786 27 O -0.487434 -0.483904 28 O -0.464181 -0.447186 29 O -0.461245 -0.424669 30 O -0.442571 -0.433365 31 O -0.437665 -0.446634 32 O -0.426368 -0.396496 33 O -0.420880 -0.395480 34 O -0.369833 -0.384878 35 V 0.000557 -0.274472 36 V 0.013987 -0.270926 37 V 0.018124 -0.267573 38 V 0.041198 -0.255131 39 V 0.066144 -0.246350 40 V 0.088895 -0.207865 41 V 0.096165 -0.230593 42 V 0.102211 -0.233899 43 V 0.116327 -0.239831 44 V 0.118048 -0.216563 45 V 0.120888 -0.248335 46 V 0.123465 -0.238805 47 V 0.129453 -0.243308 48 V 0.133409 -0.252730 49 V 0.142712 -0.273812 50 V 0.147560 -0.250876 51 V 0.153290 -0.247293 52 V 0.153370 -0.267968 53 V 0.160185 -0.231845 54 V 0.164549 -0.264234 55 V 0.166693 -0.235337 56 V 0.168656 -0.262956 57 V 0.170407 -0.169429 58 V 0.173469 -0.251478 59 V 0.183065 -0.214309 60 V 0.194714 -0.190456 61 V 0.207986 -0.099970 62 V 0.213383 -0.093774 Total kinetic energy from orbitals=-4.731386856957D+01 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 0.018399596 0.044936837 0.020287513 2 6 0.017921032 0.023950859 0.021128052 3 6 0.002505134 -0.018562881 0.033574258 4 6 0.031208696 -0.022906584 -0.023092215 5 1 -0.012675525 -0.001352779 -0.035960798 6 1 -0.020206237 -0.018695422 0.019808330 7 1 -0.017976886 0.019158883 -0.020887765 8 1 -0.014159909 0.001892802 0.033325418 9 6 0.008971775 -0.007263880 0.030409834 10 6 0.038576689 -0.001361652 0.010497328 11 1 -0.000594629 0.033552963 0.001614451 12 1 0.004616274 -0.032856538 0.002358652 13 6 -0.032350157 -0.012309785 -0.012171713 14 1 0.001128548 0.015842991 0.009792929 15 6 0.003259246 0.014452757 -0.033566160 16 1 0.007705472 -0.015016460 0.007610797 17 1 -0.016356245 0.003593435 -0.033534695 18 1 -0.002091500 -0.022660721 -0.026920331 19 8 -0.066873999 0.000129035 0.012759196 20 6 0.013357019 0.050501673 -0.021361709 21 8 0.011435086 -0.077163388 0.039574099 22 6 0.034389686 -0.038614717 0.026637192 23 8 -0.010189166 0.060752573 -0.061882664 ------------------------------------------------------------------- Cartesian Forces: Max 0.077163388 RMS 0.026938127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084451393 RMS 0.015357312 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 --- 0.00439 0.00522 0.00559 0.00712 0.00832 Eigenvalues --- 0.00887 0.01378 0.01702 0.02248 0.02948 Eigenvalues --- 0.03163 0.03940 0.04268 0.04517 0.04618 Eigenvalues --- 0.04909 0.05060 0.05168 0.05231 0.05337 Eigenvalues --- 0.05875 0.06852 0.06894 0.07077 0.07566 Eigenvalues --- 0.07700 0.08439 0.08630 0.09414 0.10462 Eigenvalues --- 0.11945 0.15956 0.15998 0.16031 0.18171 Eigenvalues --- 0.21237 0.22913 0.24540 0.24928 0.25000 Eigenvalues --- 0.25000 0.25887 0.26105 0.27977 0.28142 Eigenvalues --- 0.28980 0.30244 0.30539 0.35466 0.36610 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.47715 0.80209 0.80209 RFO step: Lambda=-8.34039332D-02 EMin= 4.38984153D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.04382699 RMS(Int)= 0.00141064 Iteration 2 RMS(Cart)= 0.00161698 RMS(Int)= 0.00028432 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00028431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84109 0.02246 0.00000 0.04621 0.04642 2.88751 R2 2.94520 -0.00538 0.00000 -0.01515 -0.01512 2.93007 R3 2.02201 0.03700 0.00000 0.05998 0.05998 2.08199 R4 2.02201 0.03349 0.00000 0.05429 0.05429 2.07630 R5 2.94813 -0.00165 0.00000 -0.00742 -0.00749 2.94064 R6 2.02201 0.03324 0.00000 0.05388 0.05388 2.07589 R7 2.90773 -0.01375 0.00000 -0.02953 -0.02928 2.87846 R8 2.95301 -0.00319 0.00000 -0.01260 -0.01281 2.94020 R9 2.83751 0.02470 0.00000 0.05405 0.05392 2.89142 R10 2.02201 0.03358 0.00000 0.05444 0.05444 2.07645 R11 2.91428 -0.01501 0.00000 -0.03383 -0.03395 2.88033 R12 2.02201 0.03285 0.00000 0.05325 0.05325 2.07525 R13 2.02201 0.03570 0.00000 0.05787 0.05787 2.07988 R14 2.86583 0.01755 0.00000 0.04800 0.04739 2.91322 R15 2.02201 0.03493 0.00000 0.05662 0.05662 2.07863 R16 2.88629 -0.00417 0.00000 -0.00462 -0.00494 2.88135 R17 2.02201 0.03553 0.00000 0.05759 0.05759 2.07960 R18 2.90291 -0.01369 0.00000 -0.02721 -0.02732 2.87559 R19 2.02201 0.01444 0.00000 0.02340 0.02340 2.04541 R20 2.56556 0.00015 0.00000 -0.00148 -0.00120 2.56437 R21 2.02201 0.01427 0.00000 0.02313 0.02313 2.04514 R22 2.75601 -0.05095 0.00000 -0.08952 -0.08904 2.66697 R23 2.74366 -0.04663 0.00000 -0.07844 -0.07800 2.66567 R24 2.37803 -0.08445 0.00000 -0.07045 -0.07045 2.30758 R25 2.37803 -0.08297 0.00000 -0.06921 -0.06921 2.30882 A1 1.82669 0.00325 0.00000 0.02391 0.02370 1.85039 A2 1.85537 0.00129 0.00000 0.00977 0.01003 1.86540 A3 2.01314 -0.00123 0.00000 -0.01228 -0.01223 2.00091 A4 1.97181 -0.00280 0.00000 -0.02104 -0.02100 1.95081 A5 1.89686 -0.00111 0.00000 -0.00113 -0.00118 1.89568 A6 1.90133 0.00053 0.00000 0.00018 0.00007 1.90139 A7 1.85809 -0.00204 0.00000 -0.00747 -0.00741 1.85068 A8 1.97242 0.00743 0.00000 0.01973 0.01974 1.99216 A9 1.91541 -0.00795 0.00000 -0.01745 -0.01764 1.89777 A10 1.92297 -0.00504 0.00000 -0.01259 -0.01254 1.91043 A11 1.84828 0.00489 0.00000 0.00895 0.00886 1.85713 A12 1.94082 0.00232 0.00000 0.00738 0.00760 1.94842 A13 1.88522 -0.00399 0.00000 -0.01213 -0.01204 1.87318 A14 1.92469 -0.00073 0.00000 -0.00403 -0.00393 1.92076 A15 1.83219 -0.00076 0.00000 -0.00509 -0.00517 1.82702 A16 1.96254 0.00442 0.00000 0.01420 0.01421 1.97674 A17 1.91128 0.00029 0.00000 0.00459 0.00413 1.91541 A18 1.94260 0.00027 0.00000 0.00071 0.00089 1.94349 A19 1.90819 0.00301 0.00000 0.00164 0.00125 1.90944 A20 1.88396 0.00326 0.00000 0.01728 0.01759 1.90154 A21 1.93791 -0.00450 0.00000 -0.01562 -0.01565 1.92227 A22 1.98713 -0.00228 0.00000 -0.00934 -0.00929 1.97785 A23 1.83420 -0.00010 0.00000 0.00584 0.00595 1.84015 A24 1.91300 0.00029 0.00000 -0.00115 -0.00115 1.91184 A25 1.93892 -0.00239 0.00000 -0.01296 -0.01304 1.92588 A26 1.94972 0.00130 0.00000 0.00855 0.00859 1.95831 A27 1.92904 0.01033 0.00000 0.02788 0.02831 1.95735 A28 1.92892 0.00244 0.00000 0.00738 0.00759 1.93651 A29 1.78724 -0.00832 0.00000 -0.01234 -0.01284 1.77440 A30 1.92378 -0.00404 0.00000 -0.02029 -0.02043 1.90335 A31 1.83474 -0.00047 0.00000 0.01316 0.01305 1.84779 A32 1.85071 -0.00009 0.00000 0.00623 0.00620 1.85691 A33 2.00750 0.00581 0.00000 0.00282 0.00315 2.01065 A34 2.02475 0.00154 0.00000 -0.00638 -0.00630 2.01845 A35 1.77704 -0.00531 0.00000 -0.00480 -0.00533 1.77171 A36 1.97014 -0.00115 0.00000 -0.01000 -0.00992 1.96021 A37 2.17095 -0.00959 0.00000 -0.03095 -0.03081 2.14014 A38 1.93965 0.00491 0.00000 0.01912 0.01861 1.95826 A39 2.17248 0.00471 0.00000 0.01212 0.01227 2.18475 A40 1.93262 0.00591 0.00000 0.02346 0.02316 1.95578 A41 2.17434 -0.01021 0.00000 -0.03344 -0.03342 2.14092 A42 2.17609 0.00434 0.00000 0.01036 0.01038 2.18647 A43 1.79269 0.02713 0.00000 0.05416 0.05494 1.84763 A44 1.96776 -0.00400 0.00000 -0.00601 -0.00615 1.96161 A45 2.15767 0.02908 0.00000 0.06300 0.06292 2.22059 A46 2.15776 -0.02507 0.00000 -0.05696 -0.05700 2.10076 A47 1.93205 -0.00676 0.00000 -0.00876 -0.00891 1.92314 A48 2.17555 0.03490 0.00000 0.07420 0.07423 2.24978 A49 2.17559 -0.02815 0.00000 -0.06547 -0.06542 2.11017 D1 -1.29038 -0.00321 0.00000 -0.00469 -0.00503 -1.29541 D2 2.87953 -0.00004 0.00000 0.00411 0.00380 2.88333 D3 0.70237 -0.00243 0.00000 -0.00663 -0.00694 0.69543 D4 0.80048 -0.00422 0.00000 -0.01251 -0.01253 0.78795 D5 -1.31280 -0.00105 0.00000 -0.00371 -0.00370 -1.31650 D6 2.79322 -0.00344 0.00000 -0.01445 -0.01443 2.77879 D7 2.90961 -0.00338 0.00000 -0.01284 -0.01286 2.89675 D8 0.79633 -0.00021 0.00000 -0.00404 -0.00404 0.79230 D9 -1.38083 -0.00260 0.00000 -0.01477 -0.01477 -1.39560 D10 0.47065 -0.00401 0.00000 -0.02023 -0.02034 0.45032 D11 2.64077 -0.00282 0.00000 -0.01954 -0.01955 2.62122 D12 -1.54522 -0.00309 0.00000 -0.01936 -0.01937 -1.56459 D13 -1.54036 -0.00610 0.00000 -0.03573 -0.03569 -1.57605 D14 0.62976 -0.00491 0.00000 -0.03505 -0.03491 0.59485 D15 2.72695 -0.00518 0.00000 -0.03487 -0.03473 2.69222 D16 2.63046 -0.00418 0.00000 -0.02150 -0.02162 2.60884 D17 -1.48261 -0.00299 0.00000 -0.02082 -0.02083 -1.50344 D18 0.61458 -0.00326 0.00000 -0.02064 -0.02065 0.59393 D19 0.81697 -0.00167 0.00000 -0.00044 -0.00028 0.81669 D20 -1.34574 -0.00402 0.00000 -0.00673 -0.00674 -1.35248 D21 2.78860 -0.00717 0.00000 -0.00671 -0.00725 2.78135 D22 2.96160 0.00312 0.00000 0.01147 0.01174 2.97333 D23 0.79889 0.00076 0.00000 0.00518 0.00528 0.80416 D24 -1.34995 -0.00238 0.00000 0.00521 0.00476 -1.34520 D25 -1.22109 0.00605 0.00000 0.01875 0.01917 -1.20192 D26 2.89939 0.00369 0.00000 0.01245 0.01271 2.91210 D27 0.75055 0.00055 0.00000 0.01248 0.01219 0.76274 D28 -1.33112 0.01109 0.00000 0.06465 0.06435 -1.26677 D29 1.82764 0.00834 0.00000 0.04069 0.04060 1.86824 D30 0.66791 0.00749 0.00000 0.05232 0.05193 0.71984 D31 -2.45651 0.00474 0.00000 0.02836 0.02818 -2.42833 D32 2.75674 0.00567 0.00000 0.04666 0.04643 2.80318 D33 -0.36768 0.00292 0.00000 0.02270 0.02268 -0.34500 D34 0.78535 0.00163 0.00000 0.00837 0.00840 0.79375 D35 -1.32307 -0.00320 0.00000 -0.00872 -0.00880 -1.33187 D36 2.86658 -0.00220 0.00000 -0.00591 -0.00606 2.86052 D37 2.93629 0.00403 0.00000 0.01549 0.01565 2.95195 D38 0.82788 -0.00080 0.00000 -0.00161 -0.00155 0.82633 D39 -1.26565 0.00021 0.00000 0.00121 0.00119 -1.26446 D40 -1.25278 0.00353 0.00000 0.01127 0.01170 -1.24108 D41 2.92199 -0.00130 0.00000 -0.00583 -0.00550 2.91649 D42 0.82845 -0.00030 0.00000 -0.00301 -0.00276 0.82569 D43 -1.27229 -0.00138 0.00000 0.00111 0.00098 -1.27130 D44 0.88128 0.00012 0.00000 0.00379 0.00384 0.88511 D45 3.07158 0.00254 0.00000 -0.00242 -0.00207 3.06951 D46 2.88312 -0.00054 0.00000 0.00544 0.00524 2.88836 D47 -1.24650 0.00095 0.00000 0.00811 0.00810 -1.23841 D48 0.94380 0.00338 0.00000 0.00191 0.00219 0.94599 D49 0.71387 -0.00424 0.00000 -0.00897 -0.00937 0.70450 D50 2.86743 -0.00274 0.00000 -0.00629 -0.00651 2.86092 D51 -1.22545 -0.00032 0.00000 -0.01250 -0.01242 -1.23787 D52 -2.42991 0.00411 0.00000 0.02811 0.02796 -2.40196 D53 0.69708 0.00663 0.00000 0.04991 0.04975 0.74683 D54 1.83308 0.00900 0.00000 0.04269 0.04268 1.87576 D55 -1.32311 0.01152 0.00000 0.06448 0.06447 -1.25864 D56 -0.34776 0.00293 0.00000 0.02063 0.02065 -0.32710 D57 2.77924 0.00545 0.00000 0.04242 0.04245 2.82168 D58 0.43951 -0.00397 0.00000 -0.02136 -0.02145 0.41805 D59 -1.59840 -0.00439 0.00000 -0.03457 -0.03459 -1.63299 D60 2.53870 -0.00002 0.00000 -0.01504 -0.01505 2.52365 D61 2.61401 -0.00225 0.00000 -0.01429 -0.01431 2.59970 D62 0.57610 -0.00267 0.00000 -0.02750 -0.02745 0.54865 D63 -1.56998 0.00170 0.00000 -0.00797 -0.00791 -1.57789 D64 -1.62012 -0.01030 0.00000 -0.04109 -0.04140 -1.66153 D65 2.62516 -0.01072 0.00000 -0.05430 -0.05454 2.57062 D66 0.47907 -0.00635 0.00000 -0.03477 -0.03500 0.44407 D67 -2.62214 0.01084 0.00000 0.05333 0.05368 -2.56846 D68 0.51725 0.00789 0.00000 0.04048 0.04031 0.55756 D69 -0.55551 0.00821 0.00000 0.04420 0.04410 -0.51141 D70 2.58387 0.00526 0.00000 0.03135 0.03074 2.61461 D71 1.49721 0.00482 0.00000 0.03721 0.03751 1.53472 D72 -1.64659 0.00187 0.00000 0.02437 0.02415 -1.62244 D73 1.67356 0.00126 0.00000 0.03269 0.03269 1.70626 D74 -1.46667 -0.00138 0.00000 0.00891 0.00829 -1.45838 D75 -0.29982 0.00250 0.00000 0.01877 0.01909 -0.28073 D76 2.84313 -0.00013 0.00000 -0.00500 -0.00532 2.83781 D77 -2.48269 0.00478 0.00000 0.03523 0.03549 -2.44720 D78 0.66026 0.00214 0.00000 0.01146 0.01109 0.67134 D79 0.47431 -0.00359 0.00000 -0.05077 -0.05173 0.42257 D80 -2.68447 -0.00101 0.00000 -0.02730 -0.02776 -2.71223 D81 -2.68190 -0.00121 0.00000 -0.02939 -0.02971 -2.71161 D82 0.44251 0.00137 0.00000 -0.00592 -0.00573 0.43677 D83 -0.03082 -0.00063 0.00000 0.00178 0.00161 -0.02921 D84 3.10942 0.00206 0.00000 0.02566 0.02423 3.13365 D85 0.36318 0.00011 0.00000 -0.01786 -0.01825 0.34494 D86 -2.77620 0.00297 0.00000 -0.00522 -0.00633 -2.78253 Item Value Threshold Converged? Maximum Force 0.084451 0.000450 NO RMS Force 0.015357 0.000300 NO Maximum Displacement 0.231093 0.001800 NO RMS Displacement 0.043667 0.001200 NO Predicted change in Energy=-4.505171D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.431859 0.445672 -0.236033 2 6 0 -3.007069 -0.005579 0.082006 3 6 0 -3.058113 2.565766 -0.022049 4 6 0 -4.485838 1.959006 0.097196 5 1 0 -4.594986 0.257457 -1.309251 6 1 0 -5.214337 -0.068223 0.339161 7 1 0 -5.220248 2.443000 -0.560364 8 1 0 -4.779499 2.105437 1.147766 9 6 0 -2.112868 0.556863 -1.060612 10 6 0 -2.446310 2.039132 -1.321852 11 1 0 -3.110170 3.662540 0.019851 12 1 0 -2.883504 -1.095547 0.140577 13 6 0 -2.297153 2.000255 1.171406 14 1 0 -1.631000 2.601414 1.776715 15 6 0 -2.550867 0.681003 1.362892 16 1 0 -2.454850 0.156332 2.304563 17 1 0 -3.187473 2.228387 -2.112996 18 1 0 -2.198085 -0.034221 -1.984340 19 8 0 -0.027124 1.740021 -1.281885 20 6 0 -1.075623 2.602361 -1.667618 21 8 0 -0.831340 3.656338 -2.233824 22 6 0 -0.645273 0.637831 -0.655077 23 8 0 -0.017830 -0.085721 0.103553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528006 0.000000 3 C 2.535304 2.573955 0.000000 4 C 1.550528 2.458980 1.555884 0.000000 5 H 1.101740 2.127502 3.057312 2.210266 0.000000 6 H 1.098730 2.223080 3.423108 2.167698 1.790789 7 H 2.171651 3.362490 2.231521 1.098177 2.393403 8 H 2.188737 2.955290 2.131559 1.100625 3.079935 9 C 2.463739 1.556120 2.451079 2.989567 2.512443 10 C 2.767765 2.542855 1.530076 2.485919 2.791296 11 H 3.487202 3.670094 1.098808 2.190998 3.945349 12 H 2.216888 1.098512 3.669080 3.449587 2.619502 13 C 2.992420 2.390427 1.524204 2.438436 3.804081 14 H 4.067332 3.400296 2.296405 3.373955 4.878784 15 C 2.479934 1.523215 2.393260 2.641854 3.390894 16 H 3.232168 2.295848 3.403296 3.499574 4.201197 17 H 2.872204 3.137066 2.121937 2.577453 2.551795 18 H 2.876912 2.219248 3.369001 3.679614 2.507180 19 O 4.708591 3.713137 3.384661 4.672253 4.802510 20 C 4.238521 3.686871 2.576723 3.893333 4.244162 21 O 5.221425 4.848351 3.322621 4.655099 5.154828 22 C 3.814545 2.556432 3.152689 4.130539 4.021549 23 O 4.458850 2.990390 4.036022 4.913659 4.802514 6 7 8 9 10 6 H 0.000000 7 H 2.667474 0.000000 8 H 2.359602 1.796083 0.000000 9 C 3.459653 3.669274 3.792879 0.000000 10 C 3.855111 2.904773 3.398114 1.541607 0.000000 11 H 4.295121 2.505266 2.546257 3.436166 2.208241 12 H 2.554919 4.298023 3.854286 2.183390 3.486553 13 C 3.671674 3.426301 2.484686 2.664440 2.498018 14 H 4.694020 4.285993 3.248787 3.530271 3.253000 15 C 2.950159 3.732177 2.653694 2.465892 3.010531 16 H 3.395291 4.591741 3.246719 3.406138 4.086061 17 H 3.923731 2.566885 3.630734 2.248617 1.100477 18 H 3.807570 4.159063 4.588237 1.099962 2.190731 19 O 5.727539 5.289925 5.349934 2.408143 2.437934 20 C 5.318658 4.292939 4.678891 2.372424 1.521697 21 O 6.301053 4.851307 5.424795 3.553237 2.460727 22 C 4.728991 4.919146 4.742988 1.524746 2.377386 23 O 5.201874 5.822403 5.344628 2.481407 3.527647 11 12 13 14 15 11 H 0.000000 12 H 4.765012 0.000000 13 C 2.179511 3.315177 0.000000 14 H 2.529922 4.232403 1.082383 0.000000 15 C 3.317551 2.181932 1.357005 2.169190 0.000000 16 H 4.235900 2.536490 2.170015 2.633586 1.082240 17 H 2.571343 4.027347 3.410573 4.206139 3.857650 18 H 4.302874 2.472142 3.756014 4.627493 3.440925 19 O 3.859503 4.268811 3.352520 3.559417 3.806001 20 C 2.847966 4.495834 3.148766 3.488822 3.879685 21 O 3.205020 5.694697 4.060396 4.223357 4.974511 22 C 3.959811 2.940636 2.814417 3.277336 2.775851 23 O 4.859942 3.038619 3.269085 3.552814 2.930883 16 17 18 19 20 16 H 0.000000 17 H 4.934062 0.000000 18 H 4.300805 2.472819 0.000000 19 O 4.611348 3.304096 2.890406 0.000000 20 C 4.864519 2.190463 2.883019 1.411301 0.000000 21 O 5.956743 2.757718 3.943408 2.285875 1.221119 22 C 3.502267 3.334392 2.151701 1.410610 2.251626 23 O 3.292735 4.507196 3.019182 2.291912 3.388474 21 22 23 21 O 0.000000 22 C 3.411517 0.000000 23 O 4.486439 1.221774 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 2.335225 -0.230724 -0.942940 2 6 0 1.405685 0.924540 -0.573990 3 6 0 0.656134 -1.181844 0.701381 4 6 0 2.091758 -1.332277 0.120751 5 1 0 2.044822 -0.565355 -1.951663 6 1 0 3.403988 0.024118 -0.945624 7 1 0 2.275911 -2.314547 -0.334472 8 1 0 2.769935 -1.189843 0.975832 9 6 0 -0.026787 0.469116 -0.976636 10 6 0 -0.292607 -0.965691 -0.479424 11 1 0 0.400819 -2.061969 1.307658 12 1 0 1.643822 1.871274 -1.077689 13 6 0 0.714273 0.080878 1.553056 14 1 0 0.249506 0.148884 2.528207 15 6 0 1.397391 1.081063 0.941139 16 1 0 1.892087 1.900316 1.446454 17 1 0 -0.077349 -1.767645 -1.201631 18 1 0 -0.198892 0.548165 -2.060171 19 8 0 -2.231321 0.435300 -0.008112 20 6 0 -1.769325 -0.893594 -0.119328 21 8 0 -2.536098 -1.829527 0.045658 22 6 0 -1.107501 1.255052 -0.242326 23 8 0 -1.086347 2.415163 0.140329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3446877 0.8958143 0.6804942 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.9919454883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_Product_AM1_Opt_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999469 -0.012161 -0.003998 -0.029967 Ang= -3.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.123625301323 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 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 0.013090968 0.024201135 0.009795041 2 6 0.004484962 0.013527948 0.008558011 3 6 0.003482207 -0.010093037 0.010727127 4 6 0.014685787 -0.013915061 -0.012777128 5 1 -0.007282513 0.000426052 -0.011445155 6 1 -0.004045513 -0.008810964 0.007309617 7 1 -0.004198645 0.008289471 -0.007674293 8 1 -0.009122307 0.000536654 0.011098966 9 6 -0.002140286 -0.001339628 0.015152747 10 6 0.010664412 -0.004569208 0.013762625 11 1 0.001575516 0.011603307 -0.001934051 12 1 -0.001085692 -0.011318599 0.001371632 13 6 -0.016990073 -0.011355620 -0.006435633 14 1 -0.004217443 0.008715243 0.006820199 15 6 0.004277535 0.011489556 -0.019230162 16 1 0.008043441 -0.008358755 0.001466872 17 1 -0.002267610 -0.001138691 -0.014195498 18 1 -0.002728552 -0.008987128 -0.008226429 19 8 -0.018091344 0.004070604 0.006601712 20 6 -0.008149166 0.008933218 -0.000879412 21 8 0.012961001 -0.007555125 0.003573519 22 6 -0.002467658 -0.014936768 -0.000990381 23 8 0.009520972 0.010585394 -0.012449924 ------------------------------------------------------------------- Cartesian Forces: Max 0.024201135 RMS 0.009650928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020253105 RMS 0.005176619 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.25D-02 DEPred=-4.51D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 5.0454D-01 1.1549D+00 Trust test= 9.42D-01 RLast= 3.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.00513 0.00542 0.00714 0.00858 Eigenvalues --- 0.00875 0.01397 0.01719 0.02213 0.02932 Eigenvalues --- 0.03158 0.03896 0.04236 0.04480 0.04591 Eigenvalues --- 0.04988 0.05043 0.05189 0.05257 0.05346 Eigenvalues --- 0.05893 0.06805 0.06955 0.07271 0.07573 Eigenvalues --- 0.07785 0.08391 0.08693 0.09397 0.10576 Eigenvalues --- 0.11991 0.15923 0.16000 0.16150 0.18254 Eigenvalues --- 0.21408 0.22088 0.23153 0.24692 0.24954 Eigenvalues --- 0.25011 0.25975 0.26213 0.27997 0.28094 Eigenvalues --- 0.29017 0.30400 0.30986 0.35964 0.36600 Eigenvalues --- 0.37176 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39413 Eigenvalues --- 0.47874 0.80182 0.92796 RFO step: Lambda=-1.98700448D-02 EMin= 4.20868817D-03 Quartic linear search produced a step of 0.54460. Iteration 1 RMS(Cart)= 0.08224676 RMS(Int)= 0.00428993 Iteration 2 RMS(Cart)= 0.00526297 RMS(Int)= 0.00137662 Iteration 3 RMS(Cart)= 0.00001172 RMS(Int)= 0.00137659 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88751 0.00206 0.02528 -0.01661 0.00926 2.89677 R2 2.93007 -0.00963 -0.00824 -0.04144 -0.04902 2.88105 R3 2.08199 0.01215 0.03267 -0.00012 0.03255 2.11453 R4 2.07630 0.01083 0.02957 -0.00076 0.02881 2.10511 R5 2.94064 -0.00763 -0.00408 -0.03998 -0.04401 2.89663 R6 2.07589 0.01118 0.02934 0.00088 0.03022 2.10611 R7 2.87846 -0.00912 -0.01594 -0.02238 -0.03803 2.84042 R8 2.94020 -0.00427 -0.00698 -0.02276 -0.02999 2.91020 R9 2.89142 0.00144 0.02936 -0.02259 0.00620 2.89762 R10 2.07645 0.01143 0.02965 0.00140 0.03104 2.10749 R11 2.88033 -0.00823 -0.01849 -0.01899 -0.03773 2.84260 R12 2.07525 0.01106 0.02900 0.00089 0.02989 2.10514 R13 2.07988 0.01310 0.03152 0.00503 0.03654 2.11642 R14 2.91322 0.00579 0.02581 -0.00055 0.02347 2.93669 R15 2.07863 0.01195 0.03084 0.00167 0.03250 2.11113 R16 2.88135 -0.00046 -0.00269 0.00634 0.00236 2.88371 R17 2.07960 0.01154 0.03136 -0.00062 0.03075 2.11035 R18 2.87559 -0.00236 -0.01488 0.00503 -0.01004 2.86555 R19 2.04541 0.00606 0.01274 0.00489 0.01763 2.06304 R20 2.56437 -0.00452 -0.00065 -0.01304 -0.01352 2.55084 R21 2.04514 0.00604 0.01260 0.00503 0.01763 2.06276 R22 2.66697 -0.01381 -0.04849 0.01136 -0.03553 2.63144 R23 2.66567 -0.01013 -0.04248 0.02367 -0.01751 2.64816 R24 2.30758 -0.00559 -0.03837 0.03887 0.00051 2.30809 R25 2.30882 -0.00911 -0.03769 0.03172 -0.00598 2.30284 A1 1.85039 0.00300 0.01291 0.03349 0.04438 1.89477 A2 1.86540 0.00077 0.00546 0.00525 0.01151 1.87691 A3 2.00091 -0.00244 -0.00666 -0.02937 -0.03587 1.96504 A4 1.95081 -0.00231 -0.01144 -0.02352 -0.03411 1.91670 A5 1.89568 0.00073 -0.00064 0.02188 0.02173 1.91741 A6 1.90139 0.00016 0.00004 -0.00862 -0.00898 1.89241 A7 1.85068 -0.00102 -0.00404 -0.00638 -0.01039 1.84029 A8 1.99216 0.00199 0.01075 -0.02065 -0.00956 1.98260 A9 1.89777 -0.00193 -0.00961 0.02337 0.01239 1.91017 A10 1.91043 -0.00158 -0.00683 0.00677 -0.00005 1.91038 A11 1.85713 0.00074 0.00482 -0.00770 -0.00330 1.85383 A12 1.94842 0.00159 0.00414 0.00469 0.01002 1.95844 A13 1.87318 -0.00164 -0.00656 -0.00586 -0.01231 1.86087 A14 1.92076 -0.00001 -0.00214 0.00565 0.00377 1.92453 A15 1.82702 -0.00052 -0.00282 0.00431 0.00063 1.82765 A16 1.97674 0.00056 0.00774 -0.02308 -0.01508 1.96166 A17 1.91541 0.00055 0.00225 0.01307 0.01382 1.92924 A18 1.94349 0.00087 0.00048 0.00765 0.00945 1.95295 A19 1.90944 0.00079 0.00068 -0.00491 -0.00610 1.90334 A20 1.90154 0.00273 0.00958 0.01879 0.02952 1.93107 A21 1.92227 -0.00259 -0.00852 -0.00927 -0.01774 1.90453 A22 1.97785 -0.00157 -0.00506 -0.01236 -0.01665 1.96120 A23 1.84015 0.00108 0.00324 0.02019 0.02373 1.86388 A24 1.91184 -0.00063 -0.00063 -0.01316 -0.01387 1.89797 A25 1.92588 -0.00061 -0.00710 -0.00498 -0.01403 1.91185 A26 1.95831 0.00097 0.00468 -0.00283 0.00177 1.96008 A27 1.95735 0.00301 0.01542 0.01297 0.03155 1.98889 A28 1.93651 -0.00004 0.00413 -0.00765 -0.00126 1.93525 A29 1.77440 -0.00153 -0.00699 0.02289 0.01297 1.78737 A30 1.90335 -0.00204 -0.01112 -0.01846 -0.03026 1.87309 A31 1.84779 -0.00067 0.00711 0.02136 0.02719 1.87498 A32 1.85691 0.00131 0.00337 0.00733 0.01096 1.86787 A33 2.01065 0.00109 0.00172 -0.01262 -0.01101 1.99964 A34 2.01845 -0.00108 -0.00343 -0.03338 -0.03583 1.98262 A35 1.77171 0.00120 -0.00290 0.03138 0.02709 1.79880 A36 1.96021 -0.00185 -0.00540 -0.01403 -0.01848 1.94173 A37 2.14014 -0.00513 -0.01678 -0.02269 -0.03692 2.10322 A38 1.95826 0.00226 0.01014 0.01954 0.02366 1.98192 A39 2.18475 0.00286 0.00668 0.00296 0.01220 2.19696 A40 1.95578 0.00281 0.01261 0.02041 0.02722 1.98299 A41 2.14092 -0.00555 -0.01820 -0.02398 -0.04004 2.10088 A42 2.18647 0.00272 0.00565 0.00332 0.01112 2.19759 A43 1.84763 0.01264 0.02992 0.03487 0.06437 1.91200 A44 1.96161 -0.00528 -0.00335 -0.02343 -0.02870 1.93291 A45 2.22059 0.01923 0.03427 0.05274 0.08749 2.30808 A46 2.10076 -0.01399 -0.03104 -0.02981 -0.06011 2.04064 A47 1.92314 -0.00454 -0.00485 -0.00324 -0.01149 1.91165 A48 2.24978 0.02025 0.04043 0.04220 0.08404 2.33382 A49 2.11017 -0.01574 -0.03563 -0.03925 -0.07322 2.03695 D1 -1.29541 -0.00074 -0.00274 0.01825 0.01466 -1.28075 D2 2.88333 0.00075 0.00207 0.02656 0.02733 2.91065 D3 0.69543 -0.00129 -0.00378 0.01706 0.01134 0.70677 D4 0.78795 -0.00150 -0.00682 0.01069 0.00414 0.79210 D5 -1.31650 -0.00002 -0.00202 0.01901 0.01681 -1.29969 D6 2.77879 -0.00205 -0.00786 0.00950 0.00082 2.77961 D7 2.89675 -0.00228 -0.00700 -0.01488 -0.02115 2.87560 D8 0.79230 -0.00079 -0.00220 -0.00657 -0.00848 0.78381 D9 -1.39560 -0.00283 -0.00804 -0.01607 -0.02447 -1.42007 D10 0.45032 -0.00227 -0.01107 -0.05834 -0.07049 0.37983 D11 2.62122 -0.00190 -0.01065 -0.06455 -0.07579 2.54544 D12 -1.56459 -0.00256 -0.01055 -0.07464 -0.08559 -1.65018 D13 -1.57605 -0.00376 -0.01944 -0.07210 -0.09170 -1.66775 D14 0.59485 -0.00339 -0.01901 -0.07830 -0.09700 0.49785 D15 2.69222 -0.00404 -0.01891 -0.08839 -0.10680 2.58542 D16 2.60884 -0.00299 -0.01177 -0.06114 -0.07333 2.53551 D17 -1.50344 -0.00262 -0.01135 -0.06734 -0.07863 -1.58207 D18 0.59393 -0.00328 -0.01125 -0.07743 -0.08843 0.50550 D19 0.81669 -0.00034 -0.00015 0.03480 0.03554 0.85223 D20 -1.35248 -0.00053 -0.00367 0.05054 0.04626 -1.30621 D21 2.78135 -0.00085 -0.00395 0.06720 0.06106 2.84241 D22 2.97333 0.00053 0.00639 0.00984 0.01773 2.99106 D23 0.80416 0.00033 0.00287 0.02559 0.02845 0.83262 D24 -1.34520 0.00001 0.00259 0.04224 0.04325 -1.30195 D25 -1.20192 0.00199 0.01044 0.01468 0.02775 -1.17417 D26 2.91210 0.00179 0.00692 0.03042 0.03847 2.95057 D27 0.76274 0.00148 0.00664 0.04708 0.05327 0.81601 D28 -1.26677 0.00744 0.03505 0.11989 0.15491 -1.11186 D29 1.86824 0.00509 0.02211 0.07962 0.10212 1.97037 D30 0.71984 0.00572 0.02828 0.11967 0.14704 0.86689 D31 -2.42833 0.00338 0.01535 0.07940 0.09425 -2.33408 D32 2.80318 0.00516 0.02529 0.12573 0.15056 2.95374 D33 -0.34500 0.00282 0.01235 0.08546 0.09777 -0.24723 D34 0.79375 0.00204 0.00458 0.03961 0.04412 0.83786 D35 -1.33187 -0.00097 -0.00479 0.02745 0.02202 -1.30985 D36 2.86052 -0.00001 -0.00330 0.03736 0.03315 2.89367 D37 2.95195 0.00167 0.00852 0.01091 0.02011 2.97205 D38 0.82633 -0.00134 -0.00084 -0.00125 -0.00199 0.82434 D39 -1.26446 -0.00039 0.00065 0.00865 0.00914 -1.25532 D40 -1.24108 0.00240 0.00637 0.02528 0.03361 -1.20747 D41 2.91649 -0.00061 -0.00300 0.01312 0.01152 2.92800 D42 0.82569 0.00034 -0.00150 0.02303 0.02265 0.84834 D43 -1.27130 0.00051 0.00054 0.02308 0.02342 -1.24789 D44 0.88511 -0.00042 0.00209 -0.00055 0.00214 0.88725 D45 3.06951 -0.00105 -0.00113 -0.02183 -0.02092 3.04858 D46 2.88836 0.00132 0.00286 0.03464 0.03631 2.92467 D47 -1.23841 0.00039 0.00441 0.01101 0.01504 -1.22337 D48 0.94599 -0.00025 0.00119 -0.01027 -0.00803 0.93796 D49 0.70450 -0.00068 -0.00510 0.03149 0.02440 0.72890 D50 2.86092 -0.00161 -0.00355 0.00787 0.00312 2.86404 D51 -1.23787 -0.00225 -0.00676 -0.01341 -0.01994 -1.25781 D52 -2.40196 0.00283 0.01522 0.07696 0.09157 -2.31038 D53 0.74683 0.00405 0.02709 0.10516 0.13163 0.87846 D54 1.87576 0.00474 0.02324 0.07556 0.09919 1.97495 D55 -1.25864 0.00596 0.03511 0.10375 0.13925 -1.11939 D56 -0.32710 0.00296 0.01125 0.09017 0.10140 -0.22571 D57 2.82168 0.00418 0.02312 0.11837 0.14145 2.96314 D58 0.41805 -0.00251 -0.01168 -0.06174 -0.07429 0.34377 D59 -1.63299 -0.00306 -0.01884 -0.06657 -0.08551 -1.71850 D60 2.52365 -0.00102 -0.00820 -0.05302 -0.06194 2.46170 D61 2.59970 -0.00172 -0.00779 -0.07454 -0.08296 2.51674 D62 0.54865 -0.00228 -0.01495 -0.07936 -0.09418 0.45447 D63 -1.57789 -0.00024 -0.00431 -0.06581 -0.07062 -1.64851 D64 -1.66153 -0.00489 -0.02255 -0.08688 -0.11145 -1.77298 D65 2.57062 -0.00544 -0.02970 -0.09170 -0.12268 2.44794 D66 0.44407 -0.00340 -0.01906 -0.07815 -0.09911 0.34496 D67 -2.56846 0.00643 0.02924 0.10407 0.13340 -2.43505 D68 0.55756 0.00399 0.02196 0.08220 0.10387 0.66143 D69 -0.51141 0.00620 0.02402 0.11711 0.13929 -0.37212 D70 2.61461 0.00375 0.01674 0.09523 0.10976 2.72437 D71 1.53472 0.00456 0.02043 0.11219 0.13174 1.66647 D72 -1.62244 0.00211 0.01315 0.09031 0.10221 -1.52023 D73 1.70626 0.00253 0.01781 0.07870 0.09535 1.80161 D74 -1.45838 0.00034 0.00451 0.05286 0.05519 -1.40319 D75 -0.28073 0.00213 0.01040 0.03983 0.05129 -0.22945 D76 2.83781 -0.00005 -0.00290 0.01399 0.01113 2.84894 D77 -2.44720 0.00365 0.01933 0.06739 0.08700 -2.36020 D78 0.67134 0.00146 0.00604 0.04156 0.04684 0.71819 D79 0.42257 -0.00527 -0.02817 -0.15100 -0.18178 0.24080 D80 -2.71223 -0.00282 -0.01512 -0.10936 -0.12532 -2.83755 D81 -2.71161 -0.00398 -0.01618 -0.12182 -0.13894 -2.85055 D82 0.43677 -0.00152 -0.00312 -0.08018 -0.08248 0.35429 D83 -0.02921 0.00002 0.00087 0.02675 0.02791 -0.00130 D84 3.13365 0.00155 0.01320 0.04936 0.05911 -3.09042 D85 0.34494 -0.00235 -0.00994 -0.08974 -0.10108 0.24385 D86 -2.78253 -0.00049 -0.00345 -0.07072 -0.07872 -2.86125 Item Value Threshold Converged? Maximum Force 0.020253 0.000450 NO RMS Force 0.005177 0.000300 NO Maximum Displacement 0.465807 0.001800 NO RMS Displacement 0.081602 0.001200 NO Predicted change in Energy=-2.231192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.413487 0.470010 -0.196781 2 6 0 -2.985496 0.006970 0.113432 3 6 0 -3.088282 2.576548 -0.008976 4 6 0 -4.502699 1.970862 0.055901 5 1 0 -4.610592 0.254781 -1.277015 6 1 0 -5.178123 -0.062620 0.413610 7 1 0 -5.202522 2.449808 -0.666486 8 1 0 -4.882359 2.146043 1.094884 9 6 0 -2.126915 0.527917 -1.044591 10 6 0 -2.436014 2.031757 -1.285270 11 1 0 -3.144325 3.690356 -0.002585 12 1 0 -2.881053 -1.100377 0.184111 13 6 0 -2.387842 2.043117 1.210684 14 1 0 -1.823704 2.712531 1.862965 15 6 0 -2.490765 0.704387 1.349605 16 1 0 -2.304702 0.139488 2.264914 17 1 0 -3.153500 2.212340 -2.121769 18 1 0 -2.273828 -0.063610 -1.980841 19 8 0 -0.062369 1.715547 -1.266677 20 6 0 -1.071788 2.616731 -1.595297 21 8 0 -0.727549 3.667838 -2.113428 22 6 0 -0.630178 0.544227 -0.747664 23 8 0 0.116675 -0.205128 -0.142941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532904 0.000000 3 C 2.495784 2.574544 0.000000 4 C 1.524587 2.482355 1.540013 0.000000 5 H 1.118963 2.153065 3.052204 2.175601 0.000000 6 H 1.113976 2.214174 3.392819 2.172373 1.811366 7 H 2.182384 3.389828 2.217745 1.113995 2.353990 8 H 2.167332 3.022742 2.150013 1.119963 3.045757 9 C 2.439374 1.532829 2.488697 2.989569 2.509437 10 C 2.744861 2.521519 1.533355 2.464475 2.808291 11 H 3.466860 3.688634 1.115236 2.192091 3.946807 12 H 2.227004 1.114505 3.687818 3.475440 2.638683 13 C 2.925553 2.388943 1.504239 2.410677 3.785156 14 H 3.997303 3.425009 2.263142 3.315504 4.864848 15 C 2.478528 1.503088 2.389091 2.706568 3.405135 16 H 3.258245 2.260512 3.424008 3.614535 4.227964 17 H 2.885975 3.144519 2.144946 2.573109 2.582394 18 H 2.836504 2.213014 3.394410 3.640777 2.461139 19 O 4.650620 3.656311 3.388110 4.640144 4.777057 20 C 4.210844 3.659629 2.565984 3.861962 4.266525 21 O 5.242688 4.843468 3.345548 4.673058 5.237038 22 C 3.823926 2.564694 3.273876 4.204453 4.025877 23 O 4.580510 3.119964 4.245870 5.110097 4.883102 6 7 8 9 10 6 H 0.000000 7 H 2.734867 0.000000 8 H 2.330194 1.815820 0.000000 9 C 3.432923 3.646367 3.845537 0.000000 10 C 3.846008 2.865524 3.415084 1.554028 0.000000 11 H 4.288868 2.493171 2.571012 3.481655 2.213129 12 H 2.531036 4.326263 3.920966 2.174805 3.488181 13 C 3.585404 3.407578 2.499323 2.729502 2.496445 14 H 4.588488 4.228896 3.204095 3.649432 3.278683 15 C 2.947250 3.803255 2.804100 2.428107 2.950843 16 H 3.424138 4.725256 3.469805 3.336961 4.025137 17 H 3.962662 2.524427 3.652424 2.247547 1.116748 18 H 3.764084 4.077015 4.598596 1.117163 2.213749 19 O 5.670643 5.226907 5.384664 2.392099 2.394687 20 C 5.298738 4.237159 4.688184 2.404103 1.516385 21 O 6.333234 4.858253 5.465489 3.599964 2.506284 22 C 4.732931 4.954207 4.903248 1.525993 2.400585 23 O 5.325875 5.967968 5.661321 2.526662 3.581171 11 12 13 14 15 11 H 0.000000 12 H 4.801593 0.000000 13 C 2.181212 3.343451 0.000000 14 H 2.486053 4.298233 1.091713 0.000000 15 C 3.342390 2.183546 1.349848 2.177418 0.000000 16 H 4.295949 2.489816 2.177640 2.648296 1.091568 17 H 2.583710 4.045417 3.423464 4.230444 3.842340 18 H 4.331689 2.476010 3.825850 4.762816 3.424726 19 O 3.872500 4.240188 3.413569 3.727056 3.710052 20 C 2.825741 4.500736 3.151914 3.540358 3.787215 21 O 3.208889 5.714205 4.055369 4.233896 4.887082 22 C 4.095632 2.939280 3.028396 3.597420 2.808197 23 O 5.082186 3.145601 3.627604 4.037507 3.139053 16 17 18 19 20 16 H 0.000000 17 H 4.925460 0.000000 18 H 4.250722 2.444101 0.000000 19 O 4.470364 3.245471 2.926770 0.000000 20 C 4.749530 2.185001 2.962731 1.392498 0.000000 21 O 5.840081 2.829096 4.041320 2.229550 1.221387 22 C 3.470370 3.322336 2.142844 1.401346 2.282273 23 O 3.432141 4.522604 3.018676 2.232450 3.388904 21 22 23 21 O 0.000000 22 C 3.410533 0.000000 23 O 4.426669 1.218610 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 2.343399 0.024427 -0.914134 2 6 0 1.328398 1.074569 -0.448550 3 6 0 0.792241 -1.216165 0.597084 4 6 0 2.194345 -1.215677 -0.039896 5 1 0 2.102475 -0.229459 -1.976949 6 1 0 3.393086 0.394745 -0.869817 7 1 0 2.391728 -2.138986 -0.631101 8 1 0 2.931860 -1.162360 0.801261 9 6 0 -0.035026 0.566072 -0.930290 10 6 0 -0.202966 -0.926894 -0.532988 11 1 0 0.595311 -2.193510 1.096851 12 1 0 1.514421 2.090843 -0.866527 13 6 0 0.819010 -0.078451 1.580763 14 1 0 0.454059 -0.218476 2.600097 15 6 0 1.267538 1.080293 1.053294 16 1 0 1.621884 1.945460 1.616717 17 1 0 0.027758 -1.638741 -1.361944 18 1 0 -0.174342 0.703534 -2.030176 19 8 0 -2.203836 0.261416 0.031782 20 6 0 -1.661246 -1.011291 -0.125901 21 8 0 -2.419008 -1.957706 0.022029 22 6 0 -1.222989 1.225805 -0.235920 23 8 0 -1.451465 2.360143 0.146291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3299228 0.8875923 0.6711805 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8749119822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_Product_AM1_Opt_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998706 -0.032871 -0.002252 -0.038749 Ang= -5.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.144871674577 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9969 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 -0.000061966 0.001477338 -0.000099694 2 6 0.001057604 -0.001142546 0.001979177 3 6 0.000191297 0.004398454 0.001087069 4 6 -0.001772221 -0.001065490 0.000979458 5 1 -0.003944930 -0.001428033 -0.001085284 6 1 0.001376497 -0.002873735 0.001859350 7 1 0.001136337 0.001799730 -0.001594030 8 1 -0.004414767 0.001619538 -0.000209216 9 6 0.010677956 0.002674345 -0.004274247 10 6 0.003770475 -0.000141981 0.004268431 11 1 0.002210187 0.001675784 -0.002077692 12 1 -0.003052541 -0.001917651 0.001415552 13 6 0.003606318 -0.005526089 -0.000406862 14 1 -0.005813062 0.002102781 0.004225915 15 6 -0.003109750 0.006095426 0.002241452 16 1 0.007255157 -0.002020268 -0.001570044 17 1 0.002971098 -0.001873674 -0.005074594 18 1 -0.003101165 -0.002161207 -0.000266522 19 8 0.005938466 0.000199323 0.002989406 20 6 -0.008618614 0.002474920 -0.003259942 21 8 0.000975399 -0.003257261 0.003821653 22 6 -0.009047316 -0.000913710 0.000927694 23 8 0.001769541 -0.000195996 -0.005877032 ------------------------------------------------------------------- Cartesian Forces: Max 0.010677956 RMS 0.003490820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005768724 RMS 0.001705541 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.12D-02 DEPred=-2.23D-02 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 7.91D-01 DXNew= 8.4853D-01 2.3729D+00 Trust test= 9.52D-01 RLast= 7.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.00488 0.00525 0.00710 0.00833 Eigenvalues --- 0.00895 0.01359 0.01826 0.02158 0.02922 Eigenvalues --- 0.03172 0.03783 0.04286 0.04486 0.04598 Eigenvalues --- 0.04914 0.04973 0.05170 0.05205 0.05400 Eigenvalues --- 0.05845 0.06628 0.07086 0.07574 0.07677 Eigenvalues --- 0.07929 0.08420 0.08737 0.09364 0.10661 Eigenvalues --- 0.12113 0.15801 0.15975 0.16275 0.18385 Eigenvalues --- 0.20688 0.22086 0.23569 0.24944 0.25017 Eigenvalues --- 0.25276 0.26154 0.27053 0.28056 0.28244 Eigenvalues --- 0.29453 0.30554 0.32040 0.35747 0.36728 Eigenvalues --- 0.37154 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.38829 Eigenvalues --- 0.47940 0.80231 0.92237 RFO step: Lambda=-1.08727830D-02 EMin= 3.98767673D-03 Quartic linear search produced a step of 0.50247. Iteration 1 RMS(Cart)= 0.10098474 RMS(Int)= 0.00547885 Iteration 2 RMS(Cart)= 0.00665284 RMS(Int)= 0.00146617 Iteration 3 RMS(Cart)= 0.00002422 RMS(Int)= 0.00146600 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89677 0.00272 0.00465 0.00990 0.01530 2.91207 R2 2.88105 0.00313 -0.02463 0.03660 0.01326 2.89431 R3 2.11453 0.00202 0.01635 -0.00935 0.00700 2.12154 R4 2.10511 0.00145 0.01448 -0.00954 0.00494 2.11005 R5 2.89663 0.00577 -0.02212 0.03928 0.01706 2.91369 R6 2.10611 0.00171 0.01519 -0.00911 0.00607 2.11218 R7 2.84042 0.00363 -0.01911 0.03235 0.01304 2.85346 R8 2.91020 0.00480 -0.01507 0.03170 0.01688 2.92708 R9 2.89762 0.00290 0.00311 0.00935 0.01217 2.90979 R10 2.10749 0.00155 0.01560 -0.01001 0.00559 2.11308 R11 2.84260 0.00303 -0.01896 0.02696 0.00766 2.85026 R12 2.10514 0.00109 0.01502 -0.01108 0.00394 2.10908 R13 2.11642 0.00156 0.01836 -0.01225 0.00612 2.12254 R14 2.93669 -0.00054 0.01179 -0.01503 -0.00602 2.93067 R15 2.11113 0.00178 0.01633 -0.00992 0.00641 2.11754 R16 2.88371 -0.00507 0.00118 -0.02217 -0.02220 2.86151 R17 2.11035 0.00159 0.01545 -0.01000 0.00545 2.11580 R18 2.86555 -0.00417 -0.00504 -0.01393 -0.01904 2.84651 R19 2.06304 0.00081 0.00886 -0.00536 0.00350 2.06654 R20 2.55084 -0.00126 -0.00680 0.00095 -0.00655 2.54430 R21 2.06276 0.00097 0.00886 -0.00480 0.00406 2.06682 R22 2.63144 0.00265 -0.01785 0.02850 0.01276 2.64420 R23 2.64816 0.00015 -0.00880 0.01359 0.00631 2.65448 R24 2.30809 -0.00415 0.00025 -0.00232 -0.00207 2.30602 R25 2.30284 -0.00171 -0.00300 0.00394 0.00093 2.30377 A1 1.89477 0.00015 0.02230 0.00106 0.02018 1.91495 A2 1.87691 0.00036 0.00578 0.00218 0.00894 1.88585 A3 1.96504 -0.00121 -0.01802 -0.01139 -0.02909 1.93595 A4 1.91670 -0.00020 -0.01714 0.00864 -0.00789 1.90881 A5 1.91741 0.00156 0.01092 0.01228 0.02467 1.94207 A6 1.89241 -0.00069 -0.00451 -0.01253 -0.01761 1.87480 A7 1.84029 0.00076 -0.00522 0.01435 0.00778 1.84807 A8 1.98260 -0.00144 -0.00481 -0.03024 -0.03411 1.94849 A9 1.91017 0.00018 0.00623 0.00084 0.00590 1.91607 A10 1.91038 0.00074 -0.00002 0.01999 0.02092 1.93130 A11 1.85383 -0.00087 -0.00166 0.00575 0.00371 1.85754 A12 1.95844 0.00067 0.00503 -0.00674 -0.00133 1.95712 A13 1.86087 0.00074 -0.00619 0.01035 0.00311 1.86398 A14 1.92453 0.00024 0.00190 0.01371 0.01650 1.94102 A15 1.82765 -0.00045 0.00032 0.00439 0.00410 1.83175 A16 1.96166 -0.00083 -0.00758 -0.02262 -0.02930 1.93236 A17 1.92924 -0.00042 0.00695 -0.00407 0.00167 1.93090 A18 1.95295 0.00076 0.00475 0.00100 0.00629 1.95924 A19 1.90334 -0.00062 -0.00306 0.00085 -0.00559 1.89775 A20 1.93107 0.00094 0.01483 -0.00222 0.01405 1.94512 A21 1.90453 0.00050 -0.00891 0.01633 0.00787 1.91240 A22 1.96120 -0.00026 -0.00836 -0.00791 -0.01519 1.94601 A23 1.86388 0.00043 0.01193 0.00615 0.01902 1.88291 A24 1.89797 -0.00097 -0.00697 -0.01213 -0.01951 1.87847 A25 1.91185 -0.00055 -0.00705 -0.00331 -0.01316 1.89868 A26 1.96008 0.00046 0.00089 -0.00363 -0.00277 1.95731 A27 1.98889 -0.00019 0.01585 -0.01062 0.00929 1.99818 A28 1.93525 -0.00002 -0.00063 -0.00372 -0.00243 1.93283 A29 1.78737 0.00061 0.00652 0.01514 0.01887 1.80624 A30 1.87309 -0.00030 -0.01520 0.00770 -0.00810 1.86499 A31 1.87498 0.00124 0.01366 0.02130 0.03287 1.90786 A32 1.86787 0.00095 0.00550 0.01066 0.01686 1.88473 A33 1.99964 -0.00057 -0.00553 -0.00254 -0.00701 1.99263 A34 1.98262 -0.00122 -0.01801 -0.01801 -0.03543 1.94719 A35 1.79880 0.00015 0.01361 -0.00001 0.01195 1.81074 A36 1.94173 -0.00059 -0.00929 -0.01171 -0.02054 1.92119 A37 2.10322 -0.00104 -0.01855 0.00508 -0.01063 2.09259 A38 1.98192 0.00064 0.01189 0.00113 0.00687 1.98879 A39 2.19696 0.00042 0.00613 -0.00471 0.00424 2.20120 A40 1.98299 0.00053 0.01368 0.00269 0.01012 1.99311 A41 2.10088 -0.00091 -0.02012 0.00571 -0.01171 2.08917 A42 2.19759 0.00041 0.00559 -0.00585 0.00245 2.20004 A43 1.91200 -0.00247 0.03234 -0.03142 -0.00050 1.91150 A44 1.93291 0.00074 -0.01442 0.01939 0.00227 1.93519 A45 2.30808 0.00220 0.04396 -0.02751 0.01746 2.32554 A46 2.04064 -0.00294 -0.03021 0.01050 -0.01862 2.02202 A47 1.91165 0.00165 -0.00577 0.02142 0.01071 1.92235 A48 2.33382 0.00196 0.04223 -0.02945 0.01385 2.34767 A49 2.03695 -0.00358 -0.03679 0.01139 -0.02433 2.01262 D1 -1.28075 0.00088 0.00737 0.03493 0.04270 -1.23804 D2 2.91065 0.00029 0.01373 0.01803 0.03144 2.94209 D3 0.70677 0.00034 0.00570 0.04926 0.05378 0.76056 D4 0.79210 0.00093 0.00208 0.04697 0.04967 0.84177 D5 -1.29969 0.00033 0.00845 0.03008 0.03841 -1.26128 D6 2.77961 0.00039 0.00041 0.06130 0.06075 2.84037 D7 2.87560 -0.00041 -0.01063 0.02610 0.01683 2.89243 D8 0.78381 -0.00100 -0.00426 0.00920 0.00556 0.78937 D9 -1.42007 -0.00095 -0.01229 0.04043 0.02791 -1.39216 D10 0.37983 -0.00137 -0.03542 -0.06571 -0.10159 0.27824 D11 2.54544 -0.00150 -0.03808 -0.07660 -0.11525 2.43019 D12 -1.65018 -0.00181 -0.04301 -0.08262 -0.12567 -1.77585 D13 -1.66775 -0.00177 -0.04608 -0.07381 -0.11965 -1.78740 D14 0.49785 -0.00190 -0.04874 -0.08470 -0.13331 0.36454 D15 2.58542 -0.00221 -0.05367 -0.09072 -0.14373 2.44169 D16 2.53551 -0.00177 -0.03685 -0.07127 -0.10815 2.42736 D17 -1.58207 -0.00190 -0.03951 -0.08217 -0.12181 -1.70388 D18 0.50550 -0.00221 -0.04444 -0.08818 -0.13223 0.37327 D19 0.85223 0.00094 0.01786 0.04831 0.06634 0.91858 D20 -1.30621 0.00105 0.02325 0.05806 0.08077 -1.22544 D21 2.84241 0.00123 0.03068 0.05875 0.08668 2.92909 D22 2.99106 0.00008 0.00891 0.03175 0.04171 3.03277 D23 0.83262 0.00019 0.01430 0.04149 0.05614 0.88876 D24 -1.30195 0.00038 0.02173 0.04219 0.06205 -1.23990 D25 -1.17417 0.00079 0.01394 0.03818 0.05429 -1.11988 D26 2.95057 0.00090 0.01933 0.04793 0.06872 3.01930 D27 0.81601 0.00108 0.02677 0.04862 0.07463 0.89064 D28 -1.11186 0.00100 0.07784 0.00995 0.08850 -1.02335 D29 1.97037 0.00165 0.05131 0.05362 0.10597 2.07633 D30 0.86689 0.00151 0.07388 0.02992 0.10229 0.96918 D31 -2.33408 0.00216 0.04736 0.07359 0.11976 -2.21432 D32 2.95374 0.00225 0.07565 0.05413 0.12954 3.08328 D33 -0.24723 0.00289 0.04913 0.09781 0.14700 -0.10022 D34 0.83786 0.00029 0.02217 0.03435 0.05609 0.89395 D35 -1.30985 -0.00028 0.01106 0.04196 0.05239 -1.25746 D36 2.89367 0.00079 0.01666 0.05744 0.07300 2.96667 D37 2.97205 -0.00011 0.01010 0.02134 0.03198 3.00403 D38 0.82434 -0.00069 -0.00100 0.02895 0.02828 0.85263 D39 -1.25532 0.00038 0.00459 0.04444 0.04889 -1.20643 D40 -1.20747 0.00065 0.01689 0.03226 0.05084 -1.15663 D41 2.92800 0.00008 0.00579 0.03987 0.04714 2.97514 D42 0.84834 0.00114 0.01138 0.05535 0.06775 0.91609 D43 -1.24789 0.00058 0.01177 0.03276 0.04517 -1.20271 D44 0.88725 0.00036 0.00108 0.02933 0.03152 0.91878 D45 3.04858 -0.00008 -0.01051 0.02056 0.01296 3.06154 D46 2.92467 0.00029 0.01825 0.02247 0.04020 2.96488 D47 -1.22337 0.00007 0.00756 0.01903 0.02655 -1.19682 D48 0.93796 -0.00037 -0.00403 0.01027 0.00799 0.94595 D49 0.72890 0.00025 0.01226 0.04149 0.05248 0.78139 D50 2.86404 0.00002 0.00157 0.03805 0.03883 2.90287 D51 -1.25781 -0.00041 -0.01002 0.02928 0.02027 -1.23754 D52 -2.31038 0.00222 0.04601 0.06908 0.11412 -2.19626 D53 0.87846 0.00184 0.06614 0.03663 0.10212 0.98059 D54 1.97495 0.00179 0.04984 0.05658 0.10753 2.08249 D55 -1.11939 0.00141 0.06997 0.02413 0.09554 -1.02385 D56 -0.22571 0.00263 0.05095 0.08875 0.14001 -0.08570 D57 2.96314 0.00225 0.07108 0.05629 0.12801 3.09115 D58 0.34377 -0.00124 -0.03733 -0.06259 -0.10041 0.24336 D59 -1.71850 -0.00251 -0.04296 -0.07932 -0.12143 -1.83993 D60 2.46170 -0.00124 -0.03112 -0.05564 -0.08614 2.37557 D61 2.51674 -0.00105 -0.04169 -0.07213 -0.11470 2.40203 D62 0.45447 -0.00232 -0.04732 -0.08886 -0.13572 0.31875 D63 -1.64851 -0.00105 -0.03548 -0.06519 -0.10043 -1.74895 D64 -1.77298 -0.00109 -0.05600 -0.05700 -0.11523 -1.88821 D65 2.44794 -0.00236 -0.06164 -0.07373 -0.13625 2.31169 D66 0.34496 -0.00109 -0.04980 -0.05005 -0.10096 0.24400 D67 -2.43505 0.00185 0.06703 0.05152 0.12002 -2.31504 D68 0.66143 0.00262 0.05219 0.14977 0.20344 0.86487 D69 -0.37212 0.00148 0.06999 0.05180 0.12077 -0.25135 D70 2.72437 0.00226 0.05515 0.15005 0.20419 2.92856 D71 1.66647 0.00162 0.06620 0.05771 0.12339 1.78986 D72 -1.52023 0.00239 0.05136 0.15596 0.20681 -1.31342 D73 1.80161 0.00186 0.04791 0.05627 0.10179 1.90340 D74 -1.40319 0.00173 0.02773 0.10558 0.13112 -1.27207 D75 -0.22945 0.00056 0.02577 0.03191 0.05799 -0.17145 D76 2.84894 0.00042 0.00559 0.08121 0.08733 2.93626 D77 -2.36020 0.00223 0.04372 0.05943 0.10320 -2.25700 D78 0.71819 0.00210 0.02354 0.10874 0.13254 0.85072 D79 0.24080 -0.00240 -0.09134 -0.05221 -0.14442 0.09638 D80 -2.83755 -0.00304 -0.06297 -0.09922 -0.16264 -3.00019 D81 -2.85055 -0.00276 -0.06982 -0.08704 -0.15682 -3.00737 D82 0.35429 -0.00340 -0.04145 -0.13406 -0.17504 0.17925 D83 -0.00130 0.00085 0.01403 0.00493 0.01866 0.01736 D84 -3.09042 0.00078 0.02970 -0.03439 -0.00639 -3.09681 D85 0.24385 -0.00145 -0.05079 -0.03916 -0.09034 0.15351 D86 -2.86125 -0.00220 -0.03955 -0.11739 -0.15705 -3.01830 Item Value Threshold Converged? Maximum Force 0.005769 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.620518 0.001800 NO RMS Displacement 0.100610 0.001200 NO Predicted change in Energy=-9.914364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.412314 0.455998 -0.141589 2 6 0 -2.960173 0.024359 0.140658 3 6 0 -3.118721 2.595852 -0.013129 4 6 0 -4.537796 1.975298 0.006031 5 1 0 -4.663922 0.162317 -1.195549 6 1 0 -5.124926 -0.076789 0.533018 7 1 0 -5.185421 2.410722 -0.791852 8 1 0 -5.007698 2.219559 0.996538 9 6 0 -2.130285 0.525531 -1.058274 10 6 0 -2.406047 2.038396 -1.259045 11 1 0 -3.165876 3.712417 -0.050839 12 1 0 -2.872716 -1.085085 0.244475 13 6 0 -2.457602 2.094216 1.246325 14 1 0 -2.020167 2.805269 1.952679 15 6 0 -2.437629 0.752449 1.355932 16 1 0 -2.123768 0.183067 2.235424 17 1 0 -3.064713 2.222571 -2.145508 18 1 0 -2.354064 -0.046470 -1.995496 19 8 0 -0.039855 1.677946 -1.240127 20 6 0 -1.038775 2.622538 -1.500522 21 8 0 -0.652293 3.710906 -1.894479 22 6 0 -0.631205 0.463847 -0.853581 23 8 0 0.144548 -0.395390 -0.471305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541002 0.000000 3 C 2.503769 2.580961 0.000000 4 C 1.531604 2.512604 1.548944 0.000000 5 H 1.122670 2.169618 3.115743 2.178669 0.000000 6 H 1.116590 2.202347 3.386169 2.198521 1.804894 7 H 2.200337 3.393528 2.216288 1.116078 2.343129 8 H 2.181735 3.121505 2.174686 1.123199 3.025834 9 C 2.460245 1.541858 2.521025 3.005109 2.563218 10 C 2.788871 2.514472 1.539795 2.479668 2.936274 11 H 3.487995 3.698750 1.118196 2.214268 4.019665 12 H 2.212316 1.117718 3.698131 3.492175 2.614976 13 C 2.903611 2.399871 1.508291 2.424804 3.816127 14 H 3.953151 3.449709 2.261654 3.288882 4.887328 15 C 2.495964 1.509987 2.395068 2.779981 3.437251 16 H 3.310910 2.261152 3.444918 3.742969 4.269004 17 H 2.992073 3.173265 2.165478 2.619205 2.775705 18 H 2.815287 2.221607 3.390626 3.586411 2.453355 19 O 4.671011 3.628936 3.439112 4.676837 4.866325 20 C 4.233363 3.624331 2.557191 3.864165 4.391741 21 O 5.273026 4.801949 3.296375 4.660623 5.401310 22 C 3.847568 2.570166 3.382239 4.276081 4.058407 23 O 4.647425 3.192175 4.450436 5.269948 4.894583 6 7 8 9 10 6 H 0.000000 7 H 2.818981 0.000000 8 H 2.345593 1.807338 0.000000 9 C 3.444253 3.599831 3.920650 0.000000 10 C 3.883015 2.842854 3.448052 1.550844 0.000000 11 H 4.305444 2.514373 2.591897 3.499088 2.199874 12 H 2.484425 4.317782 4.005549 2.200555 3.497783 13 C 3.512361 3.419845 2.565364 2.806971 2.506522 14 H 4.467798 4.207963 3.191019 3.778250 3.324480 15 C 2.930254 3.861763 2.981079 2.444247 2.914235 16 H 3.460153 4.847739 3.741550 3.311461 3.966516 17 H 4.087302 2.522933 3.694273 2.221526 1.119632 18 H 3.751264 3.937402 4.596622 1.120556 2.211725 19 O 5.664017 5.216778 5.474987 2.393957 2.393564 20 C 5.302667 4.212097 4.706384 2.405081 1.506309 21 O 6.343801 4.843090 5.436142 3.609752 2.505338 22 C 4.733759 4.953284 5.065487 1.514247 2.407005 23 O 5.373781 6.032046 5.961389 2.523389 3.612393 11 12 13 14 15 11 H 0.000000 12 H 4.815514 0.000000 13 C 2.191543 3.359163 0.000000 14 H 2.479849 4.333550 1.093564 0.000000 15 C 3.357195 2.191157 1.346384 2.178176 0.000000 16 H 4.332355 2.476492 2.177672 2.639436 1.093715 17 H 2.572452 4.085274 3.448128 4.269162 3.848970 18 H 4.309287 2.522933 3.886214 4.881801 3.446350 19 O 3.914778 4.226522 3.493025 3.922563 3.653134 20 C 2.795349 4.489412 3.136457 3.594595 3.689628 21 O 3.117228 5.701485 3.967048 4.182329 4.743950 22 C 4.197875 2.937565 3.225435 3.909804 2.868520 23 O 5.292426 3.176775 3.989934 4.561349 3.365110 16 17 18 19 20 16 H 0.000000 17 H 4.923161 0.000000 18 H 4.243396 2.382451 0.000000 19 O 4.319353 3.204075 2.983246 0.000000 20 C 4.591897 2.163424 3.016386 1.399250 0.000000 21 O 5.627342 2.845685 4.126027 2.221752 1.220293 22 C 3.442170 3.268661 2.128999 1.404688 2.290108 23 O 3.578582 4.467217 2.947534 2.218966 3.401092 21 22 23 21 O 0.000000 22 C 3.409883 0.000000 23 O 4.418376 1.219104 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 2.357855 0.334367 -0.855894 2 6 0 1.232713 1.206794 -0.266307 3 6 0 0.917961 -1.257615 0.432965 4 6 0 2.297910 -1.068743 -0.244749 5 1 0 2.198878 0.264434 -1.965048 6 1 0 3.356342 0.805980 -0.690431 7 1 0 2.487972 -1.856557 -1.012118 8 1 0 3.087778 -1.168092 0.547600 9 6 0 -0.080585 0.661131 -0.861979 10 6 0 -0.146604 -0.867498 -0.608897 11 1 0 0.773649 -2.314195 0.769380 12 1 0 1.366667 2.284974 -0.528754 13 6 0 0.914426 -0.285401 1.586104 14 1 0 0.700181 -0.640667 2.597919 15 6 0 1.147118 0.990809 1.225700 16 1 0 1.311266 1.831880 1.905307 17 1 0 0.055771 -1.448625 -1.544264 18 1 0 -0.174217 0.886754 -1.955585 19 8 0 -2.212687 0.122544 0.084116 20 6 0 -1.565148 -1.094414 -0.155898 21 8 0 -2.240817 -2.097646 0.005697 22 6 0 -1.336408 1.183876 -0.196703 23 8 0 -1.746461 2.291888 0.103931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3100745 0.8759989 0.6600229 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.9685305282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_Product_AM1_Opt_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998363 -0.043233 -0.001701 -0.037400 Ang= -6.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.154282693510 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9967 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 0.003809885 0.004030175 -0.001800619 2 6 0.002796975 0.003700461 0.000079862 3 6 -0.004139851 -0.001675083 0.001681660 4 6 0.005391666 -0.003145760 0.002947994 5 1 -0.001143906 -0.000545379 0.001184159 6 1 0.001512196 0.000960899 0.001795665 7 1 0.002027630 -0.000581791 -0.001380190 8 1 -0.000359444 0.000290055 -0.002166638 9 6 0.000172444 -0.000000073 0.003419236 10 6 -0.004216723 -0.000521887 0.004093391 11 1 0.000408256 -0.000838665 -0.000423481 12 1 -0.000437860 0.000723608 -0.000003356 13 6 0.003629128 -0.002728613 -0.006798082 14 1 -0.003525935 0.000065842 0.001483754 15 6 -0.007771169 0.000945188 -0.002422295 16 1 0.003303067 -0.000144417 -0.001762784 17 1 0.001099265 -0.000029831 -0.002104380 18 1 -0.003318572 -0.001595116 0.001575391 19 8 -0.002141492 -0.000525370 0.001748158 20 6 0.003374311 -0.000084288 0.001462593 21 8 -0.000425814 -0.000528709 0.001207817 22 6 0.001179050 0.002864450 -0.002722265 23 8 -0.001223105 -0.000635696 -0.001095589 ------------------------------------------------------------------- Cartesian Forces: Max 0.007771169 RMS 0.002475277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006539206 RMS 0.001341370 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.41D-03 DEPred=-9.91D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 9.45D-01 DXNew= 1.4270D+00 2.8337D+00 Trust test= 9.49D-01 RLast= 9.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.00444 0.00577 0.00699 0.00718 Eigenvalues --- 0.00899 0.01178 0.01877 0.02139 0.02920 Eigenvalues --- 0.03153 0.03689 0.04345 0.04500 0.04656 Eigenvalues --- 0.04897 0.04924 0.05056 0.05156 0.05525 Eigenvalues --- 0.05782 0.06480 0.07240 0.07582 0.07886 Eigenvalues --- 0.08036 0.08458 0.08704 0.09385 0.10619 Eigenvalues --- 0.12207 0.15782 0.15987 0.16322 0.18513 Eigenvalues --- 0.20753 0.22165 0.23907 0.24991 0.25135 Eigenvalues --- 0.25549 0.26246 0.27315 0.28105 0.28616 Eigenvalues --- 0.29533 0.30537 0.34713 0.36736 0.37024 Eigenvalues --- 0.37173 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.38193 0.38916 Eigenvalues --- 0.48177 0.80230 0.92131 RFO step: Lambda=-5.28878198D-03 EMin= 3.94672081D-03 Quartic linear search produced a step of 0.58795. Iteration 1 RMS(Cart)= 0.09941936 RMS(Int)= 0.00469033 Iteration 2 RMS(Cart)= 0.00598343 RMS(Int)= 0.00159724 Iteration 3 RMS(Cart)= 0.00001545 RMS(Int)= 0.00159720 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00159720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91207 -0.00452 0.00900 -0.02435 -0.01465 2.89742 R2 2.89431 -0.00464 0.00780 -0.02664 -0.01702 2.87729 R3 2.12154 -0.00071 0.00412 -0.00491 -0.00079 2.12075 R4 2.11005 -0.00034 0.00290 -0.00300 -0.00010 2.10995 R5 2.91369 -0.00550 0.01003 -0.02868 -0.01917 2.89452 R6 2.11218 -0.00075 0.00357 -0.00481 -0.00124 2.11094 R7 2.85346 -0.00574 0.00767 -0.03202 -0.02462 2.82884 R8 2.92708 -0.00654 0.00992 -0.03633 -0.02584 2.90124 R9 2.90979 -0.00447 0.00716 -0.02156 -0.01469 2.89510 R10 2.11308 -0.00084 0.00329 -0.00506 -0.00178 2.11131 R11 2.85026 -0.00474 0.00450 -0.02464 -0.02041 2.82985 R12 2.10908 -0.00042 0.00231 -0.00312 -0.00081 2.10828 R13 2.12254 -0.00170 0.00360 -0.00852 -0.00492 2.11762 R14 2.93067 -0.00166 -0.00354 -0.00083 -0.00880 2.92186 R15 2.11754 0.00016 0.00377 -0.00148 0.00229 2.11983 R16 2.86151 -0.00122 -0.01305 -0.00145 -0.01609 2.84542 R17 2.11580 0.00101 0.00320 0.00196 0.00517 2.12096 R18 2.84651 0.00131 -0.01120 0.01081 -0.00039 2.84612 R19 2.06654 -0.00041 0.00206 -0.00264 -0.00059 2.06595 R20 2.54430 -0.00286 -0.00385 -0.00784 -0.01233 2.53197 R21 2.06682 -0.00039 0.00239 -0.00269 -0.00031 2.06651 R22 2.64420 -0.00144 0.00750 -0.00801 0.00262 2.64682 R23 2.65448 -0.00213 0.00371 -0.00947 -0.00357 2.65090 R24 2.30602 -0.00100 -0.00122 -0.00114 -0.00235 2.30367 R25 2.30377 -0.00067 0.00055 -0.00104 -0.00049 2.30328 A1 1.91495 0.00037 0.01187 0.00397 0.01240 1.92736 A2 1.88585 0.00004 0.00526 0.00407 0.01000 1.89585 A3 1.93595 -0.00042 -0.01710 -0.00740 -0.02347 1.91248 A4 1.90881 0.00015 -0.00464 0.00745 0.00324 1.91205 A5 1.94207 -0.00042 0.01450 -0.01580 0.00018 1.94225 A6 1.87480 0.00029 -0.01035 0.00859 -0.00228 1.87252 A7 1.84807 -0.00042 0.00457 -0.00465 -0.00268 1.84539 A8 1.94849 0.00042 -0.02005 0.00210 -0.01659 1.93190 A9 1.91607 -0.00068 0.00347 -0.01482 -0.01149 1.90458 A10 1.93130 0.00012 0.01230 0.00113 0.01496 1.94626 A11 1.85754 0.00041 0.00218 0.01631 0.01838 1.87592 A12 1.95712 0.00012 -0.00078 0.00022 -0.00157 1.95555 A13 1.86398 -0.00037 0.00183 0.00011 -0.00018 1.86380 A14 1.94102 0.00057 0.00970 0.00438 0.01539 1.95642 A15 1.83175 -0.00022 0.00241 0.01252 0.01479 1.84654 A16 1.93236 -0.00005 -0.01723 0.00056 -0.01539 1.91697 A17 1.93090 -0.00042 0.00098 -0.01836 -0.01774 1.91316 A18 1.95924 0.00044 0.00370 0.00115 0.00395 1.96319 A19 1.89775 0.00080 -0.00329 0.01409 0.00705 1.90480 A20 1.94512 -0.00024 0.00826 -0.01489 -0.00570 1.93941 A21 1.91240 -0.00007 0.00463 0.00649 0.01207 1.92446 A22 1.94601 -0.00062 -0.00893 -0.01257 -0.02019 1.92582 A23 1.88291 -0.00025 0.01118 -0.00149 0.01045 1.89336 A24 1.87847 0.00038 -0.01147 0.00887 -0.00308 1.87539 A25 1.89868 -0.00010 -0.00774 0.00832 -0.00203 1.89666 A26 1.95731 -0.00074 -0.00163 -0.02639 -0.02807 1.92924 A27 1.99818 0.00006 0.00546 -0.00344 0.00658 2.00476 A28 1.93283 0.00048 -0.00143 0.00690 0.00653 1.93935 A29 1.80624 -0.00021 0.01109 0.00736 0.01491 1.82115 A30 1.86499 0.00058 -0.00476 0.01033 0.00545 1.87044 A31 1.90786 0.00007 0.01933 -0.00054 0.01627 1.92413 A32 1.88473 0.00021 0.00991 0.00389 0.01391 1.89863 A33 1.99263 -0.00057 -0.00412 -0.02039 -0.02069 1.97194 A34 1.94719 -0.00011 -0.02083 0.00546 -0.01454 1.93265 A35 1.81074 -0.00012 0.00702 0.00104 0.00528 1.81602 A36 1.92119 0.00050 -0.01207 0.01054 -0.00135 1.91985 A37 2.09259 -0.00035 -0.00625 -0.00091 -0.00679 2.08580 A38 1.98879 0.00029 0.00404 0.00354 0.00476 1.99355 A39 2.20120 0.00010 0.00249 -0.00063 0.00223 2.20343 A40 1.99311 0.00039 0.00595 0.00086 0.00396 1.99708 A41 2.08917 -0.00043 -0.00688 0.00004 -0.00636 2.08281 A42 2.20004 0.00009 0.00144 0.00119 0.00307 2.20311 A43 1.91150 -0.00011 -0.00030 0.00280 0.00028 1.91178 A44 1.93519 -0.00030 0.00134 0.00421 0.00178 1.93697 A45 2.32554 -0.00001 0.01027 -0.00836 0.00363 2.32917 A46 2.02202 0.00031 -0.01095 0.00413 -0.00508 2.01694 A47 1.92235 0.00113 0.00629 0.01016 0.00988 1.93223 A48 2.34767 -0.00194 0.00815 -0.01717 -0.00684 2.34083 A49 2.01262 0.00084 -0.01430 0.00963 -0.00251 2.01011 D1 -1.23804 0.00012 0.02511 0.02491 0.05113 -1.18692 D2 2.94209 0.00000 0.01848 0.02528 0.04397 2.98606 D3 0.76056 0.00005 0.03162 0.03441 0.06563 0.82619 D4 0.84177 0.00053 0.02921 0.03859 0.06847 0.91024 D5 -1.26128 0.00042 0.02258 0.03896 0.06132 -1.19997 D6 2.84037 0.00047 0.03572 0.04808 0.08297 2.92334 D7 2.89243 0.00067 0.00989 0.04725 0.05838 2.95080 D8 0.78937 0.00055 0.00327 0.04762 0.05122 0.84060 D9 -1.39216 0.00061 0.01641 0.05674 0.07288 -1.31928 D10 0.27824 -0.00029 -0.05973 -0.04190 -0.10196 0.17628 D11 2.43019 -0.00068 -0.06776 -0.05789 -0.12630 2.30389 D12 -1.77585 -0.00040 -0.07389 -0.05197 -0.12593 -1.90177 D13 -1.78740 -0.00064 -0.07035 -0.05365 -0.12372 -1.91112 D14 0.36454 -0.00104 -0.07838 -0.06964 -0.14806 0.21649 D15 2.44169 -0.00076 -0.08450 -0.06372 -0.14769 2.29401 D16 2.42736 -0.00084 -0.06359 -0.05932 -0.12307 2.30429 D17 -1.70388 -0.00124 -0.07162 -0.07531 -0.14740 -1.85128 D18 0.37327 -0.00096 -0.07774 -0.06939 -0.14703 0.22624 D19 0.91858 -0.00003 0.03901 0.03104 0.06956 0.98814 D20 -1.22544 -0.00008 0.04749 0.03405 0.08102 -1.14442 D21 2.92909 -0.00032 0.05097 0.04371 0.09081 3.01990 D22 3.03277 0.00029 0.02452 0.03136 0.05622 3.08899 D23 0.88876 0.00024 0.03301 0.03436 0.06767 0.95643 D24 -1.23990 0.00000 0.03648 0.04402 0.07747 -1.16243 D25 -1.11988 0.00076 0.03192 0.04255 0.07540 -1.04448 D26 3.01930 0.00071 0.04041 0.04555 0.08685 3.10615 D27 0.89064 0.00047 0.04388 0.05522 0.09665 0.98729 D28 -1.02335 0.00051 0.05204 -0.02143 0.03136 -0.99199 D29 2.07633 0.00147 0.06230 0.02950 0.09292 2.16925 D30 0.96918 -0.00010 0.06014 -0.02546 0.03220 1.00138 D31 -2.21432 0.00086 0.07041 0.02548 0.09376 -2.12056 D32 3.08328 0.00039 0.07616 -0.01329 0.06210 -3.13781 D33 -0.10022 0.00135 0.08643 0.03765 0.12366 0.02344 D34 0.89395 0.00013 0.03298 0.02674 0.05870 0.95265 D35 -1.25746 0.00029 0.03080 0.04412 0.07431 -1.18315 D36 2.96667 0.00034 0.04292 0.04145 0.08328 3.04995 D37 3.00403 0.00017 0.01880 0.03005 0.04875 3.05279 D38 0.85263 0.00034 0.01663 0.04743 0.06436 0.91699 D39 -1.20643 0.00038 0.02874 0.04476 0.07333 -1.13310 D40 -1.15663 0.00088 0.02989 0.04162 0.07195 -1.08468 D41 2.97514 0.00105 0.02772 0.05901 0.08757 3.06271 D42 0.91609 0.00109 0.03983 0.05633 0.09653 1.01262 D43 -1.20271 0.00070 0.02656 0.03588 0.06325 -1.13946 D44 0.91878 0.00073 0.01853 0.04456 0.06408 0.98285 D45 3.06154 0.00115 0.00762 0.04726 0.05857 3.12011 D46 2.96488 0.00026 0.02364 0.03015 0.05361 3.01848 D47 -1.19682 0.00030 0.01561 0.03884 0.05443 -1.14239 D48 0.94595 0.00071 0.00470 0.04153 0.04892 0.99487 D49 0.78139 0.00003 0.03086 0.04160 0.07178 0.85316 D50 2.90287 0.00007 0.02283 0.05029 0.07260 2.97547 D51 -1.23754 0.00049 0.01192 0.05299 0.06709 -1.17045 D52 -2.19626 0.00064 0.06710 0.02697 0.09256 -2.10371 D53 0.98059 -0.00059 0.06004 -0.03091 0.02853 1.00912 D54 2.08249 0.00139 0.06323 0.02870 0.09329 2.17578 D55 -1.02385 0.00015 0.05617 -0.02918 0.02926 -0.99458 D56 -0.08570 0.00144 0.08232 0.04091 0.12341 0.03771 D57 3.09115 0.00021 0.07527 -0.01697 0.05938 -3.13265 D58 0.24336 -0.00067 -0.05904 -0.05237 -0.11173 0.13163 D59 -1.83993 -0.00091 -0.07140 -0.06027 -0.13043 -1.97036 D60 2.37557 -0.00137 -0.05065 -0.07603 -0.12474 2.25082 D61 2.40203 -0.00135 -0.06744 -0.07531 -0.14399 2.25804 D62 0.31875 -0.00159 -0.07980 -0.08321 -0.16270 0.15605 D63 -1.74895 -0.00205 -0.05905 -0.09897 -0.15701 -1.90596 D64 -1.88821 -0.00058 -0.06775 -0.05655 -0.12676 -2.01498 D65 2.31169 -0.00082 -0.08011 -0.06445 -0.14547 2.16622 D66 0.24400 -0.00128 -0.05936 -0.08021 -0.13978 0.10421 D67 -2.31504 0.00134 0.07056 0.06935 0.14282 -2.17221 D68 0.86487 0.00048 0.11961 -0.02360 0.09843 0.96330 D69 -0.25135 0.00112 0.07101 0.08243 0.15365 -0.09770 D70 2.92856 0.00026 0.12005 -0.01053 0.10926 3.03782 D71 1.78986 0.00181 0.07255 0.09798 0.17050 1.96036 D72 -1.31342 0.00095 0.12159 0.00502 0.12611 -1.18731 D73 1.90340 0.00049 0.05984 0.04385 0.10087 2.00427 D74 -1.27207 0.00037 0.07709 0.04340 0.11821 -1.15386 D75 -0.17145 0.00079 0.03410 0.05458 0.08870 -0.08275 D76 2.93626 0.00067 0.05134 0.05413 0.10604 3.04230 D77 -2.25700 0.00074 0.06068 0.04246 0.10345 -2.15355 D78 0.85072 0.00062 0.07792 0.04201 0.12078 0.97150 D79 0.09638 0.00026 -0.08491 0.02474 -0.06025 0.03613 D80 -3.00019 -0.00075 -0.09562 -0.02995 -0.12651 -3.12670 D81 -3.00737 -0.00105 -0.09220 -0.03738 -0.12914 -3.13651 D82 0.17925 -0.00206 -0.10292 -0.09207 -0.19540 -0.01615 D83 0.01736 -0.00003 0.01097 -0.00326 0.00667 0.02404 D84 -3.09681 0.00007 -0.00376 -0.00263 -0.00743 -3.10425 D85 0.15351 -0.00075 -0.05312 -0.05197 -0.10460 0.04891 D86 -3.01830 -0.00014 -0.09234 0.02069 -0.06956 -3.08787 Item Value Threshold Converged? Maximum Force 0.006539 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.535021 0.001800 NO RMS Displacement 0.099118 0.001200 NO Predicted change in Energy=-4.450689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.388513 0.443155 -0.085257 2 6 0 -2.927136 0.048357 0.158380 3 6 0 -3.151670 2.605351 -0.029396 4 6 0 -4.543382 1.957375 -0.047216 5 1 0 -4.700428 0.058902 -1.092487 6 1 0 -5.041006 -0.050181 0.674695 7 1 0 -5.130482 2.323537 -0.922383 8 1 0 -5.091856 2.268256 0.879209 9 6 0 -2.155261 0.532757 -1.072762 10 6 0 -2.390399 2.051971 -1.238250 11 1 0 -3.205993 3.719462 -0.093186 12 1 0 -2.833847 -1.056794 0.291678 13 6 0 -2.499198 2.135234 1.233834 14 1 0 -2.175128 2.868115 1.977520 15 6 0 -2.405978 0.802965 1.341530 16 1 0 -1.978931 0.250915 2.183389 17 1 0 -2.984194 2.263286 -2.166937 18 1 0 -2.481189 -0.028658 -1.987610 19 8 0 -0.032090 1.631012 -1.194771 20 6 0 -1.003672 2.624151 -1.372200 21 8 0 -0.576927 3.740739 -1.611358 22 6 0 -0.658922 0.395192 -0.976437 23 8 0 0.094785 -0.535574 -0.750198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533247 0.000000 3 C 2.491585 2.573693 0.000000 4 C 1.522595 2.509756 1.535270 0.000000 5 H 1.122253 2.170102 3.164367 2.172890 0.000000 6 H 1.116537 2.178242 3.334244 2.190677 1.803004 7 H 2.187952 3.346525 2.189188 1.115652 2.311374 8 H 2.180798 3.183325 2.168760 1.120595 2.986979 9 C 2.443483 1.531713 2.525290 2.963850 2.588977 10 C 2.812497 2.500626 1.532022 2.462285 3.054472 11 H 3.483189 3.690266 1.117257 2.212616 4.078190 12 H 2.192923 1.117063 3.689906 3.481749 2.577754 13 C 2.858784 2.386376 1.497492 2.418970 3.816849 14 H 3.877441 3.438869 2.247307 3.246171 4.867623 15 C 2.468933 1.496958 2.384133 2.798174 3.426743 16 H 3.315086 2.245169 3.437311 3.803159 4.263189 17 H 3.101351 3.211894 2.171206 2.649125 2.993194 18 H 2.734856 2.193188 3.349948 3.458626 2.394563 19 O 4.649779 3.566105 3.469757 4.666385 4.927004 20 C 4.227306 3.560492 2.533253 3.837932 4.508298 21 O 5.266045 4.721137 3.228158 4.621655 5.552334 22 C 3.834886 2.559863 3.463449 4.288694 4.057133 23 O 4.636811 3.209127 4.574324 5.312398 4.844031 6 7 8 9 10 6 H 0.000000 7 H 2.862377 0.000000 8 H 2.327995 1.802854 0.000000 9 C 3.423587 3.475838 3.930106 0.000000 10 C 3.886401 2.771566 3.439227 1.546184 0.000000 11 H 4.262290 2.517902 2.570608 3.495525 2.181030 12 H 2.455916 4.263228 4.061989 2.202010 3.493100 13 C 3.398450 3.407109 2.620177 2.829596 2.475878 14 H 4.292675 4.176137 3.173865 3.841681 3.324697 15 C 2.848841 3.854915 3.094310 2.442270 2.866274 16 H 3.426824 4.886088 3.932029 3.273079 3.888537 17 H 4.202080 2.481753 3.704223 2.208863 1.122366 18 H 3.693372 3.699498 4.506667 1.121768 2.213323 19 O 5.604512 5.152416 5.505334 2.393513 2.395980 20 C 5.257556 4.162123 4.680678 2.406190 1.506103 21 O 6.286900 4.818508 5.362435 3.615573 2.505959 22 C 4.703961 4.869937 5.157780 1.505733 2.410700 23 O 5.351848 5.958824 6.116999 2.511591 3.620735 11 12 13 14 15 11 H 0.000000 12 H 4.806166 0.000000 13 C 2.184106 3.344950 0.000000 14 H 2.464812 4.322139 1.093253 0.000000 15 C 3.347296 2.178065 1.339862 2.173158 0.000000 16 H 4.326580 2.453478 2.173244 2.632605 1.093551 17 H 2.543637 4.134044 3.437566 4.265786 3.843984 18 H 4.261759 2.525190 3.880781 4.920084 3.432263 19 O 3.955853 4.157364 3.498426 4.023241 3.571251 20 C 2.772328 4.434793 3.044184 3.557029 3.556334 21 O 3.035999 5.633077 3.790500 4.024396 4.549230 22 C 4.280009 2.906317 3.361497 4.140059 2.931119 23 O 5.425139 3.151835 4.218809 4.917118 3.524320 16 17 18 19 20 16 H 0.000000 17 H 4.897502 0.000000 18 H 4.210423 2.353333 0.000000 19 O 4.136040 3.171717 3.062872 0.000000 20 C 4.384700 2.164324 3.098255 1.400634 0.000000 21 O 5.342713 2.878623 4.239827 2.218408 1.219047 22 C 3.427498 3.211534 2.126682 1.402797 2.289921 23 O 3.677607 4.395552 2.902378 2.215364 3.402551 21 22 23 21 O 0.000000 22 C 3.406249 0.000000 23 O 4.413575 1.218845 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 2.337456 0.591761 -0.731447 2 6 0 1.135583 1.275403 -0.068890 3 6 0 1.012251 -1.275310 0.251342 4 6 0 2.342906 -0.897526 -0.414757 5 1 0 2.266609 0.739392 -1.841689 6 1 0 3.281155 1.081918 -0.391104 7 1 0 2.500605 -1.504191 -1.337670 8 1 0 3.176409 -1.140609 0.293704 9 6 0 -0.100968 0.735861 -0.794135 10 6 0 -0.102311 -0.806783 -0.689575 11 1 0 0.925778 -2.375914 0.422970 12 1 0 1.212745 2.385943 -0.161495 13 6 0 0.957122 -0.490937 1.525784 14 1 0 0.878841 -1.018768 2.479969 15 6 0 1.046984 0.835491 1.359225 16 1 0 1.041187 1.588324 2.152361 17 1 0 0.056002 -1.273508 -1.697945 18 1 0 -0.105136 1.068316 -1.865499 19 8 0 -2.200375 0.028042 0.111619 20 6 0 -1.480286 -1.137499 -0.179518 21 8 0 -2.075716 -2.184465 0.008633 22 6 0 -1.418186 1.151530 -0.194645 23 8 0 -1.926097 2.226066 0.075510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3114799 0.8836481 0.6616206 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7018545063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_Product_AM1_Opt_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998728 -0.042212 0.001258 -0.027550 Ang= -5.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.158277195873 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9967 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 -0.003992521 -0.002088318 -0.002247472 2 6 0.000840717 -0.004342812 -0.001045722 3 6 -0.002218057 0.003409852 -0.001176352 4 6 -0.002112498 0.001409578 0.001633369 5 1 -0.000729627 -0.000630161 0.000737585 6 1 -0.000538451 0.000837106 0.001781940 7 1 -0.000331351 -0.000099580 -0.001960012 8 1 -0.000554699 0.000001457 -0.000304325 9 6 -0.001031673 -0.002903688 -0.004902606 10 6 -0.000883777 0.000933089 -0.004526502 11 1 -0.001015669 0.000809664 0.000430362 12 1 0.001270429 -0.000978848 -0.000886337 13 6 0.002337355 0.005421512 0.004143224 14 1 0.000613713 0.000098450 0.000528533 15 6 0.001875297 -0.004386558 0.004994863 16 1 0.000006792 0.000169033 0.000850564 17 1 0.001513722 0.000853732 -0.000526294 18 1 -0.002214514 -0.000543815 0.000135264 19 8 -0.002821830 -0.000509713 -0.001565518 20 6 0.004978637 -0.002402823 0.001030304 21 8 -0.000050979 0.002012113 -0.000090515 22 6 0.005021748 0.005526569 0.004335013 23 8 0.000037240 -0.002595838 -0.001369367 ------------------------------------------------------------------- Cartesian Forces: Max 0.005526569 RMS 0.002356459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005892233 RMS 0.001353765 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.99D-03 DEPred=-4.45D-03 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 9.30D-01 DXNew= 2.4000D+00 2.7900D+00 Trust test= 8.98D-01 RLast= 9.30D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00407 0.00537 0.00688 0.00768 Eigenvalues --- 0.00902 0.01267 0.01868 0.02136 0.02920 Eigenvalues --- 0.03164 0.03726 0.04397 0.04487 0.04746 Eigenvalues --- 0.04830 0.04942 0.04990 0.05115 0.05556 Eigenvalues --- 0.05699 0.06375 0.07399 0.07676 0.08022 Eigenvalues --- 0.08113 0.08342 0.08731 0.09397 0.10596 Eigenvalues --- 0.12256 0.15732 0.15995 0.16366 0.18598 Eigenvalues --- 0.20763 0.22263 0.24093 0.24991 0.25239 Eigenvalues --- 0.25555 0.26275 0.27223 0.28190 0.29261 Eigenvalues --- 0.29958 0.30568 0.35238 0.36764 0.37119 Eigenvalues --- 0.37189 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.38610 0.42632 Eigenvalues --- 0.52302 0.80231 0.92142 RFO step: Lambda=-2.41085505D-03 EMin= 3.28622175D-03 Quartic linear search produced a step of 0.13068. Iteration 1 RMS(Cart)= 0.05608388 RMS(Int)= 0.00185655 Iteration 2 RMS(Cart)= 0.00213042 RMS(Int)= 0.00049146 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00049145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89742 0.00542 -0.00192 0.00798 0.00619 2.90361 R2 2.87729 0.00356 -0.00222 0.00594 0.00403 2.88132 R3 2.12075 -0.00024 -0.00010 -0.00422 -0.00432 2.11643 R4 2.10995 0.00116 -0.00001 0.00027 0.00026 2.11021 R5 2.89452 0.00377 -0.00251 0.00943 0.00685 2.90137 R6 2.11094 0.00097 -0.00016 -0.00061 -0.00078 2.11017 R7 2.82884 0.00572 -0.00322 0.01480 0.01160 2.84045 R8 2.90124 0.00376 -0.00338 0.00701 0.00372 2.90496 R9 2.89510 0.00562 -0.00192 0.00784 0.00573 2.90083 R10 2.11131 0.00083 -0.00023 -0.00104 -0.00127 2.11004 R11 2.82985 0.00576 -0.00267 0.01776 0.01515 2.84500 R12 2.10828 0.00168 -0.00011 0.00176 0.00165 2.10993 R13 2.11762 0.00002 -0.00064 -0.00407 -0.00471 2.11291 R14 2.92186 0.00313 -0.00115 0.00911 0.00674 2.92861 R15 2.11983 0.00081 0.00030 -0.00047 -0.00017 2.11966 R16 2.84542 0.00365 -0.00210 0.01347 0.01157 2.85699 R17 2.12096 -0.00020 0.00068 -0.00255 -0.00187 2.11909 R18 2.84612 0.00307 -0.00005 0.01550 0.01485 2.86098 R19 2.06595 0.00061 -0.00008 0.00017 0.00009 2.06604 R20 2.53197 0.00589 -0.00161 0.01104 0.00952 2.54149 R21 2.06651 0.00057 -0.00004 0.00006 0.00002 2.06653 R22 2.64682 -0.00132 0.00034 -0.00311 -0.00234 2.64448 R23 2.65090 -0.00113 -0.00047 -0.00312 -0.00268 2.64822 R24 2.30367 0.00184 -0.00031 0.00543 0.00512 2.30879 R25 2.30328 0.00175 -0.00006 0.00511 0.00505 2.30833 A1 1.92736 -0.00010 0.00162 -0.00150 -0.00124 1.92611 A2 1.89585 0.00001 0.00131 0.00366 0.00526 1.90111 A3 1.91248 0.00048 -0.00307 0.00194 -0.00068 1.91179 A4 1.91205 -0.00006 0.00042 0.00476 0.00552 1.91757 A5 1.94225 -0.00038 0.00002 -0.01157 -0.01114 1.93110 A6 1.87252 0.00006 -0.00030 0.00320 0.00271 1.87523 A7 1.84539 -0.00053 -0.00035 0.00456 0.00362 1.84901 A8 1.93190 0.00070 -0.00217 0.00637 0.00459 1.93649 A9 1.90458 -0.00012 -0.00150 -0.00910 -0.01071 1.89387 A10 1.94626 -0.00013 0.00195 -0.00827 -0.00601 1.94024 A11 1.87592 0.00045 0.00240 0.00807 0.01049 1.88641 A12 1.95555 -0.00038 -0.00020 -0.00141 -0.00171 1.95384 A13 1.86380 -0.00035 -0.00002 0.00078 0.00023 1.86404 A14 1.95642 0.00002 0.00201 -0.00551 -0.00311 1.95330 A15 1.84654 0.00026 0.00193 0.01061 0.01242 1.85896 A16 1.91697 0.00035 -0.00201 0.00335 0.00165 1.91862 A17 1.91316 0.00018 -0.00232 -0.00621 -0.00860 1.90456 A18 1.96319 -0.00046 0.00052 -0.00284 -0.00244 1.96075 A19 1.90480 0.00064 0.00092 0.00974 0.00926 1.91406 A20 1.93941 -0.00060 -0.00075 -0.00952 -0.00989 1.92952 A21 1.92446 -0.00017 0.00158 -0.00107 0.00089 1.92535 A22 1.92582 0.00003 -0.00264 -0.00203 -0.00414 1.92168 A23 1.89336 -0.00015 0.00137 -0.00020 0.00146 1.89481 A24 1.87539 0.00023 -0.00040 0.00308 0.00246 1.87785 A25 1.89666 0.00095 -0.00027 0.00958 0.00834 1.90500 A26 1.92924 -0.00075 -0.00367 -0.01096 -0.01452 1.91472 A27 2.00476 0.00000 0.00086 -0.01067 -0.00884 1.99592 A28 1.93935 -0.00001 0.00085 0.00110 0.00233 1.94168 A29 1.82115 -0.00133 0.00195 -0.00497 -0.00345 1.81770 A30 1.87044 0.00111 0.00071 0.01642 0.01705 1.88749 A31 1.92413 -0.00025 0.00213 -0.00521 -0.00391 1.92022 A32 1.89863 0.00000 0.00182 0.00232 0.00411 1.90274 A33 1.97194 0.00065 -0.00270 0.00050 -0.00095 1.97099 A34 1.93265 0.00019 -0.00190 0.00649 0.00507 1.93772 A35 1.81602 -0.00039 0.00069 0.00120 0.00097 1.81699 A36 1.91985 -0.00021 -0.00018 -0.00521 -0.00536 1.91448 A37 2.08580 0.00074 -0.00089 0.00419 0.00337 2.08917 A38 1.99355 -0.00058 0.00062 -0.00120 -0.00098 1.99257 A39 2.20343 -0.00016 0.00029 -0.00282 -0.00245 2.20097 A40 1.99708 -0.00041 0.00052 -0.00170 -0.00163 1.99545 A41 2.08281 0.00077 -0.00083 0.00508 0.00434 2.08715 A42 2.20311 -0.00037 0.00040 -0.00321 -0.00271 2.20040 A43 1.91178 0.00135 0.00004 0.00202 0.00166 1.91344 A44 1.93697 0.00003 0.00023 0.00182 -0.00019 1.93678 A45 2.32917 -0.00088 0.00047 -0.00829 -0.00752 2.32165 A46 2.01694 0.00085 -0.00066 0.00563 0.00526 2.02220 A47 1.93223 0.00033 0.00129 0.00441 0.00367 1.93589 A48 2.34083 -0.00182 -0.00089 -0.01401 -0.01616 2.32467 A49 2.01011 0.00150 -0.00033 0.01012 0.00843 2.01854 D1 -1.18692 0.00058 0.00668 0.04371 0.05064 -1.13628 D2 2.98606 0.00067 0.00575 0.04736 0.05312 3.03918 D3 0.82619 0.00077 0.00858 0.05111 0.05954 0.88573 D4 0.91024 0.00045 0.00895 0.05094 0.05999 0.97023 D5 -1.19997 0.00055 0.00801 0.05459 0.06247 -1.13749 D6 2.92334 0.00064 0.01084 0.05834 0.06890 2.99224 D7 2.95080 0.00080 0.00763 0.05795 0.06588 3.01668 D8 0.84060 0.00089 0.00669 0.06160 0.06836 0.90896 D9 -1.31928 0.00098 0.00952 0.06535 0.07479 -1.24450 D10 0.17628 -0.00047 -0.01332 -0.06382 -0.07728 0.09900 D11 2.30389 -0.00039 -0.01650 -0.06601 -0.08274 2.22115 D12 -1.90177 -0.00059 -0.01646 -0.06893 -0.08537 -1.98715 D13 -1.91112 -0.00039 -0.01617 -0.07041 -0.08652 -1.99764 D14 0.21649 -0.00030 -0.01935 -0.07260 -0.09198 0.12451 D15 2.29401 -0.00050 -0.01930 -0.07551 -0.09461 2.19940 D16 2.30429 -0.00019 -0.01608 -0.07028 -0.08650 2.21780 D17 -1.85128 -0.00010 -0.01926 -0.07247 -0.09195 -1.94323 D18 0.22624 -0.00030 -0.01921 -0.07538 -0.09458 0.13165 D19 0.98814 0.00007 0.00909 0.03090 0.03975 1.02789 D20 -1.14442 -0.00007 0.01059 0.03021 0.04068 -1.10374 D21 3.01990 -0.00096 0.01187 0.02473 0.03571 3.05561 D22 3.08899 0.00051 0.00735 0.03684 0.04419 3.13318 D23 0.95643 0.00038 0.00884 0.03615 0.04511 1.00154 D24 -1.16243 -0.00051 0.01012 0.03067 0.04014 -1.12228 D25 -1.04448 0.00026 0.00985 0.03530 0.04531 -0.99917 D26 3.10615 0.00012 0.01135 0.03462 0.04624 -3.13080 D27 0.98729 -0.00077 0.01263 0.02914 0.04127 1.02855 D28 -0.99199 0.00002 0.00410 -0.00707 -0.00267 -0.99466 D29 2.16925 0.00010 0.01214 -0.01538 -0.00284 2.16642 D30 1.00138 -0.00043 0.00421 -0.00208 0.00159 1.00297 D31 -2.12056 -0.00034 0.01225 -0.01038 0.00143 -2.11914 D32 -3.13781 -0.00053 0.00812 -0.00780 0.00016 -3.13765 D33 0.02344 -0.00045 0.01616 -0.01610 -0.00001 0.02343 D34 0.95265 0.00001 0.00767 0.04254 0.04993 1.00258 D35 -1.18315 0.00031 0.00971 0.04930 0.05887 -1.12428 D36 3.04995 0.00010 0.01088 0.04686 0.05740 3.10735 D37 3.05279 0.00023 0.00637 0.04393 0.05028 3.10306 D38 0.91699 0.00053 0.00841 0.05069 0.05922 0.97621 D39 -1.13310 0.00032 0.00958 0.04825 0.05775 -1.07535 D40 -1.08468 -0.00015 0.00940 0.04419 0.05369 -1.03099 D41 3.06271 0.00014 0.01144 0.05095 0.06263 3.12534 D42 1.01262 -0.00007 0.01262 0.04851 0.06116 1.07378 D43 -1.13946 0.00054 0.00827 0.03170 0.04012 -1.09934 D44 0.98285 0.00062 0.00837 0.03794 0.04658 1.02943 D45 3.12011 0.00079 0.00765 0.03329 0.04203 -3.12104 D46 3.01848 0.00053 0.00701 0.03596 0.04279 3.06128 D47 -1.14239 0.00061 0.00711 0.04220 0.04925 -1.09314 D48 0.99487 0.00078 0.00639 0.03754 0.04471 1.03958 D49 0.85316 0.00075 0.00938 0.04147 0.05053 0.90369 D50 2.97547 0.00083 0.00949 0.04771 0.05698 3.03246 D51 -1.17045 0.00100 0.00877 0.04305 0.05244 -1.11801 D52 -2.10371 -0.00016 0.01210 -0.00856 0.00318 -2.10053 D53 1.00912 -0.00002 0.00373 -0.00246 0.00102 1.01014 D54 2.17578 0.00003 0.01219 -0.01206 0.00057 2.17635 D55 -0.99458 0.00017 0.00382 -0.00596 -0.00158 -0.99616 D56 0.03771 -0.00024 0.01613 -0.00995 0.00623 0.04394 D57 -3.13265 -0.00009 0.00776 -0.00385 0.00408 -3.12857 D58 0.13163 -0.00063 -0.01460 -0.05234 -0.06695 0.06469 D59 -1.97036 -0.00058 -0.01704 -0.05604 -0.07282 -2.04317 D60 2.25082 -0.00021 -0.01630 -0.05375 -0.06953 2.18129 D61 2.25804 -0.00093 -0.01882 -0.05894 -0.07804 2.18000 D62 0.15605 -0.00089 -0.02126 -0.06264 -0.08391 0.07214 D63 -1.90596 -0.00052 -0.02052 -0.06035 -0.08063 -1.98659 D64 -2.01498 -0.00036 -0.01657 -0.04197 -0.05891 -2.07388 D65 2.16622 -0.00032 -0.01901 -0.04566 -0.06478 2.10144 D66 0.10421 0.00005 -0.01827 -0.04337 -0.06149 0.04272 D67 -2.17221 -0.00071 0.01866 -0.00477 0.01475 -2.15746 D68 0.96330 0.00076 0.01286 0.11155 0.12469 1.08800 D69 -0.09770 -0.00044 0.02008 -0.00214 0.01789 -0.07981 D70 3.03782 0.00103 0.01428 0.11417 0.12783 -3.11754 D71 1.96036 -0.00059 0.02228 0.00414 0.02666 1.98702 D72 -1.18731 0.00088 0.01648 0.12046 0.13660 -1.05071 D73 2.00427 -0.00002 0.01318 0.07120 0.08374 2.08801 D74 -1.15386 -0.00010 0.01545 0.00340 0.01824 -1.13562 D75 -0.08275 0.00018 0.01159 0.07648 0.08835 0.00560 D76 3.04230 0.00010 0.01386 0.00867 0.02285 3.06516 D77 -2.15355 0.00028 0.01352 0.07075 0.08449 -2.06906 D78 0.97150 0.00020 0.01578 0.00295 0.01900 0.99050 D79 0.03613 -0.00004 -0.00787 -0.01240 -0.02022 0.01591 D80 -3.12670 -0.00011 -0.01653 -0.00332 -0.01995 3.13654 D81 -3.13651 0.00013 -0.01688 -0.00568 -0.02242 3.12426 D82 -0.01615 0.00006 -0.02553 0.00340 -0.02215 -0.03830 D83 0.02404 -0.00050 0.00087 -0.08133 -0.08091 -0.05687 D84 -3.10425 -0.00042 -0.00097 -0.02663 -0.02759 -3.13184 D85 0.04891 0.00064 -0.01367 0.05121 0.03800 0.08691 D86 -3.08787 -0.00052 -0.00909 -0.04096 -0.05077 -3.13863 Item Value Threshold Converged? Maximum Force 0.005892 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.332375 0.001800 NO RMS Displacement 0.056016 0.001200 NO Predicted change in Energy=-1.528766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.388407 0.425569 -0.047717 2 6 0 -2.913291 0.053480 0.167896 3 6 0 -3.171591 2.612992 -0.036278 4 6 0 -4.553275 1.940905 -0.084737 5 1 0 -4.737619 -0.019039 -1.014517 6 1 0 -5.008556 -0.018110 0.768078 7 1 0 -5.099892 2.253326 -1.006818 8 1 0 -5.149111 2.288161 0.795346 9 6 0 -2.167966 0.542713 -1.082068 10 6 0 -2.372762 2.071722 -1.230130 11 1 0 -3.246612 3.725151 -0.101345 12 1 0 -2.795028 -1.048727 0.302295 13 6 0 -2.518674 2.157199 1.241418 14 1 0 -2.220888 2.895409 1.990869 15 6 0 -2.395170 0.822466 1.350909 16 1 0 -1.948314 0.283933 2.191251 17 1 0 -2.921831 2.314204 -2.177339 18 1 0 -2.542636 -0.006979 -1.985184 19 8 0 -0.017834 1.601743 -1.215727 20 6 0 -0.966166 2.627410 -1.299290 21 8 0 -0.521715 3.750572 -1.482758 22 6 0 -0.666746 0.375451 -1.018287 23 8 0 0.062665 -0.600029 -0.926083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536524 0.000000 3 C 2.503117 2.580602 0.000000 4 C 1.524728 2.513114 1.537238 0.000000 5 H 1.119967 2.175209 3.215119 2.177121 0.000000 6 H 1.116673 2.180706 3.308191 2.184562 1.803067 7 H 2.183296 3.316700 2.188528 1.116527 2.301075 8 H 2.181439 3.222791 2.169723 1.118103 2.961099 9 C 2.452338 1.535340 2.527251 2.939270 2.631207 10 C 2.858451 2.513950 1.535052 2.466511 3.163910 11 H 3.491964 3.696587 1.116583 2.211601 4.132305 12 H 2.198844 1.116652 3.696569 3.489860 2.562794 13 C 2.855926 2.394536 1.505508 2.438251 3.840439 14 H 3.867051 3.446623 2.256749 3.264850 4.884699 15 C 2.467119 1.503099 2.394389 2.823012 3.433721 16 H 3.314678 2.253498 3.447145 3.835556 4.260159 17 H 3.202042 3.257463 2.176189 2.679542 3.176990 18 H 2.710672 2.185588 3.325368 3.383581 2.400061 19 O 4.674349 3.563032 3.515666 4.686618 4.994376 20 C 4.257496 3.545285 2.541517 3.848868 4.616130 21 O 5.297763 4.702423 3.226179 4.634958 5.674775 22 C 3.846463 2.560792 3.499311 4.292699 4.089944 23 O 4.651388 3.237310 4.644961 5.335832 4.836124 6 7 8 9 10 6 H 0.000000 7 H 2.884098 0.000000 8 H 2.310711 1.803173 0.000000 9 C 3.436061 3.395298 3.931730 0.000000 10 C 3.912498 2.742278 3.443474 1.549752 0.000000 11 H 4.227569 2.533929 2.547253 3.500457 2.184398 12 H 2.485725 4.234351 4.113348 2.200534 3.501976 13 C 3.339990 3.424397 2.671204 2.850991 2.477326 14 H 4.213657 4.205599 3.220638 3.870519 3.328116 15 C 2.806429 3.862869 3.168770 2.459524 2.867560 16 H 3.388470 4.902917 4.026236 3.290871 3.883580 17 H 4.297625 2.473413 3.714607 2.214974 1.121374 18 H 3.696124 3.550456 4.448902 1.121677 2.218099 19 O 5.609519 5.127916 5.553880 2.400515 2.401410 20 C 5.254874 4.160910 4.690375 2.416086 1.513963 21 O 6.277019 4.840245 5.361081 3.627817 2.511719 22 C 4.711401 4.814491 5.199934 1.511855 2.415099 23 O 5.378298 5.899164 6.202222 2.511156 3.627947 11 12 13 14 15 11 H 0.000000 12 H 4.812148 0.000000 13 C 2.188922 3.352057 0.000000 14 H 2.473447 4.328641 1.093301 0.000000 15 C 3.355529 2.181935 1.344899 2.176469 0.000000 16 H 4.334000 2.461922 2.176378 2.633298 1.093560 17 H 2.531008 4.180187 3.446024 4.266506 3.866676 18 H 4.239484 2.526163 3.885254 4.933191 3.440820 19 O 4.021904 4.128219 3.549689 4.099912 3.584218 20 C 2.800096 4.407244 3.014395 3.531473 3.510474 21 O 3.055161 5.602468 3.734677 3.960375 4.484786 22 C 4.326312 2.881285 3.422065 4.221441 2.966540 23 O 5.508056 3.142714 4.354730 5.093261 3.639936 16 17 18 19 20 16 H 0.000000 17 H 4.914703 0.000000 18 H 4.228529 2.359789 0.000000 19 O 4.131692 3.140939 3.091064 0.000000 20 C 4.317450 2.166494 3.145746 1.399396 0.000000 21 O 5.248915 2.882041 4.296016 2.223212 1.221757 22 C 3.457155 3.191798 2.144786 1.401378 2.289090 23 O 3.813554 4.354952 2.874194 2.222200 3.407952 21 22 23 21 O 0.000000 22 C 3.410016 0.000000 23 O 4.424830 1.221517 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 2.342427 0.699707 -0.665286 2 6 0 1.105122 1.292188 0.026775 3 6 0 1.055914 -1.284773 0.154662 4 6 0 2.357123 -0.817775 -0.517549 5 1 0 2.319089 0.976301 -1.750311 6 1 0 3.266304 1.147035 -0.225619 7 1 0 2.471335 -1.307578 -1.514385 8 1 0 3.220318 -1.137664 0.117053 9 6 0 -0.107378 0.766315 -0.754614 10 6 0 -0.100736 -0.783059 -0.721025 11 1 0 1.009702 -2.396670 0.245816 12 1 0 1.138094 2.408308 0.016754 13 6 0 0.995268 -0.597817 1.492932 14 1 0 0.956891 -1.195682 2.407477 15 6 0 1.032370 0.744842 1.424783 16 1 0 0.995711 1.433902 2.273150 17 1 0 0.011496 -1.207336 -1.752952 18 1 0 -0.073964 1.150262 -1.808002 19 8 0 -2.215317 0.002187 0.102812 20 6 0 -1.461534 -1.145919 -0.165467 21 8 0 -2.031096 -2.211635 0.014917 22 6 0 -1.444615 1.143098 -0.158344 23 8 0 -1.998430 2.212982 0.043498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3055157 0.8758001 0.6557673 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6885550996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_Product_AM1_Opt_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 -0.020602 -0.000986 -0.008847 Ang= -2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.159350208042 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9966 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 -0.000361251 -0.000428994 -0.000487212 2 6 0.001035955 0.001120942 0.000664753 3 6 0.000509156 -0.001741377 0.001932154 4 6 0.001262197 0.000646489 0.000561894 5 1 -0.000500088 -0.000702657 -0.000075044 6 1 -0.000192339 -0.000026894 0.001541776 7 1 -0.000134093 0.000461628 -0.001475296 8 1 -0.000933283 0.000298240 0.000743539 9 6 0.000909410 0.000785270 0.001753164 10 6 0.002273607 0.000436813 0.002066947 11 1 -0.000822473 0.000826464 0.000442572 12 1 0.000807038 -0.000884779 -0.000747658 13 6 -0.001429608 -0.001148847 -0.001051396 14 1 0.000737698 0.000086273 -0.000321669 15 6 -0.000046062 0.001535359 -0.001204952 16 1 -0.000677693 0.000052830 0.000459871 17 1 0.001590070 0.000597346 -0.000452417 18 1 -0.000072979 -0.000060797 -0.000035846 19 8 -0.002494105 -0.000236477 0.004222695 20 6 0.000358606 -0.000028617 -0.006708460 21 8 -0.001593140 -0.004162887 0.002853988 22 6 0.002328450 -0.001255130 -0.006768233 23 8 -0.002555074 0.003829802 0.002084830 ------------------------------------------------------------------- Cartesian Forces: Max 0.006768233 RMS 0.001808871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004835072 RMS 0.000849875 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.07D-03 DEPred=-1.53D-03 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 4.0363D+00 1.6660D+00 Trust test= 7.02D-01 RLast= 5.55D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00467 0.00646 0.00720 0.00899 Eigenvalues --- 0.01224 0.01413 0.01856 0.02108 0.02897 Eigenvalues --- 0.03160 0.03693 0.04340 0.04465 0.04752 Eigenvalues --- 0.04831 0.04953 0.04977 0.05120 0.05547 Eigenvalues --- 0.05674 0.06379 0.07455 0.07754 0.08008 Eigenvalues --- 0.08140 0.08320 0.08745 0.09414 0.10554 Eigenvalues --- 0.12280 0.15720 0.15992 0.16345 0.18640 Eigenvalues --- 0.20913 0.22255 0.24135 0.24871 0.25365 Eigenvalues --- 0.25685 0.26317 0.27032 0.28316 0.29496 Eigenvalues --- 0.30331 0.31115 0.35012 0.36726 0.37046 Eigenvalues --- 0.37180 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37341 0.38323 0.41317 Eigenvalues --- 0.51606 0.80235 0.95031 RFO step: Lambda=-2.04220256D-03 EMin= 2.09046169D-03 Quartic linear search produced a step of -0.09830. Iteration 1 RMS(Cart)= 0.04684172 RMS(Int)= 0.00223578 Iteration 2 RMS(Cart)= 0.00211451 RMS(Int)= 0.00075929 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00075929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90361 0.00078 -0.00061 0.01080 0.01013 2.91374 R2 2.88132 0.00098 -0.00040 0.01040 0.00998 2.89129 R3 2.11643 0.00050 0.00042 -0.00239 -0.00196 2.11447 R4 2.11021 0.00124 -0.00003 0.00340 0.00338 2.11358 R5 2.90137 -0.00004 -0.00067 0.01170 0.01086 2.91223 R6 2.11017 0.00087 0.00008 0.00189 0.00197 2.11213 R7 2.84045 -0.00074 -0.00114 0.01439 0.01335 2.85380 R8 2.90496 -0.00027 -0.00037 0.00924 0.00891 2.91387 R9 2.90083 0.00127 -0.00056 0.01092 0.01038 2.91121 R10 2.11004 0.00085 0.00013 0.00143 0.00156 2.11160 R11 2.84500 -0.00183 -0.00149 0.01349 0.01209 2.85709 R12 2.10993 0.00141 -0.00016 0.00521 0.00505 2.11498 R13 2.11291 0.00118 0.00046 -0.00071 -0.00025 2.11266 R14 2.92861 -0.00094 -0.00066 0.00639 0.00536 2.93396 R15 2.11966 0.00008 0.00002 0.00034 0.00036 2.12002 R16 2.85699 -0.00158 -0.00114 0.00955 0.00769 2.86468 R17 2.11909 -0.00027 0.00018 -0.00263 -0.00245 2.11664 R18 2.86098 -0.00296 -0.00146 0.00558 0.00476 2.86574 R19 2.06604 0.00004 -0.00001 0.00067 0.00066 2.06670 R20 2.54149 -0.00172 -0.00094 0.00849 0.00779 2.54928 R21 2.06653 0.00005 0.00000 0.00061 0.00061 2.06714 R22 2.64448 -0.00232 0.00023 -0.00783 -0.00707 2.63741 R23 2.64822 -0.00301 0.00026 -0.00825 -0.00826 2.63996 R24 2.30879 -0.00484 -0.00050 0.00061 0.00011 2.30890 R25 2.30833 -0.00443 -0.00050 0.00074 0.00024 2.30857 A1 1.92611 -0.00054 0.00012 -0.00535 -0.00599 1.92013 A2 1.90111 -0.00001 -0.00052 0.00513 0.00486 1.90598 A3 1.91179 0.00017 0.00007 -0.00037 -0.00017 1.91163 A4 1.91757 0.00037 -0.00054 0.00790 0.00758 1.92514 A5 1.93110 0.00004 0.00110 -0.01031 -0.00901 1.92209 A6 1.87523 -0.00002 -0.00027 0.00346 0.00310 1.87833 A7 1.84901 0.00061 -0.00036 0.00929 0.00886 1.85786 A8 1.93649 0.00007 -0.00045 0.00798 0.00767 1.94416 A9 1.89387 -0.00047 0.00105 -0.01325 -0.01235 1.88152 A10 1.94024 -0.00044 0.00059 -0.01207 -0.01141 1.92884 A11 1.88641 -0.00012 -0.00103 0.00810 0.00701 1.89342 A12 1.95384 0.00035 0.00017 0.00033 0.00061 1.95445 A13 1.86404 0.00054 -0.00002 0.00222 0.00213 1.86616 A14 1.95330 -0.00041 0.00031 -0.00820 -0.00779 1.94551 A15 1.85896 -0.00002 -0.00122 0.01135 0.01001 1.86897 A16 1.91862 0.00023 -0.00016 0.00556 0.00542 1.92404 A17 1.90456 -0.00029 0.00085 -0.00705 -0.00626 1.89831 A18 1.96075 -0.00003 0.00024 -0.00363 -0.00327 1.95748 A19 1.91406 -0.00020 -0.00091 0.00783 0.00630 1.92035 A20 1.92952 0.00021 0.00097 -0.00654 -0.00536 1.92416 A21 1.92535 -0.00005 -0.00009 -0.00183 -0.00177 1.92358 A22 1.92168 -0.00002 0.00041 -0.00318 -0.00260 1.91908 A23 1.89481 0.00004 -0.00014 0.00119 0.00126 1.89607 A24 1.87785 0.00004 -0.00024 0.00250 0.00215 1.88000 A25 1.90500 0.00007 -0.00082 0.00858 0.00756 1.91256 A26 1.91472 0.00002 0.00143 -0.00791 -0.00636 1.90836 A27 1.99592 0.00002 0.00087 -0.01485 -0.01378 1.98214 A28 1.94168 0.00031 -0.00023 0.00434 0.00409 1.94577 A29 1.81770 -0.00044 0.00034 -0.00571 -0.00552 1.81218 A30 1.88749 0.00001 -0.00168 0.01608 0.01440 1.90189 A31 1.92022 -0.00020 0.00038 -0.00700 -0.00714 1.91308 A32 1.90274 0.00032 -0.00040 0.00706 0.00688 1.90963 A33 1.97099 0.00039 0.00009 0.00482 0.00500 1.97599 A34 1.93772 0.00031 -0.00050 0.00955 0.00898 1.94670 A35 1.81699 -0.00036 -0.00010 -0.00089 -0.00041 1.81658 A36 1.91448 -0.00049 0.00053 -0.01373 -0.01348 1.90101 A37 2.08917 -0.00022 -0.00033 0.00382 0.00354 2.09272 A38 1.99257 0.00043 0.00010 -0.00126 -0.00138 1.99119 A39 2.20097 -0.00019 0.00024 -0.00212 -0.00182 2.19915 A40 1.99545 0.00029 0.00016 -0.00144 -0.00149 1.99396 A41 2.08715 0.00000 -0.00043 0.00527 0.00489 2.09204 A42 2.20040 -0.00029 0.00027 -0.00354 -0.00323 2.19717 A43 1.91344 0.00007 -0.00016 0.00125 0.00191 1.91535 A44 1.93678 0.00059 0.00002 0.00510 0.00198 1.93876 A45 2.32165 0.00001 0.00074 -0.00151 -0.00592 2.31573 A46 2.02220 -0.00047 -0.00052 0.00784 0.00205 2.02425 A47 1.93589 0.00024 -0.00036 0.00925 0.00572 1.94161 A48 2.32467 0.00020 0.00159 -0.00881 -0.00937 2.31530 A49 2.01854 -0.00026 -0.00083 0.01011 0.00707 2.02561 D1 -1.13628 0.00011 -0.00498 0.05251 0.04769 -1.08859 D2 3.03918 0.00023 -0.00522 0.05691 0.05166 3.09085 D3 0.88573 0.00006 -0.00585 0.06029 0.05432 0.94005 D4 0.97023 0.00023 -0.00590 0.06220 0.05640 1.02663 D5 -1.13749 0.00034 -0.00614 0.06660 0.06038 -1.07712 D6 2.99224 0.00018 -0.00677 0.06997 0.06303 3.05527 D7 3.01668 0.00029 -0.00648 0.06912 0.06285 3.07954 D8 0.90896 0.00041 -0.00672 0.07352 0.06683 0.97579 D9 -1.24450 0.00024 -0.00735 0.07689 0.06949 -1.17500 D10 0.09900 -0.00034 0.00760 -0.07583 -0.06821 0.03079 D11 2.22115 -0.00037 0.00813 -0.07890 -0.07081 2.15034 D12 -1.98715 -0.00023 0.00839 -0.08108 -0.07262 -2.05977 D13 -1.99764 -0.00022 0.00850 -0.08385 -0.07527 -2.07291 D14 0.12451 -0.00026 0.00904 -0.08692 -0.07787 0.04664 D15 2.19940 -0.00012 0.00930 -0.08910 -0.07968 2.11971 D16 2.21780 -0.00046 0.00850 -0.08672 -0.07823 2.13956 D17 -1.94323 -0.00049 0.00904 -0.08978 -0.08083 -2.02407 D18 0.13165 -0.00035 0.00930 -0.09196 -0.08264 0.04901 D19 1.02789 0.00025 -0.00391 0.03344 0.02945 1.05734 D20 -1.10374 -0.00019 -0.00400 0.02760 0.02360 -1.08014 D21 3.05561 -0.00024 -0.00351 0.02302 0.01922 3.07484 D22 3.13318 0.00047 -0.00434 0.04208 0.03775 -3.11226 D23 1.00154 0.00003 -0.00443 0.03623 0.03190 1.03344 D24 -1.12228 -0.00002 -0.00395 0.03165 0.02752 -1.09477 D25 -0.99917 0.00054 -0.00445 0.04020 0.03587 -0.96330 D26 -3.13080 0.00010 -0.00454 0.03436 0.03002 -3.10078 D27 1.02855 0.00005 -0.00406 0.02978 0.02564 1.05419 D28 -0.99466 -0.00039 0.00026 -0.01019 -0.00975 -1.00441 D29 2.16642 -0.00043 0.00028 -0.02525 -0.02487 2.14154 D30 1.00297 0.00002 -0.00016 -0.00189 -0.00213 1.00084 D31 -2.11914 -0.00001 -0.00014 -0.01696 -0.01726 -2.13640 D32 -3.13765 -0.00039 -0.00002 -0.01128 -0.01127 3.13427 D33 0.02343 -0.00042 0.00000 -0.02634 -0.02639 -0.00296 D34 1.00258 0.00001 -0.00491 0.04941 0.04448 1.04706 D35 -1.12428 -0.00009 -0.00579 0.05452 0.04875 -1.07553 D36 3.10735 -0.00015 -0.00564 0.05262 0.04690 -3.12894 D37 3.10306 0.00040 -0.00494 0.05286 0.04792 -3.13220 D38 0.97621 0.00030 -0.00582 0.05797 0.05219 1.02840 D39 -1.07535 0.00024 -0.00568 0.05606 0.05034 -1.02501 D40 -1.03099 0.00009 -0.00528 0.05095 0.04576 -0.98523 D41 3.12534 -0.00001 -0.00616 0.05606 0.05003 -3.10781 D42 1.07378 -0.00007 -0.00601 0.05415 0.04818 1.12196 D43 -1.09934 -0.00007 -0.00394 0.03454 0.03091 -1.06843 D44 1.02943 0.00040 -0.00458 0.04649 0.04193 1.07136 D45 -3.12104 0.00027 -0.00413 0.03724 0.03301 -3.08803 D46 3.06128 -0.00004 -0.00421 0.03990 0.03590 3.09718 D47 -1.09314 0.00043 -0.00484 0.05184 0.04692 -1.04622 D48 1.03958 0.00030 -0.00439 0.04260 0.03800 1.07758 D49 0.90369 0.00004 -0.00497 0.04547 0.04061 0.94430 D50 3.03246 0.00051 -0.00560 0.05742 0.05163 3.08409 D51 -1.11801 0.00038 -0.00515 0.04818 0.04271 -1.07530 D52 -2.10053 0.00016 -0.00031 -0.01544 -0.01590 -2.11643 D53 1.01014 0.00048 -0.00010 -0.00075 -0.00101 1.00913 D54 2.17635 -0.00032 -0.00006 -0.02049 -0.02051 2.15585 D55 -0.99616 0.00000 0.00016 -0.00580 -0.00561 -1.00177 D56 0.04394 -0.00038 -0.00061 -0.02017 -0.02083 0.02311 D57 -3.12857 -0.00006 -0.00040 -0.00548 -0.00594 -3.13451 D58 0.06469 -0.00026 0.00658 -0.05774 -0.05124 0.01345 D59 -2.04317 -0.00073 0.00716 -0.06818 -0.06098 -2.10415 D60 2.18129 -0.00011 0.00683 -0.05617 -0.04924 2.13205 D61 2.18000 0.00001 0.00767 -0.05913 -0.05150 2.12850 D62 0.07214 -0.00046 0.00825 -0.06958 -0.06124 0.01090 D63 -1.98659 0.00017 0.00793 -0.05756 -0.04949 -2.03608 D64 -2.07388 -0.00007 0.00579 -0.04142 -0.03574 -2.10963 D65 2.10144 -0.00054 0.00637 -0.05186 -0.04548 2.05596 D66 0.04272 0.00009 0.00604 -0.03985 -0.03374 0.00898 D67 -2.15746 0.00096 -0.00145 0.08731 0.08616 -2.07130 D68 1.08800 -0.00119 -0.01226 -0.04753 -0.05933 1.02866 D69 -0.07981 0.00076 -0.00176 0.08604 0.08448 0.00467 D70 -3.11754 -0.00138 -0.01257 -0.04880 -0.06102 3.10463 D71 1.98702 0.00091 -0.00262 0.09558 0.09307 2.08008 D72 -1.05071 -0.00124 -0.01343 -0.03927 -0.05243 -1.10314 D73 2.08801 -0.00121 -0.00823 -0.02387 -0.03221 2.05580 D74 -1.13562 0.00094 -0.00179 0.15996 0.15772 -0.97790 D75 0.00560 -0.00095 -0.00868 -0.01739 -0.02596 -0.02036 D76 3.06516 0.00120 -0.00225 0.16643 0.16397 -3.05406 D77 -2.06906 -0.00088 -0.00830 -0.02140 -0.02970 -2.09876 D78 0.99050 0.00127 -0.00187 0.16242 0.16023 1.15072 D79 0.01591 0.00006 0.00199 -0.01417 -0.01220 0.00371 D80 3.13654 0.00010 0.00196 0.00216 0.00410 3.14064 D81 3.12426 0.00041 0.00220 0.00174 0.00387 3.12813 D82 -0.03830 0.00045 0.00218 0.01807 0.02017 -0.01813 D83 -0.05687 0.00146 0.00795 0.07314 0.08112 0.02425 D84 -3.13184 -0.00030 0.00271 -0.07569 -0.07368 3.07767 D85 0.08691 -0.00139 -0.00374 -0.10078 -0.10485 -0.01794 D86 -3.13863 0.00037 0.00499 0.00697 0.01318 -3.12546 Item Value Threshold Converged? Maximum Force 0.004835 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.338329 0.001800 NO RMS Displacement 0.046815 0.001200 NO Predicted change in Energy=-1.383216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.391814 0.410030 -0.011897 2 6 0 -2.901005 0.054688 0.157310 3 6 0 -3.182389 2.616839 -0.054163 4 6 0 -4.560511 1.927490 -0.110765 5 1 0 -4.785833 -0.085344 -0.934585 6 1 0 -4.971654 0.014234 0.858784 7 1 0 -5.084015 2.197799 -1.062335 8 1 0 -5.183007 2.303085 0.738518 9 6 0 -2.187211 0.549862 -1.115578 10 6 0 -2.366252 2.086375 -1.248238 11 1 0 -3.278338 3.728465 -0.114857 12 1 0 -2.756208 -1.046272 0.284427 13 6 0 -2.515172 2.171261 1.227299 14 1 0 -2.211684 2.913740 1.970734 15 6 0 -2.371530 0.834425 1.337252 16 1 0 -1.916282 0.305535 2.179632 17 1 0 -2.883758 2.359097 -2.203426 18 1 0 -2.600743 0.009487 -2.007528 19 8 0 -0.017938 1.587186 -1.167851 20 6 0 -0.947724 2.621128 -1.287500 21 8 0 -0.489629 3.753700 -1.303722 22 6 0 -0.683404 0.362063 -1.079186 23 8 0 0.024683 -0.625350 -0.952540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541886 0.000000 3 C 2.516844 2.586217 0.000000 4 C 1.530006 2.516588 1.541955 0.000000 5 H 1.118928 2.182756 3.263123 2.186539 0.000000 6 H 1.118461 2.186616 3.287628 2.183945 1.805719 7 H 2.186019 3.293325 2.192757 1.119199 2.306073 8 H 2.184666 3.255860 2.174686 1.117970 2.943062 9 C 2.469401 1.541085 2.527721 2.922338 2.681247 10 C 2.905438 2.527702 1.540547 2.476663 3.266361 11 H 3.501777 3.703119 1.117408 2.210768 4.182061 12 H 2.209939 1.117694 3.703331 3.500707 2.555142 13 C 2.856454 2.402837 1.511908 2.456268 3.862889 14 H 3.866828 3.455119 2.265089 3.289729 4.905266 15 C 2.466143 1.510165 2.402193 2.843094 3.440361 16 H 3.307866 2.263270 3.454707 3.855983 4.252701 17 H 3.297863 3.299041 2.185164 2.716066 3.347110 18 H 2.711257 2.186029 3.309415 3.334237 2.436148 19 O 4.674690 3.523731 3.509165 4.676346 5.058122 20 C 4.286942 3.534034 2.552423 3.862391 4.709631 21 O 5.298678 4.651025 3.178805 4.618470 5.773378 22 C 3.859237 2.557568 3.518468 4.291895 4.129287 23 O 4.632739 3.202166 4.648031 5.315034 4.840764 6 7 8 9 10 6 H 0.000000 7 H 2.910546 0.000000 8 H 2.301732 1.806642 0.000000 9 C 3.455160 3.333167 3.935258 0.000000 10 C 3.939725 2.726391 3.453733 1.552587 0.000000 11 H 4.196524 2.549730 2.527395 3.506496 2.193835 12 H 2.522451 4.213840 4.160979 2.198048 3.509218 13 C 3.289814 3.441232 2.715443 2.868025 2.481464 14 H 4.154637 4.238203 3.274144 3.887652 3.327192 15 C 2.768084 3.869674 3.227979 2.476151 2.872658 16 H 3.341376 4.911776 4.091272 3.315344 3.888979 17 H 4.385753 2.483795 3.734264 2.223044 1.120078 18 H 3.719810 3.442199 4.412420 1.121868 2.223729 19 O 5.578597 5.103834 5.552000 2.405103 2.402131 20 C 5.253042 4.163989 4.705691 2.419923 1.516484 21 O 6.224836 4.856694 5.320040 3.630670 2.510929 22 C 4.718665 4.768185 5.226667 1.515925 2.415328 23 O 5.352883 5.837895 6.209304 2.510016 3.627322 11 12 13 14 15 11 H 0.000000 12 H 4.819768 0.000000 13 C 2.192872 3.361492 0.000000 14 H 2.480165 4.338414 1.093653 0.000000 15 C 3.362497 2.189393 1.349019 2.179542 0.000000 16 H 4.340083 2.474806 2.178656 2.633180 1.093883 17 H 2.528435 4.219268 3.455577 4.264144 3.888882 18 H 4.227545 2.528211 3.891618 4.940913 3.452624 19 O 4.040307 4.067228 3.509141 4.052528 3.518748 20 C 2.834263 4.380799 2.997247 3.507036 3.479778 21 O 3.031655 5.540698 3.607354 3.793819 4.363308 22 C 4.358471 2.852958 3.456652 4.260130 2.985308 23 O 5.528776 3.072560 4.361605 5.106078 3.621592 16 17 18 19 20 16 H 0.000000 17 H 4.936023 0.000000 18 H 4.253050 2.374688 0.000000 19 O 4.056104 3.143435 3.140872 0.000000 20 C 4.280313 2.157732 3.173575 1.395656 0.000000 21 O 5.104795 2.913115 4.355603 2.221427 1.221816 22 C 3.484692 3.177045 2.159240 1.397009 2.283995 23 O 3.800578 4.350939 2.899807 2.223397 3.405495 21 22 23 21 O 0.000000 22 C 3.404580 0.000000 23 O 4.423113 1.221643 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 2.360533 0.763036 -0.573938 2 6 0 1.073937 1.295801 0.088061 3 6 0 1.065548 -1.290402 0.090074 4 6 0 2.367394 -0.766755 -0.549157 5 1 0 2.413035 1.134494 -1.628102 6 1 0 3.253188 1.160787 -0.029955 7 1 0 2.472238 -1.170465 -1.587729 8 1 0 3.234619 -1.139486 0.049882 9 6 0 -0.101301 0.781957 -0.766177 10 6 0 -0.099026 -0.770608 -0.774141 11 1 0 1.049483 -2.407009 0.129202 12 1 0 1.069148 2.412719 0.129413 13 6 0 0.965238 -0.670192 1.465262 14 1 0 0.910587 -1.311090 2.349762 15 6 0 0.972400 0.678806 1.462690 16 1 0 0.908450 1.322085 2.345120 17 1 0 -0.001263 -1.176331 -1.813566 18 1 0 -0.015886 1.198294 -1.804424 19 8 0 -2.200277 -0.006487 0.103982 20 6 0 -1.462937 -1.144409 -0.226652 21 8 0 -1.975347 -2.216049 0.059457 22 6 0 -1.462281 1.139456 -0.202302 23 8 0 -1.995705 2.207018 0.058819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010852 0.8821600 0.6598896 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7449670515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_Product_AM1_Opt_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.013438 0.004482 -0.003938 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.159003441768 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9966 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 0.004514792 0.002781839 0.000110193 2 6 0.001215008 0.005822274 0.002059707 3 6 0.002320466 -0.005192372 0.003303526 4 6 0.005056413 -0.001519618 -0.000533023 5 1 -0.000083312 -0.000122857 -0.000097085 6 1 0.000894940 -0.000256312 0.000388714 7 1 0.000889391 0.000309057 0.000161027 8 1 -0.000438960 0.000265739 0.000455516 9 6 0.000563719 0.002219484 0.000361642 10 6 0.000468233 -0.001507535 -0.000038510 11 1 -0.000114910 -0.000137578 0.000106275 12 1 -0.000075584 0.000277788 -0.000360380 13 6 -0.003271123 -0.006768385 -0.005906339 14 1 0.000073940 -0.000113141 -0.000874503 15 6 -0.003352697 0.005358261 -0.006290250 16 1 -0.000641917 -0.000056562 -0.000544350 17 1 -0.000343065 -0.000465669 -0.000144356 18 1 0.000430981 0.000711877 0.000516964 19 8 0.001476918 -0.001484578 -0.005576636 20 6 -0.004253034 0.004045185 0.013301782 21 8 -0.000949908 -0.004283406 -0.004836214 22 6 -0.002688754 -0.003598920 0.007202755 23 8 -0.001691535 0.003715429 -0.002766456 ------------------------------------------------------------------- Cartesian Forces: Max 0.013301782 RMS 0.003206300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007946329 RMS 0.001735729 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 3.47D-04 DEPred=-1.38D-03 R=-2.51D-01 Trust test=-2.51D-01 RLast= 5.42D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57044. Iteration 1 RMS(Cart)= 0.02669970 RMS(Int)= 0.00070982 Iteration 2 RMS(Cart)= 0.00068949 RMS(Int)= 0.00018959 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91374 -0.00583 -0.00578 0.00000 -0.00577 2.90797 R2 2.89129 -0.00396 -0.00569 0.00000 -0.00569 2.88561 R3 2.11447 0.00016 0.00112 0.00000 0.00112 2.11559 R4 2.11358 -0.00007 -0.00193 0.00000 -0.00193 2.11166 R5 2.91223 -0.00561 -0.00619 0.00000 -0.00615 2.90608 R6 2.11213 -0.00032 -0.00112 0.00000 -0.00112 2.11101 R7 2.85380 -0.00725 -0.00762 0.00000 -0.00764 2.84616 R8 2.91387 -0.00602 -0.00509 0.00000 -0.00510 2.90878 R9 2.91121 -0.00572 -0.00592 0.00000 -0.00593 2.90528 R10 2.11160 -0.00013 -0.00089 0.00000 -0.00089 2.11071 R11 2.85709 -0.00795 -0.00690 0.00000 -0.00692 2.85017 R12 2.11498 -0.00048 -0.00288 0.00000 -0.00288 2.11210 R13 2.11266 0.00068 0.00014 0.00000 0.00014 2.11280 R14 2.93396 -0.00430 -0.00306 0.00000 -0.00295 2.93102 R15 2.12002 -0.00091 -0.00021 0.00000 -0.00021 2.11982 R16 2.86468 -0.00382 -0.00439 0.00000 -0.00422 2.86047 R17 2.11664 0.00017 0.00140 0.00000 0.00140 2.11804 R18 2.86574 -0.00410 -0.00272 0.00000 -0.00286 2.86288 R19 2.06670 -0.00065 -0.00038 0.00000 -0.00038 2.06632 R20 2.54928 -0.00740 -0.00444 0.00000 -0.00450 2.54478 R21 2.06714 -0.00066 -0.00035 0.00000 -0.00035 2.06679 R22 2.63741 0.00065 0.00403 0.00000 0.00389 2.64130 R23 2.63996 -0.00078 0.00471 0.00000 0.00476 2.64472 R24 2.30890 -0.00426 -0.00006 0.00000 -0.00006 2.30883 R25 2.30857 -0.00427 -0.00014 0.00000 -0.00014 2.30843 A1 1.92013 -0.00006 0.00341 0.00000 0.00363 1.92375 A2 1.90598 -0.00007 -0.00277 0.00000 -0.00284 1.90314 A3 1.91163 -0.00046 0.00009 0.00000 0.00005 1.91168 A4 1.92514 0.00028 -0.00432 0.00000 -0.00438 1.92076 A5 1.92209 0.00018 0.00514 0.00000 0.00508 1.92718 A6 1.87833 0.00013 -0.00177 0.00000 -0.00174 1.87659 A7 1.85786 0.00049 -0.00505 0.00000 -0.00503 1.85284 A8 1.94416 -0.00023 -0.00438 0.00000 -0.00442 1.93974 A9 1.88152 -0.00054 0.00704 0.00000 0.00708 1.88860 A10 1.92884 -0.00030 0.00651 0.00000 0.00649 1.93532 A11 1.89342 -0.00021 -0.00400 0.00000 -0.00399 1.88944 A12 1.95445 0.00077 -0.00035 0.00000 -0.00037 1.95408 A13 1.86616 0.00035 -0.00121 0.00000 -0.00119 1.86497 A14 1.94551 -0.00028 0.00444 0.00000 0.00441 1.94992 A15 1.86897 -0.00024 -0.00571 0.00000 -0.00568 1.86329 A16 1.92404 0.00009 -0.00309 0.00000 -0.00310 1.92094 A17 1.89831 -0.00048 0.00357 0.00000 0.00358 1.90189 A18 1.95748 0.00054 0.00187 0.00000 0.00184 1.95932 A19 1.92035 -0.00045 -0.00359 0.00000 -0.00341 1.91694 A20 1.92416 0.00063 0.00306 0.00000 0.00300 1.92716 A21 1.92358 -0.00001 0.00101 0.00000 0.00097 1.92455 A22 1.91908 -0.00023 0.00148 0.00000 0.00143 1.92051 A23 1.89607 0.00004 -0.00072 0.00000 -0.00078 1.89529 A24 1.88000 0.00002 -0.00123 0.00000 -0.00120 1.87880 A25 1.91256 -0.00066 -0.00432 0.00000 -0.00425 1.90831 A26 1.90836 0.00080 0.00363 0.00000 0.00360 1.91196 A27 1.98214 -0.00076 0.00786 0.00000 0.00780 1.98994 A28 1.94577 -0.00016 -0.00233 0.00000 -0.00234 1.94343 A29 1.81218 0.00119 0.00315 0.00000 0.00318 1.81537 A30 1.90189 -0.00042 -0.00821 0.00000 -0.00821 1.89368 A31 1.91308 0.00017 0.00407 0.00000 0.00422 1.91729 A32 1.90963 0.00047 -0.00393 0.00000 -0.00398 1.90565 A33 1.97599 -0.00100 -0.00285 0.00000 -0.00290 1.97309 A34 1.94670 -0.00032 -0.00512 0.00000 -0.00512 1.94158 A35 1.81658 0.00029 0.00023 0.00000 0.00011 1.81669 A36 1.90101 0.00035 0.00769 0.00000 0.00775 1.90876 A37 2.09272 -0.00092 -0.00202 0.00000 -0.00204 2.09068 A38 1.99119 0.00099 0.00079 0.00000 0.00085 1.99204 A39 2.19915 -0.00007 0.00104 0.00000 0.00102 2.20017 A40 1.99396 0.00061 0.00085 0.00000 0.00091 1.99487 A41 2.09204 -0.00073 -0.00279 0.00000 -0.00281 2.08924 A42 2.19717 0.00011 0.00184 0.00000 0.00182 2.19900 A43 1.91535 -0.00131 -0.00109 0.00000 -0.00128 1.91407 A44 1.93876 0.00013 -0.00113 0.00000 -0.00032 1.93844 A45 2.31573 0.00101 0.00338 0.00000 0.00465 2.32038 A46 2.02425 -0.00080 -0.00117 0.00000 0.00011 2.02436 A47 1.94161 -0.00024 -0.00326 0.00000 -0.00246 1.93916 A48 2.31530 0.00125 0.00535 0.00000 0.00593 2.32123 A49 2.02561 -0.00093 -0.00403 0.00000 -0.00346 2.02215 D1 -1.08859 -0.00029 -0.02720 0.00000 -0.02724 -1.11583 D2 3.09085 -0.00011 -0.02947 0.00000 -0.02947 3.06138 D3 0.94005 -0.00055 -0.03099 0.00000 -0.03096 0.90909 D4 1.02663 -0.00003 -0.03217 0.00000 -0.03219 0.99444 D5 -1.07712 0.00016 -0.03444 0.00000 -0.03442 -1.11153 D6 3.05527 -0.00029 -0.03596 0.00000 -0.03591 3.01936 D7 3.07954 -0.00018 -0.03585 0.00000 -0.03591 3.04363 D8 0.97579 0.00001 -0.03812 0.00000 -0.03813 0.93766 D9 -1.17500 -0.00044 -0.03964 0.00000 -0.03963 -1.21463 D10 0.03079 -0.00008 0.03891 0.00000 0.03891 0.06969 D11 2.15034 -0.00025 0.04039 0.00000 0.04041 2.19075 D12 -2.05977 0.00016 0.04143 0.00000 0.04141 -2.01836 D13 -2.07291 -0.00013 0.04294 0.00000 0.04292 -2.03000 D14 0.04664 -0.00030 0.04442 0.00000 0.04442 0.09106 D15 2.11971 0.00011 0.04545 0.00000 0.04542 2.16514 D16 2.13956 -0.00057 0.04463 0.00000 0.04463 2.18420 D17 -2.02407 -0.00075 0.04611 0.00000 0.04614 -1.97793 D18 0.04901 -0.00033 0.04714 0.00000 0.04714 0.09615 D19 1.05734 0.00007 -0.01680 0.00000 -0.01678 1.04056 D20 -1.08014 0.00018 -0.01346 0.00000 -0.01346 -1.09360 D21 3.07484 0.00066 -0.01097 0.00000 -0.01088 3.06395 D22 -3.11226 -0.00007 -0.02153 0.00000 -0.02154 -3.13380 D23 1.03344 0.00004 -0.01820 0.00000 -0.01822 1.01522 D24 -1.09477 0.00052 -0.01570 0.00000 -0.01564 -1.11041 D25 -0.96330 0.00056 -0.02046 0.00000 -0.02049 -0.98380 D26 -3.10078 0.00067 -0.01712 0.00000 -0.01718 -3.11796 D27 1.05419 0.00115 -0.01463 0.00000 -0.01460 1.03959 D28 -1.00441 -0.00008 0.00556 0.00000 0.00551 -0.99890 D29 2.14154 -0.00013 0.01419 0.00000 0.01416 2.15570 D30 1.00084 0.00010 0.00122 0.00000 0.00124 1.00208 D31 -2.13640 0.00005 0.00985 0.00000 0.00989 -2.12651 D32 3.13427 0.00008 0.00643 0.00000 0.00642 3.14069 D33 -0.00296 0.00003 0.01505 0.00000 0.01507 0.01210 D34 1.04706 0.00009 -0.02537 0.00000 -0.02536 1.02169 D35 -1.07553 -0.00025 -0.02781 0.00000 -0.02781 -1.10334 D36 -3.12894 -0.00017 -0.02675 0.00000 -0.02673 3.12752 D37 -3.13220 0.00025 -0.02734 0.00000 -0.02734 3.12365 D38 1.02840 -0.00009 -0.02977 0.00000 -0.02979 0.99862 D39 -1.02501 -0.00001 -0.02871 0.00000 -0.02870 -1.05372 D40 -0.98523 0.00059 -0.02610 0.00000 -0.02613 -1.01136 D41 -3.10781 0.00025 -0.02854 0.00000 -0.02858 -3.13639 D42 1.12196 0.00033 -0.02748 0.00000 -0.02749 1.09447 D43 -1.06843 -0.00033 -0.01763 0.00000 -0.01771 -1.08614 D44 1.07136 -0.00031 -0.02392 0.00000 -0.02393 1.04743 D45 -3.08803 -0.00021 -0.01883 0.00000 -0.01883 -3.10685 D46 3.09718 -0.00025 -0.02048 0.00000 -0.02053 3.07665 D47 -1.04622 -0.00024 -0.02677 0.00000 -0.02675 -1.07297 D48 1.07758 -0.00013 -0.02168 0.00000 -0.02164 1.05594 D49 0.94430 -0.00067 -0.02317 0.00000 -0.02319 0.92112 D50 3.08409 -0.00065 -0.02945 0.00000 -0.02940 3.05468 D51 -1.07530 -0.00054 -0.02437 0.00000 -0.02430 -1.09960 D52 -2.11643 0.00001 0.00907 0.00000 0.00911 -2.10732 D53 1.00913 0.00010 0.00058 0.00000 0.00062 1.00975 D54 2.15585 -0.00003 0.01170 0.00000 0.01168 2.16753 D55 -1.00177 0.00005 0.00320 0.00000 0.00318 -0.99859 D56 0.02311 -0.00017 0.01188 0.00000 0.01189 0.03501 D57 -3.13451 -0.00008 0.00339 0.00000 0.00340 -3.13111 D58 0.01345 0.00005 0.02923 0.00000 0.02925 0.04270 D59 -2.10415 -0.00044 0.03479 0.00000 0.03477 -2.06938 D60 2.13205 -0.00087 0.02809 0.00000 0.02805 2.16011 D61 2.12850 0.00050 0.02938 0.00000 0.02939 2.15789 D62 0.01090 0.00001 0.03493 0.00000 0.03491 0.04581 D63 -2.03608 -0.00042 0.02823 0.00000 0.02819 -2.00788 D64 -2.10963 0.00061 0.02039 0.00000 0.02042 -2.08921 D65 2.05596 0.00011 0.02595 0.00000 0.02594 2.08190 D66 0.00898 -0.00032 0.01925 0.00000 0.01922 0.02820 D67 -2.07130 -0.00060 -0.04915 0.00000 -0.04924 -2.12054 D68 1.02866 0.00160 0.03385 0.00000 0.03375 1.06241 D69 0.00467 -0.00104 -0.04819 0.00000 -0.04824 -0.04357 D70 3.10463 0.00115 0.03481 0.00000 0.03475 3.13938 D71 2.08008 -0.00080 -0.05309 0.00000 -0.05313 2.02696 D72 -1.10314 0.00140 0.02991 0.00000 0.02986 -1.07328 D73 2.05580 0.00149 0.01837 0.00000 0.01842 2.07422 D74 -0.97790 -0.00259 -0.08997 0.00000 -0.08988 -1.06778 D75 -0.02036 0.00162 0.01481 0.00000 0.01478 -0.00557 D76 -3.05406 -0.00246 -0.09353 0.00000 -0.09352 3.13560 D77 -2.09876 0.00166 0.01694 0.00000 0.01695 -2.08181 D78 1.15072 -0.00242 -0.09140 0.00000 -0.09135 1.05937 D79 0.00371 0.00017 0.00696 0.00000 0.00696 0.01067 D80 3.14064 0.00022 -0.00234 0.00000 -0.00233 3.13831 D81 3.12813 0.00026 -0.00221 0.00000 -0.00219 3.12593 D82 -0.01813 0.00031 -0.01151 0.00000 -0.01149 -0.02962 D83 0.02425 -0.00237 -0.04628 0.00000 -0.04630 -0.02205 D84 3.07767 0.00107 0.04203 0.00000 0.04221 3.11988 D85 -0.01794 0.00215 0.05981 0.00000 0.05990 0.04196 D86 -3.12546 0.00030 -0.00752 0.00000 -0.00778 -3.13324 Item Value Threshold Converged? Maximum Force 0.007946 0.000450 NO RMS Force 0.001736 0.000300 NO Maximum Displacement 0.193659 0.001800 NO RMS Displacement 0.026716 0.001200 NO Predicted change in Energy=-4.533583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.390206 0.418695 -0.032278 2 6 0 -2.908125 0.053827 0.163473 3 6 0 -3.176235 2.614613 -0.043989 4 6 0 -4.556499 1.935278 -0.095878 5 1 0 -4.759074 -0.048004 -0.980674 6 1 0 -4.993292 -0.004740 0.807761 7 1 0 -5.093364 2.229795 -1.030881 8 1 0 -5.163695 2.295038 0.771250 9 6 0 -2.176269 0.545507 -1.096510 10 6 0 -2.370047 2.077867 -1.237971 11 1 0 -3.260145 3.726600 -0.107182 12 1 0 -2.778433 -1.047900 0.294955 13 6 0 -2.517146 2.163154 1.235303 14 1 0 -2.216814 2.903195 1.982148 15 6 0 -2.385062 0.827513 1.345089 16 1 0 -1.934571 0.293165 2.186341 17 1 0 -2.905654 2.333433 -2.188782 18 1 0 -2.567708 -0.000308 -1.994955 19 8 0 -0.017005 1.595963 -1.195120 20 6 0 -0.958247 2.624484 -1.294207 21 8 0 -0.506865 3.754291 -1.406201 22 6 0 -0.673766 0.369328 -1.044425 23 8 0 0.046805 -0.611272 -0.937481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538834 0.000000 3 C 2.509167 2.583128 0.000000 4 C 1.526997 2.514807 1.539259 0.000000 5 H 1.119521 2.178406 3.236092 2.181125 0.000000 6 H 1.117441 2.183221 3.299725 2.184266 1.804225 7 H 2.184428 3.307051 2.190303 1.117675 2.302746 8 H 2.182798 3.237285 2.171806 1.118046 2.953439 9 C 2.459714 1.537830 2.527634 2.932273 2.652651 10 C 2.878817 2.519982 1.537410 2.470886 3.208267 11 H 3.496410 3.699518 1.116938 2.211220 4.154204 12 H 2.203587 1.117099 3.699613 3.494799 2.559290 13 C 2.856265 2.398112 1.508244 2.446003 3.850456 14 H 3.867077 3.450273 2.260309 3.275542 4.893973 15 C 2.466754 1.506121 2.397752 2.831724 3.436806 16 H 3.311823 2.257673 3.450395 3.844420 4.257253 17 H 3.243552 3.275624 2.180004 2.695193 3.250529 18 H 2.710934 2.185778 3.318793 3.362778 2.415187 19 O 4.675794 3.547187 3.513330 4.682999 5.023529 20 C 4.270400 3.540499 2.546098 3.854662 4.656907 21 O 5.300396 4.682239 3.206247 4.628746 5.720122 22 C 3.852117 2.559476 3.507781 4.292733 4.107064 23 O 4.644060 3.222743 4.646789 5.327628 4.838968 6 7 8 9 10 6 H 0.000000 7 H 2.895473 0.000000 8 H 2.306372 1.804683 0.000000 9 C 3.444508 3.369062 3.933714 0.000000 10 C 3.924752 2.735402 3.447985 1.551028 0.000000 11 H 4.214714 2.540539 2.538605 3.503271 2.188442 12 H 2.501350 4.226114 4.134195 2.199483 3.505290 13 C 3.318713 3.431754 2.690160 2.858379 2.479112 14 H 4.188568 4.219758 3.243492 3.877946 3.327733 15 C 2.790023 3.866074 3.194327 2.466683 2.869809 16 H 3.368234 4.907039 4.054284 3.301395 3.885964 17 H 4.336422 2.477409 3.723173 2.218500 1.120817 18 H 3.706574 3.504532 4.433921 1.121759 2.220565 19 O 5.597965 5.118413 5.553715 2.403248 2.402265 20 C 5.254776 4.162249 4.696855 2.417603 1.514970 21 O 6.257792 4.847775 5.343854 3.630304 2.512000 22 C 4.714745 4.795245 5.211958 1.513693 2.415354 23 O 5.368084 5.873817 6.206103 2.511072 3.628076 11 12 13 14 15 11 H 0.000000 12 H 4.815560 0.000000 13 C 2.190589 3.356097 0.000000 14 H 2.476255 4.332803 1.093452 0.000000 15 C 3.358507 2.185108 1.346638 2.177752 0.000000 16 H 4.336574 2.467367 2.177321 2.633175 1.093698 17 H 2.529750 4.197446 3.450260 4.265652 3.876474 18 H 4.234738 2.526963 3.888147 4.936679 3.445945 19 O 4.030036 4.103148 3.532615 4.079589 3.556806 20 C 2.814680 4.396012 3.006894 3.520819 3.497254 21 O 3.044465 5.578081 3.681099 3.889627 4.434326 22 C 4.340399 2.869163 3.437007 4.238115 2.974599 23 O 5.517468 3.113119 4.358012 5.098988 3.632383 16 17 18 19 20 16 H 0.000000 17 H 4.924165 0.000000 18 H 4.239131 2.366036 0.000000 19 O 4.099832 3.142534 3.113504 0.000000 20 C 4.301450 2.162723 3.157681 1.397716 0.000000 21 O 5.188844 2.895765 4.323277 2.223263 1.221782 22 C 3.468902 3.185685 2.151083 1.399527 2.286711 23 O 3.808166 4.353626 2.885690 2.223136 3.406978 21 22 23 21 O 0.000000 22 C 3.408330 0.000000 23 O 4.425426 1.221571 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 2.351299 0.727079 -0.626336 2 6 0 1.092511 1.293991 0.053424 3 6 0 1.059617 -1.287881 0.126933 4 6 0 2.361568 -0.796920 -0.531245 5 1 0 2.361203 1.044767 -1.699790 6 1 0 3.262584 1.154146 -0.140695 7 1 0 2.471814 -1.250234 -1.546897 8 1 0 3.226081 -1.140476 0.088925 9 6 0 -0.104364 0.773180 -0.759697 10 6 0 -0.100067 -0.777763 -0.744011 11 1 0 1.025807 -2.402191 0.195629 12 1 0 1.109752 2.410888 0.065867 13 6 0 0.981933 -0.629313 1.481575 14 1 0 0.936061 -1.245849 2.383472 15 6 0 1.006829 0.716507 1.441794 16 1 0 0.958536 1.386068 2.305237 17 1 0 0.005962 -1.194087 -1.779222 18 1 0 -0.048290 1.171164 -1.806982 19 8 0 -2.209463 -0.001005 0.103320 20 6 0 -1.462357 -1.144759 -0.192094 21 8 0 -2.008527 -2.214076 0.033762 22 6 0 -1.452003 1.141881 -0.177292 23 8 0 -1.996922 2.211304 0.049937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3033470 0.8783393 0.6572988 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6805271127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_Product_AM1_Opt_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005802 0.001969 -0.001556 Ang= -0.72 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007633 -0.002514 0.002383 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.159802294850 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9966 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 0.001768720 0.000928589 -0.000169857 2 6 0.001123100 0.003206391 0.001223240 3 6 0.001272862 -0.003289284 0.002508150 4 6 0.002936589 -0.000284360 0.000070430 5 1 -0.000312516 -0.000460339 -0.000069999 6 1 0.000291508 -0.000114282 0.001053432 7 1 0.000315075 0.000382579 -0.000777287 8 1 -0.000719215 0.000288911 0.000616130 9 6 0.000829215 0.001413427 0.001191637 10 6 0.001610990 -0.000508839 0.001196097 11 1 -0.000521003 0.000411603 0.000294277 12 1 0.000426643 -0.000379226 -0.000589500 13 6 -0.002254132 -0.003531209 -0.003170257 14 1 0.000451548 0.000003634 -0.000558482 15 6 -0.001441824 0.003155459 -0.003430522 16 1 -0.000660946 0.000005280 0.000029965 17 1 0.000774087 0.000132866 -0.000299695 18 1 0.000139221 0.000276329 0.000212014 19 8 -0.001080783 -0.000887263 -0.000035985 20 6 -0.001424943 0.002182426 0.001866126 21 8 -0.001457064 -0.004647857 -0.000414749 22 6 0.000221708 -0.002187020 -0.000727633 23 8 -0.002288842 0.003902185 -0.000017531 ------------------------------------------------------------------- Cartesian Forces: Max 0.004647857 RMS 0.001581622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004798255 RMS 0.001004068 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00487 0.00641 0.00718 0.00897 Eigenvalues --- 0.01211 0.01853 0.02094 0.02863 0.03147 Eigenvalues --- 0.03250 0.03694 0.04325 0.04473 0.04759 Eigenvalues --- 0.04841 0.04959 0.04975 0.05125 0.05518 Eigenvalues --- 0.05665 0.06376 0.07462 0.07781 0.07992 Eigenvalues --- 0.08126 0.08278 0.08751 0.09472 0.10541 Eigenvalues --- 0.12284 0.15748 0.15994 0.16346 0.18651 Eigenvalues --- 0.20900 0.22281 0.24118 0.24961 0.25330 Eigenvalues --- 0.25698 0.26308 0.27020 0.28245 0.29445 Eigenvalues --- 0.30190 0.30711 0.35394 0.36699 0.36807 Eigenvalues --- 0.37181 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37259 0.37976 0.43024 Eigenvalues --- 0.55424 0.80236 0.91350 RFO step: Lambda=-6.90985038D-04 EMin= 2.86047729D-03 Quartic linear search produced a step of -0.00021. Iteration 1 RMS(Cart)= 0.02439773 RMS(Int)= 0.00036313 Iteration 2 RMS(Cart)= 0.00044815 RMS(Int)= 0.00009800 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90797 -0.00213 0.00000 -0.00239 -0.00238 2.90559 R2 2.88561 -0.00116 0.00000 0.00318 0.00319 2.88880 R3 2.11559 0.00035 0.00000 0.00002 0.00002 2.11561 R4 2.11166 0.00068 0.00000 0.00251 0.00251 2.11417 R5 2.90608 -0.00251 0.00000 -0.00143 -0.00147 2.90461 R6 2.11101 0.00035 0.00000 0.00138 0.00138 2.11239 R7 2.84616 -0.00358 0.00000 -0.00565 -0.00564 2.84052 R8 2.90878 -0.00280 0.00000 -0.00215 -0.00214 2.90663 R9 2.90528 -0.00178 0.00000 -0.00219 -0.00221 2.90307 R10 2.11071 0.00043 0.00000 0.00141 0.00141 2.11212 R11 2.85017 -0.00450 0.00000 -0.01002 -0.00998 2.84019 R12 2.11210 0.00060 0.00000 0.00283 0.00283 2.11493 R13 2.11280 0.00096 0.00000 0.00229 0.00229 2.11509 R14 2.93102 -0.00246 0.00000 -0.00681 -0.00702 2.92400 R15 2.11982 -0.00035 0.00000 -0.00110 -0.00110 2.11871 R16 2.86047 -0.00271 0.00000 -0.00779 -0.00784 2.85263 R17 2.11804 -0.00009 0.00000 -0.00159 -0.00159 2.11645 R18 2.86288 -0.00356 0.00000 -0.01123 -0.01124 2.85164 R19 2.06632 -0.00025 0.00000 -0.00039 -0.00039 2.06593 R20 2.54478 -0.00416 0.00000 -0.00618 -0.00611 2.53867 R21 2.06679 -0.00025 0.00000 -0.00036 -0.00036 2.06643 R22 2.64130 -0.00115 0.00000 -0.00241 -0.00230 2.63900 R23 2.64472 -0.00216 0.00000 -0.00601 -0.00592 2.63880 R24 2.30883 -0.00480 0.00000 -0.00466 -0.00466 2.30417 R25 2.30843 -0.00448 0.00000 -0.00410 -0.00410 2.30434 A1 1.92375 -0.00035 0.00000 -0.00383 -0.00423 1.91952 A2 1.90314 -0.00003 0.00000 0.00342 0.00356 1.90669 A3 1.91168 -0.00010 0.00000 -0.00687 -0.00677 1.90491 A4 1.92076 0.00034 0.00000 0.00582 0.00594 1.92670 A5 1.92718 0.00011 0.00000 -0.00012 -0.00005 1.92713 A6 1.87659 0.00004 0.00000 0.00172 0.00166 1.87825 A7 1.85284 0.00056 0.00000 0.00679 0.00674 1.85958 A8 1.93974 -0.00006 0.00000 0.00229 0.00238 1.94212 A9 1.88860 -0.00049 0.00000 -0.00992 -0.01002 1.87859 A10 1.93532 -0.00038 0.00000 -0.00627 -0.00625 1.92908 A11 1.88944 -0.00016 0.00000 0.00480 0.00481 1.89425 A12 1.95408 0.00053 0.00000 0.00249 0.00252 1.95660 A13 1.86497 0.00046 0.00000 0.00022 0.00010 1.86508 A14 1.94992 -0.00035 0.00000 -0.00427 -0.00418 1.94575 A15 1.86329 -0.00011 0.00000 0.00641 0.00638 1.86967 A16 1.92094 0.00017 0.00000 0.00324 0.00328 1.92421 A17 1.90189 -0.00037 0.00000 -0.00419 -0.00417 1.89771 A18 1.95932 0.00021 0.00000 -0.00136 -0.00135 1.95796 A19 1.91694 -0.00031 0.00000 0.00216 0.00176 1.91870 A20 1.92716 0.00039 0.00000 0.00068 0.00081 1.92796 A21 1.92455 -0.00003 0.00000 0.00039 0.00048 1.92503 A22 1.92051 -0.00012 0.00000 -0.00596 -0.00585 1.91466 A23 1.89529 0.00004 0.00000 0.00265 0.00277 1.89806 A24 1.87880 0.00003 0.00000 0.00005 -0.00001 1.87879 A25 1.90831 -0.00023 0.00000 0.00305 0.00285 1.91117 A26 1.91196 0.00035 0.00000 0.00127 0.00131 1.91327 A27 1.98994 -0.00033 0.00000 -0.00863 -0.00849 1.98145 A28 1.94343 0.00011 0.00000 0.00070 0.00073 1.94416 A29 1.81537 0.00026 0.00000 0.00040 0.00040 1.81577 A30 1.89368 -0.00017 0.00000 0.00317 0.00314 1.89682 A31 1.91729 -0.00005 0.00000 -0.00226 -0.00245 1.91485 A32 1.90565 0.00039 0.00000 0.00805 0.00809 1.91374 A33 1.97309 -0.00022 0.00000 0.00118 0.00131 1.97440 A34 1.94158 0.00004 0.00000 0.00069 0.00071 1.94229 A35 1.81669 -0.00006 0.00000 0.00015 0.00017 1.81686 A36 1.90876 -0.00013 0.00000 -0.00832 -0.00835 1.90041 A37 2.09068 -0.00052 0.00000 -0.00082 -0.00084 2.08983 A38 1.99204 0.00066 0.00000 0.00127 0.00117 1.99321 A39 2.20017 -0.00014 0.00000 -0.00003 -0.00006 2.20012 A40 1.99487 0.00042 0.00000 0.00054 0.00042 1.99529 A41 2.08924 -0.00031 0.00000 0.00051 0.00052 2.08976 A42 2.19900 -0.00011 0.00000 -0.00087 -0.00086 2.19813 A43 1.91407 -0.00050 0.00000 -0.00283 -0.00266 1.91141 A44 1.93844 0.00032 0.00000 0.00187 0.00157 1.94001 A45 2.32038 0.00023 0.00000 -0.00007 -0.00041 2.31997 A46 2.02436 -0.00055 0.00000 -0.00181 -0.00214 2.02222 A47 1.93916 -0.00001 0.00000 0.00148 0.00117 1.94033 A48 2.32123 0.00053 0.00000 0.00002 -0.00024 2.32099 A49 2.02215 -0.00050 0.00000 -0.00003 -0.00030 2.02185 D1 -1.11583 -0.00006 0.00000 0.03220 0.03226 -1.08358 D2 3.06138 0.00008 0.00000 0.03429 0.03428 3.09566 D3 0.90909 -0.00020 0.00000 0.03642 0.03637 0.94546 D4 0.99444 0.00012 -0.00001 0.03918 0.03920 1.03364 D5 -1.11153 0.00027 -0.00001 0.04127 0.04122 -1.07031 D6 3.01936 -0.00002 -0.00001 0.04340 0.04332 3.06268 D7 3.04363 0.00009 -0.00001 0.03930 0.03937 3.08299 D8 0.93766 0.00024 -0.00001 0.04139 0.04139 0.97904 D9 -1.21463 -0.00005 -0.00001 0.04351 0.04348 -1.17115 D10 0.06969 -0.00022 0.00001 -0.04806 -0.04803 0.02166 D11 2.19075 -0.00032 0.00001 -0.05365 -0.05366 2.13709 D12 -2.01836 -0.00006 0.00001 -0.05292 -0.05287 -2.07123 D13 -2.03000 -0.00017 0.00001 -0.05359 -0.05354 -2.08354 D14 0.09106 -0.00027 0.00001 -0.05918 -0.05917 0.03189 D15 2.16514 -0.00001 0.00001 -0.05846 -0.05838 2.10676 D16 2.18420 -0.00050 0.00001 -0.05925 -0.05927 2.12492 D17 -1.97793 -0.00060 0.00001 -0.06484 -0.06490 -2.04283 D18 0.09615 -0.00034 0.00001 -0.06412 -0.06411 0.03203 D19 1.04056 0.00019 0.00000 0.02036 0.02026 1.06083 D20 -1.09360 -0.00003 0.00000 0.01672 0.01667 -1.07693 D21 3.06395 0.00015 0.00000 0.01765 0.01751 3.08146 D22 -3.13380 0.00024 0.00000 0.02378 0.02375 -3.11005 D23 1.01522 0.00003 0.00000 0.02014 0.02016 1.03538 D24 -1.11041 0.00021 0.00000 0.02107 0.02100 -1.08941 D25 -0.98380 0.00055 0.00000 0.02608 0.02610 -0.95770 D26 -3.11796 0.00034 0.00000 0.02245 0.02251 -3.09546 D27 1.03959 0.00052 0.00000 0.02337 0.02335 1.06294 D28 -0.99890 -0.00027 0.00000 -0.00598 -0.00590 -1.00480 D29 2.15570 -0.00030 0.00000 -0.01960 -0.01954 2.13616 D30 1.00208 0.00005 0.00000 -0.00066 -0.00072 1.00136 D31 -2.12651 0.00002 0.00000 -0.01428 -0.01435 -2.14086 D32 3.14069 -0.00019 0.00000 -0.00363 -0.00362 3.13707 D33 0.01210 -0.00023 0.00000 -0.01725 -0.01725 -0.00515 D34 1.02169 0.00004 0.00000 0.03099 0.03098 1.05267 D35 -1.10334 -0.00016 0.00000 0.03262 0.03262 -1.07071 D36 3.12752 -0.00016 0.00000 0.03441 0.03435 -3.12131 D37 3.12365 0.00033 0.00000 0.03260 0.03261 -3.12693 D38 0.99862 0.00013 0.00000 0.03423 0.03426 1.03288 D39 -1.05372 0.00014 0.00000 0.03602 0.03599 -1.01773 D40 -1.01136 0.00030 0.00000 0.03258 0.03262 -0.97874 D41 -3.13639 0.00010 0.00000 0.03420 0.03427 -3.10212 D42 1.09447 0.00010 0.00000 0.03599 0.03600 1.13046 D43 -1.08614 -0.00018 0.00000 0.01867 0.01878 -1.06736 D44 1.04743 0.00009 0.00000 0.02329 0.02333 1.07076 D45 -3.10685 0.00006 0.00000 0.01924 0.01935 -3.08750 D46 3.07665 -0.00013 0.00000 0.02184 0.02188 3.09853 D47 -1.07297 0.00014 0.00000 0.02646 0.02644 -1.04653 D48 1.05594 0.00011 0.00000 0.02240 0.02246 1.07839 D49 0.92112 -0.00026 0.00000 0.02421 0.02421 0.94533 D50 3.05468 0.00001 0.00000 0.02883 0.02877 3.08345 D51 -1.09960 -0.00002 0.00000 0.02477 0.02479 -1.07481 D52 -2.10732 0.00010 0.00000 -0.01563 -0.01572 -2.12303 D53 1.00975 0.00032 0.00000 0.00170 0.00160 1.01135 D54 2.16753 -0.00019 0.00000 -0.01716 -0.01708 2.15044 D55 -0.99859 0.00003 0.00000 0.00016 0.00024 -0.99835 D56 0.03501 -0.00029 0.00000 -0.01743 -0.01743 0.01758 D57 -3.13111 -0.00007 0.00000 -0.00011 -0.00011 -3.13122 D58 0.04270 -0.00013 0.00000 -0.03392 -0.03392 0.00878 D59 -2.06938 -0.00061 0.00001 -0.04298 -0.04292 -2.11231 D60 2.16011 -0.00044 0.00000 -0.03360 -0.03353 2.12658 D61 2.15789 0.00023 0.00000 -0.02983 -0.02988 2.12801 D62 0.04581 -0.00026 0.00001 -0.03889 -0.03888 0.00692 D63 -2.00788 -0.00009 0.00000 -0.02951 -0.02949 -2.03738 D64 -2.08921 0.00023 0.00000 -0.02555 -0.02561 -2.11482 D65 2.08190 -0.00026 0.00000 -0.03461 -0.03462 2.04728 D66 0.02820 -0.00008 0.00000 -0.02523 -0.02522 0.00298 D67 -2.12054 0.00028 -0.00001 0.02583 0.02596 -2.09458 D68 1.06241 0.00000 0.00001 -0.02112 -0.02101 1.04140 D69 -0.04357 -0.00001 -0.00001 0.02521 0.02519 -0.01838 D70 3.13938 -0.00029 0.00001 -0.02174 -0.02178 3.11760 D71 2.02696 0.00017 -0.00001 0.02770 0.02771 2.05467 D72 -1.07328 -0.00011 0.00000 -0.01925 -0.01925 -1.09253 D73 2.07422 -0.00005 0.00000 0.01672 0.01660 2.09082 D74 -1.06778 -0.00058 -0.00001 -0.03372 -0.03384 -1.10162 D75 -0.00557 0.00016 0.00000 0.01873 0.01875 0.01318 D76 3.13560 -0.00037 -0.00001 -0.03171 -0.03168 3.10392 D77 -2.08181 0.00021 0.00000 0.02185 0.02183 -2.05997 D78 1.05937 -0.00031 -0.00001 -0.02859 -0.02860 1.03077 D79 0.01067 0.00011 0.00000 -0.00993 -0.00994 0.00074 D80 3.13831 0.00015 0.00000 0.00471 0.00470 -3.14018 D81 3.12593 0.00035 0.00000 0.00866 0.00866 3.13459 D82 -0.02962 0.00038 0.00000 0.02330 0.02329 -0.00633 D83 -0.02205 -0.00017 -0.00001 -0.00337 -0.00342 -0.02547 D84 3.11988 0.00026 0.00001 0.03770 0.03761 -3.12569 D85 0.04196 0.00010 0.00001 -0.01442 -0.01438 0.02758 D86 -3.13324 0.00035 0.00000 0.02373 0.02379 -3.10945 Item Value Threshold Converged? Maximum Force 0.004798 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.103338 0.001800 NO RMS Displacement 0.024406 0.001200 NO Predicted change in Energy=-3.746484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.387038 0.410507 -0.011264 2 6 0 -2.899840 0.058756 0.157994 3 6 0 -3.182856 2.613880 -0.043671 4 6 0 -4.557044 1.926342 -0.112409 5 1 0 -4.781777 -0.088618 -0.932355 6 1 0 -4.960292 0.010937 0.862445 7 1 0 -5.068259 2.199733 -1.069728 8 1 0 -5.190375 2.303053 0.730035 9 6 0 -2.185245 0.557352 -1.108214 10 6 0 -2.362324 2.089519 -1.231865 11 1 0 -3.278309 3.726042 -0.100245 12 1 0 -2.755105 -1.042730 0.281772 13 6 0 -2.526627 2.164788 1.231706 14 1 0 -2.223354 2.906121 1.975770 15 6 0 -2.379907 0.833535 1.336472 16 1 0 -1.930588 0.301674 2.179680 17 1 0 -2.871045 2.363882 -2.191173 18 1 0 -2.594355 0.024629 -2.005915 19 8 0 -0.019173 1.583985 -1.182306 20 6 0 -0.950534 2.621789 -1.258066 21 8 0 -0.488185 3.743904 -1.375626 22 6 0 -0.688642 0.363560 -1.071433 23 8 0 0.019456 -0.623115 -0.961819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537574 0.000000 3 C 2.511166 2.578648 0.000000 4 C 1.528688 2.511437 1.538124 0.000000 5 H 1.119532 2.179969 3.263403 2.186979 0.000000 6 H 1.118769 2.178073 3.279579 2.186716 1.806401 7 H 2.187633 3.285289 2.186105 1.119171 2.310302 8 H 2.185544 3.257399 2.173792 1.119255 2.941187 9 C 2.464296 1.537051 2.521465 2.913964 2.681451 10 C 2.899727 2.518855 1.536239 2.469130 3.269211 11 H 3.497137 3.695797 1.117683 2.207766 4.183832 12 H 2.204761 1.117828 3.695900 3.495389 2.547907 13 C 2.843168 2.393224 1.502966 2.446649 3.853141 14 H 3.854598 3.445205 2.254816 3.281245 4.896038 15 C 2.454368 1.503139 2.391474 2.834326 3.430295 16 H 3.293361 2.255144 3.443510 3.845970 4.238675 17 H 3.296348 3.291355 2.184373 2.712064 3.354143 18 H 2.709474 2.185632 3.301659 3.324759 2.439297 19 O 4.671898 3.524340 3.516541 4.674843 5.053956 20 C 4.272451 3.517692 2.541274 3.847478 4.704339 21 O 5.307925 4.663517 3.211278 4.631939 5.772317 22 C 3.847635 2.548292 3.513024 4.280952 4.120384 23 O 4.624837 3.200190 4.644990 5.307125 4.830982 6 7 8 9 10 6 H 0.000000 7 H 2.921605 0.000000 8 H 2.307437 1.806858 0.000000 9 C 3.447166 3.318232 3.931595 0.000000 10 C 3.931422 2.713028 3.448554 1.547315 0.000000 11 H 4.190208 2.544296 2.523938 3.500198 2.190388 12 H 2.512020 4.206043 4.162420 2.194781 3.500909 13 C 3.270804 3.428952 2.714101 2.859304 2.470191 14 H 4.136716 4.227001 3.273953 3.876742 3.312865 15 C 2.749502 3.857918 3.228929 2.467926 2.859048 16 H 3.316435 4.899618 4.090623 3.307638 3.875748 17 H 4.384733 2.472313 3.730476 2.215101 1.119975 18 H 3.718244 3.424576 4.406354 1.121175 2.217378 19 O 5.574060 5.087739 5.560166 2.398194 2.397577 20 C 5.233667 4.143580 4.693654 2.410159 1.509021 21 O 6.240493 4.843048 5.349809 3.620171 2.504007 22 C 4.702257 4.748956 5.222310 1.509546 2.409541 23 O 5.341147 5.819360 6.210247 2.505123 3.619970 11 12 13 14 15 11 H 0.000000 12 H 4.812573 0.000000 13 C 2.185550 3.353021 0.000000 14 H 2.468813 4.329644 1.093243 0.000000 15 C 3.352294 2.184842 1.343405 2.174586 0.000000 16 H 4.329053 2.467651 2.173733 2.628771 1.093510 17 H 2.528502 4.211164 3.445919 4.251699 3.876526 18 H 4.218984 2.529548 3.881631 4.928941 3.445558 19 O 4.047373 4.065524 3.528756 4.071843 3.532772 20 C 2.824616 4.365349 2.981926 3.486920 3.460142 21 O 3.067851 5.549573 3.667019 3.865818 4.405035 22 C 4.353833 2.842374 3.453558 4.255045 2.979808 23 O 5.525642 3.069330 4.366520 5.110297 3.627797 16 17 18 19 20 16 H 0.000000 17 H 4.923567 0.000000 18 H 4.246946 2.362834 0.000000 19 O 4.074406 3.123976 3.121135 0.000000 20 C 4.261635 2.150712 3.163331 1.396500 0.000000 21 O 5.154578 2.871863 4.320442 2.218692 1.219315 22 C 3.480804 3.165121 2.149389 1.396395 2.281012 23 O 3.811420 4.334565 2.888203 2.218422 3.399712 21 22 23 21 O 0.000000 22 C 3.399918 0.000000 23 O 4.415856 1.219403 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 2.355226 0.747763 -0.593195 2 6 0 1.079184 1.287951 0.073175 3 6 0 1.065578 -1.290457 0.105677 4 6 0 2.356201 -0.780512 -0.557705 5 1 0 2.402657 1.113437 -1.650260 6 1 0 3.249182 1.151206 -0.054938 7 1 0 2.437465 -1.195911 -1.593748 8 1 0 3.233723 -1.154700 0.027675 9 6 0 -0.103295 0.768991 -0.760462 10 6 0 -0.105721 -0.778257 -0.746227 11 1 0 1.046137 -2.406705 0.158857 12 1 0 1.078302 2.405419 0.101510 13 6 0 0.986684 -0.656077 1.465913 14 1 0 0.936723 -1.287738 2.356806 15 6 0 0.994331 0.687193 1.448426 16 1 0 0.946015 1.340809 2.323763 17 1 0 -0.027590 -1.194493 -1.783043 18 1 0 -0.031069 1.168230 -1.805653 19 8 0 -2.203390 0.005649 0.110309 20 6 0 -1.455494 -1.138491 -0.175710 21 8 0 -2.012297 -2.203375 0.030985 22 6 0 -1.451060 1.142456 -0.192323 23 8 0 -1.984481 2.212361 0.047908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3085167 0.8818142 0.6596878 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2290379622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_Product_AM1_Opt_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004632 0.000173 0.000194 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.160053011698 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9966 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 0.000840216 0.001560191 -0.000586528 2 6 0.000241238 0.000360218 0.000212999 3 6 -0.000998806 -0.000521318 0.000140158 4 6 0.001070864 -0.001099402 -0.000200924 5 1 -0.000215568 0.000166609 0.000112090 6 1 0.000173783 0.000233052 0.000215446 7 1 0.000367617 -0.000112763 0.000055209 8 1 -0.000116199 -0.000145655 -0.000046844 9 6 -0.001780780 -0.000798266 -0.000288994 10 6 -0.001959937 0.000066883 0.001766489 11 1 -0.000328492 0.000238994 -0.000083519 12 1 0.000137766 -0.000172807 -0.000306953 13 6 -0.000057989 0.000294376 -0.000566481 14 1 0.000111109 0.000220392 0.000116743 15 6 -0.000137385 -0.000677575 -0.000255615 16 1 -0.000138420 -0.000245328 0.000120010 17 1 -0.000431571 0.000390674 -0.000623186 18 1 -0.000347915 -0.000018960 -0.000015069 19 8 0.001690157 0.000269092 -0.000340978 20 6 0.000075770 0.001226362 -0.002806426 21 8 0.000844638 0.001556802 0.000914917 22 6 -0.000027823 -0.001573016 0.003670283 23 8 0.000987726 -0.001218556 -0.001202825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670283 RMS 0.000910575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002257355 RMS 0.000496907 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 9 DE= -2.51D-04 DEPred=-3.75D-04 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 2.0182D+00 8.8021D-01 Trust test= 6.69D-01 RLast= 2.93D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00598 0.00666 0.00893 0.00933 Eigenvalues --- 0.01177 0.01849 0.02083 0.02869 0.03138 Eigenvalues --- 0.03264 0.03697 0.04283 0.04485 0.04757 Eigenvalues --- 0.04849 0.04968 0.04974 0.05130 0.05498 Eigenvalues --- 0.05662 0.06430 0.07489 0.07800 0.07951 Eigenvalues --- 0.08071 0.08297 0.08805 0.09462 0.10532 Eigenvalues --- 0.12296 0.15757 0.16001 0.16309 0.18588 Eigenvalues --- 0.20620 0.22304 0.24144 0.24954 0.25527 Eigenvalues --- 0.25827 0.26306 0.26767 0.28299 0.29291 Eigenvalues --- 0.30355 0.32505 0.35149 0.36766 0.37130 Eigenvalues --- 0.37181 0.37208 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37511 0.40320 0.41906 Eigenvalues --- 0.53709 0.80232 0.94534 RFO step: Lambda=-3.50135889D-04 EMin= 2.28858499D-03 Quartic linear search produced a step of -0.21646. Iteration 1 RMS(Cart)= 0.01703864 RMS(Int)= 0.00034796 Iteration 2 RMS(Cart)= 0.00031441 RMS(Int)= 0.00011873 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90559 -0.00067 0.00052 -0.00481 -0.00431 2.90129 R2 2.88880 -0.00154 -0.00069 -0.00539 -0.00611 2.88269 R3 2.11561 -0.00009 0.00000 0.00075 0.00074 2.11635 R4 2.11417 0.00000 -0.00054 0.00260 0.00206 2.11623 R5 2.90461 -0.00113 0.00032 -0.00667 -0.00635 2.89826 R6 2.11239 0.00015 -0.00030 0.00202 0.00172 2.11411 R7 2.84052 -0.00052 0.00122 -0.00907 -0.00785 2.83267 R8 2.90663 -0.00124 0.00046 -0.00842 -0.00796 2.89867 R9 2.90307 -0.00041 0.00048 -0.00358 -0.00309 2.89998 R10 2.11212 0.00027 -0.00031 0.00231 0.00200 2.11412 R11 2.84019 -0.00006 0.00216 -0.01019 -0.00803 2.83217 R12 2.11493 -0.00024 -0.00061 0.00229 0.00168 2.11661 R13 2.11509 -0.00002 -0.00049 0.00234 0.00185 2.11693 R14 2.92400 0.00134 0.00152 -0.00121 0.00034 2.92434 R15 2.11871 0.00015 0.00024 0.00046 0.00069 2.11941 R16 2.85263 0.00173 0.00170 -0.00147 0.00024 2.85287 R17 2.11645 0.00083 0.00034 0.00179 0.00214 2.11858 R18 2.85164 0.00226 0.00243 -0.00247 -0.00005 2.85159 R19 2.06593 0.00026 0.00009 0.00054 0.00062 2.06655 R20 2.53867 0.00074 0.00132 -0.00424 -0.00291 2.53576 R21 2.06643 0.00015 0.00008 0.00033 0.00041 2.06685 R22 2.63900 0.00197 0.00050 0.00060 0.00109 2.64009 R23 2.63880 0.00208 0.00128 -0.00144 -0.00015 2.63865 R24 2.30417 0.00166 0.00101 -0.00295 -0.00194 2.30223 R25 2.30434 0.00145 0.00089 -0.00283 -0.00194 2.30240 A1 1.91952 0.00052 0.00092 -0.00079 0.00010 1.91961 A2 1.90669 0.00001 -0.00077 0.00524 0.00446 1.91116 A3 1.90491 -0.00019 0.00147 -0.00733 -0.00586 1.89906 A4 1.92670 -0.00026 -0.00129 0.00335 0.00206 1.92876 A5 1.92713 -0.00025 0.00001 -0.00284 -0.00284 1.92429 A6 1.87825 0.00015 -0.00036 0.00241 0.00206 1.88030 A7 1.85958 -0.00046 -0.00146 0.00367 0.00222 1.86180 A8 1.94212 0.00031 -0.00052 0.00391 0.00340 1.94552 A9 1.87859 -0.00014 0.00217 -0.00937 -0.00720 1.87139 A10 1.92908 -0.00016 0.00135 -0.00577 -0.00443 1.92464 A11 1.89425 0.00042 -0.00104 0.00380 0.00276 1.89702 A12 1.95660 0.00001 -0.00055 0.00372 0.00318 1.95978 A13 1.86508 -0.00026 -0.00002 -0.00516 -0.00514 1.85994 A14 1.94575 0.00006 0.00090 -0.00451 -0.00361 1.94213 A15 1.86967 -0.00003 -0.00138 0.00641 0.00499 1.87466 A16 1.92421 0.00002 -0.00071 0.00433 0.00358 1.92780 A17 1.89771 0.00011 0.00090 -0.00291 -0.00199 1.89572 A18 1.95796 0.00008 0.00029 0.00153 0.00184 1.95981 A19 1.91870 0.00029 -0.00038 0.00277 0.00237 1.92107 A20 1.92796 -0.00002 -0.00017 -0.00068 -0.00085 1.92711 A21 1.92503 -0.00024 -0.00010 -0.00017 -0.00028 1.92475 A22 1.91466 -0.00016 0.00127 -0.00689 -0.00560 1.90906 A23 1.89806 0.00001 -0.00060 0.00358 0.00298 1.90104 A24 1.87879 0.00011 0.00000 0.00136 0.00136 1.88015 A25 1.91117 0.00001 -0.00062 0.00253 0.00193 1.91310 A26 1.91327 0.00000 -0.00028 0.00010 -0.00016 1.91311 A27 1.98145 -0.00043 0.00184 -0.00989 -0.00814 1.97331 A28 1.94416 -0.00021 -0.00016 0.00011 -0.00010 1.94406 A29 1.81577 0.00048 -0.00009 0.00128 0.00131 1.81708 A30 1.89682 0.00016 -0.00068 0.00590 0.00520 1.90202 A31 1.91485 -0.00031 0.00053 -0.00284 -0.00231 1.91253 A32 1.91374 -0.00008 -0.00175 0.00324 0.00152 1.91526 A33 1.97440 0.00038 -0.00028 0.00577 0.00540 1.97980 A34 1.94229 0.00013 -0.00015 0.00222 0.00205 1.94434 A35 1.81686 0.00013 -0.00004 -0.00021 -0.00013 1.81673 A36 1.90041 -0.00024 0.00181 -0.00835 -0.00656 1.89385 A37 2.08983 -0.00006 0.00018 -0.00219 -0.00199 2.08784 A38 1.99321 0.00000 -0.00025 0.00217 0.00191 1.99512 A39 2.20012 0.00005 0.00001 0.00007 0.00010 2.20021 A40 1.99529 -0.00019 -0.00009 0.00032 0.00022 1.99551 A41 2.08976 -0.00009 -0.00011 -0.00120 -0.00131 2.08845 A42 2.19813 0.00028 0.00019 0.00088 0.00107 2.19920 A43 1.91141 0.00045 0.00058 0.00096 0.00192 1.91333 A44 1.94001 -0.00051 -0.00034 -0.00060 -0.00121 1.93881 A45 2.31997 0.00055 0.00009 0.00403 0.00348 2.32345 A46 2.02222 -0.00001 0.00046 -0.00123 -0.00140 2.02082 A47 1.94033 -0.00055 -0.00025 -0.00149 -0.00203 1.93830 A48 2.32099 0.00046 0.00005 0.00257 0.00192 2.32291 A49 2.02185 0.00009 0.00006 -0.00082 -0.00145 2.02040 D1 -1.08358 -0.00018 -0.00698 0.02477 0.01777 -1.06581 D2 3.09566 0.00012 -0.00742 0.02724 0.01982 3.11547 D3 0.94546 0.00000 -0.00787 0.02643 0.01855 0.96401 D4 1.03364 -0.00016 -0.00849 0.03175 0.02325 1.05689 D5 -1.07031 0.00014 -0.00892 0.03422 0.02530 -1.04501 D6 3.06268 0.00002 -0.00938 0.03341 0.02404 3.08671 D7 3.08299 -0.00008 -0.00852 0.03344 0.02490 3.10790 D8 0.97904 0.00022 -0.00896 0.03591 0.02695 1.00600 D9 -1.17115 0.00010 -0.00941 0.03510 0.02569 -1.14546 D10 0.02166 0.00001 0.01040 -0.03609 -0.02571 -0.00405 D11 2.13709 -0.00001 0.01162 -0.04332 -0.03172 2.10537 D12 -2.07123 -0.00004 0.01144 -0.04218 -0.03074 -2.10197 D13 -2.08354 -0.00017 0.01159 -0.04425 -0.03268 -2.11622 D14 0.03189 -0.00019 0.01281 -0.05149 -0.03868 -0.00679 D15 2.10676 -0.00022 0.01264 -0.05035 -0.03771 2.06905 D16 2.12492 -0.00004 0.01283 -0.04756 -0.03474 2.09019 D17 -2.04283 -0.00006 0.01405 -0.05479 -0.04074 -2.08358 D18 0.03203 -0.00009 0.01388 -0.05365 -0.03977 -0.00774 D19 1.06083 -0.00025 -0.00439 0.00699 0.00258 1.06341 D20 -1.07693 0.00000 -0.00361 0.00515 0.00155 -1.07538 D21 3.08146 0.00009 -0.00379 0.00428 0.00056 3.08203 D22 -3.11005 -0.00025 -0.00514 0.01070 0.00552 -3.10453 D23 1.03538 0.00001 -0.00436 0.00885 0.00449 1.03987 D24 -1.08941 0.00010 -0.00455 0.00798 0.00350 -1.08591 D25 -0.95770 -0.00006 -0.00565 0.01414 0.00846 -0.94924 D26 -3.09546 0.00020 -0.00487 0.01230 0.00743 -3.08802 D27 1.06294 0.00029 -0.00505 0.01143 0.00644 1.06938 D28 -1.00480 0.00042 0.00128 -0.00587 -0.00457 -1.00937 D29 2.13616 0.00026 0.00423 -0.01470 -0.01046 2.12570 D30 1.00136 0.00002 0.00016 -0.00450 -0.00431 0.99705 D31 -2.14086 -0.00014 0.00311 -0.01333 -0.01020 -2.15106 D32 3.13707 0.00011 0.00078 -0.00671 -0.00591 3.13117 D33 -0.00515 -0.00005 0.00373 -0.01554 -0.01180 -0.01695 D34 1.05267 0.00015 -0.00671 0.02544 0.01873 1.07140 D35 -1.07071 0.00009 -0.00706 0.02896 0.02189 -1.04882 D36 -3.12131 0.00004 -0.00744 0.02916 0.02172 -3.09959 D37 -3.12693 0.00005 -0.00706 0.02482 0.01777 -3.10916 D38 1.03288 -0.00001 -0.00742 0.02834 0.02093 1.05381 D39 -1.01773 -0.00006 -0.00779 0.02855 0.02076 -0.99696 D40 -0.97874 0.00017 -0.00706 0.02821 0.02114 -0.95760 D41 -3.10212 0.00011 -0.00742 0.03173 0.02430 -3.07782 D42 1.13046 0.00006 -0.00779 0.03193 0.02413 1.15459 D43 -1.06736 0.00014 -0.00406 0.00742 0.00338 -1.06398 D44 1.07076 0.00005 -0.00505 0.01046 0.00541 1.07618 D45 -3.08750 -0.00005 -0.00419 0.00603 0.00178 -3.08572 D46 3.09853 0.00022 -0.00474 0.01357 0.00886 3.10739 D47 -1.04653 0.00013 -0.00572 0.01661 0.01089 -1.03564 D48 1.07839 0.00003 -0.00486 0.01218 0.00725 1.08565 D49 0.94533 0.00003 -0.00524 0.01078 0.00556 0.95088 D50 3.08345 -0.00006 -0.00623 0.01382 0.00759 3.09104 D51 -1.07481 -0.00016 -0.00537 0.00939 0.00396 -1.07086 D52 -2.12303 -0.00016 0.00340 -0.01304 -0.00963 -2.13266 D53 1.01135 -0.00036 -0.00035 -0.00685 -0.00721 1.00414 D54 2.15044 0.00010 0.00370 -0.00889 -0.00522 2.14523 D55 -0.99835 -0.00010 -0.00005 -0.00270 -0.00280 -1.00115 D56 0.01758 -0.00006 0.00377 -0.01335 -0.00957 0.00800 D57 -3.13122 -0.00026 0.00002 -0.00715 -0.00716 -3.13837 D58 0.00878 -0.00013 0.00734 -0.01654 -0.00919 -0.00041 D59 -2.11231 0.00008 0.00929 -0.02017 -0.01088 -2.12319 D60 2.12658 0.00022 0.00726 -0.01131 -0.00408 2.12250 D61 2.12801 -0.00027 0.00647 -0.01463 -0.00815 2.11986 D62 0.00692 -0.00005 0.00842 -0.01826 -0.00984 -0.00292 D63 -2.03738 0.00009 0.00638 -0.00940 -0.00304 -2.04041 D64 -2.11482 0.00009 0.00554 -0.00692 -0.00133 -2.11615 D65 2.04728 0.00031 0.00749 -0.01055 -0.00303 2.04425 D66 0.00298 0.00045 0.00546 -0.00169 0.00378 0.00676 D67 -2.09458 -0.00055 -0.00562 0.00157 -0.00410 -2.09868 D68 1.04140 0.00050 0.00455 0.06134 0.06587 1.10727 D69 -0.01838 -0.00046 -0.00545 0.00024 -0.00521 -0.02359 D70 3.11760 0.00060 0.00471 0.06001 0.06476 -3.10082 D71 2.05467 -0.00038 -0.00600 0.00381 -0.00217 2.05250 D72 -1.09253 0.00068 0.00417 0.06358 0.06780 -1.02473 D73 2.09082 -0.00041 -0.00359 0.00217 -0.00140 2.08942 D74 -1.10162 0.00040 0.00733 0.05915 0.06655 -1.03508 D75 0.01318 -0.00032 -0.00406 0.00270 -0.00136 0.01182 D76 3.10392 0.00049 0.00686 0.05968 0.06658 -3.11268 D77 -2.05997 -0.00043 -0.00473 0.00419 -0.00057 -2.06054 D78 1.03077 0.00038 0.00619 0.06117 0.06737 1.09814 D79 0.00074 0.00013 0.00215 -0.00007 0.00209 0.00282 D80 -3.14018 0.00030 -0.00102 0.00940 0.00841 -3.13177 D81 3.13459 -0.00009 -0.00187 0.00657 0.00468 3.13927 D82 -0.00633 0.00008 -0.00504 0.01604 0.01100 0.00468 D83 -0.02547 0.00003 0.00074 -0.00269 -0.00195 -0.02742 D84 -3.12569 -0.00065 -0.00814 -0.04921 -0.05718 3.10031 D85 0.02758 0.00028 0.00311 0.00147 0.00459 0.03217 D86 -3.10945 -0.00058 -0.00515 -0.04712 -0.05214 3.12159 Item Value Threshold Converged? Maximum Force 0.002257 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.111003 0.001800 NO RMS Displacement 0.017035 0.001200 NO Predicted change in Energy=-2.077670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.382686 0.410906 0.000427 2 6 0 -2.896167 0.061312 0.159099 3 6 0 -3.185749 2.613420 -0.044861 4 6 0 -4.552608 1.921778 -0.123659 5 1 0 -4.793776 -0.105796 -0.904148 6 1 0 -4.940470 0.030131 0.893720 7 1 0 -5.044876 2.181046 -1.095764 8 1 0 -5.203512 2.308418 0.702027 9 6 0 -2.189353 0.559357 -1.107621 10 6 0 -2.362612 2.092202 -1.230516 11 1 0 -3.289932 3.725926 -0.100224 12 1 0 -2.745252 -1.040656 0.279395 13 6 0 -2.529659 2.166513 1.226349 14 1 0 -2.224929 2.910285 1.967864 15 6 0 -2.380643 0.837257 1.333453 16 1 0 -1.936412 0.306226 2.180155 17 1 0 -2.865983 2.371188 -2.192631 18 1 0 -2.604071 0.027737 -2.003861 19 8 0 -0.021701 1.578790 -1.182438 20 6 0 -0.949427 2.620597 -1.258446 21 8 0 -0.481312 3.743842 -1.316886 22 6 0 -0.693431 0.360099 -1.067283 23 8 0 0.013145 -0.631058 -1.014367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535296 0.000000 3 C 2.507145 2.576570 0.000000 4 C 1.525452 2.507007 1.533910 0.000000 5 H 1.119925 2.181592 3.273875 2.185951 0.000000 6 H 1.119859 2.172514 3.260884 2.182619 1.808957 7 H 2.184840 3.268777 2.178921 1.120061 2.308552 8 H 2.183242 3.266205 2.173070 1.120233 2.928500 9 C 2.461812 1.533693 2.518222 2.899887 2.695709 10 C 2.902185 2.517980 1.534601 2.459728 3.293672 11 H 3.491933 3.694820 1.118744 2.202238 4.194036 12 H 2.205912 1.118740 3.694787 3.493566 2.543854 13 C 2.831740 2.388560 1.498719 2.444329 3.850797 14 H 3.843646 3.440761 2.249971 3.281723 4.893278 15 C 2.442725 1.498986 2.388033 2.831394 3.423363 16 H 3.278174 2.250729 3.440158 3.842141 4.224597 17 H 3.309471 3.296524 2.184912 2.706902 3.392937 18 H 2.706929 2.182853 3.295722 3.304444 2.453978 19 O 4.667046 3.516393 3.517918 4.665595 5.068331 20 C 4.272559 3.514139 2.544401 3.841745 4.726285 21 O 5.297594 4.644468 3.195291 4.617268 5.795465 22 C 3.840988 2.538766 3.512044 4.268784 4.129952 23 O 4.630209 3.212553 4.658273 5.306264 4.836791 6 7 8 9 10 6 H 0.000000 7 H 2.931789 0.000000 8 H 2.301419 1.809265 0.000000 9 C 3.442977 3.283905 3.926728 0.000000 10 C 3.925541 2.687116 3.442700 1.547494 0.000000 11 H 4.167866 2.541178 2.512911 3.500469 2.192381 12 H 2.518524 4.190310 4.175878 2.189264 3.498720 13 C 3.238330 3.423265 2.728468 2.854151 2.463659 14 H 4.101614 4.227258 3.291890 3.871270 3.304217 15 C 2.719840 3.847727 3.245243 2.464277 2.854672 16 H 3.279559 4.889698 4.107015 3.307193 3.873504 17 H 4.394270 2.446804 3.721159 2.217613 1.121107 18 H 3.722196 3.379188 4.390948 1.121542 2.217742 19 O 5.559053 5.059893 5.561900 2.396573 2.397033 20 C 5.222141 4.122181 4.694480 2.410161 1.508997 21 O 6.209873 4.828804 5.332506 3.619689 2.504928 22 C 4.689537 4.717175 5.221803 1.509673 2.411015 23 O 5.349418 5.787758 6.228968 2.505351 3.620372 11 12 13 14 15 11 H 0.000000 12 H 4.812597 0.000000 13 C 2.183937 3.350990 0.000000 14 H 2.465054 4.328001 1.093572 0.000000 15 C 3.350619 2.184155 1.341864 2.173516 0.000000 16 H 4.327412 2.466009 2.173098 2.628580 1.093727 17 H 2.528481 4.214993 3.441574 4.243971 3.875792 18 H 4.215547 2.524808 3.874811 4.922137 3.441352 19 O 4.057427 4.051689 3.526688 4.068353 3.527632 20 C 2.835700 4.358293 2.979519 3.481365 3.456389 21 O 3.060871 5.528558 3.626533 3.811115 4.368065 22 C 4.359566 2.825885 3.449002 4.249829 2.972860 23 O 5.543401 3.074141 4.394664 5.142353 3.660387 16 17 18 19 20 16 H 0.000000 17 H 4.924371 0.000000 18 H 4.246095 2.365585 0.000000 19 O 4.073398 3.120629 3.122361 0.000000 20 C 4.260802 2.146646 3.164872 1.397074 0.000000 21 O 5.115058 2.887519 4.334452 2.217379 1.218288 22 C 3.477608 3.167154 2.153646 1.396313 2.282965 23 O 3.858011 4.323328 2.874532 2.216505 3.399910 21 22 23 21 O 0.000000 22 C 3.399561 0.000000 23 O 4.413135 1.218377 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 2.350214 0.774249 -0.566880 2 6 0 1.066913 1.290815 0.099026 3 6 0 1.076045 -1.285672 0.080421 4 6 0 2.352945 -0.751141 -0.580400 5 1 0 2.417907 1.176022 -1.610062 6 1 0 3.233334 1.158448 0.004588 7 1 0 2.414972 -1.132426 -1.631738 8 1 0 3.241965 -1.142795 -0.022572 9 6 0 -0.104961 0.778608 -0.747477 10 6 0 -0.100244 -0.768838 -0.758762 11 1 0 1.072595 -2.403980 0.111466 12 1 0 1.051511 2.408444 0.146438 13 6 0 0.991131 -0.678797 1.448139 14 1 0 0.942852 -1.329092 2.326026 15 6 0 0.988378 0.663028 1.457951 16 1 0 0.941547 1.299409 2.346244 17 1 0 -0.025545 -1.170118 -1.802924 18 1 0 -0.029682 1.195403 -1.785973 19 8 0 -2.201175 -0.007079 0.108174 20 6 0 -1.449289 -1.144451 -0.196566 21 8 0 -1.981628 -2.212731 0.047606 22 6 0 -1.452886 1.138364 -0.170601 23 8 0 -2.013563 2.200272 0.035396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3108998 0.8840724 0.6608424 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.5405843183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_Product_AM1_Opt_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005473 -0.000015 -0.003621 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.159959728772 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9966 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 -0.001627265 -0.001082675 -0.000235839 2 6 -0.001052099 -0.002719925 -0.000734737 3 6 -0.000174181 0.002742878 -0.001784481 4 6 -0.002724787 0.000086646 -0.000520087 5 1 0.000010036 0.000271788 0.000399958 6 1 -0.000126175 0.000009372 -0.000392963 7 1 -0.000147179 -0.000137198 0.000454548 8 1 0.000144445 -0.000207806 -0.000507291 9 6 -0.000682908 -0.000486875 0.000184296 10 6 -0.000749624 0.000128504 -0.002870392 11 1 0.000203303 -0.000098143 -0.000149836 12 1 -0.000254018 0.000109917 0.000004500 13 6 0.001175565 0.002651434 0.002771892 14 1 0.000058326 0.000093412 0.000360011 15 6 0.001994404 -0.001959634 0.003189701 16 1 0.000173170 -0.000031038 0.000162433 17 1 -0.000694679 -0.000184763 -0.000076492 18 1 0.000323605 0.000064441 0.000035709 19 8 0.001947076 0.000714263 -0.000224362 20 6 -0.000236919 -0.000705035 0.004687704 21 8 0.001405345 0.003397723 -0.001972788 22 6 -0.000953315 0.000397396 -0.004533602 23 8 0.001987872 -0.003054681 0.001752118 ------------------------------------------------------------------- Cartesian Forces: Max 0.004687704 RMS 0.001519067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003767275 RMS 0.000883220 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= 9.33D-05 DEPred=-2.08D-04 R=-4.49D-01 Trust test=-4.49D-01 RLast= 2.35D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00581 0.00665 0.00897 0.01141 Eigenvalues --- 0.01562 0.01850 0.02097 0.02572 0.02946 Eigenvalues --- 0.03422 0.03837 0.04477 0.04602 0.04725 Eigenvalues --- 0.04887 0.04955 0.04991 0.05137 0.05605 Eigenvalues --- 0.05675 0.06434 0.07497 0.07824 0.07997 Eigenvalues --- 0.08218 0.08321 0.08804 0.09435 0.10552 Eigenvalues --- 0.12289 0.15754 0.15999 0.16262 0.18617 Eigenvalues --- 0.20528 0.22294 0.24149 0.24949 0.25536 Eigenvalues --- 0.25799 0.26294 0.27042 0.28308 0.29433 Eigenvalues --- 0.30341 0.32582 0.34949 0.36738 0.37093 Eigenvalues --- 0.37130 0.37195 0.37225 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37514 0.39229 0.43490 Eigenvalues --- 0.59906 0.80265 1.01325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.83561271D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40354 0.59646 Iteration 1 RMS(Cart)= 0.00566575 RMS(Int)= 0.00008099 Iteration 2 RMS(Cart)= 0.00006917 RMS(Int)= 0.00003002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90129 0.00200 0.00257 -0.00048 0.00209 2.90338 R2 2.88269 0.00122 0.00365 -0.00241 0.00124 2.88393 R3 2.11635 -0.00045 -0.00044 -0.00052 -0.00096 2.11539 R4 2.11623 -0.00025 -0.00123 0.00002 -0.00121 2.11502 R5 2.89826 0.00259 0.00379 -0.00009 0.00370 2.90196 R6 2.11411 -0.00014 -0.00103 0.00015 -0.00088 2.11323 R7 2.83267 0.00367 0.00468 0.00104 0.00572 2.83839 R8 2.89867 0.00294 0.00475 -0.00068 0.00407 2.90275 R9 2.89998 0.00155 0.00185 -0.00008 0.00177 2.90174 R10 2.11412 -0.00011 -0.00120 0.00035 -0.00084 2.11328 R11 2.83217 0.00374 0.00479 0.00191 0.00669 2.83886 R12 2.11661 -0.00036 -0.00100 -0.00046 -0.00146 2.11515 R13 2.11693 -0.00053 -0.00110 -0.00034 -0.00145 2.11549 R14 2.92434 0.00186 -0.00020 0.00257 0.00238 2.92672 R15 2.11941 -0.00018 -0.00041 -0.00015 -0.00057 2.11884 R16 2.85287 0.00198 -0.00014 0.00347 0.00331 2.85618 R17 2.11858 0.00033 -0.00128 0.00143 0.00015 2.11873 R18 2.85159 0.00241 0.00003 0.00484 0.00489 2.85649 R19 2.06655 0.00032 -0.00037 0.00045 0.00008 2.06663 R20 2.53576 0.00326 0.00174 0.00157 0.00330 2.53906 R21 2.06685 0.00021 -0.00025 0.00021 -0.00004 2.06681 R22 2.64009 0.00172 -0.00065 0.00418 0.00355 2.64363 R23 2.63865 0.00233 0.00009 0.00409 0.00417 2.64282 R24 2.30223 0.00377 0.00116 0.00138 0.00254 2.30477 R25 2.30240 0.00371 0.00116 0.00140 0.00255 2.30495 A1 1.91961 0.00026 -0.00006 0.00080 0.00080 1.92042 A2 1.91116 0.00004 -0.00266 0.00219 -0.00049 1.91067 A3 1.89906 0.00002 0.00349 -0.00142 0.00206 1.90111 A4 1.92876 -0.00027 -0.00123 -0.00042 -0.00167 1.92709 A5 1.92429 0.00002 0.00169 -0.00132 0.00037 1.92465 A6 1.88030 -0.00006 -0.00123 0.00017 -0.00106 1.87924 A7 1.86180 -0.00032 -0.00132 -0.00103 -0.00235 1.85945 A8 1.94552 -0.00009 -0.00203 0.00041 -0.00163 1.94389 A9 1.87139 0.00042 0.00429 -0.00163 0.00267 1.87406 A10 1.92464 0.00016 0.00265 -0.00097 0.00168 1.92632 A11 1.89702 0.00008 -0.00165 0.00170 0.00004 1.89706 A12 1.95978 -0.00025 -0.00190 0.00144 -0.00047 1.95931 A13 1.85994 -0.00041 0.00306 -0.00289 0.00017 1.86011 A14 1.94213 0.00019 0.00216 -0.00078 0.00137 1.94350 A15 1.87466 0.00020 -0.00298 0.00243 -0.00053 1.87413 A16 1.92780 -0.00005 -0.00214 0.00076 -0.00136 1.92644 A17 1.89572 0.00028 0.00119 -0.00075 0.00042 1.89615 A18 1.95981 -0.00021 -0.00110 0.00105 -0.00005 1.95975 A19 1.92107 0.00013 -0.00141 0.00113 -0.00022 1.92085 A20 1.92711 -0.00019 0.00051 -0.00096 -0.00047 1.92664 A21 1.92475 0.00001 0.00017 -0.00022 -0.00006 1.92469 A22 1.90906 0.00010 0.00334 -0.00163 0.00168 1.91074 A23 1.90104 0.00005 -0.00178 0.00159 -0.00020 1.90084 A24 1.88015 -0.00010 -0.00081 0.00009 -0.00072 1.87943 A25 1.91310 -0.00005 -0.00115 0.00078 -0.00036 1.91274 A26 1.91311 -0.00007 0.00009 -0.00111 -0.00103 1.91208 A27 1.97331 0.00058 0.00486 0.00004 0.00492 1.97823 A28 1.94406 -0.00005 0.00006 -0.00081 -0.00074 1.94332 A29 1.81708 0.00001 -0.00078 0.00132 0.00049 1.81757 A30 1.90202 -0.00042 -0.00310 -0.00013 -0.00322 1.89879 A31 1.91253 0.00031 0.00138 -0.00078 0.00062 1.91315 A32 1.91526 -0.00026 -0.00090 -0.00125 -0.00216 1.91309 A33 1.97980 -0.00039 -0.00322 0.00160 -0.00162 1.97818 A34 1.94434 -0.00029 -0.00122 0.00008 -0.00114 1.94320 A35 1.81673 0.00020 0.00008 0.00004 0.00009 1.81683 A36 1.89385 0.00043 0.00391 0.00040 0.00433 1.89818 A37 2.08784 0.00041 0.00119 -0.00020 0.00098 2.08882 A38 1.99512 -0.00047 -0.00114 0.00052 -0.00061 1.99451 A39 2.20021 0.00006 -0.00006 -0.00031 -0.00037 2.19984 A40 1.99551 -0.00044 -0.00013 -0.00061 -0.00073 1.99478 A41 2.08845 0.00030 0.00078 -0.00016 0.00062 2.08907 A42 2.19920 0.00014 -0.00064 0.00074 0.00010 2.19931 A43 1.91333 0.00012 -0.00115 0.00100 -0.00023 1.91310 A44 1.93881 -0.00025 0.00072 -0.00112 -0.00036 1.93844 A45 2.32345 0.00007 -0.00207 0.00089 -0.00112 2.32233 A46 2.02082 0.00019 0.00083 0.00033 0.00123 2.02205 A47 1.93830 -0.00008 0.00121 -0.00127 0.00002 1.93833 A48 2.32291 -0.00014 -0.00115 0.00035 -0.00059 2.32232 A49 2.02040 0.00028 0.00086 0.00082 0.00190 2.02231 D1 -1.06581 0.00011 -0.01060 0.00771 -0.00288 -1.06869 D2 3.11547 0.00018 -0.01182 0.00932 -0.00250 3.11297 D3 0.96401 0.00026 -0.01107 0.00837 -0.00269 0.96132 D4 1.05689 -0.00004 -0.01387 0.00911 -0.00475 1.05214 D5 -1.04501 0.00002 -0.01509 0.01071 -0.00438 -1.04939 D6 3.08671 0.00011 -0.01434 0.00976 -0.00457 3.08215 D7 3.10790 -0.00008 -0.01485 0.00973 -0.00512 3.10278 D8 1.00600 -0.00002 -0.01608 0.01134 -0.00474 1.00126 D9 -1.14546 0.00006 -0.01532 0.01039 -0.00493 -1.15039 D10 -0.00405 0.00000 0.01534 -0.01218 0.00316 -0.00089 D11 2.10537 0.00009 0.01892 -0.01411 0.00482 2.11019 D12 -2.10197 -0.00015 0.01834 -0.01474 0.00359 -2.09838 D13 -2.11622 -0.00003 0.01949 -0.01516 0.00433 -2.11188 D14 -0.00679 0.00005 0.02307 -0.01709 0.00599 -0.00081 D15 2.06905 -0.00019 0.02249 -0.01772 0.00476 2.07381 D16 2.09019 0.00021 0.02072 -0.01427 0.00646 2.09665 D17 -2.08358 0.00029 0.02430 -0.01619 0.00812 -2.07546 D18 -0.00774 0.00005 0.02372 -0.01683 0.00689 -0.00084 D19 1.06341 -0.00006 -0.00154 0.00367 0.00216 1.06557 D20 -1.07538 0.00009 -0.00093 0.00490 0.00398 -1.07140 D21 3.08203 0.00028 -0.00034 0.00584 0.00550 3.08753 D22 -3.10453 -0.00027 -0.00329 0.00298 -0.00029 -3.10482 D23 1.03987 -0.00013 -0.00268 0.00420 0.00152 1.04139 D24 -1.08591 0.00006 -0.00209 0.00515 0.00304 -1.08287 D25 -0.94924 -0.00042 -0.00505 0.00527 0.00024 -0.94900 D26 -3.08802 -0.00028 -0.00443 0.00650 0.00205 -3.08597 D27 1.06938 -0.00009 -0.00384 0.00744 0.00358 1.07296 D28 -1.00937 0.00014 0.00273 0.00102 0.00373 -1.00564 D29 2.12570 0.00006 0.00624 -0.00339 0.00283 2.12853 D30 0.99705 0.00003 0.00257 -0.00018 0.00239 0.99944 D31 -2.15106 -0.00006 0.00609 -0.00460 0.00149 -2.14957 D32 3.13117 0.00012 0.00352 0.00072 0.00423 3.13540 D33 -0.01695 0.00004 0.00704 -0.00370 0.00334 -0.01361 D34 1.07140 0.00001 -0.01117 0.00892 -0.00225 1.06915 D35 -1.04882 0.00010 -0.01306 0.01044 -0.00261 -1.05143 D36 -3.09959 0.00013 -0.01296 0.01036 -0.00259 -3.10218 D37 -3.10916 -0.00021 -0.01060 0.00759 -0.00301 -3.11217 D38 1.05381 -0.00012 -0.01248 0.00912 -0.00338 1.05043 D39 -0.99696 -0.00008 -0.01238 0.00903 -0.00335 -1.00032 D40 -0.95760 -0.00021 -0.01261 0.01005 -0.00257 -0.96017 D41 -3.07782 -0.00012 -0.01449 0.01157 -0.00293 -3.08075 D42 1.15459 -0.00009 -0.01439 0.01148 -0.00291 1.15168 D43 -1.06398 0.00013 -0.00202 0.00378 0.00175 -1.06224 D44 1.07618 -0.00019 -0.00323 0.00256 -0.00068 1.07550 D45 -3.08572 -0.00009 -0.00106 0.00327 0.00221 -3.08352 D46 3.10739 0.00019 -0.00528 0.00606 0.00076 3.10815 D47 -1.03564 -0.00014 -0.00650 0.00484 -0.00166 -1.03730 D48 1.08565 -0.00003 -0.00433 0.00555 0.00122 1.08687 D49 0.95088 0.00029 -0.00331 0.00475 0.00143 0.95231 D50 3.09104 -0.00003 -0.00453 0.00353 -0.00099 3.09005 D51 -1.07086 0.00008 -0.00236 0.00424 0.00189 -1.06897 D52 -2.13266 -0.00018 0.00574 -0.00319 0.00256 -2.13010 D53 1.00414 -0.00021 0.00430 -0.00203 0.00230 1.00644 D54 2.14523 0.00005 0.00311 -0.00069 0.00242 2.14765 D55 -1.00115 0.00002 0.00167 0.00047 0.00216 -0.99900 D56 0.00800 0.00006 0.00571 -0.00183 0.00388 0.01188 D57 -3.13837 0.00003 0.00427 -0.00066 0.00361 -3.13476 D58 -0.00041 0.00009 0.00548 -0.00745 -0.00198 -0.00239 D59 -2.12319 0.00039 0.00649 -0.00541 0.00108 -2.12212 D60 2.12250 -0.00009 0.00243 -0.00595 -0.00352 2.11898 D61 2.11986 -0.00006 0.00486 -0.00886 -0.00400 2.11586 D62 -0.00292 0.00024 0.00587 -0.00681 -0.00094 -0.00386 D63 -2.04041 -0.00024 0.00181 -0.00735 -0.00554 -2.04595 D64 -2.11615 -0.00057 0.00079 -0.00866 -0.00787 -2.12402 D65 2.04425 -0.00027 0.00180 -0.00661 -0.00482 2.03944 D66 0.00676 -0.00076 -0.00225 -0.00715 -0.00941 -0.00265 D67 -2.09868 0.00043 0.00245 0.00297 0.00542 -2.09326 D68 1.10727 -0.00079 -0.03929 0.00494 -0.03436 1.07291 D69 -0.02359 0.00068 0.00311 0.00476 0.00788 -0.01571 D70 -3.10082 -0.00054 -0.03863 0.00673 -0.03190 -3.13272 D71 2.05250 0.00043 0.00129 0.00446 0.00575 2.05825 D72 -1.02473 -0.00079 -0.04044 0.00642 -0.03403 -1.05876 D73 2.08942 0.00094 0.00083 0.00762 0.00846 2.09788 D74 -1.03508 -0.00055 -0.03969 0.00029 -0.03941 -1.07449 D75 0.01182 0.00064 0.00081 0.00769 0.00851 0.02033 D76 -3.11268 -0.00085 -0.03971 0.00037 -0.03936 3.13114 D77 -2.06054 0.00066 0.00034 0.00739 0.00773 -2.05281 D78 1.09814 -0.00082 -0.04019 0.00006 -0.04014 1.05801 D79 0.00282 -0.00012 -0.00124 -0.00234 -0.00358 -0.00076 D80 -3.13177 -0.00003 -0.00502 0.00241 -0.00262 -3.13439 D81 3.13927 -0.00016 -0.00279 -0.00108 -0.00386 3.13540 D82 0.00468 -0.00007 -0.00656 0.00366 -0.00290 0.00177 D83 -0.02742 -0.00023 0.00116 -0.00501 -0.00383 -0.03126 D84 3.10031 0.00098 0.03411 0.00094 0.03501 3.13532 D85 0.03217 -0.00030 -0.00274 -0.00004 -0.00279 0.02939 D86 3.12159 0.00067 0.03110 -0.00164 0.02943 -3.13217 Item Value Threshold Converged? Maximum Force 0.003767 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.047620 0.001800 NO RMS Displacement 0.005657 0.001200 NO Predicted change in Energy=-2.131721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.383515 0.409970 -0.001893 2 6 0 -2.896262 0.060206 0.160192 3 6 0 -3.186512 2.614940 -0.042979 4 6 0 -4.554870 1.921598 -0.122834 5 1 0 -4.790733 -0.103021 -0.909697 6 1 0 -4.945683 0.025764 0.886369 7 1 0 -5.048978 2.181648 -1.092904 8 1 0 -5.204986 2.305693 0.703622 9 6 0 -2.188981 0.559747 -1.108048 10 6 0 -2.361626 2.094103 -1.228798 11 1 0 -3.289634 3.727066 -0.098963 12 1 0 -2.747411 -1.041563 0.280560 13 6 0 -2.530273 2.167118 1.232007 14 1 0 -2.228425 2.910021 1.975631 15 6 0 -2.378670 0.836257 1.337427 16 1 0 -1.932899 0.304824 2.183040 17 1 0 -2.866606 2.373411 -2.190068 18 1 0 -2.606581 0.030330 -2.003877 19 8 0 -0.017582 1.578666 -1.186082 20 6 0 -0.945852 2.623200 -1.251872 21 8 0 -0.477792 3.745825 -1.342085 22 6 0 -0.691394 0.357992 -1.077512 23 8 0 0.013848 -0.634272 -1.001452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536401 0.000000 3 C 2.509262 2.579184 0.000000 4 C 1.526109 2.509156 1.536067 0.000000 5 H 1.119417 2.181817 3.272924 2.184918 0.000000 6 H 1.119220 2.174544 3.265302 2.182982 1.807331 7 H 2.184488 3.271842 2.181481 1.119287 2.306505 8 H 2.183193 3.266150 2.174232 1.119469 2.928533 9 C 2.462111 1.535650 2.520567 2.902191 2.692159 10 C 2.903383 2.520291 1.535536 2.462362 3.290857 11 H 3.494155 3.696994 1.118299 2.204791 4.192869 12 H 2.205349 1.118275 3.696958 3.494275 2.544157 13 C 2.836298 2.392031 1.502260 2.448442 3.853584 14 H 3.847761 3.444309 2.253839 3.285251 4.895810 15 C 2.448449 1.502011 2.392038 2.836577 3.427806 16 H 3.284890 2.253846 3.444320 3.847823 4.230670 17 H 3.308206 3.297805 2.184186 2.706996 3.387378 18 H 2.703621 2.183576 3.295701 3.303187 2.446535 19 O 4.672208 3.522070 3.524580 4.672802 5.068277 20 C 4.275321 3.516670 2.545987 3.846035 4.725725 21 O 5.308364 4.657212 3.209945 4.630005 5.796727 22 C 3.845961 2.545983 3.519898 4.275829 4.128592 23 O 4.628862 3.209433 4.660295 5.308260 4.834733 6 7 8 9 10 6 H 0.000000 7 H 2.928485 0.000000 8 H 2.301893 1.807548 0.000000 9 C 3.444160 3.287913 3.927692 0.000000 10 C 3.928015 2.692209 3.444374 1.548753 0.000000 11 H 4.172890 2.543919 2.516548 3.501656 2.191869 12 H 2.517656 4.191981 4.174061 2.191864 3.501342 13 C 3.246393 3.427725 2.729924 2.859367 2.467657 14 H 4.109613 4.231069 3.292891 3.877423 3.309354 15 C 2.729451 3.853197 3.247925 2.468357 2.857967 16 H 3.291823 4.895326 4.110804 3.310864 3.876334 17 H 4.393002 2.450161 3.721028 2.217954 1.121186 18 H 3.718190 3.379843 4.388569 1.121242 2.218087 19 O 5.567112 5.068255 5.568546 2.399846 2.400426 20 C 5.226605 4.129877 4.697339 2.413275 1.511587 21 O 6.226308 4.837818 5.348389 3.624091 2.507958 22 C 4.697465 4.723822 5.228622 1.511424 2.413844 23 O 5.347566 5.793960 6.227913 2.507888 3.624720 11 12 13 14 15 11 H 0.000000 12 H 4.814340 0.000000 13 C 2.186676 3.353809 0.000000 14 H 2.469346 4.331007 1.093614 0.000000 15 C 3.354080 2.186126 1.343610 2.174943 0.000000 16 H 4.331283 2.468931 2.174731 2.630096 1.093706 17 H 2.526669 4.216664 3.444746 4.248326 3.878679 18 H 4.214393 2.527339 3.878483 4.926672 3.444673 19 O 4.062484 4.058153 3.536530 4.081269 3.534686 20 C 2.835672 4.361703 2.981285 3.484829 3.456965 21 O 3.074437 5.541050 3.651157 3.843244 4.388475 22 C 4.365669 2.833782 3.462411 4.265793 2.984555 23 O 5.545155 3.071481 4.394164 5.143230 3.654717 16 17 18 19 20 16 H 0.000000 17 H 4.926960 0.000000 18 H 4.249644 2.364806 0.000000 19 O 4.079473 3.123547 3.125548 0.000000 20 C 4.260018 2.152186 3.169623 1.398951 0.000000 21 O 5.136568 2.882539 4.332969 2.220970 1.219633 22 C 3.489321 3.167213 2.152546 1.398519 2.286114 23 O 3.848729 4.330817 2.883262 2.220849 3.405122 21 22 23 21 O 0.000000 22 C 3.404855 0.000000 23 O 4.420745 1.219729 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 2.352440 0.766394 -0.575467 2 6 0 1.071838 1.289768 0.092864 3 6 0 1.075365 -1.289408 0.087224 4 6 0 2.353893 -0.759710 -0.579326 5 1 0 2.414822 1.159559 -1.621709 6 1 0 3.239509 1.153651 -0.013511 7 1 0 2.416177 -1.146939 -1.627648 8 1 0 3.242360 -1.148232 -0.019963 9 6 0 -0.103399 0.774888 -0.750900 10 6 0 -0.102333 -0.773863 -0.752486 11 1 0 1.068025 -2.407099 0.123353 12 1 0 1.061140 2.407223 0.134313 13 6 0 0.994918 -0.674646 1.455574 14 1 0 0.949599 -1.319952 2.337344 15 6 0 0.992551 0.668960 1.458276 16 1 0 0.946509 1.310135 2.343131 17 1 0 -0.028055 -1.180695 -1.794613 18 1 0 -0.025663 1.184108 -1.791899 19 8 0 -2.205179 -0.000918 0.109278 20 6 0 -1.452201 -1.143534 -0.181439 21 8 0 -1.999006 -2.211183 0.039093 22 6 0 -1.454889 1.142578 -0.182848 23 8 0 -2.002505 2.209561 0.039424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3070355 0.8813823 0.6589660 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1223624274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_Product_AM1_Opt_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001485 -0.000288 0.001495 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.160165672401 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9966 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 -0.000385014 -0.000214046 -0.000095103 2 6 0.000084855 -0.000445294 -0.000211836 3 6 0.000163600 0.000379284 -0.000152938 4 6 -0.000636538 0.000034612 -0.000030031 5 1 -0.000036411 0.000016979 0.000094235 6 1 -0.000061054 -0.000044458 0.000002140 7 1 -0.000084285 0.000044870 0.000029301 8 1 -0.000010276 -0.000038202 -0.000117547 9 6 0.000283978 0.000098625 -0.000103810 10 6 0.000616633 -0.000109286 0.000030572 11 1 0.000044561 -0.000068783 0.000009142 12 1 -0.000018148 0.000048765 -0.000030097 13 6 0.000219335 0.000464475 0.000261910 14 1 0.000007581 0.000026212 0.000059905 15 6 0.000208704 -0.000262101 0.000568233 16 1 0.000056127 -0.000015521 -0.000020847 17 1 -0.000023029 -0.000008422 -0.000032894 18 1 0.000033881 0.000037338 -0.000057723 19 8 -0.000707552 0.000161240 0.000039851 20 6 0.000047561 -0.000956519 -0.000425544 21 8 0.000239034 0.000022966 0.000157151 22 6 -0.000186857 0.000699804 0.000105996 23 8 0.000143313 0.000127461 -0.000080064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956519 RMS 0.000260218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910839 RMS 0.000154498 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 DE= -2.06D-04 DEPred=-2.13D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.0091D+00 3.2645D-01 Trust test= 9.66D-01 RLast= 1.09D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00247 0.00597 0.00664 0.00898 0.01175 Eigenvalues --- 0.01717 0.01867 0.02097 0.02870 0.03192 Eigenvalues --- 0.03438 0.03875 0.04473 0.04656 0.04724 Eigenvalues --- 0.04893 0.04962 0.05011 0.05136 0.05596 Eigenvalues --- 0.05694 0.06442 0.07561 0.07822 0.07997 Eigenvalues --- 0.08239 0.08321 0.08784 0.09474 0.10554 Eigenvalues --- 0.12307 0.15765 0.15996 0.16349 0.18647 Eigenvalues --- 0.20598 0.22270 0.24302 0.24963 0.25548 Eigenvalues --- 0.25790 0.26305 0.27113 0.28316 0.29510 Eigenvalues --- 0.30368 0.32626 0.35969 0.36806 0.37115 Eigenvalues --- 0.37181 0.37220 0.37228 0.37230 0.37230 Eigenvalues --- 0.37233 0.37272 0.37466 0.43491 0.44556 Eigenvalues --- 0.60894 0.80285 1.01561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.23972449D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83316 0.06384 0.10301 Iteration 1 RMS(Cart)= 0.00147228 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90338 0.00053 0.00009 0.00095 0.00105 2.90442 R2 2.88393 0.00031 0.00042 -0.00017 0.00025 2.88418 R3 2.11539 -0.00007 0.00008 -0.00016 -0.00008 2.11531 R4 2.11502 0.00005 -0.00001 0.00013 0.00012 2.11514 R5 2.90196 0.00029 0.00004 0.00032 0.00036 2.90232 R6 2.11323 -0.00005 -0.00003 -0.00005 -0.00008 2.11315 R7 2.83839 0.00053 -0.00015 0.00137 0.00122 2.83961 R8 2.90275 0.00073 0.00014 0.00164 0.00178 2.90452 R9 2.90174 0.00033 0.00002 0.00035 0.00038 2.90212 R10 2.11328 -0.00007 -0.00007 -0.00005 -0.00012 2.11316 R11 2.83886 0.00042 -0.00029 0.00134 0.00105 2.83991 R12 2.11515 0.00002 0.00007 -0.00002 0.00005 2.11520 R13 2.11549 -0.00009 0.00005 -0.00021 -0.00016 2.11533 R14 2.92672 -0.00018 -0.00043 0.00002 -0.00041 2.92631 R15 2.11884 0.00002 0.00002 0.00009 0.00012 2.11896 R16 2.85618 -0.00027 -0.00058 0.00006 -0.00052 2.85566 R17 2.11873 0.00004 -0.00025 0.00049 0.00025 2.11898 R18 2.85649 -0.00026 -0.00081 0.00028 -0.00053 2.85596 R19 2.06663 0.00006 -0.00008 0.00026 0.00018 2.06682 R20 2.53906 0.00043 -0.00025 0.00100 0.00075 2.53980 R21 2.06681 0.00001 -0.00004 0.00011 0.00008 2.06688 R22 2.64363 -0.00091 -0.00070 -0.00149 -0.00219 2.64144 R23 2.64282 -0.00063 -0.00068 -0.00066 -0.00135 2.64147 R24 2.30477 0.00010 -0.00022 0.00046 0.00023 2.30501 R25 2.30495 -0.00003 -0.00023 0.00028 0.00005 2.30501 A1 1.92042 -0.00003 -0.00014 0.00014 0.00001 1.92042 A2 1.91067 0.00004 -0.00038 0.00075 0.00037 1.91104 A3 1.90111 0.00002 0.00026 -0.00018 0.00008 1.90119 A4 1.92709 -0.00003 0.00007 -0.00018 -0.00012 1.92698 A5 1.92465 0.00005 0.00023 -0.00012 0.00011 1.92476 A6 1.87924 -0.00004 -0.00004 -0.00042 -0.00045 1.87879 A7 1.85945 -0.00003 0.00016 0.00008 0.00025 1.85970 A8 1.94389 -0.00003 -0.00008 -0.00016 -0.00024 1.94365 A9 1.87406 0.00011 0.00030 0.00010 0.00040 1.87446 A10 1.92632 0.00004 0.00018 -0.00028 -0.00010 1.92622 A11 1.89706 -0.00005 -0.00029 -0.00012 -0.00042 1.89664 A12 1.95931 -0.00004 -0.00025 0.00037 0.00012 1.95943 A13 1.86011 -0.00003 0.00050 -0.00050 0.00000 1.86011 A14 1.94350 0.00000 0.00014 -0.00001 0.00014 1.94364 A15 1.87413 0.00010 -0.00043 0.00084 0.00042 1.87455 A16 1.92644 0.00002 -0.00014 -0.00022 -0.00036 1.92608 A17 1.89615 0.00000 0.00013 -0.00018 -0.00005 1.89610 A18 1.95975 -0.00007 -0.00018 0.00006 -0.00012 1.95963 A19 1.92085 -0.00007 -0.00021 -0.00009 -0.00029 1.92056 A20 1.92664 0.00001 0.00017 0.00016 0.00033 1.92697 A21 1.92469 0.00004 0.00004 -0.00013 -0.00009 1.92459 A22 1.91074 0.00004 0.00030 0.00002 0.00031 1.91105 A23 1.90084 0.00005 -0.00027 0.00067 0.00040 1.90124 A24 1.87943 -0.00006 -0.00002 -0.00063 -0.00065 1.87878 A25 1.91274 0.00013 -0.00014 0.00044 0.00030 1.91304 A26 1.91208 -0.00006 0.00019 0.00006 0.00024 1.91233 A27 1.97823 0.00010 0.00002 0.00064 0.00066 1.97888 A28 1.94332 -0.00001 0.00013 -0.00046 -0.00032 1.94300 A29 1.81757 -0.00021 -0.00022 -0.00050 -0.00072 1.81685 A30 1.89879 0.00005 0.00000 -0.00022 -0.00022 1.89858 A31 1.91315 0.00003 0.00013 -0.00022 -0.00008 1.91307 A32 1.91309 -0.00004 0.00020 -0.00044 -0.00023 1.91286 A33 1.97818 0.00012 -0.00029 0.00078 0.00049 1.97868 A34 1.94320 0.00000 -0.00002 -0.00029 -0.00032 1.94288 A35 1.81683 -0.00009 0.00000 0.00004 0.00004 1.81686 A36 1.89818 -0.00001 -0.00005 0.00015 0.00010 1.89828 A37 2.08882 0.00005 0.00004 0.00006 0.00010 2.08892 A38 1.99451 -0.00006 -0.00010 -0.00012 -0.00021 1.99430 A39 2.19984 0.00001 0.00005 0.00005 0.00010 2.19994 A40 1.99478 -0.00008 0.00010 -0.00037 -0.00027 1.99451 A41 2.08907 0.00002 0.00003 -0.00009 -0.00006 2.08901 A42 2.19931 0.00005 -0.00013 0.00048 0.00035 2.19966 A43 1.91310 0.00008 -0.00016 0.00039 0.00021 1.91331 A44 1.93844 0.00011 0.00019 -0.00010 0.00010 1.93854 A45 2.32233 0.00020 -0.00017 0.00124 0.00110 2.32343 A46 2.02205 -0.00030 -0.00006 -0.00109 -0.00112 2.02093 A47 1.93833 0.00011 0.00020 0.00014 0.00036 1.93869 A48 2.32232 0.00017 -0.00010 0.00088 0.00081 2.32313 A49 2.02231 -0.00028 -0.00017 -0.00108 -0.00122 2.02109 D1 -1.06869 0.00007 -0.00135 0.00076 -0.00059 -1.06928 D2 3.11297 0.00004 -0.00162 0.00113 -0.00049 3.11248 D3 0.96132 0.00005 -0.00146 0.00071 -0.00076 0.96057 D4 1.05214 0.00003 -0.00160 0.00111 -0.00049 1.05165 D5 -1.04939 0.00001 -0.00188 0.00148 -0.00039 -1.04978 D6 3.08215 0.00001 -0.00171 0.00106 -0.00066 3.08149 D7 3.10278 0.00002 -0.00171 0.00093 -0.00078 3.10200 D8 1.00126 0.00000 -0.00199 0.00131 -0.00068 1.00058 D9 -1.15039 0.00000 -0.00182 0.00088 -0.00094 -1.15134 D10 -0.00089 0.00000 0.00212 -0.00062 0.00150 0.00062 D11 2.11019 0.00000 0.00246 -0.00055 0.00191 2.11210 D12 -2.09838 -0.00004 0.00257 -0.00131 0.00125 -2.09712 D13 -2.11188 -0.00001 0.00264 -0.00153 0.00111 -2.11077 D14 -0.00081 0.00000 0.00299 -0.00147 0.00152 0.00071 D15 2.07381 -0.00004 0.00309 -0.00223 0.00086 2.07467 D16 2.09665 0.00003 0.00250 -0.00083 0.00167 2.09832 D17 -2.07546 0.00004 0.00284 -0.00076 0.00208 -2.07337 D18 -0.00084 -0.00001 0.00295 -0.00152 0.00142 0.00058 D19 1.06557 0.00005 -0.00063 -0.00066 -0.00128 1.06428 D20 -1.07140 0.00003 -0.00082 -0.00041 -0.00124 -1.07264 D21 3.08753 -0.00006 -0.00098 -0.00061 -0.00158 3.08594 D22 -3.10482 0.00003 -0.00052 -0.00096 -0.00147 -3.10630 D23 1.04139 0.00000 -0.00072 -0.00071 -0.00143 1.03996 D24 -1.08287 -0.00009 -0.00087 -0.00091 -0.00178 -1.08464 D25 -0.94900 -0.00003 -0.00091 -0.00076 -0.00167 -0.95067 D26 -3.08597 -0.00006 -0.00111 -0.00051 -0.00162 -3.08759 D27 1.07296 -0.00015 -0.00126 -0.00071 -0.00197 1.07099 D28 -1.00564 -0.00006 -0.00015 -0.00104 -0.00120 -1.00684 D29 2.12853 0.00000 0.00061 0.00105 0.00166 2.13019 D30 0.99944 -0.00006 0.00005 -0.00096 -0.00091 0.99853 D31 -2.14957 0.00000 0.00080 0.00114 0.00194 -2.14763 D32 3.13540 -0.00006 -0.00010 -0.00115 -0.00125 3.13415 D33 -0.01361 -0.00001 0.00066 0.00095 0.00160 -0.01201 D34 1.06915 -0.00003 -0.00155 0.00071 -0.00084 1.06831 D35 -1.05143 -0.00002 -0.00182 0.00056 -0.00126 -1.05270 D36 -3.10218 0.00000 -0.00181 0.00092 -0.00089 -3.10307 D37 -3.11217 -0.00003 -0.00133 0.00012 -0.00121 -3.11338 D38 1.05043 -0.00002 -0.00159 -0.00003 -0.00163 1.04880 D39 -1.00032 0.00000 -0.00158 0.00033 -0.00125 -1.00157 D40 -0.96017 -0.00006 -0.00175 0.00076 -0.00099 -0.96116 D41 -3.08075 -0.00005 -0.00201 0.00060 -0.00141 -3.08217 D42 1.15168 -0.00003 -0.00200 0.00096 -0.00104 1.15065 D43 -1.06224 -0.00002 -0.00064 -0.00072 -0.00137 -1.06360 D44 1.07550 -0.00003 -0.00044 -0.00152 -0.00196 1.07354 D45 -3.08352 0.00001 -0.00055 -0.00111 -0.00166 -3.08518 D46 3.10815 -0.00001 -0.00104 -0.00028 -0.00132 3.10683 D47 -1.03730 -0.00001 -0.00085 -0.00107 -0.00192 -1.03922 D48 1.08687 0.00002 -0.00095 -0.00067 -0.00162 1.08525 D49 0.95231 0.00007 -0.00081 -0.00009 -0.00090 0.95141 D50 3.09005 0.00007 -0.00062 -0.00088 -0.00150 3.08855 D51 -1.06897 0.00010 -0.00072 -0.00048 -0.00120 -1.07016 D52 -2.13010 0.00000 0.00056 -0.00028 0.00028 -2.12982 D53 1.00644 0.00002 0.00036 -0.00148 -0.00111 1.00532 D54 2.14765 -0.00001 0.00013 -0.00004 0.00009 2.14774 D55 -0.99900 0.00001 -0.00007 -0.00123 -0.00130 -1.00030 D56 0.01188 0.00002 0.00034 0.00033 0.00067 0.01255 D57 -3.13476 0.00004 0.00013 -0.00087 -0.00073 -3.13549 D58 -0.00239 0.00000 0.00128 0.00083 0.00211 -0.00028 D59 -2.12212 0.00003 0.00094 0.00172 0.00266 -2.11945 D60 2.11898 0.00010 0.00101 0.00166 0.00267 2.12165 D61 2.11586 0.00000 0.00151 0.00090 0.00241 2.11827 D62 -0.00386 0.00003 0.00117 0.00179 0.00296 -0.00090 D63 -2.04595 0.00010 0.00124 0.00173 0.00297 -2.04298 D64 -2.12402 -0.00006 0.00145 0.00014 0.00159 -2.12244 D65 2.03944 -0.00003 0.00112 0.00103 0.00214 2.04158 D66 -0.00265 0.00004 0.00118 0.00097 0.00215 -0.00050 D67 -2.09326 -0.00008 -0.00048 -0.00183 -0.00231 -2.09557 D68 1.07291 0.00000 -0.00105 0.00099 -0.00007 1.07285 D69 -0.01571 -0.00001 -0.00078 -0.00127 -0.00205 -0.01776 D70 -3.13272 0.00007 -0.00135 0.00154 0.00019 -3.13253 D71 2.05825 -0.00010 -0.00074 -0.00217 -0.00290 2.05534 D72 -1.05876 -0.00003 -0.00131 0.00064 -0.00066 -1.05943 D73 2.09788 -0.00002 -0.00127 -0.00023 -0.00150 2.09638 D74 -1.07449 0.00009 -0.00028 0.00217 0.00189 -1.07259 D75 0.02033 -0.00006 -0.00128 -0.00041 -0.00169 0.01864 D76 3.13114 0.00005 -0.00029 0.00200 0.00171 3.13285 D77 -2.05281 -0.00001 -0.00123 -0.00016 -0.00139 -2.05420 D78 1.05801 0.00010 -0.00024 0.00225 0.00200 1.06001 D79 -0.00076 0.00000 0.00038 0.00149 0.00187 0.00111 D80 -3.13439 -0.00006 -0.00043 -0.00076 -0.00119 -3.13558 D81 3.13540 0.00002 0.00016 0.00021 0.00037 3.13577 D82 0.00177 -0.00004 -0.00065 -0.00204 -0.00269 -0.00092 D83 -0.03126 0.00006 0.00084 -0.00039 0.00045 -0.03081 D84 3.13532 -0.00004 0.00005 -0.00239 -0.00234 3.13298 D85 0.02939 -0.00003 -0.00001 0.00108 0.00107 0.03046 D86 -3.13217 -0.00009 0.00046 -0.00118 -0.00072 -3.13289 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.005600 0.001800 NO RMS Displacement 0.001472 0.001200 NO Predicted change in Energy=-5.912140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.384643 0.410096 -0.002728 2 6 0 -2.897062 0.059699 0.160230 3 6 0 -3.185883 2.614842 -0.042769 4 6 0 -4.555575 1.922013 -0.122319 5 1 0 -4.791654 -0.101797 -0.911192 6 1 0 -4.947732 0.024981 0.884636 7 1 0 -5.050659 2.183364 -1.091572 8 1 0 -5.205148 2.305492 0.704739 9 6 0 -2.188394 0.559493 -1.107366 10 6 0 -2.361615 2.093490 -1.229048 11 1 0 -3.288080 3.726981 -0.098977 12 1 0 -2.748873 -1.042167 0.280106 13 6 0 -2.528900 2.166807 1.232411 14 1 0 -2.226452 2.909687 1.975957 15 6 0 -2.379181 0.835378 1.338406 16 1 0 -1.932547 0.303415 2.183282 17 1 0 -2.868017 2.371606 -2.190068 18 1 0 -2.604385 0.029757 -2.003833 19 8 0 -0.018282 1.579840 -1.186899 20 6 0 -0.946305 2.622931 -1.254401 21 8 0 -0.477471 3.745375 -1.344529 22 6 0 -0.690866 0.359549 -1.075602 23 8 0 0.016308 -0.631308 -0.998679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536955 0.000000 3 C 2.509887 2.579416 0.000000 4 C 1.526241 2.509724 1.537008 0.000000 5 H 1.119374 2.182545 3.273040 2.184917 0.000000 6 H 1.119285 2.175136 3.266738 2.183226 1.807050 7 H 2.184866 3.273369 2.182556 1.119314 2.306856 8 H 2.183178 3.266089 2.175292 1.119386 2.928695 9 C 2.462936 1.535839 2.520479 2.903502 2.693094 10 C 2.903501 2.520536 1.535735 2.463273 3.290199 11 H 3.494773 3.697167 1.118238 2.205674 4.192848 12 H 2.205631 1.118231 3.697154 3.494637 2.544885 13 C 2.838201 2.392702 1.502813 2.450026 3.855082 14 H 3.849797 3.445144 2.254484 3.286803 4.897441 15 C 2.449772 1.502657 2.392677 2.837460 3.429142 16 H 3.286760 2.254424 3.445120 3.849146 4.232547 17 H 3.306377 3.296916 2.184284 2.706580 3.384321 18 H 2.705253 2.183969 3.296449 3.305733 2.448534 19 O 4.672865 3.523203 3.523345 4.673054 5.068432 20 C 4.276153 3.518066 2.546336 3.847041 4.725320 21 O 5.309473 4.658640 3.210635 4.631347 5.796610 22 C 3.846765 2.546466 3.518267 4.276215 4.129932 23 O 4.630854 3.210652 4.658894 5.309385 4.837824 6 7 8 9 10 6 H 0.000000 7 H 2.928244 0.000000 8 H 2.302033 1.807073 0.000000 9 C 3.444956 3.290862 3.928491 0.000000 10 C 3.928663 2.694056 3.445309 1.548535 0.000000 11 H 4.174535 2.544540 2.518282 3.501305 2.191732 12 H 2.517786 4.193301 4.173778 2.191924 3.501408 13 C 3.249479 3.429350 2.731295 2.859014 2.468226 14 H 4.113134 4.232425 3.294492 3.877078 3.310060 15 C 2.731319 3.854692 3.247900 2.468666 2.859191 16 H 3.294745 4.897091 4.111486 3.310498 3.877172 17 H 4.391545 2.450726 3.721083 2.217631 1.121317 18 H 3.719482 3.384450 4.390820 1.121304 2.217707 19 O 5.568511 5.069334 5.568522 2.399337 2.399338 20 C 5.228407 4.131036 4.698589 2.412919 1.511308 21 O 6.228462 4.839206 5.350111 3.623996 2.508397 22 C 4.698444 4.725924 5.228293 1.511151 2.412779 23 O 5.349700 5.796997 6.228165 2.508093 3.623826 11 12 13 14 15 11 H 0.000000 12 H 4.814481 0.000000 13 C 2.187028 3.354518 0.000000 14 H 2.469894 4.331973 1.093711 0.000000 15 C 3.354628 2.186744 1.344006 2.175443 0.000000 16 H 4.332087 2.469627 2.175321 2.630972 1.093747 17 H 2.527084 4.215424 3.445332 4.249341 3.879315 18 H 4.214900 2.527107 3.878912 4.927023 3.445330 19 O 4.060217 4.059944 3.535646 4.080216 3.536273 20 C 2.835108 4.363130 2.982766 3.486576 3.459931 21 O 3.074289 5.542496 3.652514 3.844858 4.391209 22 C 4.363360 2.835162 3.459982 4.263008 2.984000 23 O 5.542845 3.074138 4.391503 5.139755 3.653971 16 17 18 19 20 16 H 0.000000 17 H 4.927343 0.000000 18 H 4.249492 2.363989 0.000000 19 O 4.080660 3.123176 3.123791 0.000000 20 C 4.262686 2.152118 3.167875 1.397792 0.000000 21 O 5.139045 2.883901 4.331774 2.219289 1.219758 22 C 3.487871 3.167080 2.152192 1.397807 2.284757 23 O 3.846638 4.330847 2.883639 2.219414 3.403247 21 22 23 21 O 0.000000 22 C 3.403186 0.000000 23 O 4.418007 1.219758 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 2.354021 0.763445 -0.577463 2 6 0 1.073855 1.289596 0.090794 3 6 0 1.073873 -1.289819 0.089516 4 6 0 2.354265 -0.762796 -0.577747 5 1 0 2.416376 1.153972 -1.624650 6 1 0 3.241912 1.151450 -0.017194 7 1 0 2.417487 -1.152884 -1.624981 8 1 0 3.242089 -1.150583 -0.017019 9 6 0 -0.102749 0.774506 -0.751280 10 6 0 -0.102825 -0.774029 -0.751808 11 1 0 1.064622 -2.407378 0.127356 12 1 0 1.064544 2.407102 0.129961 13 6 0 0.993161 -0.672759 1.457423 14 1 0 0.946571 -1.316703 2.340242 15 6 0 0.993951 0.671247 1.457995 16 1 0 0.947294 1.314269 2.341528 17 1 0 -0.027252 -1.181345 -1.793793 18 1 0 -0.026205 1.182643 -1.792859 19 8 0 -2.204824 0.000051 0.107973 20 6 0 -1.453572 -1.142300 -0.182675 21 8 0 -2.001999 -2.208893 0.039620 22 6 0 -1.453610 1.142457 -0.182633 23 8 0 -2.001884 2.209114 0.039741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075530 0.8808730 0.6589218 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1085605707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_Product_AM1_Opt_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000461 0.000066 0.000377 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.160170314848 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 0.9966 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 0.000019346 -0.000094096 -0.000002623 2 6 -0.000065983 -0.000033187 -0.000010557 3 6 -0.000011120 -0.000008868 0.000042645 4 6 0.000018986 0.000121876 0.000037494 5 1 0.000033743 0.000005112 0.000066480 6 1 0.000010846 -0.000005329 -0.000012542 7 1 0.000027874 0.000023171 0.000035319 8 1 0.000056001 0.000001532 -0.000058025 9 6 -0.000009108 -0.000049020 0.000066860 10 6 0.000049280 0.000092983 -0.000007203 11 1 -0.000007176 -0.000081414 0.000038925 12 1 -0.000016673 0.000070599 -0.000001246 13 6 -0.000185087 -0.000062929 -0.000028937 14 1 0.000002232 -0.000041083 -0.000035579 15 6 0.000103149 0.000096353 -0.000042404 16 1 -0.000046471 0.000025989 -0.000041784 17 1 -0.000006903 0.000003776 0.000028475 18 1 0.000018116 0.000006580 -0.000004873 19 8 0.000256523 -0.000005658 0.000017149 20 6 -0.000198947 0.000132418 -0.000107093 21 8 -0.000010701 0.000138906 0.000015643 22 6 -0.000098685 -0.000215002 -0.000014521 23 8 0.000060758 -0.000122710 0.000018397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256523 RMS 0.000074128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293940 RMS 0.000047201 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 DE= -4.64D-06 DEPred=-5.91D-06 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 1.0091D+00 4.5647D-02 Trust test= 7.85D-01 RLast= 1.52D-02 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00596 0.00653 0.00898 0.01174 Eigenvalues --- 0.01696 0.01957 0.02113 0.02838 0.03177 Eigenvalues --- 0.03447 0.03858 0.04482 0.04655 0.04725 Eigenvalues --- 0.04884 0.04968 0.05024 0.05114 0.05600 Eigenvalues --- 0.05704 0.06475 0.07562 0.07836 0.08002 Eigenvalues --- 0.08184 0.08328 0.08777 0.09400 0.10552 Eigenvalues --- 0.12303 0.15772 0.15984 0.16376 0.18644 Eigenvalues --- 0.20677 0.22372 0.24470 0.24975 0.25537 Eigenvalues --- 0.25838 0.26235 0.27892 0.28401 0.29721 Eigenvalues --- 0.30483 0.33095 0.34978 0.36883 0.37060 Eigenvalues --- 0.37169 0.37197 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37433 0.37519 0.43387 0.52818 Eigenvalues --- 0.61923 0.80302 1.01881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.47013793D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84201 0.15302 0.00499 -0.00001 Iteration 1 RMS(Cart)= 0.00033251 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90442 -0.00007 -0.00018 0.00017 0.00000 2.90442 R2 2.88418 0.00006 -0.00005 0.00044 0.00039 2.88457 R3 2.11531 -0.00007 0.00002 -0.00023 -0.00021 2.11510 R4 2.11514 -0.00001 -0.00001 -0.00005 -0.00006 2.11508 R5 2.90232 -0.00001 -0.00008 0.00006 -0.00001 2.90230 R6 2.11315 -0.00007 0.00002 -0.00024 -0.00022 2.11293 R7 2.83961 -0.00004 -0.00022 0.00021 -0.00001 2.83960 R8 2.90452 -0.00013 -0.00030 0.00004 -0.00026 2.90427 R9 2.90212 0.00002 -0.00007 0.00022 0.00015 2.90227 R10 2.11316 -0.00008 0.00002 -0.00027 -0.00025 2.11291 R11 2.83991 -0.00012 -0.00020 -0.00010 -0.00029 2.83961 R12 2.11520 -0.00004 0.00000 -0.00013 -0.00013 2.11507 R13 2.11533 -0.00007 0.00003 -0.00027 -0.00024 2.11509 R14 2.92631 0.00012 0.00005 0.00010 0.00015 2.92646 R15 2.11896 -0.00001 -0.00002 -0.00004 -0.00006 2.11890 R16 2.85566 0.00006 0.00007 -0.00001 0.00005 2.85571 R17 2.11898 -0.00002 -0.00004 -0.00003 -0.00007 2.11891 R18 2.85596 -0.00003 0.00006 -0.00027 -0.00021 2.85575 R19 2.06682 -0.00005 -0.00003 -0.00010 -0.00013 2.06668 R20 2.53980 -0.00010 -0.00013 0.00001 -0.00013 2.53968 R21 2.06688 -0.00006 -0.00001 -0.00016 -0.00017 2.06671 R22 2.64144 0.00029 0.00033 0.00016 0.00049 2.64193 R23 2.64147 0.00025 0.00019 0.00025 0.00044 2.64191 R24 2.30501 0.00012 -0.00005 0.00016 0.00011 2.30512 R25 2.30501 0.00014 -0.00002 0.00014 0.00012 2.30513 A1 1.92042 -0.00002 0.00000 -0.00002 -0.00002 1.92040 A2 1.91104 -0.00001 -0.00006 -0.00009 -0.00015 1.91089 A3 1.90119 0.00001 -0.00002 0.00007 0.00005 1.90124 A4 1.92698 0.00003 0.00003 0.00015 0.00018 1.92716 A5 1.92476 0.00000 -0.00002 0.00007 0.00005 1.92481 A6 1.87879 -0.00001 0.00008 -0.00018 -0.00011 1.87869 A7 1.85970 0.00005 -0.00003 0.00032 0.00029 1.85999 A8 1.94365 -0.00001 0.00005 -0.00008 -0.00003 1.94362 A9 1.87446 -0.00004 -0.00008 0.00010 0.00003 1.87449 A10 1.92622 -0.00002 0.00001 0.00003 0.00004 1.92626 A11 1.89664 -0.00001 0.00007 -0.00032 -0.00026 1.89639 A12 1.95943 0.00003 -0.00002 -0.00004 -0.00006 1.95937 A13 1.86011 0.00004 0.00000 0.00005 0.00005 1.86016 A14 1.94364 -0.00002 -0.00003 -0.00012 -0.00015 1.94348 A15 1.87455 -0.00003 -0.00006 -0.00025 -0.00031 1.87424 A16 1.92608 0.00000 0.00006 0.00019 0.00025 1.92633 A17 1.89610 0.00000 0.00001 0.00041 0.00041 1.89651 A18 1.95963 0.00001 0.00002 -0.00026 -0.00024 1.95939 A19 1.92056 0.00001 0.00005 -0.00017 -0.00012 1.92044 A20 1.92697 0.00003 -0.00005 0.00034 0.00029 1.92726 A21 1.92459 0.00001 0.00002 0.00015 0.00016 1.92476 A22 1.91105 -0.00002 -0.00006 0.00000 -0.00005 1.91100 A23 1.90124 -0.00002 -0.00006 -0.00018 -0.00024 1.90100 A24 1.87878 0.00000 0.00011 -0.00015 -0.00005 1.87873 A25 1.91304 -0.00003 -0.00005 -0.00004 -0.00008 1.91296 A26 1.91233 0.00002 -0.00003 0.00015 0.00011 1.91244 A27 1.97888 -0.00001 -0.00013 0.00023 0.00010 1.97898 A28 1.94300 0.00000 0.00005 -0.00014 -0.00008 1.94292 A29 1.81685 0.00006 0.00011 0.00001 0.00012 1.81696 A30 1.89858 -0.00003 0.00005 -0.00022 -0.00017 1.89840 A31 1.91307 -0.00003 0.00001 -0.00003 -0.00002 1.91305 A32 1.91286 0.00000 0.00005 -0.00038 -0.00034 1.91252 A33 1.97868 0.00000 -0.00007 0.00036 0.00029 1.97896 A34 1.94288 0.00001 0.00006 -0.00004 0.00001 1.94290 A35 1.81686 0.00004 -0.00001 0.00011 0.00011 1.81697 A36 1.89828 -0.00002 -0.00004 0.00002 -0.00002 1.89826 A37 2.08892 -0.00001 -0.00002 0.00007 0.00005 2.08897 A38 1.99430 0.00004 0.00004 0.00005 0.00009 1.99439 A39 2.19994 -0.00003 -0.00001 -0.00012 -0.00013 2.19981 A40 1.99451 0.00001 0.00005 -0.00007 -0.00003 1.99448 A41 2.08901 -0.00001 0.00001 0.00000 0.00000 2.08901 A42 2.19966 0.00000 -0.00006 0.00007 0.00001 2.19967 A43 1.91331 -0.00002 -0.00003 0.00002 -0.00001 1.91330 A44 1.93854 -0.00002 -0.00001 -0.00003 -0.00005 1.93850 A45 2.32343 -0.00006 -0.00017 -0.00006 -0.00022 2.32320 A46 2.02093 0.00008 0.00017 0.00012 0.00029 2.02122 A47 1.93869 -0.00006 -0.00006 -0.00011 -0.00016 1.93853 A48 2.32313 0.00000 -0.00013 0.00010 -0.00003 2.32311 A49 2.02109 0.00006 0.00018 0.00001 0.00019 2.02128 D1 -1.06928 -0.00001 0.00011 0.00016 0.00027 -1.06901 D2 3.11248 -0.00001 0.00009 -0.00003 0.00006 3.11254 D3 0.96057 -0.00001 0.00013 0.00000 0.00013 0.96070 D4 1.05165 0.00001 0.00010 0.00028 0.00038 1.05203 D5 -1.04978 0.00001 0.00008 0.00009 0.00017 -1.04961 D6 3.08149 0.00001 0.00013 0.00012 0.00025 3.08174 D7 3.10200 0.00000 0.00015 0.00005 0.00020 3.10220 D8 1.00058 -0.00001 0.00013 -0.00015 -0.00002 1.00056 D9 -1.15134 -0.00001 0.00017 -0.00011 0.00006 -1.15128 D10 0.00062 -0.00001 -0.00025 -0.00012 -0.00037 0.00024 D11 2.11210 -0.00001 -0.00033 0.00000 -0.00033 2.11177 D12 -2.09712 0.00001 -0.00022 0.00011 -0.00010 -2.09723 D13 -2.11077 0.00000 -0.00020 -0.00009 -0.00029 -2.11106 D14 0.00071 0.00000 -0.00027 0.00003 -0.00024 0.00047 D15 2.07467 0.00002 -0.00016 0.00014 -0.00002 2.07465 D16 2.09832 -0.00001 -0.00030 0.00000 -0.00030 2.09802 D17 -2.07337 -0.00001 -0.00037 0.00011 -0.00026 -2.07363 D18 0.00058 0.00000 -0.00026 0.00023 -0.00003 0.00055 D19 1.06428 -0.00001 0.00019 -0.00042 -0.00022 1.06406 D20 -1.07264 0.00000 0.00018 -0.00032 -0.00014 -1.07278 D21 3.08594 0.00003 0.00022 -0.00030 -0.00007 3.08587 D22 -3.10630 0.00000 0.00023 -0.00030 -0.00006 -3.10636 D23 1.03996 0.00001 0.00022 -0.00020 0.00002 1.03998 D24 -1.08464 0.00004 0.00027 -0.00018 0.00009 -1.08455 D25 -0.95067 0.00001 0.00026 -0.00054 -0.00028 -0.95095 D26 -3.08759 0.00002 0.00025 -0.00045 -0.00020 -3.08779 D27 1.07099 0.00005 0.00029 -0.00042 -0.00013 1.07086 D28 -1.00684 0.00001 0.00017 0.00080 0.00097 -1.00588 D29 2.13019 -0.00002 -0.00028 -0.00015 -0.00043 2.12976 D30 0.99853 0.00005 0.00013 0.00106 0.00119 0.99972 D31 -2.14763 0.00002 -0.00031 0.00011 -0.00020 -2.14783 D32 3.13415 0.00004 0.00018 0.00085 0.00103 3.13518 D33 -0.01201 0.00000 -0.00027 -0.00010 -0.00037 -0.01237 D34 1.06831 0.00001 0.00014 0.00014 0.00028 1.06859 D35 -1.05270 -0.00001 0.00021 -0.00018 0.00003 -1.05267 D36 -3.10307 0.00001 0.00015 0.00010 0.00026 -3.10281 D37 -3.11338 0.00003 0.00021 0.00033 0.00053 -3.11284 D38 1.04880 0.00000 0.00027 0.00001 0.00028 1.04908 D39 -1.00157 0.00003 0.00021 0.00029 0.00051 -1.00106 D40 -0.96116 0.00000 0.00017 -0.00024 -0.00007 -0.96123 D41 -3.08217 -0.00002 0.00024 -0.00056 -0.00032 -3.08249 D42 1.15065 0.00000 0.00018 -0.00027 -0.00010 1.15055 D43 -1.06360 0.00000 0.00021 -0.00047 -0.00026 -1.06386 D44 1.07354 -0.00001 0.00031 -0.00079 -0.00048 1.07306 D45 -3.08518 -0.00003 0.00025 -0.00080 -0.00055 -3.08573 D46 3.10683 0.00000 0.00021 -0.00046 -0.00025 3.10658 D47 -1.03922 0.00000 0.00031 -0.00078 -0.00047 -1.03969 D48 1.08525 -0.00003 0.00025 -0.00079 -0.00054 1.08471 D49 0.95141 -0.00001 0.00014 -0.00053 -0.00039 0.95102 D50 3.08855 -0.00002 0.00024 -0.00086 -0.00061 3.08794 D51 -1.07016 -0.00005 0.00018 -0.00087 -0.00069 -1.07085 D52 -2.12982 0.00002 -0.00006 0.00005 -0.00001 -2.12983 D53 1.00532 0.00004 0.00016 0.00116 0.00132 1.00664 D54 2.14774 -0.00001 -0.00003 -0.00009 -0.00011 2.14763 D55 -1.00030 0.00000 0.00020 0.00102 0.00122 -0.99909 D56 0.01255 -0.00002 -0.00012 -0.00044 -0.00056 0.01199 D57 -3.13549 0.00000 0.00010 0.00067 0.00076 -3.13473 D58 -0.00028 0.00000 -0.00032 0.00050 0.00018 -0.00010 D59 -2.11945 0.00001 -0.00043 0.00104 0.00061 -2.11884 D60 2.12165 0.00001 -0.00040 0.00097 0.00057 2.12222 D61 2.11827 0.00000 -0.00036 0.00057 0.00021 2.11848 D62 -0.00090 0.00001 -0.00046 0.00111 0.00064 -0.00025 D63 -2.04298 0.00001 -0.00044 0.00104 0.00060 -2.04238 D64 -2.12244 0.00000 -0.00021 0.00025 0.00004 -2.12240 D65 2.04158 0.00001 -0.00031 0.00078 0.00047 2.04205 D66 -0.00050 0.00001 -0.00029 0.00072 0.00042 -0.00008 D67 -2.09557 0.00000 0.00034 -0.00074 -0.00040 -2.09597 D68 1.07285 0.00000 0.00018 -0.00066 -0.00048 1.07237 D69 -0.01776 0.00000 0.00028 -0.00066 -0.00037 -0.01813 D70 -3.13253 -0.00001 0.00013 -0.00058 -0.00045 -3.13298 D71 2.05534 0.00001 0.00043 -0.00092 -0.00049 2.05486 D72 -1.05943 0.00000 0.00027 -0.00084 -0.00057 -1.05999 D73 2.09638 -0.00002 0.00020 -0.00037 -0.00017 2.09621 D74 -1.07259 0.00001 -0.00010 0.00087 0.00077 -1.07182 D75 0.01864 -0.00001 0.00022 -0.00059 -0.00037 0.01827 D76 3.13285 0.00002 -0.00007 0.00065 0.00058 3.13343 D77 -2.05420 -0.00003 0.00018 -0.00061 -0.00043 -2.05463 D78 1.06001 0.00000 -0.00012 0.00064 0.00052 1.06053 D79 0.00111 -0.00003 -0.00028 -0.00127 -0.00155 -0.00044 D80 -3.13558 0.00001 0.00020 -0.00026 -0.00005 -3.13564 D81 3.13577 -0.00001 -0.00004 -0.00009 -0.00012 3.13565 D82 -0.00092 0.00003 0.00044 0.00093 0.00137 0.00045 D83 -0.03081 0.00000 -0.00005 0.00020 0.00014 -0.03067 D84 3.13298 -0.00002 0.00020 -0.00081 -0.00062 3.13237 D85 0.03046 0.00000 -0.00016 0.00031 0.00015 0.03061 D86 -3.13289 0.00000 -0.00003 0.00025 0.00022 -3.13267 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001478 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-5.714369D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.537 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.5262 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.1194 -DE/DX = -0.0001 ! ! R4 R(1,6) 1.1193 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5358 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1182 -DE/DX = -0.0001 ! ! R7 R(2,15) 1.5027 -DE/DX = 0.0 ! ! R8 R(3,4) 1.537 -DE/DX = -0.0001 ! ! R9 R(3,10) 1.5357 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1182 -DE/DX = -0.0001 ! ! R11 R(3,13) 1.5028 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.1193 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1194 -DE/DX = -0.0001 ! ! R14 R(9,10) 1.5485 -DE/DX = 0.0001 ! ! R15 R(9,18) 1.1213 -DE/DX = 0.0 ! ! R16 R(9,22) 1.5112 -DE/DX = 0.0001 ! ! R17 R(10,17) 1.1213 -DE/DX = 0.0 ! ! R18 R(10,20) 1.5113 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0937 -DE/DX = -0.0001 ! ! R20 R(13,15) 1.344 -DE/DX = -0.0001 ! ! R21 R(15,16) 1.0937 -DE/DX = -0.0001 ! ! R22 R(19,20) 1.3978 -DE/DX = 0.0003 ! ! R23 R(19,22) 1.3978 -DE/DX = 0.0002 ! ! R24 R(20,21) 1.2198 -DE/DX = 0.0001 ! ! R25 R(22,23) 1.2198 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 110.0321 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4946 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.9304 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.4076 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.2808 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.6469 -DE/DX = 0.0 ! ! A7 A(1,2,9) 106.5528 -DE/DX = 0.0001 ! ! A8 A(1,2,12) 111.363 -DE/DX = 0.0 ! ! A9 A(1,2,15) 107.3986 -DE/DX = 0.0 ! ! A10 A(9,2,12) 110.3643 -DE/DX = 0.0 ! ! A11 A(9,2,15) 108.6696 -DE/DX = 0.0 ! ! A12 A(12,2,15) 112.2672 -DE/DX = 0.0 ! ! A13 A(4,3,10) 106.5764 -DE/DX = 0.0 ! ! A14 A(4,3,11) 111.3622 -DE/DX = 0.0 ! ! A15 A(4,3,13) 107.4041 -DE/DX = 0.0 ! ! A16 A(10,3,11) 110.3561 -DE/DX = 0.0 ! ! A17 A(10,3,13) 108.6385 -DE/DX = 0.0 ! ! A18 A(11,3,13) 112.2785 -DE/DX = 0.0 ! ! A19 A(1,4,3) 110.0399 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.4071 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.271 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.4952 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.9329 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.646 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.6093 -DE/DX = 0.0 ! ! A26 A(2,9,18) 109.5683 -DE/DX = 0.0 ! ! A27 A(2,9,22) 113.3818 -DE/DX = 0.0 ! ! A28 A(10,9,18) 111.3259 -DE/DX = 0.0 ! ! A29 A(10,9,22) 104.0976 -DE/DX = 0.0001 ! ! A30 A(18,9,22) 108.7804 -DE/DX = 0.0 ! ! A31 A(3,10,9) 109.6111 -DE/DX = 0.0 ! ! A32 A(3,10,17) 109.5989 -DE/DX = 0.0 ! ! A33 A(3,10,20) 113.3698 -DE/DX = 0.0 ! ! A34 A(9,10,17) 111.3191 -DE/DX = 0.0 ! ! A35 A(9,10,20) 104.0987 -DE/DX = 0.0 ! ! A36 A(17,10,20) 108.7634 -DE/DX = 0.0 ! ! A37 A(3,13,14) 119.6865 -DE/DX = 0.0 ! ! A38 A(3,13,15) 114.2651 -DE/DX = 0.0 ! ! A39 A(14,13,15) 126.0472 -DE/DX = 0.0 ! ! A40 A(2,15,13) 114.2769 -DE/DX = 0.0 ! ! A41 A(2,15,16) 119.6913 -DE/DX = 0.0 ! ! A42 A(13,15,16) 126.0312 -DE/DX = 0.0 ! ! A43 A(20,19,22) 109.6247 -DE/DX = 0.0 ! ! A44 A(10,20,19) 111.0704 -DE/DX = 0.0 ! ! A45 A(10,20,21) 133.1226 -DE/DX = -0.0001 ! ! A46 A(19,20,21) 115.7907 -DE/DX = 0.0001 ! ! A47 A(9,22,19) 111.0787 -DE/DX = -0.0001 ! ! A48 A(9,22,23) 133.1058 -DE/DX = 0.0 ! ! A49 A(19,22,23) 115.7999 -DE/DX = 0.0001 ! ! D1 D(4,1,2,9) -61.2652 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 178.3321 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 55.0364 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 60.2548 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -60.1479 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 176.5565 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 177.7316 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 57.3289 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -65.9668 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0353 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 121.0147 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.1564 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.9385 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0409 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.8698 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.225 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.7956 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0333 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 60.979 -DE/DX = 0.0 ! ! D20 D(1,2,9,18) -61.4576 -DE/DX = 0.0 ! ! D21 D(1,2,9,22) 176.8115 -DE/DX = 0.0 ! ! D22 D(12,2,9,10) -177.9778 -DE/DX = 0.0 ! ! D23 D(12,2,9,18) 59.5856 -DE/DX = 0.0 ! ! D24 D(12,2,9,22) -62.1453 -DE/DX = 0.0 ! ! D25 D(15,2,9,10) -54.4694 -DE/DX = 0.0 ! ! D26 D(15,2,9,18) -176.906 -DE/DX = 0.0 ! ! D27 D(15,2,9,22) 61.363 -DE/DX = 0.0001 ! ! D28 D(1,2,15,13) -57.6878 -DE/DX = 0.0 ! ! D29 D(1,2,15,16) 122.0509 -DE/DX = 0.0 ! ! D30 D(9,2,15,13) 57.2113 -DE/DX = 0.0001 ! ! D31 D(9,2,15,16) -123.05 -DE/DX = 0.0 ! ! D32 D(12,2,15,13) 179.5734 -DE/DX = 0.0 ! ! D33 D(12,2,15,16) -0.6878 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) 61.2097 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) -60.3151 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) -177.7926 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -178.3833 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) 60.0919 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -57.3857 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -55.0703 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) -176.5951 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) 65.9273 -DE/DX = 0.0 ! ! D43 D(4,3,10,9) -60.9398 -DE/DX = 0.0 ! ! D44 D(4,3,10,17) 61.5093 -DE/DX = 0.0 ! ! D45 D(4,3,10,20) -176.7675 -DE/DX = 0.0 ! ! D46 D(11,3,10,9) 178.0082 -DE/DX = 0.0 ! ! D47 D(11,3,10,17) -59.5426 -DE/DX = 0.0 ! ! D48 D(11,3,10,20) 62.1805 -DE/DX = 0.0 ! ! D49 D(13,3,10,9) 54.5118 -DE/DX = 0.0 ! ! D50 D(13,3,10,17) 176.961 -DE/DX = 0.0 ! ! D51 D(13,3,10,20) -61.3159 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -122.0296 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) 57.6008 -DE/DX = 0.0 ! ! D54 D(10,3,13,14) 123.0565 -DE/DX = 0.0 ! ! D55 D(10,3,13,15) -57.3131 -DE/DX = 0.0 ! ! D56 D(11,3,13,14) 0.7191 -DE/DX = 0.0 ! ! D57 D(11,3,13,15) -179.6505 -DE/DX = 0.0 ! ! D58 D(2,9,10,3) -0.0162 -DE/DX = 0.0 ! ! D59 D(2,9,10,17) -121.4356 -DE/DX = 0.0 ! ! D60 D(2,9,10,20) 121.5617 -DE/DX = 0.0 ! ! D61 D(18,9,10,3) 121.368 -DE/DX = 0.0 ! ! D62 D(18,9,10,17) -0.0514 -DE/DX = 0.0 ! ! D63 D(18,9,10,20) -117.0541 -DE/DX = 0.0 ! ! D64 D(22,9,10,3) -121.6067 -DE/DX = 0.0 ! ! D65 D(22,9,10,17) 116.9739 -DE/DX = 0.0 ! ! D66 D(22,9,10,20) -0.0288 -DE/DX = 0.0 ! ! D67 D(2,9,22,19) -120.0673 -DE/DX = 0.0 ! ! D68 D(2,9,22,23) 61.4695 -DE/DX = 0.0 ! ! D69 D(10,9,22,19) -1.0177 -DE/DX = 0.0 ! ! D70 D(10,9,22,23) -179.4808 -DE/DX = 0.0 ! ! D71 D(18,9,22,19) 117.7624 -DE/DX = 0.0 ! ! D72 D(18,9,22,23) -60.7007 -DE/DX = 0.0 ! ! D73 D(3,10,20,19) 120.1139 -DE/DX = 0.0 ! ! D74 D(3,10,20,21) -61.4551 -DE/DX = 0.0 ! ! D75 D(9,10,20,19) 1.0678 -DE/DX = 0.0 ! ! D76 D(9,10,20,21) 179.4988 -DE/DX = 0.0 ! ! D77 D(17,10,20,19) -117.697 -DE/DX = 0.0 ! ! D78 D(17,10,20,21) 60.734 -DE/DX = 0.0 ! ! D79 D(3,13,15,2) 0.0637 -DE/DX = 0.0 ! ! D80 D(3,13,15,16) -179.6556 -DE/DX = 0.0 ! ! D81 D(14,13,15,2) 179.6666 -DE/DX = 0.0 ! ! D82 D(14,13,15,16) -0.0528 -DE/DX = 0.0 ! ! D83 D(22,19,20,10) -1.7652 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) 179.5066 -DE/DX = 0.0 ! ! D85 D(20,19,22,9) 1.7451 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) -179.5011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.384643 0.410096 -0.002728 2 6 0 -2.897062 0.059699 0.160230 3 6 0 -3.185883 2.614842 -0.042769 4 6 0 -4.555575 1.922013 -0.122319 5 1 0 -4.791654 -0.101797 -0.911192 6 1 0 -4.947732 0.024981 0.884636 7 1 0 -5.050659 2.183364 -1.091572 8 1 0 -5.205148 2.305492 0.704739 9 6 0 -2.188394 0.559493 -1.107366 10 6 0 -2.361615 2.093490 -1.229048 11 1 0 -3.288080 3.726981 -0.098977 12 1 0 -2.748873 -1.042167 0.280106 13 6 0 -2.528900 2.166807 1.232411 14 1 0 -2.226452 2.909687 1.975957 15 6 0 -2.379181 0.835378 1.338406 16 1 0 -1.932547 0.303415 2.183282 17 1 0 -2.868017 2.371606 -2.190068 18 1 0 -2.604385 0.029757 -2.003833 19 8 0 -0.018282 1.579840 -1.186899 20 6 0 -0.946305 2.622931 -1.254401 21 8 0 -0.477471 3.745375 -1.344529 22 6 0 -0.690866 0.359549 -1.075602 23 8 0 0.016308 -0.631308 -0.998679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536955 0.000000 3 C 2.509887 2.579416 0.000000 4 C 1.526241 2.509724 1.537008 0.000000 5 H 1.119374 2.182545 3.273040 2.184917 0.000000 6 H 1.119285 2.175136 3.266738 2.183226 1.807050 7 H 2.184866 3.273369 2.182556 1.119314 2.306856 8 H 2.183178 3.266089 2.175292 1.119386 2.928695 9 C 2.462936 1.535839 2.520479 2.903502 2.693094 10 C 2.903501 2.520536 1.535735 2.463273 3.290199 11 H 3.494773 3.697167 1.118238 2.205674 4.192848 12 H 2.205631 1.118231 3.697154 3.494637 2.544885 13 C 2.838201 2.392702 1.502813 2.450026 3.855082 14 H 3.849797 3.445144 2.254484 3.286803 4.897441 15 C 2.449772 1.502657 2.392677 2.837460 3.429142 16 H 3.286760 2.254424 3.445120 3.849146 4.232547 17 H 3.306377 3.296916 2.184284 2.706580 3.384321 18 H 2.705253 2.183969 3.296449 3.305733 2.448534 19 O 4.672865 3.523203 3.523345 4.673054 5.068432 20 C 4.276153 3.518066 2.546336 3.847041 4.725320 21 O 5.309473 4.658640 3.210635 4.631347 5.796610 22 C 3.846765 2.546466 3.518267 4.276215 4.129932 23 O 4.630854 3.210652 4.658894 5.309385 4.837824 6 7 8 9 10 6 H 0.000000 7 H 2.928244 0.000000 8 H 2.302033 1.807073 0.000000 9 C 3.444956 3.290862 3.928491 0.000000 10 C 3.928663 2.694056 3.445309 1.548535 0.000000 11 H 4.174535 2.544540 2.518282 3.501305 2.191732 12 H 2.517786 4.193301 4.173778 2.191924 3.501408 13 C 3.249479 3.429350 2.731295 2.859014 2.468226 14 H 4.113134 4.232425 3.294492 3.877078 3.310060 15 C 2.731319 3.854692 3.247900 2.468666 2.859191 16 H 3.294745 4.897091 4.111486 3.310498 3.877172 17 H 4.391545 2.450726 3.721083 2.217631 1.121317 18 H 3.719482 3.384450 4.390820 1.121304 2.217707 19 O 5.568511 5.069334 5.568522 2.399337 2.399338 20 C 5.228407 4.131036 4.698589 2.412919 1.511308 21 O 6.228462 4.839206 5.350111 3.623996 2.508397 22 C 4.698444 4.725924 5.228293 1.511151 2.412779 23 O 5.349700 5.796997 6.228165 2.508093 3.623826 11 12 13 14 15 11 H 0.000000 12 H 4.814481 0.000000 13 C 2.187028 3.354518 0.000000 14 H 2.469894 4.331973 1.093711 0.000000 15 C 3.354628 2.186744 1.344006 2.175443 0.000000 16 H 4.332087 2.469627 2.175321 2.630972 1.093747 17 H 2.527084 4.215424 3.445332 4.249341 3.879315 18 H 4.214900 2.527107 3.878912 4.927023 3.445330 19 O 4.060217 4.059944 3.535646 4.080216 3.536273 20 C 2.835108 4.363130 2.982766 3.486576 3.459931 21 O 3.074289 5.542496 3.652514 3.844858 4.391209 22 C 4.363360 2.835162 3.459982 4.263008 2.984000 23 O 5.542845 3.074138 4.391503 5.139755 3.653971 16 17 18 19 20 16 H 0.000000 17 H 4.927343 0.000000 18 H 4.249492 2.363989 0.000000 19 O 4.080660 3.123176 3.123791 0.000000 20 C 4.262686 2.152118 3.167875 1.397792 0.000000 21 O 5.139045 2.883901 4.331774 2.219289 1.219758 22 C 3.487871 3.167080 2.152192 1.397807 2.284757 23 O 3.846638 4.330847 2.883639 2.219414 3.403247 21 22 23 21 O 0.000000 22 C 3.403186 0.000000 23 O 4.418007 1.219758 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 2.354021 0.763445 -0.577463 2 6 0 1.073855 1.289596 0.090794 3 6 0 1.073873 -1.289819 0.089516 4 6 0 2.354265 -0.762796 -0.577747 5 1 0 2.416376 1.153972 -1.624650 6 1 0 3.241912 1.151450 -0.017194 7 1 0 2.417487 -1.152884 -1.624981 8 1 0 3.242089 -1.150583 -0.017019 9 6 0 -0.102749 0.774506 -0.751280 10 6 0 -0.102825 -0.774029 -0.751808 11 1 0 1.064622 -2.407378 0.127356 12 1 0 1.064544 2.407102 0.129961 13 6 0 0.993161 -0.672759 1.457423 14 1 0 0.946571 -1.316703 2.340242 15 6 0 0.993951 0.671247 1.457995 16 1 0 0.947294 1.314269 2.341528 17 1 0 -0.027252 -1.181345 -1.793793 18 1 0 -0.026205 1.182643 -1.792859 19 8 0 -2.204824 0.000051 0.107973 20 6 0 -1.453572 -1.142300 -0.182675 21 8 0 -2.001999 -2.208893 0.039620 22 6 0 -1.453610 1.142457 -0.182633 23 8 0 -2.001884 2.209114 0.039741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075530 0.8808730 0.6589218 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59085 -1.48414 -1.45155 -1.37198 -1.21484 Alpha occ. eigenvalues -- -1.21119 -1.18015 -0.97677 -0.89919 -0.86086 Alpha occ. eigenvalues -- -0.84860 -0.79906 -0.69273 -0.68467 -0.66532 Alpha occ. eigenvalues -- -0.64927 -0.62799 -0.60256 -0.58589 -0.56477 Alpha occ. eigenvalues -- -0.55562 -0.54856 -0.53322 -0.51256 -0.51241 Alpha occ. eigenvalues -- -0.51030 -0.48047 -0.46134 -0.45792 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42466 -0.42096 -0.38707 Alpha virt. eigenvalues -- 0.01078 0.01955 0.03646 0.05674 0.07829 Alpha virt. eigenvalues -- 0.09020 0.09332 0.09996 0.11505 0.11968 Alpha virt. eigenvalues -- 0.12368 0.12456 0.12555 0.12975 0.13512 Alpha virt. eigenvalues -- 0.13807 0.14447 0.14622 0.15556 0.15688 Alpha virt. eigenvalues -- 0.16054 0.16386 0.16517 0.18178 0.18997 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22607 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.59085 -1.48414 -1.45155 -1.37198 -1.21484 1 1 C 1S 0.18437 -0.23706 0.01307 -0.03879 -0.21794 2 1PX -0.05694 0.05278 -0.00703 0.00446 -0.01949 3 1PY -0.02757 0.03694 0.00677 0.00520 0.04367 4 1PZ 0.02475 -0.03104 0.00207 -0.00522 -0.03365 5 2 C 1S 0.26524 -0.25150 0.05175 -0.03403 -0.03454 6 1PX -0.02511 -0.02876 -0.01907 -0.00886 -0.12937 7 1PY -0.07163 0.06736 0.00273 0.00064 0.01510 8 1PZ -0.00896 -0.00654 -0.00533 -0.00488 -0.08774 9 3 C 1S 0.26521 -0.25144 -0.05180 -0.03401 -0.03047 10 1PX -0.02513 -0.02874 0.01907 -0.00885 -0.12945 11 1PY 0.07164 -0.06735 0.00271 -0.00063 -0.01508 12 1PZ -0.00888 -0.00660 0.00530 -0.00488 -0.08786 13 4 C 1S 0.18435 -0.23703 -0.01310 -0.03879 -0.21614 14 1PX -0.05694 0.05279 0.00704 0.00446 -0.02012 15 1PY 0.02755 -0.03692 0.00676 -0.00520 -0.04455 16 1PZ 0.02475 -0.03103 -0.00207 -0.00522 -0.03334 17 5 H 1S 0.05670 -0.07100 0.00546 -0.01160 -0.05890 18 6 H 1S 0.05293 -0.07338 0.00413 -0.01358 -0.09146 19 7 H 1S 0.05668 -0.07099 -0.00547 -0.01160 -0.05824 20 8 H 1S 0.05292 -0.07338 -0.00414 -0.01358 -0.09079 21 9 C 1S 0.32691 -0.08228 0.08464 0.03873 0.42924 22 1PX -0.00843 -0.10952 -0.03403 -0.02379 -0.06110 23 1PY -0.04985 0.01341 0.04717 -0.04358 -0.07968 24 1PZ 0.05688 -0.01706 0.02014 -0.00010 -0.01541 25 10 C 1S 0.32689 -0.08228 -0.08460 0.03875 0.43140 26 1PX -0.00841 -0.10950 0.03398 -0.02380 -0.06054 27 1PY 0.04983 -0.01339 0.04717 0.04356 0.07867 28 1PZ 0.05693 -0.01706 -0.02014 -0.00008 -0.01488 29 11 H 1S 0.07155 -0.06509 -0.02258 -0.01440 -0.00593 30 12 H 1S 0.07156 -0.06511 0.02256 -0.01441 -0.00749 31 13 C 1S 0.20750 -0.22946 -0.01682 -0.03451 -0.23747 32 1PX -0.00457 -0.01408 0.00321 -0.00443 -0.03702 33 1PY 0.03809 -0.04526 0.01083 -0.00480 -0.06499 34 1PZ -0.07195 0.06476 0.00913 0.00647 -0.00449 35 14 H 1S 0.04891 -0.05604 -0.00649 -0.01018 -0.07637 36 15 C 1S 0.20751 -0.22951 0.01673 -0.03452 -0.23912 37 1PX -0.00464 -0.01399 -0.00321 -0.00441 -0.03694 38 1PY -0.03802 0.04518 0.01085 0.00480 0.06400 39 1PZ -0.07199 0.06483 -0.00910 0.00648 -0.00366 40 16 H 1S 0.04891 -0.05606 0.00646 -0.01018 -0.07699 41 17 H 1S 0.09440 -0.02561 -0.03102 0.00452 0.15060 42 18 H 1S 0.09442 -0.02565 0.03104 0.00450 0.14977 43 19 O 1S 0.36205 0.46901 -0.00004 0.50883 -0.36668 44 1PX 0.11202 0.09125 -0.00001 0.10369 0.03038 45 1PY 0.00000 -0.00001 0.12701 0.00002 0.00000 46 1PZ -0.04158 -0.03939 0.00001 -0.04197 -0.01767 47 20 C 1S 0.30539 0.25883 -0.33804 -0.05931 0.09439 48 1PX 0.00636 -0.11474 0.08509 0.02845 0.18119 49 1PY 0.06152 0.01723 0.17183 0.29599 0.00856 50 1PZ 0.00480 0.03356 -0.03437 -0.01490 -0.08478 51 21 O 1S 0.15619 0.25823 -0.53907 -0.49867 -0.08817 52 1PX 0.03487 0.02956 -0.08299 -0.07139 0.02967 53 1PY 0.06956 0.09485 -0.15706 -0.09420 -0.01842 54 1PZ -0.01262 -0.01490 0.03388 0.02849 -0.01526 55 22 C 1S 0.30541 0.25881 0.33808 -0.05926 0.09391 56 1PX 0.00638 -0.11470 -0.08506 0.02841 0.18040 57 1PY -0.06151 -0.01724 0.17188 -0.29598 -0.00829 58 1PZ 0.00480 0.03355 0.03439 -0.01491 -0.08456 59 23 O 1S 0.15621 0.25817 0.53914 -0.49858 -0.08716 60 1PX 0.03487 0.02954 0.08298 -0.07136 0.02956 61 1PY -0.06957 -0.09483 -0.15709 0.09419 0.01829 62 1PZ -0.01262 -0.01490 -0.03390 0.02849 -0.01525 6 7 8 9 10 O O O O O Eigenvalues -- -1.21119 -1.18015 -0.97677 -0.89919 -0.86086 1 1 C 1S -0.21222 -0.41712 -0.19145 -0.19348 0.26100 2 1PX 0.07591 -0.01576 0.01553 -0.16354 0.02436 3 1PY -0.10472 0.08259 -0.09073 0.12175 0.11988 4 1PZ -0.03536 0.03956 -0.02805 0.05688 0.00369 5 2 C 1S -0.46000 0.00179 -0.12459 0.35528 -0.02390 6 1PX 0.00945 -0.09818 -0.14317 -0.04951 0.17119 7 1PY -0.00859 -0.01490 -0.00569 0.05720 -0.00383 8 1PZ 0.01640 0.15431 -0.04862 -0.03806 -0.00948 9 3 C 1S 0.46034 0.00099 0.12442 0.35536 0.02366 10 1PX -0.00852 -0.09819 0.14323 -0.04953 -0.17120 11 1PY -0.00840 0.01476 -0.00568 -0.05718 -0.00384 12 1PZ -0.01538 0.15429 0.04865 -0.03815 0.00948 13 4 C 1S 0.21348 -0.41745 0.19157 -0.19350 -0.26086 14 1PX -0.07574 -0.01562 -0.01547 -0.16354 -0.02424 15 1PY -0.10450 -0.08245 -0.09072 -0.12182 0.11997 16 1PZ 0.03560 0.03948 0.02795 0.05676 -0.00367 17 5 H 1S -0.08187 -0.16408 -0.07534 -0.09034 0.12626 18 6 H 1S -0.07819 -0.14068 -0.09199 -0.11158 0.13994 19 7 H 1S 0.08214 -0.16422 0.07542 -0.09037 -0.12622 20 8 H 1S 0.07875 -0.14078 0.09202 -0.11159 -0.13981 21 9 C 1S -0.25375 -0.00941 0.28070 -0.02561 -0.19853 22 1PX -0.05997 -0.03235 -0.12551 0.23011 -0.02724 23 1PY -0.11830 -0.00090 0.11759 0.07160 -0.09902 24 1PZ -0.05363 0.04934 0.01415 0.05573 0.00051 25 10 C 1S 0.25001 -0.00978 -0.28072 -0.02561 0.19852 26 1PX 0.06048 -0.03243 0.12540 0.23021 0.02710 27 1PY -0.11904 0.00104 0.11763 -0.07167 -0.09899 28 1PZ 0.05378 0.04926 -0.01413 0.05562 -0.00063 29 11 H 1S 0.17597 -0.00345 0.05160 0.16957 0.01268 30 12 H 1S -0.17590 -0.00312 -0.05169 0.16953 -0.01278 31 13 C 1S 0.17886 0.43762 0.09496 -0.16951 0.03347 32 1PX 0.00355 -0.02783 0.02395 -0.00435 -0.02352 33 1PY -0.11017 0.12517 -0.05831 -0.14866 -0.02057 34 1PZ -0.08260 0.02382 -0.02295 -0.16260 -0.00481 35 14 H 1S 0.06828 0.14664 0.04557 -0.09170 0.01873 36 15 C 1S -0.17604 0.43791 -0.09480 -0.16948 -0.03333 37 1PX -0.00324 -0.02803 -0.02390 -0.00428 0.02352 38 1PY -0.11104 -0.12498 -0.05849 0.14883 -0.02063 39 1PZ 0.08256 0.02360 0.02302 -0.16247 0.00489 40 16 H 1S -0.06736 0.14676 -0.04550 -0.09170 -0.01864 41 17 H 1S 0.09378 -0.02954 -0.11710 -0.01621 0.09735 42 18 H 1S -0.09517 -0.02943 0.11705 -0.01615 -0.09734 43 19 O 1S 0.00154 -0.04674 -0.00003 0.21200 -0.00005 44 1PX -0.00014 0.00787 0.00001 -0.12538 0.00001 45 1PY 0.00044 0.00000 0.25347 0.00024 0.47551 46 1PZ 0.00008 0.00425 0.00002 0.07494 -0.00003 47 20 C 1S 0.05789 0.01142 -0.34218 -0.17611 -0.19105 48 1PX 0.09839 0.02590 -0.08996 -0.07552 0.23154 49 1PY 0.03396 0.00209 -0.10741 -0.04408 -0.14517 50 1PZ -0.02549 0.00585 0.04958 0.07216 -0.08606 51 21 O 1S -0.13048 -0.01488 0.27821 0.07988 0.16603 52 1PX 0.01431 0.00532 -0.05627 -0.03530 0.05185 53 1PY -0.01507 -0.00185 -0.09109 -0.03917 -0.16483 54 1PZ -0.00114 0.00279 0.02782 0.03239 -0.01751 55 22 C 1S -0.05869 0.01150 0.34225 -0.17580 0.19114 56 1PX -0.09992 0.02602 0.09003 -0.07566 -0.23155 57 1PY 0.03405 -0.00214 -0.10741 0.04392 -0.14521 58 1PZ 0.02621 0.00581 -0.04954 0.07222 0.08597 59 23 O 1S 0.13125 -0.01504 -0.27828 0.07964 -0.16602 60 1PX -0.01457 0.00534 0.05630 -0.03530 -0.05188 61 1PY -0.01522 0.00186 -0.09110 0.03900 -0.16482 62 1PZ 0.00127 0.00279 -0.02782 0.03240 0.01747 11 12 13 14 15 O O O O O Eigenvalues -- -0.84860 -0.79906 -0.69273 -0.68467 -0.66532 1 1 C 1S 0.25945 0.00367 0.00721 -0.16336 -0.00062 2 1PX 0.00962 0.01736 -0.02340 -0.12920 0.08129 3 1PY 0.11840 0.06170 -0.12635 -0.06566 0.11234 4 1PZ -0.05257 0.06818 0.07865 0.01618 0.07662 5 2 C 1S -0.08079 0.15688 -0.02462 0.20442 0.05721 6 1PX 0.06095 0.03287 -0.02941 -0.08920 0.09148 7 1PY -0.00193 0.12203 -0.23353 0.04902 0.17697 8 1PZ -0.26040 0.09307 0.06719 -0.12945 0.09670 9 3 C 1S 0.08074 0.15689 -0.02557 -0.20437 0.05706 10 1PX -0.06108 0.03281 -0.02906 0.08915 0.09150 11 1PY -0.00216 -0.12210 0.23370 0.04788 -0.17698 12 1PZ 0.26024 0.09311 0.06805 0.12912 0.09666 13 4 C 1S -0.25947 0.00357 0.00791 0.16334 -0.00054 14 1PX -0.00974 0.01733 -0.02289 0.12934 0.08136 15 1PY 0.11832 -0.06168 0.12603 -0.06616 -0.11238 16 1PZ 0.05253 0.06812 0.07865 -0.01662 0.07651 17 5 H 1S 0.15910 -0.02702 -0.08355 -0.10324 -0.01748 18 6 H 1S 0.11606 0.04212 -0.01571 -0.15023 0.09686 19 7 H 1S -0.15906 -0.02702 -0.08311 0.10372 -0.01734 20 8 H 1S -0.11608 0.04204 -0.01502 0.15025 0.09690 21 9 C 1S 0.14769 -0.19304 -0.02531 0.02672 -0.01753 22 1PX 0.01231 -0.16640 -0.00001 0.21024 -0.16689 23 1PY 0.06865 0.18127 -0.19827 0.01442 -0.02310 24 1PZ -0.06901 0.18644 0.24665 0.01769 -0.05125 25 10 C 1S -0.14770 -0.19312 -0.02543 -0.02655 -0.01749 26 1PX -0.01205 -0.16633 -0.00084 -0.21012 -0.16696 27 1PY 0.06854 -0.18135 0.19817 0.01355 0.02314 28 1PZ 0.06904 0.18639 0.24671 -0.01860 -0.05135 29 11 H 1S 0.03907 0.13779 -0.16188 -0.11607 0.14390 30 12 H 1S -0.03914 0.13780 -0.16132 0.11674 0.14402 31 13 C 1S 0.35025 -0.06293 -0.06123 0.18881 0.00541 32 1PX -0.00755 0.00734 -0.01732 0.00912 0.04566 33 1PY -0.21183 -0.12823 0.07091 -0.10942 -0.15016 34 1PZ -0.01373 -0.08953 -0.22215 0.09359 0.04135 35 14 H 1S 0.21049 -0.02415 -0.16561 0.17883 0.07990 36 15 C 1S -0.35014 -0.06314 -0.06216 -0.18856 0.00514 37 1PX 0.00751 0.00744 -0.01738 -0.00925 0.04574 38 1PY -0.21192 0.12818 -0.07123 -0.10900 0.14993 39 1PZ 0.01363 -0.08944 -0.22263 -0.09260 0.04134 40 16 H 1S -0.21041 -0.02431 -0.16646 -0.17802 0.07962 41 17 H 1S -0.11214 -0.15125 -0.21282 -0.01204 0.00761 42 18 H 1S 0.11220 -0.15123 -0.21276 0.01303 0.00743 43 19 O 1S 0.00013 -0.22760 -0.11938 0.00030 -0.07995 44 1PX -0.00008 0.20633 0.26834 -0.00067 0.19504 45 1PY -0.17740 -0.00002 0.00063 0.28149 -0.00003 46 1PZ 0.00006 -0.04324 0.09272 -0.00014 -0.23859 47 20 C 1S 0.04781 0.30232 -0.01355 0.12310 -0.07613 48 1PX -0.09476 0.07991 0.07360 0.18990 0.07112 49 1PY 0.05442 -0.00927 0.15930 -0.16751 0.24369 50 1PZ 0.06620 0.01366 0.14299 -0.10954 -0.15347 51 21 O 1S -0.04937 -0.21654 0.12102 -0.10368 0.23249 52 1PX -0.02382 0.12838 -0.06982 0.21751 -0.18336 53 1PY 0.05883 0.16036 -0.10877 0.03970 -0.30947 54 1PZ 0.02454 -0.02687 0.14348 -0.11195 -0.01526 55 22 C 1S -0.04801 0.30230 -0.01411 -0.12303 -0.07608 56 1PX 0.09473 0.07993 0.07270 -0.19022 0.07121 57 1PY 0.05450 0.00927 -0.16005 -0.16671 -0.24361 58 1PZ -0.06608 0.01368 0.14344 0.10898 -0.15345 59 23 O 1S 0.04943 -0.21654 0.12148 0.10310 0.23245 60 1PX 0.02381 0.12836 -0.07077 -0.21711 -0.18320 61 1PY 0.05888 -0.16036 0.10892 0.03919 0.30948 62 1PZ -0.02448 -0.02688 0.14395 0.11134 -0.01522 16 17 18 19 20 O O O O O Eigenvalues -- -0.64927 -0.62799 -0.60256 -0.58589 -0.56477 1 1 C 1S 0.02585 -0.07249 -0.00920 -0.01508 0.03719 2 1PX 0.11077 -0.07087 -0.23248 0.01586 0.06480 3 1PY 0.03756 -0.02119 0.06057 0.08811 0.01314 4 1PZ -0.19722 0.04822 -0.19447 0.26988 0.00724 5 2 C 1S -0.02553 0.15037 0.03569 -0.00902 0.00014 6 1PX -0.16104 0.01678 0.04953 0.20177 -0.05380 7 1PY 0.15076 0.08946 0.00945 0.03213 -0.02557 8 1PZ -0.06888 -0.01078 -0.16945 0.03714 0.05113 9 3 C 1S -0.02545 -0.15043 0.03560 -0.00901 -0.00009 10 1PX -0.16100 -0.01699 0.04974 0.20168 0.05400 11 1PY -0.15068 0.08951 -0.00929 -0.03215 -0.02546 12 1PZ -0.06922 0.01095 -0.16943 0.03713 -0.05155 13 4 C 1S 0.02581 0.07253 -0.00917 -0.01507 -0.03716 14 1PX 0.11073 0.07115 -0.23236 0.01581 -0.06528 15 1PY -0.03742 -0.02096 -0.06059 -0.08822 0.01313 16 1PZ -0.19726 -0.04804 -0.19451 0.26981 -0.00734 17 5 H 1S 0.15232 -0.07867 0.13362 -0.16737 0.01391 18 6 H 1S 0.01607 -0.06277 -0.19269 0.12660 0.06318 19 7 H 1S 0.15236 0.07855 0.13354 -0.16735 -0.01390 20 8 H 1S 0.01591 0.06293 -0.19265 0.12664 -0.06348 21 9 C 1S 0.02939 -0.16635 -0.06152 0.04844 -0.02233 22 1PX 0.03422 0.04626 0.12693 -0.00409 -0.11295 23 1PY 0.07972 -0.03939 -0.04317 -0.16248 -0.02815 24 1PZ 0.13192 0.12452 -0.02827 -0.23018 0.25261 25 10 C 1S 0.02941 0.16647 -0.06139 0.04848 0.02219 26 1PX 0.03437 -0.04630 0.12666 -0.00397 0.11273 27 1PY -0.07983 -0.03939 0.04316 0.16261 -0.02848 28 1PZ 0.13184 -0.12451 -0.02838 -0.23027 -0.25269 29 11 H 1S 0.08999 -0.13343 0.01720 0.01956 0.01657 30 12 H 1S 0.08998 0.13336 0.01722 0.01956 -0.01659 31 13 C 1S 0.02117 0.14695 0.01081 -0.00584 0.04137 32 1PX -0.11454 -0.00569 -0.01721 0.13228 0.01562 33 1PY -0.07046 -0.08092 0.05119 -0.08804 -0.02802 34 1PZ 0.19467 0.10507 0.13942 0.05446 0.06707 35 14 H 1S 0.14334 0.16447 0.06220 0.06218 0.07430 36 15 C 1S 0.02129 -0.14696 0.01075 -0.00586 -0.04136 37 1PX -0.11447 0.00553 -0.01727 0.13239 -0.01548 38 1PY 0.07049 -0.08076 -0.05133 0.08784 -0.02870 39 1PZ 0.19488 -0.10524 0.13931 0.05439 -0.06710 40 16 H 1S 0.14355 -0.16450 0.06215 0.06202 -0.07463 41 17 H 1S -0.04262 0.16904 -0.01003 0.13291 0.20524 42 18 H 1S -0.04258 -0.16897 -0.01008 0.13268 -0.20517 43 19 O 1S 0.04875 0.00014 -0.24277 -0.07046 0.00002 44 1PX 0.12286 -0.00023 0.38401 0.17734 0.00006 45 1PY 0.00000 -0.22304 -0.00011 0.00007 0.06303 46 1PZ 0.39538 0.00025 -0.19981 0.32770 0.00003 47 20 C 1S -0.04127 -0.06281 0.06502 0.00395 -0.07656 48 1PX 0.17897 -0.00830 -0.20145 -0.07169 -0.27427 49 1PY 0.02581 0.27278 0.15334 -0.00061 -0.14736 50 1PZ 0.25224 -0.07517 0.04875 0.22361 -0.21703 51 21 O 1S 0.05932 0.19500 -0.00769 -0.04464 -0.08958 52 1PX 0.08304 -0.27282 -0.21373 -0.02841 -0.13516 53 1PY -0.11281 -0.25127 0.15799 0.17099 0.22741 54 1PZ 0.21996 0.03886 0.05563 0.20203 -0.34739 55 22 C 1S -0.04130 0.06271 0.06502 0.00402 0.07656 56 1PX 0.17900 0.00838 -0.20163 -0.07154 0.27446 57 1PY -0.02586 0.27307 -0.15296 0.00035 -0.14743 58 1PZ 0.25228 0.07537 0.04889 0.22346 0.21701 59 23 O 1S 0.05934 -0.19513 -0.00794 -0.04448 0.08964 60 1PX 0.08306 0.27301 -0.21351 -0.02858 0.13538 61 1PY 0.11282 -0.25144 -0.15840 -0.17068 0.22762 62 1PZ 0.22001 -0.03880 0.05561 0.20197 0.34739 21 22 23 24 25 O O O O O Eigenvalues -- -0.55562 -0.54856 -0.53322 -0.51256 -0.51241 1 1 C 1S 0.00590 0.03223 -0.04354 -0.04670 -0.00245 2 1PX -0.24641 -0.01050 0.26364 0.11415 -0.02422 3 1PY 0.06642 -0.00306 0.22707 0.04575 -0.28431 4 1PZ 0.04543 -0.11629 -0.07161 -0.09535 -0.20170 5 2 C 1S 0.00260 -0.07293 -0.00615 -0.05944 -0.01009 6 1PX 0.19961 -0.12269 -0.11808 -0.01353 -0.04466 7 1PY -0.01723 -0.14963 0.09180 0.46550 0.01666 8 1PZ -0.15890 -0.12158 0.04929 -0.06589 0.27772 9 3 C 1S 0.00302 0.07286 -0.00621 0.06028 0.00032 10 1PX 0.20040 0.12135 -0.11806 0.02127 -0.04178 11 1PY 0.01641 -0.14996 -0.09150 0.46150 0.06319 12 1PZ -0.15788 0.12259 0.04913 0.01777 0.28488 13 4 C 1S 0.00574 -0.03233 -0.04348 0.04645 0.00563 14 1PX -0.24613 0.01254 0.26362 -0.10863 -0.04347 15 1PY -0.06656 -0.00305 -0.22693 -0.00412 0.28794 16 1PZ 0.04615 0.11637 -0.07168 0.12846 -0.18207 17 5 H 1S -0.02055 0.10468 0.11463 0.06925 0.08307 18 6 H 1S -0.11453 -0.03470 0.17687 0.02473 -0.18467 19 7 H 1S -0.02130 -0.10470 0.11476 -0.08237 0.06978 20 8 H 1S -0.11409 0.03599 0.17674 0.00726 -0.18606 21 9 C 1S -0.06937 0.08679 0.00836 -0.04030 -0.05147 22 1PX -0.10212 0.22477 0.03988 -0.06284 -0.08273 23 1PY 0.24157 0.04000 0.10868 0.01497 0.14676 24 1PZ -0.10830 -0.04895 -0.08698 -0.10154 -0.25334 25 10 C 1S -0.06984 -0.08624 0.00847 0.04851 -0.04386 26 1PX -0.10393 -0.22408 0.04001 0.07604 -0.07084 27 1PY -0.24121 0.04144 -0.10865 0.04014 -0.14180 28 1PZ -0.10788 0.04972 -0.08713 0.14346 -0.23200 29 11 H 1S -0.01503 0.15590 0.06805 -0.34941 -0.04311 30 12 H 1S -0.01605 -0.15574 0.06836 0.35156 0.01751 31 13 C 1S -0.00146 -0.08411 0.02217 0.03596 0.04658 32 1PX 0.11560 0.03178 -0.06198 0.01671 0.00286 33 1PY 0.29688 0.03758 0.31076 0.03848 -0.20321 34 1PZ 0.00571 -0.10773 -0.22022 -0.19731 -0.25467 35 14 H 1S -0.13261 -0.13304 -0.26399 -0.13029 -0.03794 36 15 C 1S -0.00079 0.08408 0.02203 -0.04344 0.03972 37 1PX 0.11523 -0.03231 -0.06229 -0.01672 0.00005 38 1PY -0.29668 0.03913 -0.31054 0.00291 0.20699 39 1PZ 0.00616 0.10759 -0.22044 0.23815 -0.21689 40 16 H 1S -0.13167 0.13368 -0.26402 0.13493 -0.01508 41 17 H 1S 0.10186 -0.10855 0.11075 -0.09432 0.20143 42 18 H 1S 0.10269 0.10808 0.11065 0.05824 0.21482 43 19 O 1S 0.04078 -0.00013 -0.05148 0.00182 -0.02075 44 1PX 0.13816 -0.00043 0.08749 -0.01164 0.13415 45 1PY -0.00022 -0.06081 0.00005 0.02210 0.00193 46 1PZ 0.16259 -0.00043 0.00077 -0.01102 0.12789 47 20 C 1S 0.03227 0.08297 -0.01260 0.01104 -0.00078 48 1PX 0.18588 0.06998 -0.08028 -0.01532 -0.00457 49 1PY 0.02712 0.12616 0.03819 -0.01059 0.02710 50 1PZ 0.00604 -0.28964 0.03941 -0.07495 0.02795 51 21 O 1S 0.04459 0.07249 -0.00072 -0.00333 0.00787 52 1PX 0.17708 -0.07823 -0.13978 -0.04029 -0.03067 53 1PY -0.21436 -0.22876 0.08497 0.01336 -0.00625 54 1PZ 0.01536 -0.31791 0.06469 -0.13169 0.04283 55 22 C 1S 0.03157 -0.08322 -0.01253 -0.01074 -0.00268 56 1PX 0.18490 -0.07118 -0.08027 0.01593 -0.00183 57 1PY -0.02602 0.12629 -0.03831 -0.00574 -0.02851 58 1PZ 0.00757 0.28972 0.03907 0.06900 0.04057 59 23 O 1S 0.04393 -0.07275 -0.00065 0.00192 0.00832 60 1PX 0.17740 0.07691 -0.13992 0.04512 -0.02320 61 1PY 0.21243 -0.23025 -0.08472 0.01213 0.00843 62 1PZ 0.01673 0.31795 0.06426 0.12229 0.06510 26 27 28 29 30 O O O O O Eigenvalues -- -0.51030 -0.48047 -0.46134 -0.45792 -0.44362 1 1 C 1S -0.02056 -0.01927 0.00437 -0.00025 0.02915 2 1PX -0.09479 -0.00456 0.36918 0.00995 -0.05116 3 1PY 0.30673 -0.00325 -0.00418 0.01340 -0.29996 4 1PZ -0.22457 0.32233 0.04538 0.00665 -0.01258 5 2 C 1S -0.00176 0.00147 -0.02573 0.00787 0.01149 6 1PX 0.18676 0.25705 -0.26814 -0.01967 0.03514 7 1PY 0.01080 -0.00597 0.05279 -0.01045 0.27911 8 1PZ 0.14168 0.10509 0.18233 -0.01943 -0.00687 9 3 C 1S -0.00181 -0.00153 0.02580 0.00786 0.01148 10 1PX 0.18707 -0.25681 0.26816 -0.01961 0.03476 11 1PY -0.01129 -0.00575 0.05276 0.01046 -0.27908 12 1PZ 0.14162 -0.10531 -0.18228 -0.01939 -0.00661 13 4 C 1S -0.02065 0.01919 -0.00431 -0.00026 0.02910 14 1PX -0.09480 0.00465 -0.36918 0.00997 -0.05089 15 1PY -0.30669 -0.00351 -0.00363 -0.01339 0.29999 16 1PZ -0.22476 -0.32233 -0.04531 0.00672 -0.01292 17 5 H 1S 0.25112 -0.27380 -0.01852 -0.00284 -0.07908 18 6 H 1S -0.07944 0.12616 0.28911 0.01450 -0.12535 19 7 H 1S 0.25109 0.27390 0.01805 -0.00289 -0.07870 20 8 H 1S -0.07970 -0.12617 -0.28916 0.01454 -0.12530 21 9 C 1S -0.00606 0.03362 0.06144 0.00185 0.02929 22 1PX -0.15500 -0.09469 0.02619 0.01174 -0.18776 23 1PY -0.34940 0.00741 0.03754 -0.00219 -0.14200 24 1PZ -0.01740 -0.27942 0.07123 0.03779 0.04705 25 10 C 1S -0.00608 -0.03360 -0.06143 0.00185 0.02925 26 1PX -0.15519 0.09491 -0.02627 0.01175 -0.18776 27 1PY 0.34942 0.00721 0.03760 0.00215 0.14199 28 1PZ -0.01736 0.27927 -0.07131 0.03773 0.04730 29 11 H 1S 0.01270 0.00063 -0.03660 -0.00797 0.26988 30 12 H 1S 0.01244 -0.00079 0.03687 -0.00798 0.26988 31 13 C 1S 0.02324 0.01312 0.01853 -0.00310 -0.01499 32 1PX 0.06993 -0.06903 0.03948 -0.02149 0.03271 33 1PY -0.04442 -0.00941 -0.00857 -0.00512 0.22192 34 1PZ -0.12370 0.08127 0.14577 0.01521 0.04430 35 14 H 1S -0.04626 0.07253 0.12373 0.01186 -0.10248 36 15 C 1S 0.02327 -0.01304 -0.01859 -0.00312 -0.01504 37 1PX 0.06988 0.06912 -0.03985 -0.02151 0.03260 38 1PY 0.04446 -0.00951 -0.00866 0.00512 -0.22200 39 1PZ -0.12395 -0.08133 -0.14567 0.01523 0.04459 40 16 H 1S -0.04648 -0.07261 -0.12381 0.01187 -0.10213 41 17 H 1S -0.09665 -0.23662 0.01023 -0.03109 -0.09188 42 18 H 1S -0.09686 0.23664 -0.01016 -0.03113 -0.09188 43 19 O 1S 0.05171 -0.00001 0.00001 0.00080 0.02219 44 1PX -0.15758 0.00015 -0.00001 0.23715 -0.26397 45 1PY -0.00006 -0.01972 -0.13622 0.00000 -0.00001 46 1PZ 0.11813 0.00005 0.00002 0.63446 0.12494 47 20 C 1S -0.01031 0.01204 0.03919 0.00047 -0.00411 48 1PX 0.03587 -0.02146 0.05282 -0.04711 0.02950 49 1PY -0.06600 0.01055 0.03820 0.00025 -0.01295 50 1PZ -0.00204 -0.09894 0.00693 -0.12132 -0.01434 51 21 O 1S -0.01644 0.00456 0.01317 0.00017 0.00283 52 1PX 0.11417 -0.05307 0.25478 -0.18818 -0.20461 53 1PY -0.00308 -0.03693 -0.19311 -0.00138 0.10187 54 1PZ -0.02920 -0.22737 -0.02537 -0.46185 0.07742 55 22 C 1S -0.01036 -0.01201 -0.03920 0.00049 -0.00411 56 1PX 0.03578 0.02147 -0.05282 -0.04709 0.02951 57 1PY 0.06609 0.01050 0.03821 -0.00025 0.01295 58 1PZ -0.00202 0.09892 -0.00694 -0.12134 -0.01433 59 23 O 1S -0.01648 -0.00456 -0.01317 0.00017 0.00283 60 1PX 0.11408 0.05314 -0.25484 -0.18817 -0.20462 61 1PY 0.00288 -0.03688 -0.19306 0.00148 -0.10184 62 1PZ -0.02922 0.22726 0.02533 -0.46186 0.07746 31 32 33 34 35 O O O O V Eigenvalues -- -0.42681 -0.42466 -0.42096 -0.38707 0.01078 1 1 C 1S -0.01233 -0.01012 0.01420 -0.05342 0.00347 2 1PX 0.07735 -0.07025 -0.17020 0.11548 -0.01034 3 1PY -0.16096 -0.00812 0.01554 -0.05323 0.01083 4 1PZ -0.00762 -0.29400 0.02618 -0.09525 0.01147 5 2 C 1S 0.01105 0.00827 0.00252 -0.00465 -0.04931 6 1PX -0.04806 0.05124 0.15581 -0.10408 0.07654 7 1PY 0.16216 -0.00137 0.01478 0.00938 0.03570 8 1PZ 0.01907 0.29190 -0.09754 0.00875 0.05303 9 3 C 1S 0.01099 -0.00837 -0.00251 -0.00469 0.04919 10 1PX -0.04827 -0.05084 -0.15599 -0.10392 -0.07637 11 1PY -0.16224 -0.00059 0.01465 -0.00932 0.03566 12 1PZ 0.01735 -0.29213 0.09754 0.00843 -0.05289 13 4 C 1S -0.01228 0.01022 -0.01425 -0.05338 -0.00345 14 1PX 0.07772 0.06968 0.17034 0.11528 0.01030 15 1PY 0.16094 -0.00904 0.01559 0.05329 0.01083 16 1PZ -0.00588 0.29416 -0.02626 -0.09499 -0.01140 17 5 H 1S -0.05187 0.27403 -0.02612 0.05008 0.00551 18 6 H 1S -0.00591 -0.21384 -0.10741 0.00038 -0.01958 19 7 H 1S -0.05340 -0.27379 0.02628 0.04993 -0.00547 20 8 H 1S -0.00470 0.21395 0.10739 0.00034 0.01953 21 9 C 1S -0.04061 -0.02906 0.02259 0.04964 0.01729 22 1PX 0.17356 -0.14256 -0.19476 0.10725 0.02325 23 1PY -0.25642 -0.02415 -0.00757 0.03680 0.00888 24 1PZ -0.11186 -0.16787 0.12069 0.09219 0.04267 25 10 C 1S -0.04040 0.02929 -0.02263 0.04968 -0.01716 26 1PX 0.17412 0.14145 0.19503 0.10723 -0.02338 27 1PY 0.25635 -0.02543 -0.00737 -0.03688 0.00889 28 1PZ -0.11072 0.16849 -0.12086 0.09219 -0.04249 29 11 H 1S 0.17345 -0.01515 -0.00629 0.00716 -0.00157 30 12 H 1S 0.17350 0.01458 0.00631 0.00729 0.00159 31 13 C 1S -0.00185 -0.02709 0.01291 0.00241 0.00362 32 1PX -0.06695 -0.02024 -0.02107 0.65560 -0.04572 33 1PY 0.09915 0.01358 -0.00515 0.00248 0.00200 34 1PZ 0.00048 0.27603 -0.10613 0.02844 -0.00493 35 14 H 1S -0.05564 0.19797 -0.07360 -0.00527 0.01049 36 15 C 1S -0.00177 0.02707 -0.01287 0.00282 -0.00357 37 1PX -0.06697 0.02012 0.02141 0.65557 0.04563 38 1PY -0.09903 0.01396 -0.00524 -0.00307 0.00198 39 1PZ -0.00107 -0.27588 0.10605 0.02795 0.00491 40 16 H 1S -0.05669 -0.19783 0.07357 -0.00569 -0.01052 41 17 H 1S -0.00458 -0.13298 0.12103 -0.03488 -0.09831 42 18 H 1S -0.00373 0.13279 -0.12106 -0.03474 0.09840 43 19 O 1S -0.02781 0.00009 -0.00001 -0.00267 0.00003 44 1PX 0.35024 -0.00111 0.00027 0.05612 0.00009 45 1PY 0.00003 -0.05349 -0.31109 0.00005 0.00567 46 1PZ -0.12660 0.00039 -0.00013 -0.02369 -0.00012 47 20 C 1S -0.03783 -0.00696 -0.08469 -0.00349 0.00536 48 1PX -0.10970 -0.01811 -0.12145 -0.01245 -0.20139 49 1PY -0.01550 0.00005 -0.01514 0.00109 -0.00167 50 1PZ 0.04085 -0.00688 0.04953 0.00630 -0.51738 51 21 O 1S -0.01874 -0.00027 -0.00659 -0.00119 0.00005 52 1PX 0.38865 0.03720 0.42420 0.01334 0.14853 53 1PY -0.11979 -0.04122 -0.24273 -0.00188 -0.00002 54 1PZ -0.16587 -0.10053 -0.16391 -0.02180 0.37635 55 22 C 1S -0.03785 0.00720 0.08461 -0.00356 -0.00562 56 1PX -0.10970 0.01881 0.12131 -0.01254 0.20138 57 1PY 0.01551 -0.00003 -0.01512 -0.00107 -0.00163 58 1PZ 0.04094 0.00662 -0.04946 0.00632 0.51768 59 23 O 1S -0.01874 0.00037 0.00656 -0.00119 -0.00004 60 1PX 0.38905 -0.03952 -0.42379 0.01341 -0.14853 61 1PY 0.11979 -0.04195 -0.24250 0.00194 -0.00008 62 1PZ -0.16539 0.10153 0.16366 -0.02199 -0.37658 36 37 38 39 40 V V V V V Eigenvalues -- 0.01955 0.03646 0.05674 0.07829 0.09020 1 1 C 1S -0.06129 0.02026 0.03826 0.05034 -0.01940 2 1PX 0.09031 -0.02628 -0.06023 -0.07140 -0.00075 3 1PY -0.04255 0.00953 0.02391 0.09046 0.06387 4 1PZ -0.04258 0.03149 0.04546 0.05682 -0.00645 5 2 C 1S -0.00771 -0.07688 -0.01288 -0.05921 0.01822 6 1PX 0.06182 0.10007 -0.03541 0.03870 -0.00494 7 1PY 0.00650 0.05630 0.01951 0.09910 0.11684 8 1PZ 0.02047 0.09232 0.04276 0.08679 -0.05236 9 3 C 1S 0.00735 -0.07685 -0.01294 0.05927 -0.01794 10 1PX -0.06152 0.10013 -0.03542 -0.03859 0.00416 11 1PY 0.00628 -0.05635 -0.01961 0.09919 0.11701 12 1PZ -0.02065 0.09227 0.04287 -0.08706 0.05266 13 4 C 1S 0.06127 0.02012 0.03836 -0.05041 0.01947 14 1PX -0.09031 -0.02608 -0.06038 0.07158 0.00042 15 1PY -0.04260 -0.00946 -0.02402 0.09057 0.06381 16 1PZ 0.04253 0.03135 0.04550 -0.05693 0.00677 17 5 H 1S 0.05153 0.01536 0.02351 -0.00899 -0.02030 18 6 H 1S 0.00171 -0.03316 -0.02092 -0.06375 -0.00077 19 7 H 1S -0.05152 0.01544 0.02348 0.00891 0.02054 20 8 H 1S -0.00176 -0.03315 -0.02101 0.06377 0.00080 21 9 C 1S 0.07624 0.02419 0.15326 0.15962 -0.32775 22 1PX 0.07623 0.03018 -0.27585 -0.28504 0.16530 23 1PY 0.06672 0.01667 0.08897 0.34187 0.48315 24 1PZ 0.07064 0.10312 0.13387 0.15477 -0.07616 25 10 C 1S -0.07621 0.02429 0.15348 -0.15947 0.32750 26 1PX -0.07607 0.03056 -0.27620 0.28503 -0.16649 27 1PY 0.06675 -0.01662 -0.08913 0.34191 0.48316 28 1PZ -0.07033 0.10310 0.13420 -0.15514 0.07762 29 11 H 1S 0.00181 0.00371 -0.02281 0.08418 0.17840 30 12 H 1S -0.00161 0.00367 -0.02281 -0.08424 -0.17841 31 13 C 1S 0.00381 -0.00106 -0.00833 0.00247 -0.05325 32 1PX -0.66925 -0.00219 -0.00042 0.05005 0.00682 33 1PY 0.00361 0.00210 0.01041 0.02135 0.05931 34 1PZ -0.03675 0.01256 0.02352 -0.00262 0.04893 35 14 H 1S 0.00087 -0.02397 -0.00788 0.02114 0.05622 36 15 C 1S -0.00337 -0.00104 -0.00826 -0.00236 0.05300 37 1PX 0.66925 -0.00358 -0.00026 -0.05005 -0.00671 38 1PY 0.00337 -0.00207 -0.01040 0.02147 0.05917 39 1PZ 0.03646 0.01245 0.02344 0.00237 -0.04845 40 16 H 1S -0.00112 -0.02398 -0.00792 -0.02106 -0.05621 41 17 H 1S 0.05873 0.15108 -0.00994 0.10663 -0.00647 42 18 H 1S -0.05842 0.15109 -0.00995 -0.10730 0.00782 43 19 O 1S 0.00000 0.01363 0.15925 0.00022 -0.00048 44 1PX -0.00011 -0.07290 0.42384 0.00043 -0.00075 45 1PY 0.02671 0.00006 -0.00006 0.25721 -0.02244 46 1PZ -0.00028 -0.29355 -0.12848 -0.00010 0.00034 47 20 C 1S 0.01904 -0.03411 -0.39930 0.31508 -0.16479 48 1PX 0.02394 0.18675 -0.03834 0.16316 -0.10512 49 1PY 0.01055 -0.01415 -0.18828 0.12834 0.03370 50 1PZ 0.03723 0.47775 -0.04593 -0.04626 0.03923 51 21 O 1S -0.00037 0.00206 0.03227 -0.00651 0.02579 52 1PX -0.01595 -0.12610 0.06913 -0.06387 0.09797 53 1PY -0.00448 0.01688 0.21353 -0.05334 0.08785 54 1PZ -0.02756 -0.32648 0.01131 0.01436 -0.03867 55 22 C 1S -0.01906 -0.03428 -0.39896 -0.31544 0.16488 56 1PX -0.02360 0.18652 -0.03823 -0.16259 0.10296 57 1PY 0.01055 0.01416 0.18821 0.12889 0.03250 58 1PZ -0.03632 0.47750 -0.04630 0.04578 -0.03858 59 23 O 1S 0.00037 0.00206 0.03225 0.00655 -0.02585 60 1PX 0.01568 -0.12597 0.06904 0.06369 -0.09718 61 1PY -0.00447 -0.01686 -0.21345 -0.05373 0.08855 62 1PZ 0.02690 -0.32630 0.01152 -0.01416 0.03850 41 42 43 44 45 V V V V V Eigenvalues -- 0.09332 0.09996 0.11505 0.11968 0.12368 1 1 C 1S -0.02673 0.00295 -0.03878 -0.10184 0.12311 2 1PX 0.10953 0.07804 0.33206 0.05973 -0.21744 3 1PY -0.02539 -0.00306 -0.04426 0.26171 0.07045 4 1PZ -0.07528 0.14584 -0.18403 -0.06637 -0.05099 5 2 C 1S -0.04910 -0.06553 0.06531 -0.12129 -0.29124 6 1PX 0.19864 0.23092 0.33781 0.16698 0.04979 7 1PY 0.03462 0.03537 -0.02617 0.18520 0.30743 8 1PZ -0.04865 0.28830 -0.24720 -0.11781 0.00129 9 3 C 1S -0.04943 -0.06524 0.06565 0.12128 -0.29155 10 1PX 0.19890 0.23061 0.33730 -0.16740 0.04885 11 1PY -0.03419 -0.03546 0.02657 0.18520 -0.30650 12 1PZ -0.04802 0.28836 -0.24742 0.11815 -0.00070 13 4 C 1S -0.02657 0.00292 -0.03886 0.10185 0.12386 14 1PX 0.10940 0.07806 0.33195 -0.06057 -0.21789 15 1PY 0.02549 0.00290 0.04441 0.26163 -0.06850 16 1PZ -0.07498 0.14579 -0.18401 0.06560 -0.05174 17 5 H 1S -0.05331 0.14742 -0.15226 -0.07296 -0.15392 18 6 H 1S -0.02801 -0.17015 -0.13409 -0.02755 0.07285 19 7 H 1S -0.05320 0.14732 -0.15244 0.07222 -0.15435 20 8 H 1S -0.02815 -0.17021 -0.13371 0.02853 0.07369 21 9 C 1S 0.04087 0.03492 0.05076 0.25103 0.19237 22 1PX 0.25769 0.24253 -0.08671 0.17861 0.13119 23 1PY 0.01216 0.02580 0.04550 -0.10649 0.12659 24 1PZ -0.16350 0.28862 0.15604 -0.11971 0.09625 25 10 C 1S 0.04309 0.03449 0.05014 -0.25150 0.19228 26 1PX 0.25634 0.24275 -0.08720 -0.17842 0.12999 27 1PY -0.01005 -0.02596 -0.04593 -0.10621 -0.12729 28 1PZ -0.16284 0.28828 0.15588 0.11977 0.09388 29 11 H 1S 0.01087 0.01400 -0.01738 0.08077 -0.06845 30 12 H 1S 0.01009 0.01405 -0.01717 -0.08062 -0.06972 31 13 C 1S 0.04728 -0.04491 0.01824 -0.20065 0.16732 32 1PX -0.02891 -0.04873 -0.02572 0.05631 0.00510 33 1PY -0.03774 0.03910 -0.01281 0.13952 -0.13272 34 1PZ -0.08634 0.16446 -0.17605 0.09624 -0.18261 35 14 H 1S 0.00640 -0.09105 0.13424 0.20572 -0.08465 36 15 C 1S 0.04752 -0.04483 0.01816 0.20065 0.16616 37 1PX -0.02896 -0.04875 -0.02621 -0.05636 0.00436 38 1PY 0.03815 -0.03895 0.01310 0.13965 0.13290 39 1PZ -0.08660 0.16426 -0.17606 -0.09587 -0.18182 40 16 H 1S 0.00620 -0.09123 0.13423 -0.20590 -0.08412 41 17 H 1S -0.22777 0.21063 0.09247 0.26899 -0.10970 42 18 H 1S -0.22761 0.21035 0.09224 -0.26855 -0.10787 43 19 O 1S 0.15697 0.00703 -0.04056 0.00008 -0.05244 44 1PX 0.23707 0.03677 -0.04334 0.00010 -0.05674 45 1PY -0.00028 0.00006 -0.00001 -0.02089 -0.00015 46 1PZ -0.10329 0.07537 0.02457 -0.00004 0.04921 47 20 C 1S 0.01259 0.03281 -0.05795 -0.02046 0.00632 48 1PX 0.37694 -0.02947 -0.14351 -0.01783 -0.15561 49 1PY -0.19707 -0.01502 0.06299 -0.02889 0.06664 50 1PZ -0.12282 -0.18466 0.03531 -0.00023 -0.00571 51 21 O 1S 0.00703 -0.00417 0.00540 -0.00691 -0.00469 52 1PX -0.13510 0.01441 0.06478 -0.01234 0.05091 53 1PY 0.10643 -0.00914 -0.00346 -0.01651 -0.04272 54 1PZ 0.03771 0.10106 -0.01415 0.00879 0.01338 55 22 C 1S 0.01404 0.03258 -0.05794 0.02056 0.00651 56 1PX 0.37784 -0.02963 -0.14357 0.01831 -0.15589 57 1PY 0.19699 0.01507 -0.06301 -0.02866 -0.06679 58 1PZ -0.12300 -0.18472 0.03514 0.00007 -0.00640 59 23 O 1S 0.00687 -0.00415 0.00541 0.00691 -0.00468 60 1PX -0.13575 0.01451 0.06483 0.01215 0.05108 61 1PY -0.10585 0.00904 0.00343 -0.01658 0.04274 62 1PZ 0.03789 0.10108 -0.01409 -0.00874 0.01372 46 47 48 49 50 V V V V V Eigenvalues -- 0.12456 0.12555 0.12975 0.13512 0.13807 1 1 C 1S -0.00035 -0.11101 -0.07220 -0.01038 0.22077 2 1PX -0.16070 0.05338 -0.10346 -0.05828 -0.13293 3 1PY 0.00975 0.30205 0.26014 0.01462 0.00539 4 1PZ -0.29471 0.10017 -0.09360 0.20878 0.00952 5 2 C 1S -0.02661 0.05504 0.14219 -0.29321 -0.26919 6 1PX -0.01457 0.10561 -0.28856 -0.08364 -0.07956 7 1PY -0.05805 0.14517 0.10312 -0.10739 0.03055 8 1PZ 0.01554 0.23454 -0.20104 -0.16527 -0.02775 9 3 C 1S -0.02697 -0.05326 -0.14221 -0.29365 0.26869 10 1PX -0.01504 -0.10607 0.28895 -0.08348 0.07935 11 1PY 0.05789 0.14732 0.10283 0.10737 0.03091 12 1PZ 0.01386 -0.23467 0.20105 -0.16501 0.02743 13 4 C 1S -0.00042 0.11001 0.07236 -0.00992 -0.22090 14 1PX -0.16083 -0.05152 0.10349 -0.05833 0.13277 15 1PY -0.00947 0.30267 0.26008 -0.01479 0.00549 16 1PZ -0.29550 -0.09804 0.09298 0.20899 -0.00914 17 5 H 1S -0.27295 0.07162 -0.11458 0.17962 -0.15891 18 6 H 1S 0.27703 -0.11342 0.10148 -0.04890 -0.07820 19 7 H 1S -0.27342 -0.06891 0.11371 0.17948 0.15926 20 8 H 1S 0.27778 0.11186 -0.10138 -0.04948 0.07828 21 9 C 1S -0.18028 0.01284 -0.13541 -0.06635 -0.06529 22 1PX 0.02814 0.16863 -0.28773 0.02510 0.07595 23 1PY -0.12976 -0.10501 -0.16003 -0.03674 -0.02672 24 1PZ 0.18225 0.27620 -0.04648 0.07796 0.27456 25 10 C 1S -0.17998 -0.01370 0.13525 -0.06653 0.06504 26 1PX 0.02759 -0.16963 0.28771 0.02550 -0.07610 27 1PY 0.12985 -0.10425 -0.15996 0.03679 -0.02637 28 1PZ 0.18107 -0.27754 0.04693 0.07904 -0.27448 29 11 H 1S 0.07984 0.19922 0.21045 0.32723 -0.17850 30 12 H 1S 0.07960 -0.19879 -0.21053 0.32708 0.17923 31 13 C 1S -0.00606 0.17836 -0.04088 -0.01025 -0.24587 32 1PX 0.01376 0.04409 -0.14445 0.02566 -0.04592 33 1PY -0.00032 0.00384 0.07011 0.00028 0.04189 34 1PZ 0.01236 -0.08234 0.04423 -0.29551 -0.02509 35 14 H 1S -0.00439 -0.09399 0.03417 0.24790 0.26015 36 15 C 1S -0.00749 -0.17943 0.04103 -0.01025 0.24584 37 1PX 0.01348 -0.04396 0.14448 0.02540 0.04577 38 1PY -0.00022 0.00295 0.07018 -0.00034 0.04182 39 1PZ 0.01307 0.08324 -0.04434 -0.29557 0.02457 40 16 H 1S -0.00330 0.09473 -0.03419 0.24816 -0.25964 41 17 H 1S 0.31510 -0.23953 -0.12868 0.10772 -0.25456 42 18 H 1S 0.31630 0.23922 0.12948 0.10674 0.25481 43 19 O 1S 0.05504 0.00015 0.00000 0.01798 0.00005 44 1PX 0.08030 0.00014 0.00003 0.02767 0.00007 45 1PY -0.00006 -0.04942 -0.03565 0.00002 -0.02151 46 1PZ -0.00349 -0.00019 0.00003 0.00095 -0.00002 47 20 C 1S 0.00004 -0.03299 0.03921 0.00557 -0.00954 48 1PX 0.11803 0.02862 0.02588 0.03437 0.03358 49 1PY -0.07482 -0.03147 -0.03748 -0.03054 -0.00643 50 1PZ -0.11021 0.08162 -0.05280 -0.04421 0.06073 51 21 O 1S 0.00241 -0.00198 -0.00983 -0.00244 0.00229 52 1PX -0.03635 -0.02147 -0.02688 -0.01778 -0.00890 53 1PY 0.03826 0.00055 -0.02410 0.00498 0.00715 54 1PZ 0.04615 -0.03777 0.02980 0.02020 -0.03110 55 22 C 1S 0.00020 0.03297 -0.03931 0.00555 0.00952 56 1PX 0.11795 -0.02761 -0.02599 0.03449 -0.03333 57 1PY 0.07478 -0.03110 -0.03748 0.03054 -0.00629 58 1PZ -0.11055 -0.08137 0.05265 -0.04396 -0.06088 59 23 O 1S 0.00239 0.00202 0.00984 -0.00243 -0.00228 60 1PX -0.03634 0.02115 0.02694 -0.01781 0.00882 61 1PY -0.03820 0.00028 -0.02413 -0.00500 0.00706 62 1PZ 0.04633 0.03758 -0.02973 0.02007 0.03115 51 52 53 54 55 V V V V V Eigenvalues -- 0.14447 0.14622 0.15556 0.15688 0.16054 1 1 C 1S -0.05854 0.28482 0.00406 0.24790 -0.32429 2 1PX -0.04117 -0.20632 0.19573 0.19162 -0.13181 3 1PY -0.01290 0.07259 0.38131 -0.21369 -0.24921 4 1PZ -0.14680 0.11961 -0.12551 -0.30942 0.00981 5 2 C 1S -0.10137 -0.07880 -0.03673 0.10253 0.07198 6 1PX 0.14986 -0.30086 -0.00757 0.13220 0.18029 7 1PY -0.32814 0.09646 -0.27379 0.12380 0.11863 8 1PZ 0.18452 0.26169 -0.00295 -0.02357 -0.02617 9 3 C 1S -0.10178 0.07833 0.03689 -0.10250 0.07169 10 1PX 0.14868 0.30145 0.00773 -0.13258 0.18068 11 1PY 0.32767 0.09770 -0.27416 0.12350 -0.11829 12 1PZ 0.18570 -0.26098 0.00282 0.02348 -0.02547 13 4 C 1S -0.05779 -0.28499 -0.00413 -0.24772 -0.32476 14 1PX -0.04200 0.20620 -0.19586 -0.19164 -0.13287 15 1PY 0.01290 0.07275 0.38126 -0.21400 0.24869 16 1PZ -0.14601 -0.11979 0.12578 0.30958 0.00885 17 5 H 1S -0.06315 -0.11200 -0.21489 -0.34547 0.28574 18 6 H 1S 0.13782 -0.13991 -0.19027 -0.10457 0.35948 19 7 H 1S -0.06300 0.11194 0.21517 0.34561 0.28529 20 8 H 1S 0.13754 0.14027 0.19013 0.10421 0.36061 21 9 C 1S 0.17789 0.07256 -0.05206 0.02562 0.04399 22 1PX 0.01156 0.10507 -0.03067 0.00222 0.01221 23 1PY 0.16990 -0.03466 0.08517 -0.03416 0.03007 24 1PZ -0.05646 -0.21561 -0.04708 0.06531 0.04280 25 10 C 1S 0.17815 -0.07181 0.05209 -0.02587 0.04415 26 1PX 0.01192 -0.10487 0.03080 -0.00229 0.01269 27 1PY -0.16980 -0.03549 0.08516 -0.03389 -0.03037 28 1PZ -0.05753 0.21542 0.04723 -0.06532 0.04304 29 11 H 1S 0.35439 0.03625 -0.24537 0.16444 -0.13822 30 12 H 1S 0.35437 -0.03513 0.24496 -0.16467 -0.13861 31 13 C 1S -0.07511 0.15812 0.00694 0.12788 -0.04936 32 1PX -0.02899 -0.08348 -0.02113 0.02205 -0.02518 33 1PY 0.04123 0.03902 -0.18617 0.12535 0.05824 34 1PZ 0.12023 -0.05303 0.07151 0.08800 -0.07373 35 14 H 1S -0.01009 -0.07194 -0.15647 -0.09719 0.11838 36 15 C 1S -0.07503 -0.15808 -0.00712 -0.12789 -0.04920 37 1PX -0.02918 0.08358 0.02097 -0.02181 -0.02509 38 1PY -0.04132 0.03906 -0.18632 0.12541 -0.05779 39 1PZ 0.11984 0.05351 -0.07178 -0.08808 -0.07397 40 16 H 1S -0.00992 0.07150 0.15678 0.09737 0.11820 41 17 H 1S -0.19853 0.19091 0.01598 -0.04474 -0.01531 42 18 H 1S -0.19767 -0.19173 -0.01590 0.04499 -0.01534 43 19 O 1S -0.03809 -0.00008 0.00000 0.00002 -0.00660 44 1PX -0.04027 -0.00008 0.00000 0.00002 -0.00600 45 1PY 0.00012 -0.03980 0.03183 -0.00283 -0.00007 46 1PZ 0.00565 0.00001 0.00001 0.00000 0.00406 47 20 C 1S -0.01954 -0.06322 -0.00350 0.01724 -0.01383 48 1PX -0.11499 -0.02914 -0.01583 0.00999 -0.02384 49 1PY 0.05102 -0.01300 0.03755 -0.01559 0.01688 50 1PZ 0.06635 -0.01078 -0.00938 0.00601 0.00281 51 21 O 1S -0.00255 0.00481 0.00830 -0.00598 0.00349 52 1PX 0.03277 0.01808 0.02397 -0.01611 0.01559 53 1PY -0.02560 0.01963 0.01821 -0.01583 0.00604 54 1PZ -0.02467 0.00378 -0.00183 0.00165 -0.00295 55 22 C 1S -0.01982 0.06315 0.00352 -0.01721 -0.01386 56 1PX -0.11514 0.02869 0.01582 -0.00985 -0.02390 57 1PY -0.05089 -0.01321 0.03755 -0.01553 -0.01702 58 1PZ 0.06623 0.01106 0.00934 -0.00608 0.00290 59 23 O 1S -0.00254 -0.00482 -0.00830 0.00598 0.00352 60 1PX 0.03283 -0.01794 -0.02397 0.01607 0.01565 61 1PY 0.02554 0.01974 0.01822 -0.01585 -0.00609 62 1PZ -0.02462 -0.00388 0.00186 -0.00162 -0.00300 56 57 58 59 60 V V V V V Eigenvalues -- 0.16386 0.16517 0.18178 0.18997 0.19507 1 1 C 1S -0.12878 0.11913 -0.01232 -0.00545 -0.05185 2 1PX -0.33445 -0.04200 -0.05960 0.02624 0.05294 3 1PY 0.06032 0.08379 0.00176 0.00757 0.06829 4 1PZ -0.31355 -0.05823 0.14131 0.01489 -0.02423 5 2 C 1S -0.08419 0.05152 -0.21515 0.02117 0.02259 6 1PX 0.07349 -0.04562 -0.01668 -0.02159 0.01058 7 1PY -0.03630 0.10429 0.04179 -0.02091 -0.22704 8 1PZ 0.16471 0.24856 -0.18285 -0.02945 0.01655 9 3 C 1S 0.08460 0.05161 0.21496 -0.02120 -0.02260 10 1PX -0.07283 -0.04555 0.01626 0.02153 -0.01067 11 1PY -0.03664 -0.10420 0.04161 -0.02095 -0.22700 12 1PZ -0.16488 0.24817 0.18270 0.02941 -0.01680 13 4 C 1S 0.12774 0.11902 0.01250 0.00548 0.05189 14 1PX 0.33394 -0.04163 0.05959 -0.02625 -0.05298 15 1PY 0.06114 -0.08386 0.00170 0.00755 0.06823 16 1PZ 0.31365 -0.05858 -0.14125 -0.01486 0.02430 17 5 H 1S -0.14702 -0.13150 0.09857 0.00925 -0.00137 18 6 H 1S 0.40330 -0.04982 -0.00948 -0.01749 -0.00613 19 7 H 1S 0.14780 -0.13168 -0.09869 -0.00925 0.00140 20 8 H 1S -0.40215 -0.04982 0.00939 0.01746 0.00607 21 9 C 1S 0.04544 0.04734 -0.00315 -0.02135 -0.03065 22 1PX 0.10066 0.05709 0.01990 0.01953 -0.04687 23 1PY 0.04692 0.02855 -0.00141 -0.16484 0.07302 24 1PZ 0.05691 -0.02933 0.07212 -0.01562 -0.01918 25 10 C 1S -0.04534 0.04722 0.00303 0.02123 0.03063 26 1PX -0.10067 0.05688 -0.01999 -0.01945 0.04684 27 1PY 0.04690 -0.02857 -0.00125 -0.16478 0.07301 28 1PZ -0.05671 -0.02943 -0.07216 0.01555 0.01919 29 11 H 1S -0.07663 -0.12086 -0.09916 0.00057 -0.13168 30 12 H 1S 0.07596 -0.12109 0.09930 -0.00056 0.13169 31 13 C 1S 0.09371 -0.27139 0.14947 0.04812 0.23318 32 1PX 0.01408 0.01084 -0.02970 -0.00553 0.01735 33 1PY -0.01570 0.28502 0.24148 0.13095 0.50948 34 1PZ 0.01954 -0.11986 0.45869 -0.03524 -0.20814 35 14 H 1S -0.08964 0.42677 -0.27416 0.04663 0.18804 36 15 C 1S -0.09384 -0.27145 -0.14931 -0.04812 -0.23328 37 1PX -0.01410 0.01118 0.02997 0.00568 -0.01675 38 1PY -0.01584 -0.28490 0.24202 0.13091 0.50920 39 1PZ -0.01971 -0.12014 -0.45864 0.03531 0.20852 40 16 H 1S 0.08992 0.42679 0.27413 -0.04658 -0.18784 41 17 H 1S 0.00735 -0.05009 -0.03994 -0.03201 0.00526 42 18 H 1S -0.00740 -0.05013 0.03999 0.03210 -0.00525 43 19 O 1S -0.00001 -0.00367 0.00001 0.00000 0.00000 44 1PX -0.00001 -0.00260 0.00001 -0.00005 0.00001 45 1PY 0.04187 -0.00001 -0.01672 0.49399 -0.10128 46 1PZ 0.00001 0.00206 0.00000 0.00001 0.00000 47 20 C 1S -0.00264 0.01675 -0.00032 0.03751 -0.00711 48 1PX -0.01330 -0.00895 0.01680 -0.23032 0.05164 49 1PY 0.03856 -0.00392 -0.01040 0.45477 -0.08636 50 1PZ 0.02408 -0.00105 0.00717 0.08733 -0.02869 51 21 O 1S 0.00631 -0.00461 -0.00016 0.06040 -0.00956 52 1PX 0.01636 -0.00518 -0.00523 0.18575 -0.03275 53 1PY 0.01193 -0.01598 0.00065 0.09939 -0.01305 54 1PZ -0.01389 0.00371 -0.00260 -0.07296 0.01671 55 22 C 1S 0.00258 0.01679 0.00034 -0.03751 0.00711 56 1PX 0.01327 -0.00896 -0.01673 0.23048 -0.05166 57 1PY 0.03850 0.00391 -0.01037 0.45465 -0.08633 58 1PZ -0.02408 -0.00109 -0.00719 -0.08733 0.02870 59 23 O 1S -0.00629 -0.00461 0.00015 -0.06036 0.00955 60 1PX -0.01630 -0.00517 0.00521 -0.18569 0.03273 61 1PY 0.01188 0.01599 0.00064 0.09930 -0.01302 62 1PZ 0.01388 0.00373 0.00261 0.07295 -0.01670 61 62 V V Eigenvalues -- 0.22194 0.22607 1 1 C 1S -0.00802 -0.00295 2 1PX 0.00531 0.00483 3 1PY -0.00696 -0.00783 4 1PZ -0.00537 -0.00757 5 2 C 1S 0.01007 0.00559 6 1PX 0.01348 0.01910 7 1PY -0.00085 0.00969 8 1PZ -0.01548 -0.00520 9 3 C 1S 0.01007 -0.00560 10 1PX 0.01345 -0.01914 11 1PY 0.00090 0.00969 12 1PZ -0.01547 0.00524 13 4 C 1S -0.00802 0.00297 14 1PX 0.00532 -0.00484 15 1PY 0.00695 -0.00785 16 1PZ -0.00534 0.00757 17 5 H 1S 0.00285 -0.00025 18 6 H 1S 0.00439 0.00266 19 7 H 1S 0.00285 0.00024 20 8 H 1S 0.00438 -0.00267 21 9 C 1S 0.04664 0.08891 22 1PX -0.07692 -0.08522 23 1PY -0.01761 -0.02207 24 1PZ 0.03081 0.03630 25 10 C 1S 0.04649 -0.08902 26 1PX -0.07678 0.08534 27 1PY 0.01747 -0.02206 28 1PZ 0.03076 -0.03642 29 11 H 1S -0.00953 0.01027 30 12 H 1S -0.00956 -0.01026 31 13 C 1S 0.00519 -0.00537 32 1PX -0.00108 0.00025 33 1PY -0.00406 -0.00532 34 1PZ 0.00092 0.00058 35 14 H 1S -0.00609 0.00172 36 15 C 1S 0.00520 0.00536 37 1PX -0.00109 -0.00026 38 1PY 0.00406 -0.00533 39 1PZ 0.00092 -0.00058 40 16 H 1S -0.00609 -0.00171 41 17 H 1S -0.00341 0.01657 42 18 H 1S -0.00339 -0.01655 43 19 O 1S 0.03925 -0.00002 44 1PX 0.16462 -0.00014 45 1PY -0.00019 -0.27454 46 1PZ -0.06532 0.00005 47 20 C 1S 0.15532 -0.22303 48 1PX -0.20335 0.37231 49 1PY -0.44352 0.23098 50 1PZ 0.08523 -0.15005 51 21 O 1S -0.14465 0.13340 52 1PX -0.19970 0.12393 53 1PY -0.36856 0.38098 54 1PZ 0.07951 -0.05015 55 22 C 1S 0.15576 0.22270 56 1PX -0.20399 -0.37185 57 1PY 0.44412 0.23013 58 1PZ 0.08552 0.14988 59 23 O 1S -0.14493 -0.13311 60 1PX -0.19993 -0.12347 61 1PY 0.36939 0.38026 62 1PZ 0.07967 0.05002 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.22482 2 1PX 0.03402 0.97058 3 1PY 0.02059 0.02289 0.95146 4 1PZ -0.01791 0.03865 -0.00849 1.00915 5 2 C 1S 0.19817 -0.36704 0.13868 0.18745 1.20811 6 1PX 0.34494 -0.48079 0.23180 0.30218 0.01987 7 1PY -0.14814 0.23613 0.00350 -0.12039 0.05905 8 1PZ -0.18447 0.31164 -0.12268 -0.06144 0.00217 9 3 C 1S -0.00696 0.00112 0.01974 -0.00001 -0.03626 10 1PX -0.01334 0.00183 0.04533 -0.00170 -0.00436 11 1PY -0.01163 -0.01369 0.01882 0.00768 -0.01904 12 1PZ 0.00730 -0.00165 -0.02105 -0.00049 -0.00079 13 4 C 1S 0.20560 -0.01676 -0.43460 0.00912 -0.00696 14 1PX -0.01693 0.10838 0.00532 -0.00747 0.00111 15 1PY 0.43460 -0.00499 -0.73800 0.00096 -0.01974 16 1PZ 0.00927 -0.00747 -0.00128 0.10224 -0.00002 17 5 H 1S 0.49519 0.02673 0.28260 -0.79996 -0.02516 18 6 H 1S 0.49556 0.66718 0.28064 0.44308 -0.02780 19 7 H 1S -0.02940 0.01043 0.05208 -0.00276 0.02025 20 8 H 1S -0.02593 0.00339 0.04838 -0.00373 0.02151 21 9 C 1S -0.01801 0.02550 -0.01178 0.00333 0.20361 22 1PX -0.00823 0.00698 -0.01291 -0.01523 0.30762 23 1PY -0.01337 0.02744 -0.00302 0.00288 0.13695 24 1PZ -0.00195 0.03393 0.00000 -0.00897 0.23585 25 10 C 1S -0.01594 0.01379 0.00570 -0.00771 -0.00918 26 1PX -0.01503 0.01400 0.00476 -0.01001 0.00173 27 1PY -0.00652 0.00998 -0.00408 -0.00893 -0.01569 28 1PZ -0.00953 0.00904 0.01023 -0.00368 -0.00293 29 11 H 1S 0.03755 -0.00302 -0.06916 0.00077 0.01508 30 12 H 1S -0.02845 0.04492 -0.01297 -0.02407 0.51623 31 13 C 1S -0.01411 0.00867 0.00972 -0.00381 -0.01276 32 1PX -0.05056 0.07565 -0.03341 -0.05081 -0.00499 33 1PY -0.00206 0.00653 -0.00656 0.00019 -0.02660 34 1PZ 0.00896 -0.00180 -0.01614 0.00078 0.00051 35 14 H 1S 0.00447 -0.00293 -0.00461 0.00132 0.04581 36 15 C 1S -0.01089 0.01261 -0.00863 -0.01130 0.22591 37 1PX -0.00166 -0.01108 -0.00815 0.03399 0.02243 38 1PY -0.00847 0.01248 -0.00096 -0.01486 0.17924 39 1PZ 0.01519 -0.02945 0.01579 0.01146 -0.38654 40 16 H 1S 0.02075 -0.03968 0.01264 0.01717 -0.04484 41 17 H 1S 0.00339 -0.00357 -0.00022 0.00292 0.02001 42 18 H 1S -0.01013 0.01228 -0.00583 -0.00985 -0.02079 43 19 O 1S -0.00143 0.00271 -0.00087 -0.00019 0.00364 44 1PX -0.01115 0.01587 -0.00625 -0.00524 0.01068 45 1PY -0.00697 0.01229 -0.00462 -0.00363 0.01436 46 1PZ 0.00727 -0.01350 0.00321 0.00539 -0.02127 47 20 C 1S 0.00145 -0.00060 -0.00131 -0.00057 0.01111 48 1PX 0.00288 -0.00306 -0.00012 0.00102 0.00791 49 1PY -0.00082 0.00196 -0.00048 -0.00107 0.00321 50 1PZ -0.00229 0.00035 0.00154 -0.00028 -0.00817 51 21 O 1S -0.00032 0.00041 0.00023 -0.00012 -0.00024 52 1PX -0.00247 0.00282 0.00064 -0.00151 -0.00505 53 1PY -0.00215 0.00312 -0.00035 -0.00097 0.00002 54 1PZ 0.00199 -0.00054 -0.00187 0.00045 0.00486 55 22 C 1S 0.02602 -0.04247 0.01411 0.01282 -0.01561 56 1PX 0.02468 -0.03267 0.01364 0.01304 -0.00661 57 1PY -0.00694 0.01244 -0.00459 -0.00276 0.00813 58 1PZ -0.01128 0.02725 -0.00620 -0.00906 0.02316 59 23 O 1S 0.00056 -0.00069 0.00044 0.00059 -0.00191 60 1PX -0.00449 0.00335 -0.00290 -0.00107 -0.01739 61 1PY 0.00197 -0.00376 0.00075 -0.00003 -0.00180 62 1PZ 0.00866 -0.02075 0.00571 0.00931 -0.03580 6 7 8 9 10 6 1PX 0.92084 7 1PY -0.01695 1.00961 8 1PZ -0.02895 -0.00403 0.92878 9 3 C 1S -0.00438 0.01904 -0.00076 1.20813 10 1PX -0.05974 0.00217 0.00410 0.01994 0.92082 11 1PY -0.00220 0.00253 -0.00314 -0.05904 0.01698 12 1PZ 0.00406 0.00321 -0.05412 0.00213 -0.02888 13 4 C 1S -0.01334 0.01160 0.00731 0.19820 0.34498 14 1PX 0.00183 0.01371 -0.00166 -0.36713 -0.48092 15 1PY -0.04531 0.01879 0.02108 -0.13891 -0.23216 16 1PZ -0.00172 -0.00769 -0.00047 0.18720 0.30176 17 5 H 1S -0.04708 0.01774 0.01885 0.02021 0.03786 18 6 H 1S -0.03025 0.02031 0.03110 0.02156 0.03488 19 7 H 1S 0.03791 -0.01278 -0.01759 -0.02517 -0.04708 20 8 H 1S 0.03482 -0.01334 -0.02077 -0.02781 -0.03026 21 9 C 1S -0.33938 -0.15217 -0.23533 -0.00918 0.01507 22 1PX -0.37541 -0.20751 -0.33335 0.00174 -0.00384 23 1PY -0.22120 0.00636 -0.15157 0.01569 -0.02924 24 1PZ -0.36299 -0.15229 -0.15730 -0.00290 0.00763 25 10 C 1S 0.01507 0.01605 0.01321 0.20363 -0.33941 26 1PX -0.00384 -0.01402 -0.00063 0.30771 -0.37551 27 1PY 0.02922 0.02258 0.02114 -0.13716 0.22152 28 1PZ 0.00767 -0.00698 0.00494 0.23557 -0.36257 29 11 H 1S -0.00042 -0.00783 -0.00145 0.51624 -0.00771 30 12 H 1S -0.00781 0.82816 0.02760 0.01508 -0.00042 31 13 C 1S 0.00099 0.01613 -0.02841 0.22584 -0.02880 32 1PX -0.01816 0.00263 0.00945 0.02257 0.16826 33 1PY 0.00277 0.02094 -0.05497 -0.17887 0.02145 34 1PZ -0.00089 0.01971 0.00295 -0.38667 0.05175 35 14 H 1S -0.00622 -0.03690 0.08422 -0.04483 0.01065 36 15 C 1S -0.02856 -0.18635 0.42297 -0.01276 0.00099 37 1PX 0.16837 -0.01625 0.04041 -0.00490 -0.01818 38 1PY -0.02141 -0.04742 0.32051 0.02661 -0.00282 39 1PZ 0.05143 0.28820 -0.56470 0.00054 -0.00090 40 16 H 1S 0.01061 0.03121 -0.07549 0.04581 -0.00624 41 17 H 1S -0.03366 -0.01372 -0.02373 -0.02079 0.03018 42 18 H 1S 0.03015 0.01287 0.02126 0.01998 -0.03361 43 19 O 1S -0.00754 -0.00135 -0.00394 0.00365 -0.00755 44 1PX -0.01522 -0.00364 -0.01476 0.01070 -0.01523 45 1PY -0.02627 -0.00530 -0.01550 -0.01437 0.02627 46 1PZ 0.03336 0.01293 0.01936 -0.02127 0.03335 47 20 C 1S -0.02023 -0.00867 -0.01376 -0.01562 0.03188 48 1PX -0.01564 -0.00667 -0.01060 -0.00661 0.00101 49 1PY -0.00505 0.00082 -0.00297 -0.00814 0.02226 50 1PZ 0.01720 0.00603 0.00973 0.02314 -0.06081 51 21 O 1S 0.00007 0.00090 0.00038 -0.00191 0.00089 52 1PX 0.00753 0.00444 0.00622 -0.01739 0.02033 53 1PY -0.00107 0.00147 0.00024 0.00181 -0.00659 54 1PZ -0.01213 -0.00313 -0.00645 -0.03576 0.06016 55 22 C 1S 0.03189 0.00386 0.01206 0.01113 -0.02025 56 1PX 0.00103 0.00153 0.00833 0.00793 -0.01567 57 1PY -0.02225 0.00051 -0.00660 -0.00322 0.00505 58 1PZ -0.06087 -0.01400 -0.01915 -0.00818 0.01719 59 23 O 1S 0.00089 -0.00201 0.00094 -0.00025 0.00007 60 1PX 0.02034 0.00036 0.01014 -0.00507 0.00755 61 1PY 0.00658 0.00321 0.00174 -0.00002 0.00106 62 1PZ 0.06024 0.02530 0.03153 0.00485 -0.01212 11 12 13 14 15 11 1PY 1.00960 12 1PZ 0.00410 0.92881 13 4 C 1S 0.14842 -0.18418 1.22483 14 1PX -0.23662 0.31121 0.03404 0.97052 15 1PY 0.00318 0.12269 -0.02057 -0.02293 0.95142 16 1PZ 0.12043 -0.06094 -0.01789 0.03862 0.00847 17 5 H 1S 0.01279 -0.01753 -0.02939 0.01045 -0.05208 18 6 H 1S 0.01340 -0.02078 -0.02594 0.00342 -0.04838 19 7 H 1S -0.01778 0.01879 0.49522 0.02737 -0.28229 20 8 H 1S -0.02036 0.03109 0.49553 0.66702 -0.28053 21 9 C 1S -0.01606 0.01321 -0.01593 0.01381 -0.00566 22 1PX 0.01404 -0.00062 -0.01501 0.01400 -0.00473 23 1PY 0.02261 -0.02111 0.00655 -0.01002 -0.00407 24 1PZ 0.00701 0.00494 -0.00953 0.00905 -0.01023 25 10 C 1S 0.15239 -0.23528 -0.01799 0.02551 0.01176 26 1PX 0.20786 -0.33334 -0.00825 0.00704 0.01293 27 1PY 0.00611 0.15175 0.01335 -0.02747 -0.00304 28 1PZ 0.15232 -0.15692 -0.00197 0.03391 0.00003 29 11 H 1S -0.82818 0.02670 -0.02847 0.04496 0.01300 30 12 H 1S 0.00782 -0.00145 0.03754 -0.00303 0.06916 31 13 C 1S 0.18585 0.42311 -0.01088 0.01261 0.00863 32 1PX 0.01626 0.04062 -0.00169 -0.01109 0.00813 33 1PY -0.04684 -0.32006 0.00846 -0.01247 -0.00097 34 1PZ -0.28761 -0.56536 0.01521 -0.02949 -0.01581 35 14 H 1S -0.03113 -0.07553 0.02074 -0.03967 -0.01267 36 15 C 1S -0.01609 -0.02842 -0.01417 0.00874 -0.00970 37 1PX -0.00249 0.00961 -0.05051 0.07561 0.03347 38 1PY 0.02089 0.05499 0.00209 -0.00660 -0.00665 39 1PZ -0.01969 0.00298 0.00898 -0.00183 0.01615 40 16 H 1S 0.03681 0.08427 0.00450 -0.00297 0.00460 41 17 H 1S -0.01287 0.02132 -0.01010 0.01225 0.00583 42 18 H 1S 0.01372 -0.02370 0.00339 -0.00357 0.00022 43 19 O 1S 0.00135 -0.00394 -0.00143 0.00272 0.00087 44 1PX 0.00366 -0.01477 -0.01115 0.01589 0.00626 45 1PY -0.00532 0.01551 0.00697 -0.01230 -0.00462 46 1PZ -0.01295 0.01934 0.00728 -0.01351 -0.00322 47 20 C 1S -0.00388 0.01206 0.02603 -0.04249 -0.01413 48 1PX -0.00155 0.00833 0.02469 -0.03269 -0.01366 49 1PY 0.00051 0.00660 0.00694 -0.01245 -0.00460 50 1PZ 0.01401 -0.01912 -0.01128 0.02725 0.00621 51 21 O 1S 0.00201 0.00094 0.00056 -0.00069 -0.00044 52 1PX -0.00037 0.01013 -0.00449 0.00336 0.00290 53 1PY 0.00322 -0.00175 -0.00197 0.00377 0.00075 54 1PZ -0.02531 0.03147 0.00866 -0.02074 -0.00572 55 22 C 1S 0.00869 -0.01378 0.00145 -0.00061 0.00130 56 1PX 0.00669 -0.01063 0.00289 -0.00307 0.00011 57 1PY 0.00082 0.00298 0.00082 -0.00196 -0.00048 58 1PZ -0.00604 0.00973 -0.00229 0.00036 -0.00154 59 23 O 1S -0.00091 0.00038 -0.00032 0.00041 -0.00023 60 1PX -0.00445 0.00624 -0.00247 0.00282 -0.00064 61 1PY 0.00147 -0.00025 0.00215 -0.00312 -0.00035 62 1PZ 0.00313 -0.00645 0.00199 -0.00055 0.00186 16 17 18 19 20 16 1PZ 1.00922 17 5 H 1S -0.00276 0.91312 18 6 H 1S -0.00376 -0.05670 0.90258 19 7 H 1S -0.80003 -0.04111 0.05432 0.91310 20 8 H 1S 0.44342 0.05440 -0.04278 -0.05669 0.90258 21 9 C 1S -0.00771 -0.01383 0.04664 0.00553 0.00233 22 1PX -0.01001 -0.01112 0.04720 0.00632 0.00523 23 1PY 0.00894 -0.00827 0.02691 0.00022 -0.00537 24 1PZ -0.00368 -0.01194 0.03695 0.00476 -0.00126 25 10 C 1S 0.00332 0.00554 0.00233 -0.01380 0.04664 26 1PX -0.01522 0.00632 0.00524 -0.01111 0.04722 27 1PY -0.00287 -0.00023 0.00537 0.00826 -0.02694 28 1PZ -0.00891 0.00476 -0.00126 -0.01190 0.03692 29 11 H 1S -0.02405 -0.01406 -0.01314 -0.00711 -0.01041 30 12 H 1S 0.00079 -0.00708 -0.01045 -0.01407 -0.01312 31 13 C 1S -0.01132 0.00317 0.00398 0.04248 -0.00553 32 1PX 0.03395 0.03945 -0.00050 -0.00585 -0.00731 33 1PY 0.01485 -0.00056 0.00121 -0.02747 0.00493 34 1PZ 0.01150 -0.00148 -0.00217 -0.05885 0.01117 35 14 H 1S 0.01714 0.00862 0.00070 -0.01681 0.00415 36 15 C 1S -0.00384 0.04248 -0.00551 0.00321 0.00399 37 1PX -0.05070 -0.00587 -0.00731 0.03945 -0.00049 38 1PY -0.00016 0.02754 -0.00491 0.00053 -0.00121 39 1PZ 0.00077 -0.05880 0.01112 -0.00150 -0.00218 40 16 H 1S 0.00134 -0.01681 0.00414 0.00861 0.00069 41 17 H 1S -0.00979 -0.00310 0.00467 0.02048 0.00562 42 18 H 1S 0.00292 0.02055 0.00564 -0.00310 0.00467 43 19 O 1S -0.00019 -0.00039 0.00137 -0.00039 0.00138 44 1PX -0.00524 -0.00330 0.00735 -0.00330 0.00735 45 1PY 0.00363 -0.00130 0.00827 0.00129 -0.00827 46 1PZ 0.00539 0.00158 -0.00730 0.00157 -0.00730 47 20 C 1S 0.01280 0.00213 0.00371 0.00373 -0.01854 48 1PX 0.01303 0.00258 0.00149 0.00385 -0.01352 49 1PY 0.00275 0.00040 0.00188 0.00128 -0.00621 50 1PZ -0.00905 -0.00073 -0.00270 -0.00096 0.01477 51 21 O 1S 0.00059 0.00012 0.00020 0.00001 -0.00017 52 1PX -0.00107 -0.00036 0.00057 -0.00176 0.00166 53 1PY 0.00003 -0.00010 0.00121 -0.00088 0.00253 54 1PZ 0.00929 0.00057 0.00196 0.00098 -0.01292 55 22 C 1S -0.00056 0.00375 -0.01854 0.00213 0.00371 56 1PX 0.00102 0.00387 -0.01352 0.00258 0.00149 57 1PY 0.00107 -0.00129 0.00621 -0.00040 -0.00188 58 1PZ -0.00028 -0.00097 0.01477 -0.00073 -0.00270 59 23 O 1S -0.00012 0.00001 -0.00017 0.00012 0.00020 60 1PX -0.00151 -0.00176 0.00166 -0.00036 0.00056 61 1PY 0.00098 0.00088 -0.00253 0.00010 -0.00121 62 1PZ 0.00046 0.00099 -0.01293 0.00057 0.00196 21 22 23 24 25 21 9 C 1S 1.22751 22 1PX 0.02393 0.93197 23 1PY 0.01914 0.02527 0.95094 24 1PZ -0.03868 0.02251 -0.02280 1.02723 25 10 C 1S 0.20645 0.00246 -0.41943 0.01367 1.22752 26 1PX 0.00249 0.11795 -0.01915 -0.00619 0.02393 27 1PY 0.41941 0.01911 -0.74391 -0.01399 -0.01912 28 1PZ 0.01397 -0.00618 0.01339 0.10138 -0.03872 29 11 H 1S 0.03876 0.00269 -0.06988 0.00080 -0.03110 30 12 H 1S -0.03111 -0.04974 -0.00731 -0.03157 0.03876 31 13 C 1S -0.01408 -0.00778 0.00992 -0.00509 -0.00953 32 1PX 0.05232 0.06614 0.03601 0.06405 0.00123 33 1PY -0.00205 -0.00697 -0.00580 -0.00143 0.00846 34 1PZ 0.01466 0.00706 -0.01284 0.00755 0.01781 35 14 H 1S 0.00373 0.00114 -0.00475 0.00092 0.02272 36 15 C 1S -0.00952 -0.01599 -0.00904 -0.01518 -0.01404 37 1PX 0.00126 -0.00493 0.00527 -0.02967 0.05234 38 1PY -0.00847 -0.01313 -0.00153 -0.01714 0.00198 39 1PZ 0.01782 0.03485 0.01947 0.01717 0.01466 40 16 H 1S 0.02273 0.03655 0.01441 0.02409 0.00370 41 17 H 1S -0.03207 0.00604 0.04709 -0.00456 0.50744 42 18 H 1S 0.50743 0.05803 0.29497 -0.77108 -0.03207 43 19 O 1S -0.00586 0.01316 0.01490 -0.00493 -0.00586 44 1PX -0.09035 0.12681 -0.01899 -0.06597 -0.09034 45 1PY -0.03272 0.08368 -0.03205 -0.04121 0.03271 46 1PZ 0.03805 -0.05552 0.01090 0.00631 0.03807 47 20 C 1S -0.02520 0.01694 0.02938 -0.01049 0.25920 48 1PX -0.00921 -0.00744 0.05072 0.00211 0.32401 49 1PY -0.00545 0.00775 -0.02454 -0.00571 0.07557 50 1PZ 0.00634 0.00321 -0.02175 -0.00249 -0.13521 51 21 O 1S 0.00442 -0.00082 -0.00902 0.00045 0.00763 52 1PX 0.02267 0.00766 -0.05560 -0.00246 -0.10324 53 1PY 0.01384 0.00659 -0.03398 -0.00178 -0.01168 54 1PZ -0.01187 -0.00264 0.02488 0.00241 0.04977 55 22 C 1S 0.25925 -0.47740 0.14330 0.22205 -0.02520 56 1PX 0.32411 -0.45605 0.17619 0.27591 -0.00922 57 1PY -0.07554 0.13697 0.05327 -0.06336 0.00544 58 1PZ -0.13515 0.24884 -0.07547 0.04155 0.00633 59 23 O 1S 0.00762 -0.00612 -0.00854 0.00427 0.00442 60 1PX -0.10326 0.14831 -0.05289 -0.08667 0.02269 61 1PY 0.01169 -0.03425 0.01146 0.01415 -0.01385 62 1PZ 0.04976 -0.07632 0.02560 -0.01659 -0.01185 26 27 28 29 30 26 1PX 0.93198 27 1PY -0.02530 0.95091 28 1PZ 0.02256 0.02276 1.02718 29 11 H 1S -0.04973 0.00732 -0.03153 0.87665 30 12 H 1S 0.00271 0.06986 0.00086 0.00829 0.87665 31 13 C 1S -0.01600 0.00907 -0.01514 -0.03013 0.04082 32 1PX -0.00494 -0.00523 -0.02973 -0.00258 0.00101 33 1PY 0.01309 -0.00150 0.01711 0.01796 0.05573 34 1PZ 0.03486 -0.01949 0.01708 0.04597 0.00154 35 14 H 1S 0.03656 -0.01442 0.02403 -0.02248 -0.02446 36 15 C 1S -0.00773 -0.00996 -0.00504 0.04081 -0.03013 37 1PX 0.06612 -0.03606 0.06398 0.00082 -0.00260 38 1PY 0.00689 -0.00577 0.00136 -0.05572 -0.01797 39 1PZ 0.00705 0.01285 0.00755 0.00149 0.04594 40 16 H 1S 0.00112 0.00476 0.00090 -0.02446 -0.02250 41 17 H 1S 0.05745 -0.29442 -0.77134 -0.00873 -0.01343 42 18 H 1S 0.00607 -0.04707 -0.00459 -0.01341 -0.00869 43 19 O 1S 0.01316 -0.01489 -0.00494 -0.00048 -0.00048 44 1PX 0.12680 0.01903 -0.06605 0.00302 0.00302 45 1PY -0.08366 -0.03208 0.04123 -0.00418 0.00418 46 1PZ -0.05551 -0.01090 0.00633 0.00032 0.00032 47 20 C 1S -0.47731 -0.14339 0.22223 -0.00529 -0.00826 48 1PX -0.45590 -0.17627 0.27606 -0.00882 -0.00945 49 1PY -0.13700 0.05321 0.06343 -0.00408 0.00115 50 1PZ 0.24889 0.07555 0.04135 0.00250 0.00577 51 21 O 1S -0.00612 0.00853 0.00428 0.00113 0.00101 52 1PX 0.14832 0.05294 -0.08675 0.01015 0.00833 53 1PY 0.03424 0.01146 -0.01415 -0.00276 0.00507 54 1PZ -0.07632 -0.02561 -0.01656 0.00292 -0.00453 55 22 C 1S 0.01692 -0.02937 -0.01051 -0.00827 -0.00530 56 1PX -0.00745 -0.05074 0.00210 -0.00946 -0.00883 57 1PY -0.00773 -0.02455 0.00571 -0.00115 0.00408 58 1PZ 0.00322 0.02169 -0.00247 0.00577 0.00250 59 23 O 1S -0.00082 0.00902 0.00046 0.00101 0.00113 60 1PX 0.00767 0.05563 -0.00244 0.00834 0.01016 61 1PY -0.00660 -0.03399 0.00176 -0.00507 0.00276 62 1PZ -0.00264 -0.02483 0.00237 -0.00452 0.00293 31 32 33 34 35 31 13 C 1S 1.23829 32 1PX -0.00454 1.00744 33 1PY -0.05537 0.00328 0.95095 34 1PZ 0.04846 0.00526 -0.03234 0.97059 35 14 H 1S 0.57035 -0.03333 -0.46096 0.63536 0.84904 36 15 C 1S 0.30424 0.00001 0.49270 0.01223 -0.04789 37 1PX -0.00097 0.96714 -0.00163 0.04352 -0.00157 38 1PY -0.49274 0.00020 -0.62041 -0.02139 0.07417 39 1PZ 0.01176 0.04333 0.02067 0.14473 -0.00047 40 16 H 1S -0.04788 -0.00186 -0.07415 -0.00055 -0.01677 41 17 H 1S 0.04044 0.00918 -0.02670 -0.05606 -0.01550 42 18 H 1S 0.00277 -0.03164 -0.00128 -0.00473 0.00908 43 19 O 1S -0.00027 0.00354 -0.00067 0.00007 0.00043 44 1PX 0.00010 0.00962 -0.00276 -0.00295 0.00071 45 1PY -0.00130 0.00702 0.00037 0.00177 -0.00059 46 1PZ -0.00049 0.00078 0.00125 -0.00217 -0.00325 47 20 C 1S -0.00537 -0.00004 0.00358 0.00750 0.00424 48 1PX -0.00449 0.00043 0.00302 0.01011 0.00580 49 1PY -0.00146 -0.00237 0.00305 0.00190 -0.00002 50 1PZ 0.00537 -0.02257 -0.00226 0.00145 0.00710 51 21 O 1S -0.00031 0.00053 0.00051 -0.00021 0.00004 52 1PX 0.00170 -0.00072 -0.00088 -0.00687 -0.00422 53 1PY -0.00025 0.00230 0.00021 -0.00113 -0.00061 54 1PZ -0.00287 0.01001 0.00010 -0.00351 -0.00670 55 22 C 1S 0.00182 -0.00348 0.00051 -0.00189 0.00015 56 1PX 0.00134 0.00136 0.00014 -0.00112 -0.00022 57 1PY -0.00107 0.00542 -0.00098 0.00078 0.00008 58 1PZ -0.00051 0.00049 0.00001 -0.00004 -0.00070 59 23 O 1S -0.00005 -0.00007 0.00014 0.00018 0.00004 60 1PX -0.00064 0.00082 0.00032 0.00106 0.00039 61 1PY 0.00053 -0.00329 -0.00045 -0.00106 -0.00045 62 1PZ 0.00131 0.00099 0.00037 -0.00077 0.00056 36 37 38 39 40 36 15 C 1S 1.23825 37 1PX -0.00420 1.00743 38 1PY 0.05532 -0.00347 0.95089 39 1PZ 0.04853 0.00525 0.03232 0.97065 40 16 H 1S 0.57031 -0.03324 0.46036 0.63584 0.84907 41 17 H 1S 0.00275 -0.03168 0.00131 -0.00472 0.00910 42 18 H 1S 0.04043 0.00916 0.02673 -0.05601 -0.01550 43 19 O 1S -0.00027 0.00355 0.00067 0.00007 0.00043 44 1PX 0.00010 0.00962 0.00275 -0.00293 0.00071 45 1PY 0.00129 -0.00702 0.00037 -0.00176 0.00060 46 1PZ -0.00048 0.00081 -0.00124 -0.00218 -0.00325 47 20 C 1S 0.00182 -0.00345 -0.00050 -0.00189 0.00014 48 1PX 0.00134 0.00137 -0.00014 -0.00112 -0.00023 49 1PY 0.00106 -0.00542 -0.00098 -0.00078 -0.00008 50 1PZ -0.00051 0.00042 -0.00001 -0.00005 -0.00070 51 21 O 1S -0.00005 -0.00007 -0.00014 0.00018 0.00004 52 1PX -0.00064 0.00085 -0.00032 0.00107 0.00039 53 1PY -0.00053 0.00330 -0.00045 0.00107 0.00045 54 1PZ 0.00130 0.00109 -0.00036 -0.00077 0.00056 55 22 C 1S -0.00535 0.00001 -0.00358 0.00746 0.00422 56 1PX -0.00448 0.00051 -0.00302 0.01008 0.00578 57 1PY 0.00145 0.00237 0.00304 -0.00189 0.00002 58 1PZ 0.00532 -0.02248 0.00225 0.00150 0.00711 59 23 O 1S -0.00031 0.00053 -0.00051 -0.00021 0.00004 60 1PX 0.00170 -0.00075 0.00089 -0.00686 -0.00421 61 1PY 0.00025 -0.00230 0.00021 0.00113 0.00060 62 1PZ -0.00284 0.00999 -0.00010 -0.00353 -0.00671 41 42 43 44 45 41 17 H 1S 0.85977 42 18 H 1S -0.03018 0.85975 43 19 O 1S 0.00965 0.00966 1.87793 44 1PX 0.04667 0.04669 -0.24335 1.43282 45 1PY -0.03610 0.03614 -0.00001 -0.00001 1.18737 46 1PZ 0.01768 0.01766 0.09342 0.13979 0.00002 47 20 C 1S -0.03469 0.03479 0.10540 0.26714 -0.33773 48 1PX -0.05619 0.03476 -0.14633 -0.11062 0.36069 49 1PY -0.02647 0.00868 0.18277 0.42920 -0.41967 50 1PZ -0.04847 -0.00218 0.05719 0.18041 -0.14025 51 21 O 1S -0.00041 -0.00043 -0.00150 0.01713 0.01432 52 1PX 0.03863 -0.02025 0.05734 0.07302 -0.09247 53 1PY 0.00734 -0.00057 -0.08383 -0.12033 0.13722 54 1PZ 0.07488 -0.00164 -0.02171 -0.11907 0.03502 55 22 C 1S 0.03474 -0.03469 0.10541 0.26714 0.33778 56 1PX 0.03471 -0.05617 -0.14632 -0.11062 -0.36071 57 1PY -0.00867 0.02650 -0.18277 -0.42917 -0.41972 58 1PZ -0.00215 -0.04845 0.05718 0.18035 0.14020 59 23 O 1S -0.00043 -0.00041 -0.00150 0.01713 -0.01431 60 1PX -0.02022 0.03860 0.05735 0.07304 0.09252 61 1PY 0.00058 -0.00734 0.08381 0.12031 0.13723 62 1PZ -0.00165 0.07488 -0.02170 -0.11903 -0.03500 46 47 48 49 50 46 1PZ 1.74723 47 20 C 1S -0.10201 1.24857 48 1PX 0.18024 0.06126 0.85567 49 1PY -0.16393 -0.00176 0.04490 0.83739 50 1PZ 0.27956 -0.02649 -0.05138 -0.01938 0.75135 51 21 O 1S -0.00711 0.14057 -0.12536 -0.23387 0.05145 52 1PX -0.12141 0.23558 0.23053 -0.46151 0.26120 53 1PY 0.04482 0.51351 -0.44814 -0.45561 0.18262 54 1PZ -0.18578 -0.09490 0.25971 0.18868 0.77076 55 22 C 1S -0.10204 -0.00935 -0.02621 0.00669 0.01058 56 1PX 0.18020 -0.02622 -0.03544 0.01310 0.02637 57 1PY 0.16391 -0.00669 -0.01310 -0.00457 0.00411 58 1PZ 0.27958 0.01058 0.02637 -0.00411 0.02237 59 23 O 1S -0.00712 0.00321 -0.00181 0.00699 0.00071 60 1PX -0.12140 0.00510 0.02248 -0.00508 -0.03131 61 1PY -0.04477 -0.05428 0.05278 -0.07428 -0.01978 62 1PZ -0.18579 -0.00267 -0.03031 0.00008 -0.04615 51 52 53 54 55 51 21 O 1S 1.91059 52 1PX -0.12358 1.64283 53 1PY -0.24359 -0.29477 1.26961 54 1PZ 0.04954 -0.10113 0.11858 1.43196 55 22 C 1S 0.00321 0.00510 0.05429 -0.00266 1.24851 56 1PX -0.00181 0.02248 -0.05279 -0.03031 0.06121 57 1PY -0.00699 0.00508 -0.07429 -0.00009 0.00175 58 1PZ 0.00071 -0.03131 0.01979 -0.04615 -0.02649 59 23 O 1S 0.00070 0.00371 -0.00258 -0.00143 0.14057 60 1PX 0.00371 0.00141 0.02552 0.02421 0.23544 61 1PY 0.00258 -0.02551 0.06006 0.00878 -0.51354 62 1PZ -0.00143 0.02422 -0.00878 0.05529 -0.09500 56 57 58 59 60 56 1PX 0.85568 57 1PY -0.04489 0.83740 58 1PZ -0.05136 0.01937 0.75136 59 23 O 1S -0.12533 0.23389 0.05148 1.91059 60 1PX 0.23056 0.46138 0.26120 -0.12353 1.64301 61 1PY 0.44806 -0.45570 -0.18277 0.24361 0.29468 62 1PZ 0.25968 -0.18876 0.77078 0.04955 -0.10111 61 62 61 1PY 1.26951 62 1PZ -0.11860 1.43189 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.22482 2 1PX 0.00000 0.97058 3 1PY 0.00000 0.00000 0.95146 4 1PZ 0.00000 0.00000 0.00000 1.00915 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.20811 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92084 7 1PY 0.00000 1.00961 8 1PZ 0.00000 0.00000 0.92878 9 3 C 1S 0.00000 0.00000 0.00000 1.20813 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92082 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.00960 12 1PZ 0.00000 0.92881 13 4 C 1S 0.00000 0.00000 1.22483 14 1PX 0.00000 0.00000 0.00000 0.97052 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95142 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00922 17 5 H 1S 0.00000 0.91312 18 6 H 1S 0.00000 0.00000 0.90258 19 7 H 1S 0.00000 0.00000 0.00000 0.91310 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.90258 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.22751 22 1PX 0.00000 0.93197 23 1PY 0.00000 0.00000 0.95094 24 1PZ 0.00000 0.00000 0.00000 1.02723 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.22752 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.93198 27 1PY 0.00000 0.95091 28 1PZ 0.00000 0.00000 1.02718 29 11 H 1S 0.00000 0.00000 0.00000 0.87665 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87665 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.23829 32 1PX 0.00000 1.00744 33 1PY 0.00000 0.00000 0.95095 34 1PZ 0.00000 0.00000 0.00000 0.97059 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.84904 36 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 C 1S 1.23825 37 1PX 0.00000 1.00743 38 1PY 0.00000 0.00000 0.95089 39 1PZ 0.00000 0.00000 0.00000 0.97065 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84907 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.85977 42 18 H 1S 0.00000 0.85975 43 19 O 1S 0.00000 0.00000 1.87793 44 1PX 0.00000 0.00000 0.00000 1.43282 45 1PY 0.00000 0.00000 0.00000 0.00000 1.18737 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.74723 47 20 C 1S 0.00000 1.24857 48 1PX 0.00000 0.00000 0.85567 49 1PY 0.00000 0.00000 0.00000 0.83739 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.75135 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 O 1S 1.91059 52 1PX 0.00000 1.64283 53 1PY 0.00000 0.00000 1.26961 54 1PZ 0.00000 0.00000 0.00000 1.43196 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 1.24851 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 0.85568 57 1PY 0.00000 0.83740 58 1PZ 0.00000 0.00000 0.75136 59 23 O 1S 0.00000 0.00000 0.00000 1.91059 60 1PX 0.00000 0.00000 0.00000 0.00000 1.64301 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 1PY 1.26951 62 1PZ 0.00000 1.43189 Gross orbital populations: 1 1 1 C 1S 1.22482 2 1PX 0.97058 3 1PY 0.95146 4 1PZ 1.00915 5 2 C 1S 1.20811 6 1PX 0.92084 7 1PY 1.00961 8 1PZ 0.92878 9 3 C 1S 1.20813 10 1PX 0.92082 11 1PY 1.00960 12 1PZ 0.92881 13 4 C 1S 1.22483 14 1PX 0.97052 15 1PY 0.95142 16 1PZ 1.00922 17 5 H 1S 0.91312 18 6 H 1S 0.90258 19 7 H 1S 0.91310 20 8 H 1S 0.90258 21 9 C 1S 1.22751 22 1PX 0.93197 23 1PY 0.95094 24 1PZ 1.02723 25 10 C 1S 1.22752 26 1PX 0.93198 27 1PY 0.95091 28 1PZ 1.02718 29 11 H 1S 0.87665 30 12 H 1S 0.87665 31 13 C 1S 1.23829 32 1PX 1.00744 33 1PY 0.95095 34 1PZ 0.97059 35 14 H 1S 0.84904 36 15 C 1S 1.23825 37 1PX 1.00743 38 1PY 0.95089 39 1PZ 0.97065 40 16 H 1S 0.84907 41 17 H 1S 0.85977 42 18 H 1S 0.85975 43 19 O 1S 1.87793 44 1PX 1.43282 45 1PY 1.18737 46 1PZ 1.74723 47 20 C 1S 1.24857 48 1PX 0.85567 49 1PY 0.83739 50 1PZ 0.75135 51 21 O 1S 1.91059 52 1PX 1.64283 53 1PY 1.26961 54 1PZ 1.43196 55 22 C 1S 1.24851 56 1PX 0.85568 57 1PY 0.83740 58 1PZ 0.75136 59 23 O 1S 1.91059 60 1PX 1.64301 61 1PY 1.26951 62 1PZ 1.43189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067342 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155992 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.913117 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902579 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902577 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137654 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.137587 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876651 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876648 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.167264 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849041 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.167213 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849068 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859772 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859747 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.245348 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692980 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254992 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.692954 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255007 Mulliken charges: 1 1 C -0.156009 2 C -0.067342 3 C -0.067355 4 C -0.155992 5 H 0.086883 6 H 0.097421 7 H 0.086898 8 H 0.097423 9 C -0.137654 10 C -0.137587 11 H 0.123349 12 H 0.123352 13 C -0.167264 14 H 0.150959 15 C -0.167213 16 H 0.150932 17 H 0.140228 18 H 0.140253 19 O -0.245348 20 C 0.307020 21 O -0.254992 22 C 0.307046 23 O -0.255007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028295 2 C 0.056010 3 C 0.055995 4 C 0.028329 9 C 0.002599 10 C 0.002641 13 C -0.016306 15 C -0.016281 19 O -0.245348 20 C 0.307020 21 O -0.254992 22 C 0.307046 23 O -0.255007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2976 Y= 0.0000 Z= -1.7622 Tot= 5.5830 N-N= 4.731085605707D+02 E-N=-8.479011617388D+02 KE=-4.736048359864D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.590845 -1.441312 2 O -1.484137 -1.312628 3 O -1.451551 -1.221400 4 O -1.371978 -1.140633 5 O -1.214843 -1.106024 6 O -1.211194 -1.130428 7 O -1.180150 -1.106431 8 O -0.976769 -0.885466 9 O -0.899191 -0.833361 10 O -0.860862 -0.781255 11 O -0.848598 -0.809062 12 O -0.799062 -0.741447 13 O -0.692726 -0.659419 14 O -0.684669 -0.642584 15 O -0.665319 -0.608995 16 O -0.649273 -0.603175 17 O -0.627988 -0.593479 18 O -0.602563 -0.558819 19 O -0.585890 -0.545470 20 O -0.564767 -0.525203 21 O -0.555618 -0.506584 22 O -0.548560 -0.515564 23 O -0.533225 -0.517011 24 O -0.512558 -0.513084 25 O -0.512411 -0.484285 26 O -0.510305 -0.479473 27 O -0.480474 -0.484114 28 O -0.461339 -0.450368 29 O -0.457915 -0.420703 30 O -0.443622 -0.436000 31 O -0.426814 -0.398072 32 O -0.424659 -0.442978 33 O -0.420963 -0.390874 34 O -0.387068 -0.394543 35 V 0.010780 -0.259443 36 V 0.019551 -0.278664 37 V 0.036458 -0.245184 38 V 0.056744 -0.247723 39 V 0.078290 -0.237311 40 V 0.090203 -0.243565 41 V 0.093321 -0.208917 42 V 0.099959 -0.241519 43 V 0.115053 -0.221367 44 V 0.119677 -0.264442 45 V 0.123682 -0.241947 46 V 0.124564 -0.284788 47 V 0.125549 -0.243271 48 V 0.129752 -0.225676 49 V 0.135125 -0.276684 50 V 0.138074 -0.287328 51 V 0.144475 -0.255162 52 V 0.146220 -0.227526 53 V 0.155561 -0.234858 54 V 0.156880 -0.243873 55 V 0.160539 -0.271215 56 V 0.163859 -0.244637 57 V 0.165167 -0.259295 58 V 0.181784 -0.201327 59 V 0.189973 -0.104845 60 V 0.195068 -0.176898 61 V 0.221945 -0.079112 62 V 0.226070 -0.087578 Total kinetic energy from orbitals=-4.736048359864D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RAM1|ZDO|C10H10O3|AM5713|04-Feb-20 16|0||# opt am1 geom=connectivity gfprint integral=grid=ultrafine pop= full||Endo_Product_AM1_Opt_Min||0,1|C,-4.3846427406,0.410096116,-0.002 7282983|C,-2.8970620547,0.0596988014,0.1602295378|C,-3.1858834107,2.61 48424582,-0.0427692414|C,-4.5555747614,1.9220132348,-0.1223186049|H,-4 .7916543867,-0.1017974339,-0.9111916382|H,-4.947732124,0.0249810161,0. 8846363131|H,-5.0506594971,2.1833642676,-1.0915717453|H,-5.2051480563, 2.3054919974,0.7047390893|C,-2.1883938111,0.5594930266,-1.1073658302|C ,-2.3616151949,2.0934902074,-1.229047835|H,-3.2880796355,3.7269811424, -0.0989769938|H,-2.7488726536,-1.0421674642,0.2801055335|C,-2.52890029 99,2.1668071448,1.2324114681|H,-2.2264516089,2.909686681,1.9759567485| C,-2.3791811696,0.8353784965,1.3384057657|H,-1.9325470593,0.3034149348 ,2.1832815963|H,-2.868017041,2.3716061695,-2.1900680984|H,-2.604385331 7,0.0297566134,-2.0038325648|O,-0.0182822716,1.5798396844,-1.186898812 3|C,-0.9463054107,2.6229309314,-1.2544009368|O,-0.4774714854,3.7453747 349,-1.3445288332|C,-0.6908660004,0.3595490192,-1.0756021208|O,0.01630 82949,-0.6313081293,-0.9986794586||Version=EM64W-G09RevD.01|State=1-A| HF=-0.1601703|RMSD=2.522e-009|RMSF=7.413e-005|Dipole=-2.1779497,-0.232 7423,0.1646814|PG=C01 [X(C10H10O3)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 14:13:11 2016.