Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3068. 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 09-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity pop=full gfprint --------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99431 0.71987 1.45763 C -1.25176 1.36755 0.21734 C -1.25173 -1.36765 0.21713 C -0.99388 -0.72013 1.4575 H -0.94794 1.31513 2.34089 H -0.9473 -1.3155 2.34067 C 0.28075 0.69638 -0.87854 H 0.0267 1.18198 -1.79317 C 0.28083 -0.69639 -0.87863 H 0.02699 -1.18195 -1.79329 H -1.06468 -2.40718 0.12856 H -1.0647 2.40709 0.1289 C -2.35407 -0.76319 -0.57784 H -2.41665 -1.15358 -1.62495 H -3.24187 -1.15127 -0.01749 C -2.35415 0.76322 -0.57766 H -2.417 1.1539 -1.62464 H -3.24187 1.15103 -0.01699 O 2.2054 0.00003 0.10817 C 1.4538 1.14256 -0.18279 O 2.00178 2.2093 0.03982 C 1.45382 -1.14245 -0.18274 O 2.00189 -2.20911 0.0399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4227 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.44 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0661 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.0 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0599 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4874 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4228 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.0 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0599 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4875 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0661 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0662 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3928 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.435 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0662 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.435 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1193 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1193 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5264 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1193 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1193 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.3982 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.3981 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2197 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2197 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.079 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.4208 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.9449 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 100.7341 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.1622 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 114.5255 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.5215 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.9724 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 118.9911 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 100.7205 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.1582 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 114.5381 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.5201 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.9712 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 118.991 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.0739 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.9443 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 118.421 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 97.7363 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6126 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 104.8552 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 117.0897 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 117.9741 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.1142 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6062 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 97.7429 calculate D2E/DX2 analytically ! ! A27 A(3,9,22) 104.8541 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 117.0935 calculate D2E/DX2 analytically ! ! A29 A(7,9,22) 108.1114 calculate D2E/DX2 analytically ! ! A30 A(10,9,22) 117.9736 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 113.5596 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 100.3325 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.9756 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.6429 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4197 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.2804 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.9732 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 113.5628 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 100.3292 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4227 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.2785 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.6436 calculate D2E/DX2 analytically ! ! A43 A(20,19,22) 109.6011 calculate D2E/DX2 analytically ! ! A44 A(7,20,19) 106.6336 calculate D2E/DX2 analytically ! ! A45 A(7,20,21) 136.6912 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 115.796 calculate D2E/DX2 analytically ! ! A47 A(9,22,19) 106.6372 calculate D2E/DX2 analytically ! ! A48 A(9,22,23) 136.6916 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 115.7903 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -61.2591 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -167.4295 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 42.7253 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 126.9444 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 20.7741 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -129.0712 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0351 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -171.2902 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 171.2642 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0091 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 178.417 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.9863 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -59.862 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.5842 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.9851 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) 62.1368 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.4702 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.9605 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) -176.8087 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -41.3747 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -169.0041 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 76.4389 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 64.3264 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -63.303 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -177.86 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 168.7249 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 41.0955 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -73.4616 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 61.3091 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -126.9361 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 167.4678 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -20.7774 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -42.6708 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 129.084 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.0 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -178.436 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,22) 59.8413 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.9902 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.5739 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,22) -62.1488 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.9562 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.4798 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,22) 176.7975 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 168.9749 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -76.4684 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 41.3505 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 63.2863 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 177.8431 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -64.3381 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -41.1098 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 73.4469 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -168.7342 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0029 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 110.0552 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,22) -113.7521 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -110.0432 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0091 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,22) 136.2018 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) 113.7641 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) -136.1836 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,22) 0.0091 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,19) 122.5809 calculate D2E/DX2 analytically ! ! D63 D(2,7,20,21) -69.166 calculate D2E/DX2 analytically ! ! D64 D(8,7,20,19) -130.0473 calculate D2E/DX2 analytically ! ! D65 D(8,7,20,21) 38.2058 calculate D2E/DX2 analytically ! ! D66 D(9,7,20,19) 5.6997 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,21) 173.9528 calculate D2E/DX2 analytically ! ! D68 D(3,9,22,19) -122.5867 calculate D2E/DX2 analytically ! ! D69 D(3,9,22,23) 69.1716 calculate D2E/DX2 analytically ! ! D70 D(7,9,22,19) -5.7148 calculate D2E/DX2 analytically ! ! D71 D(7,9,22,23) -173.9565 calculate D2E/DX2 analytically ! ! D72 D(10,9,22,19) 130.0344 calculate D2E/DX2 analytically ! ! D73 D(10,9,22,23) -38.2073 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0072 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 129.2353 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -111.9242 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -129.2159 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0123 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.8527 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 111.9452 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.8267 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0138 calculate D2E/DX2 analytically ! ! D83 D(22,19,20,7) -9.4346 calculate D2E/DX2 analytically ! ! D84 D(22,19,20,21) 179.4882 calculate D2E/DX2 analytically ! ! D85 D(20,19,22,9) 9.4405 calculate D2E/DX2 analytically ! ! D86 D(20,19,22,23) -179.4905 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994310 0.719872 1.457630 2 6 0 -1.251761 1.367550 0.217336 3 6 0 -1.251728 -1.367652 0.217134 4 6 0 -0.993880 -0.720128 1.457500 5 1 0 -0.947942 1.315127 2.340890 6 1 0 -0.947296 -1.315505 2.340668 7 6 0 0.280750 0.696384 -0.878541 8 1 0 0.026696 1.181978 -1.793165 9 6 0 0.280826 -0.696394 -0.878627 10 1 0 0.026987 -1.181954 -1.793294 11 1 0 -1.064676 -2.407183 0.128562 12 1 0 -1.064700 2.407094 0.128905 13 6 0 -2.354071 -0.763193 -0.577844 14 1 0 -2.416655 -1.153576 -1.624952 15 1 0 -3.241866 -1.151267 -0.017490 16 6 0 -2.354153 0.763222 -0.577660 17 1 0 -2.417002 1.153904 -1.624638 18 1 0 -3.241873 1.151031 -0.016988 19 8 0 2.205401 0.000030 0.108166 20 6 0 1.453799 1.142561 -0.182793 21 8 0 2.001777 2.209301 0.039824 22 6 0 1.453821 -1.142455 -0.182742 23 8 0 2.001893 -2.209112 0.039903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422707 0.000000 3 C 2.441895 2.735202 0.000000 4 C 1.440000 2.441907 1.422772 0.000000 5 H 1.066127 2.145818 3.435102 2.219178 0.000000 6 H 2.219173 3.435116 2.145879 1.066129 2.630632 7 C 2.661582 2.000000 2.794501 3.014676 3.501037 8 H 3.438555 2.389771 3.489454 3.902103 4.249478 9 C 3.014941 2.794606 2.000000 2.661377 3.990160 10 H 3.902371 3.489671 2.389857 3.438476 4.927208 11 H 3.398506 3.780409 1.059933 2.148777 4.331699 12 H 2.148763 1.059936 3.780407 3.398485 2.469596 13 C 2.862095 2.527344 1.487454 2.448387 3.849107 14 H 3.877523 3.332729 2.190015 3.422525 4.896888 15 H 3.275462 3.218711 2.015570 2.723035 4.111830 16 C 2.448154 1.487448 2.527383 2.862263 3.286330 17 H 3.422398 2.190046 3.332902 3.877737 4.231967 18 H 2.722488 2.015524 3.218580 3.275489 3.293727 19 O 3.546459 3.719408 3.719431 3.546086 4.081434 20 C 2.977060 2.744226 3.712275 3.485872 3.488139 21 O 3.633883 3.365348 4.838525 4.423271 3.846466 22 C 3.486033 3.712191 2.744196 2.976574 4.263437 23 O 4.423361 4.838415 3.365340 3.633361 5.139682 6 7 8 9 10 6 H 0.000000 7 C 3.989875 0.000000 8 H 4.926933 1.066247 0.000000 9 C 3.500777 1.392778 2.104577 0.000000 10 H 4.249319 2.104596 2.363933 1.066218 0.000000 11 H 2.469606 3.529385 4.214998 2.398250 2.527142 12 H 4.331677 2.398272 2.527134 3.529475 4.215198 13 C 3.286606 3.027055 3.305866 2.652850 2.705941 14 H 4.232184 3.354917 3.384239 2.835916 2.449598 15 H 3.294379 4.069895 4.390963 3.654836 3.720192 16 C 3.849285 2.652868 2.705782 3.027239 3.306253 17 H 4.897108 2.836168 2.449664 3.355356 3.384932 18 H 4.111865 3.654839 3.720123 4.069989 4.391302 19 O 4.080955 2.272176 3.123911 2.272170 3.123800 20 C 4.263238 1.434986 2.152086 2.289499 3.167472 21 O 5.139570 2.468653 2.883780 3.499755 4.331366 22 C 3.487537 2.289445 3.167513 1.434972 2.152044 23 O 3.845747 3.499683 4.331401 2.468620 2.883733 11 12 13 14 15 11 H 0.000000 12 H 4.814277 0.000000 13 C 2.205505 3.494667 0.000000 14 H 2.544443 4.193110 1.119263 0.000000 15 H 2.517700 4.174137 1.119276 1.806907 0.000000 16 C 3.494707 2.205502 1.526416 2.185141 2.183368 17 H 4.193309 2.544429 2.185177 2.307480 2.928675 18 H 4.173999 2.517750 2.183348 2.928780 2.302298 19 O 4.060602 4.060535 4.673532 5.069310 5.569021 20 C 4.363524 2.835319 4.276428 4.725725 5.228599 21 O 5.542828 3.074140 5.309487 5.796806 6.228363 22 C 2.835362 4.363413 3.847075 4.130457 4.698603 23 O 3.074238 5.542677 4.631060 4.838333 5.349705 16 17 18 19 20 16 C 0.000000 17 H 1.119260 0.000000 18 H 1.119284 1.806919 0.000000 19 O 4.673581 5.069580 5.568955 0.000000 20 C 3.847118 4.130636 4.698606 1.398191 0.000000 21 O 4.631043 4.838379 5.349676 2.219688 1.219743 22 C 4.276475 4.726055 5.228489 1.398131 2.285016 23 O 5.309548 5.797172 6.228233 2.219545 3.403485 21 22 23 21 O 0.000000 22 C 3.403536 0.000000 23 O 4.418413 1.219717 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 -1.024104 0.719872 1.436853 2 6 0 -1.255968 1.367551 0.191523 3 6 0 -1.255933 -1.367651 0.191321 4 6 0 -1.023673 -0.720128 1.436732 5 1 0 -0.995928 1.315127 2.320881 6 1 0 -0.995280 -1.315505 2.320672 7 6 0 0.298776 0.696384 -0.872575 8 1 0 0.063604 1.181979 -1.792236 9 6 0 0.298852 -0.696394 -0.872660 10 1 0 0.063895 -1.181954 -1.792359 11 1 0 -1.067099 -2.407182 0.106618 12 1 0 -1.067125 2.407095 0.106961 13 6 0 -2.341678 -0.763191 -0.626181 14 1 0 -2.382694 -1.153574 -1.674355 15 1 0 -3.240820 -1.151264 -0.084221 16 6 0 -2.341763 0.763225 -0.625998 17 1 0 -2.383046 1.153906 -1.674048 18 1 0 -3.240836 1.151034 -0.083719 19 8 0 2.202707 0.000028 0.153542 20 6 0 1.457255 1.142559 -0.152827 21 8 0 2.000535 2.209299 0.081023 22 6 0 1.457274 -1.142456 -0.152777 23 8 0 2.000646 -2.209113 0.081103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2763601 0.8547507 0.6456130 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.935275653452 1.360361447856 2.715258592517 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 -2.373436283029 2.584297261551 0.361926409266 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 -2.373370282999 -2.584486022294 0.361543682635 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 -1.934461170260 -1.360844051809 2.715029466223 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 -1.882030420151 2.485229702129 4.385829636861 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 -1.880806149529 -2.485944127275 4.385433823155 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 C7 Shell 7 SP 6 bf 19 - 22 0.564603921136 1.315974758134 -1.648928444554 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 H8 Shell 8 S 6 bf 23 - 23 0.120194707517 2.233616326296 -3.386834272338 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 24 - 27 0.564749117555 -1.315993469944 -1.649088171270 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 H10 Shell 10 S 6 bf 28 - 28 0.120744883974 -2.233568979160 -3.387068147420 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 H11 Shell 11 S 6 bf 29 - 29 -2.016524609531 -4.548915569827 0.201478313248 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 -2.016574812791 4.548750394885 0.202127386209 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 -4.425129408461 -1.442222310208 -1.183310194757 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 -4.502638665989 -2.179938130113 -3.164072957779 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 H15 Shell 15 S 6 bf 36 - 36 -6.124262888192 -2.175573945730 -0.159154196663 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 C16 Shell 16 SP 6 bf 37 - 40 -4.425290302998 1.442285384422 -1.182965238181 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 H17 Shell 17 S 6 bf 41 - 41 -4.503304055506 2.180567032842 -3.163491367457 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 -6.124291977742 2.175139430519 -0.158205261370 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 4.162512431591 0.000052257552 0.290152184648 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 2.753812455373 2.159124401605 -0.288801256706 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 3.780463851157 4.174970509533 0.153111259757 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 2.753848356150 -2.158929216246 -0.288706330591 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 3.780672403984 -4.174619171205 0.153262300102 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 469.9825662520 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) = -0.276982297060E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.33D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.56D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.40D-06 Max=9.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.41D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=3.92D-08 Max=4.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=7.55D-09 Max=1.27D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.64D-09 Max=2.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.58028 -1.46784 -1.44240 -1.36779 -1.24323 Alpha occ. eigenvalues -- -1.20335 -1.17725 -0.99058 -0.89043 -0.87945 Alpha occ. eigenvalues -- -0.83491 -0.81340 -0.68654 -0.66909 -0.66412 Alpha occ. eigenvalues -- -0.65059 -0.62878 -0.59752 -0.58751 -0.56861 Alpha occ. eigenvalues -- -0.55428 -0.54479 -0.53547 -0.53514 -0.53220 Alpha occ. eigenvalues -- -0.48871 -0.47577 -0.46561 -0.44905 -0.44343 Alpha occ. eigenvalues -- -0.42630 -0.42130 -0.36689 -0.36206 Alpha virt. eigenvalues -- -0.02633 -0.00887 0.01744 0.05893 0.06657 Alpha virt. eigenvalues -- 0.08119 0.10653 0.11125 0.11356 0.11669 Alpha virt. eigenvalues -- 0.11755 0.12627 0.13364 0.13529 0.13891 Alpha virt. eigenvalues -- 0.14591 0.14700 0.15197 0.15203 0.15686 Alpha virt. eigenvalues -- 0.15883 0.15987 0.16836 0.17505 0.18718 Alpha virt. eigenvalues -- 0.20280 0.23305 0.23712 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.58028 -1.46784 -1.44240 -1.36779 -1.24323 1 1 C 1S 0.14155 0.29784 0.01564 0.05010 0.12980 2 1PX 0.00064 -0.02918 0.00246 -0.00813 -0.02987 3 1PY -0.01961 -0.04269 0.00939 -0.00507 -0.02360 4 1PZ -0.04908 -0.08327 -0.00768 -0.00946 -0.00531 5 2 C 1S 0.16731 0.32099 0.03589 0.04827 0.06541 6 1PX 0.01357 -0.03913 0.01111 -0.01403 -0.07381 7 1PY -0.04513 -0.08443 0.00123 -0.00669 -0.01850 8 1PZ -0.00221 0.01613 -0.00189 0.00846 0.04263 9 3 C 1S 0.16731 0.32093 -0.03604 0.04825 0.06510 10 1PX 0.01358 -0.03912 -0.01109 -0.01402 -0.07379 11 1PY 0.04513 0.08443 0.00119 0.00669 0.01849 12 1PZ -0.00221 0.01613 0.00187 0.00846 0.04261 13 4 C 1S 0.14155 0.29779 -0.01579 0.05008 0.12962 14 1PX 0.00062 -0.02924 -0.00244 -0.00814 -0.02988 15 1PY 0.01962 0.04272 0.00937 0.00508 0.02369 16 1PZ -0.04908 -0.08324 0.00772 -0.00945 -0.00523 17 5 H 1S 0.03600 0.07903 0.00609 0.01544 0.04328 18 6 H 1S 0.03600 0.07901 -0.00614 0.01543 0.04322 19 7 C 1S 0.31887 0.06187 0.07869 -0.10050 -0.45224 20 1PX 0.06196 -0.08564 0.03786 -0.02659 -0.04068 21 1PY -0.06208 -0.01281 0.05223 0.06387 0.10549 22 1PZ 0.05391 0.00517 0.02276 -0.00375 0.01555 23 8 H 1S 0.09125 0.03114 0.03013 -0.02007 -0.15605 24 9 C 1S 0.31888 0.06182 -0.07864 -0.10051 -0.45232 25 1PX 0.06196 -0.08566 -0.03780 -0.02658 -0.04065 26 1PY 0.06207 0.01284 0.05224 -0.06386 -0.10544 27 1PZ 0.05393 0.00516 -0.02276 -0.00375 0.01551 28 10 H 1S 0.09126 0.03112 -0.03013 -0.02008 -0.15610 29 11 H 1S 0.05197 0.08893 -0.01885 0.01727 0.00882 30 12 H 1S 0.05197 0.08895 0.01881 0.01727 0.00894 31 13 C 1S 0.13050 0.32337 -0.01129 0.05650 0.15108 32 1PX 0.03499 0.05590 -0.00520 0.00384 -0.01314 33 1PY 0.01703 0.04421 0.00588 0.00711 0.02547 34 1PZ 0.02138 0.05330 -0.00248 0.01024 0.02881 35 14 H 1S 0.03980 0.09403 -0.00448 0.01559 0.03778 36 15 H 1S 0.04000 0.10799 -0.00394 0.02119 0.06469 37 16 C 1S 0.13050 0.32339 0.01113 0.05651 0.15123 38 1PX 0.03499 0.05591 0.00517 0.00384 -0.01309 39 1PY -0.01703 -0.04420 0.00591 -0.00711 -0.02540 40 1PZ 0.02137 0.05330 0.00245 0.01024 0.02884 41 17 H 1S 0.03979 0.09403 0.00443 0.01559 0.03784 42 18 H 1S 0.04000 0.10801 0.00388 0.02120 0.06476 43 19 O 1S 0.45968 -0.32256 0.00013 -0.39964 0.52897 44 1PX -0.13917 0.06024 -0.00003 0.09370 0.00233 45 1PY -0.00002 0.00005 0.12824 0.00000 -0.00001 46 1PZ -0.06085 0.02876 -0.00002 0.04227 0.01518 47 20 C 1S 0.36477 -0.17301 0.34071 0.07816 -0.06461 48 1PX 0.01113 -0.08554 0.08521 0.05797 0.18614 49 1PY -0.08546 0.00904 0.17092 0.29162 -0.02873 50 1PZ -0.00374 -0.02424 0.03305 0.03311 0.10993 51 21 O 1S 0.18366 -0.18211 0.53964 0.52637 0.04776 52 1PX -0.03710 0.01914 -0.08212 -0.07103 0.03050 53 1PY -0.08377 0.06601 -0.15726 -0.10525 -0.02097 54 1PZ -0.01760 0.01123 -0.03667 -0.02924 0.02027 55 22 C 1S 0.36485 -0.17321 -0.34055 0.07813 -0.06463 56 1PX 0.01115 -0.08561 -0.08519 0.05798 0.18619 57 1PY 0.08544 -0.00896 0.17096 -0.29162 0.02875 58 1PZ -0.00374 -0.02426 -0.03305 0.03312 0.10996 59 23 O 1S 0.18374 -0.18240 -0.53953 0.52634 0.04778 60 1PX -0.03712 0.01919 0.08212 -0.07104 0.03051 61 1PY 0.08380 -0.06610 -0.15721 0.10523 0.02098 62 1PZ -0.01761 0.01125 0.03667 -0.02925 0.02028 6 7 8 9 10 O O O O O Eigenvalues -- -1.20335 -1.17725 -0.99058 -0.89043 -0.87945 1 1 C 1S -0.23315 0.44304 -0.06022 -0.33072 -0.21389 2 1PX 0.02282 0.01545 0.02407 -0.00777 -0.01212 3 1PY -0.13457 -0.09445 -0.03456 -0.18566 0.19985 4 1PZ 0.09383 0.01080 0.01128 0.01303 -0.18902 5 2 C 1S -0.47603 0.04118 -0.08195 -0.05660 0.38917 6 1PX 0.02962 0.10014 0.08512 -0.15038 0.03557 7 1PY 0.00239 -0.01581 0.00304 -0.00086 0.11511 8 1PZ -0.01839 0.17333 -0.03080 -0.25465 -0.03113 9 3 C 1S 0.47610 0.04122 0.08196 0.05647 0.38920 10 1PX -0.02965 0.10016 -0.08511 0.15041 0.03563 11 1PY 0.00241 0.01579 0.00304 -0.00086 -0.11511 12 1PZ 0.01839 0.17333 0.03080 0.25464 -0.03106 13 4 C 1S 0.23322 0.44309 0.06025 0.33079 -0.21378 14 1PX -0.02285 0.01536 -0.02407 0.00779 -0.01207 15 1PY -0.13453 0.09443 -0.03452 -0.18560 -0.19988 16 1PZ -0.09384 0.01080 -0.01127 -0.01300 -0.18905 17 5 H 1S -0.09038 0.15822 -0.02882 -0.18958 -0.11705 18 6 H 1S 0.09040 0.15824 0.02883 0.18961 -0.11699 19 7 C 1S -0.12846 -0.02554 0.32564 0.03395 -0.00897 20 1PX 0.03017 0.01286 0.11058 -0.00201 -0.12291 21 1PY -0.07210 0.00721 0.16955 0.01795 0.04783 22 1PZ -0.02898 0.03609 0.03639 -0.02691 0.01628 23 8 H 1S -0.06193 -0.02976 0.14306 0.03824 0.01778 24 9 C 1S 0.12817 -0.02552 -0.32564 -0.03397 -0.00899 25 1PX -0.03022 0.01286 -0.11060 0.00205 -0.12292 26 1PY -0.07217 -0.00723 0.16953 0.01794 -0.04784 27 1PZ 0.02899 0.03610 -0.03639 0.02694 0.01628 28 10 H 1S 0.06183 -0.02975 -0.14307 -0.03827 0.01776 29 11 H 1S 0.18687 0.01131 0.01954 0.02721 0.23286 30 12 H 1S -0.18685 0.01129 -0.01953 -0.02728 0.23283 31 13 C 1S 0.25020 -0.41080 0.10730 -0.36012 -0.18050 32 1PX 0.06832 0.02445 0.00200 0.00969 0.15751 33 1PY -0.12616 -0.08018 -0.05216 0.16908 -0.15971 34 1PZ 0.05868 0.04019 0.02386 0.02616 0.08734 35 14 H 1S 0.08942 -0.16163 0.03729 -0.18970 -0.09080 36 15 H 1S 0.10326 -0.14141 0.05613 -0.16968 -0.09067 37 16 C 1S -0.25002 -0.41081 -0.10730 0.36023 -0.18037 38 1PX -0.06832 0.02444 -0.00199 -0.00977 0.15750 39 1PY -0.12618 0.08017 -0.05216 0.16901 0.15977 40 1PZ -0.05869 0.04021 -0.02388 -0.02617 0.08735 41 17 H 1S -0.08937 -0.16163 -0.03730 0.18976 -0.09074 42 18 H 1S -0.10320 -0.14140 -0.05613 0.16971 -0.09060 43 19 O 1S 0.00016 -0.02009 0.00001 -0.00002 0.11127 44 1PX 0.00001 -0.00440 0.00000 -0.00002 0.06060 45 1PY -0.00140 0.00000 0.23952 0.01759 0.00001 46 1PZ 0.00001 0.00530 0.00000 0.00000 0.04603 47 20 C 1S -0.03827 0.00379 0.35711 0.01656 -0.07367 48 1PX 0.06347 -0.01412 -0.11336 0.00704 0.01943 49 1PY 0.02480 -0.00095 -0.11713 -0.00626 0.02614 50 1PZ 0.02007 0.01002 -0.08232 -0.01681 0.04083 51 21 O 1S 0.08989 -0.00958 -0.29915 -0.01014 0.02596 52 1PX 0.00882 -0.00324 -0.05641 0.00215 0.00688 53 1PY -0.01023 0.00115 -0.08149 -0.00669 0.01779 54 1PZ 0.00138 0.00344 -0.03627 -0.00837 0.01681 55 22 C 1S 0.03821 0.00380 -0.35709 -0.01652 -0.07369 56 1PX -0.06336 -0.01414 0.11336 -0.00707 0.01943 57 1PY 0.02480 0.00096 -0.11712 -0.00626 -0.02614 58 1PZ -0.02000 0.01002 0.08235 0.01681 0.04083 59 23 O 1S -0.08984 -0.00961 0.29915 0.01011 0.02597 60 1PX -0.00880 -0.00324 0.05641 -0.00216 0.00688 61 1PY -0.01022 -0.00116 -0.08148 -0.00668 -0.01779 62 1PZ -0.00136 0.00344 0.03628 0.00837 0.01681 11 12 13 14 15 O O O O O Eigenvalues -- -0.83491 -0.81340 -0.68654 -0.66909 -0.66412 1 1 C 1S 0.06200 -0.04464 0.05208 0.24165 0.01671 2 1PX -0.01809 -0.00545 0.01869 -0.00777 -0.00511 3 1PY 0.03346 0.07043 0.08640 0.11467 0.17447 4 1PZ 0.00632 -0.03892 0.21898 0.14582 0.17518 5 2 C 1S 0.00175 0.07415 0.00183 -0.25769 0.02934 6 1PX -0.07804 -0.02256 0.01386 -0.08245 -0.03286 7 1PY -0.01497 0.06146 0.21608 -0.16105 0.23911 8 1PZ 0.05402 0.04082 -0.03775 0.11275 0.04766 9 3 C 1S -0.00175 0.07416 0.00183 0.25773 0.02901 10 1PX 0.07802 -0.02259 0.01387 0.08210 -0.03297 11 1PY -0.01498 -0.06147 -0.21607 -0.16122 -0.23890 12 1PZ -0.05400 0.04081 -0.03777 -0.11254 0.04778 13 4 C 1S -0.06201 -0.04465 0.05209 -0.24166 0.01703 14 1PX 0.01807 -0.00542 0.01873 0.00740 -0.00505 15 1PY 0.03343 -0.07042 -0.08643 0.11444 -0.17465 16 1PZ -0.00633 -0.03893 0.21896 -0.14570 0.17534 17 5 H 1S 0.03999 -0.01599 0.17176 0.24040 0.16498 18 6 H 1S -0.03999 -0.01599 0.17176 -0.24027 0.16530 19 7 C 1S -0.25160 -0.18626 0.01781 0.01053 -0.01623 20 1PX 0.01907 0.22275 -0.01360 0.10133 0.14529 21 1PY -0.14648 0.17282 0.19071 0.00252 -0.06198 22 1PZ 0.03866 0.22317 -0.21630 -0.00323 0.01890 23 8 H 1S -0.16668 -0.17432 0.19325 -0.00894 -0.05902 24 9 C 1S 0.25155 -0.18631 0.01784 -0.01054 -0.01624 25 1PX -0.01898 0.22275 -0.01359 -0.10095 0.14540 26 1PY -0.14652 -0.17279 -0.19070 0.00266 0.06200 27 1PZ -0.03863 0.22318 -0.21634 0.00298 0.01890 28 10 H 1S 0.16665 -0.17434 0.19330 0.00895 -0.05904 29 11 H 1S 0.02252 0.06503 0.14640 0.24730 0.16026 30 12 H 1S -0.02251 0.06503 0.14641 -0.24722 0.16059 31 13 C 1S -0.07079 0.01851 0.00628 -0.19532 0.01305 32 1PX 0.02135 -0.03773 -0.05947 0.14732 -0.15181 33 1PY 0.03217 -0.02923 -0.10162 0.06494 -0.12616 34 1PZ -0.01780 0.04337 -0.12696 0.05029 -0.03181 35 14 H 1S -0.02327 -0.01496 0.11310 -0.13931 0.05829 36 15 H 1S -0.05017 0.04352 0.02263 -0.16812 0.11385 37 16 C 1S 0.07080 0.01847 0.00629 0.19530 0.01279 38 1PX -0.02138 -0.03772 -0.05948 -0.14761 -0.15161 39 1PY 0.03218 0.02920 0.10165 0.06514 0.12607 40 1PZ 0.01783 0.04337 -0.12694 -0.04988 -0.03172 41 17 H 1S 0.02327 -0.01497 0.11310 0.13913 0.05813 42 18 H 1S 0.05020 0.04350 0.02261 0.16842 0.11361 43 19 O 1S 0.00000 -0.28135 0.11112 -0.00007 -0.07687 44 1PX -0.00001 -0.22838 0.25427 -0.00004 -0.17635 45 1PY 0.53071 -0.00006 -0.00004 -0.14773 0.00010 46 1PZ -0.00003 -0.07544 -0.03810 -0.00032 -0.17018 47 20 C 1S 0.16860 0.33010 0.05039 0.05836 -0.08211 48 1PX 0.27950 -0.10664 0.08092 -0.09217 -0.05524 49 1PY -0.15888 -0.01346 0.18736 0.07960 -0.21538 50 1PZ 0.14555 -0.01955 -0.10042 -0.07483 -0.09790 51 21 O 1S -0.15687 -0.21832 -0.16863 -0.04405 0.20990 52 1PX 0.07233 -0.12111 -0.09988 -0.09966 0.16036 53 1PY -0.18322 -0.14590 -0.16733 -0.01250 0.26409 54 1PZ 0.04324 -0.03912 -0.13429 -0.06970 0.02186 55 22 C 1S -0.16852 0.33013 0.05035 -0.05847 -0.08202 56 1PX -0.27950 -0.10659 0.08098 0.09229 -0.05535 57 1PY -0.15889 0.01349 -0.18732 0.07989 0.21524 58 1PZ -0.14558 -0.01953 -0.10042 0.07436 -0.09800 59 23 O 1S 0.15685 -0.21835 -0.16860 0.04431 0.20982 60 1PX -0.07233 -0.12111 -0.09984 0.10000 0.16024 61 1PY -0.18322 0.14592 0.16730 -0.01278 -0.26401 62 1PZ -0.04325 -0.03912 -0.13429 0.06949 0.02176 16 17 18 19 20 O O O O O Eigenvalues -- -0.65059 -0.62878 -0.59752 -0.58751 -0.56861 1 1 C 1S 0.01704 -0.07211 -0.02038 -0.00037 0.00645 2 1PX 0.14011 -0.00667 -0.08690 0.04202 0.06363 3 1PY 0.01862 -0.03166 0.15723 0.03369 0.28591 4 1PZ 0.11446 -0.05031 0.02147 -0.12921 -0.20271 5 2 C 1S -0.02226 0.06897 -0.03345 -0.02606 0.00260 6 1PX 0.16216 -0.01655 -0.08393 0.12746 0.22184 7 1PY 0.09746 0.06445 0.03663 -0.02351 -0.00107 8 1PZ -0.08482 0.00196 0.14312 0.11523 0.28691 9 3 C 1S -0.02194 -0.06896 -0.03353 -0.02605 0.00259 10 1PX 0.16227 0.01658 -0.08392 0.12747 0.22196 11 1PY -0.09766 0.06446 -0.03662 0.02347 0.00095 12 1PZ -0.08503 -0.00196 0.14313 0.11520 0.28685 13 4 C 1S 0.01670 0.07212 -0.02030 -0.00038 0.00646 14 1PX 0.14015 0.00673 -0.08680 0.04201 0.06372 15 1PY -0.01840 -0.03166 -0.15732 -0.03364 -0.28585 16 1PZ 0.11419 0.05028 0.02156 -0.12923 -0.20275 17 5 H 1S 0.08483 -0.07814 0.05955 -0.06315 -0.00330 18 6 H 1S 0.08444 0.07813 0.05969 -0.06316 -0.00329 19 7 C 1S 0.02120 -0.16889 0.07527 0.01814 0.00751 20 1PX -0.13924 0.03166 -0.00286 0.08762 -0.04923 21 1PY -0.01072 -0.06389 -0.13341 0.22551 -0.16159 22 1PZ 0.16184 0.10833 -0.07733 0.10821 0.01026 23 8 H 1S -0.05151 -0.17682 0.03144 0.00043 -0.05144 24 9 C 1S 0.02118 0.16888 0.07529 0.01816 0.00747 25 1PX -0.13939 -0.03166 -0.00287 0.08761 -0.04925 26 1PY 0.01069 -0.06383 0.13341 -0.22552 0.16160 27 1PZ 0.16187 -0.10832 -0.07733 0.10815 0.01039 28 10 H 1S -0.05152 0.17679 0.03146 0.00049 -0.05155 29 11 H 1S 0.07828 -0.07938 -0.01231 -0.01495 0.00659 30 12 H 1S 0.07795 0.07939 -0.01224 -0.01497 0.00652 31 13 C 1S 0.02040 0.03023 -0.00976 0.01009 0.00525 32 1PX 0.00913 -0.01455 -0.26970 -0.13753 -0.16024 33 1PY 0.00305 -0.00481 -0.02360 0.12723 0.24013 34 1PZ -0.24839 -0.03567 0.29239 -0.01996 -0.20166 35 14 H 1S 0.16758 0.04395 -0.19274 -0.01139 0.08853 36 15 H 1S -0.07600 0.01201 0.26854 0.04871 -0.02979 37 16 C 1S 0.02067 -0.03023 -0.00983 0.01009 0.00522 38 1PX 0.00889 0.01458 -0.26961 -0.13753 -0.16021 39 1PY -0.00290 -0.00483 0.02347 -0.12724 -0.24011 40 1PZ -0.24846 0.03561 0.29247 -0.01998 -0.20160 41 17 H 1S 0.16777 -0.04391 -0.19279 -0.01138 0.08845 42 18 H 1S -0.07578 -0.01204 0.26849 0.04871 -0.02981 43 19 O 1S 0.01552 -0.00004 0.04119 0.23689 -0.05043 44 1PX -0.14438 -0.00008 0.02629 0.30909 0.05117 45 1PY -0.00006 -0.29418 0.00001 -0.00003 -0.00001 46 1PZ 0.40340 0.00000 0.32995 0.11292 -0.15587 47 20 C 1S 0.00126 0.10753 -0.01047 -0.05317 -0.00878 48 1PX -0.14132 -0.07470 -0.02551 -0.27375 0.15259 49 1PY 0.00680 0.31161 0.08197 0.08725 0.01209 50 1PZ 0.30105 0.03856 0.17987 -0.12910 -0.01715 51 21 O 1S -0.00076 -0.22089 -0.05302 0.06427 -0.03880 52 1PX -0.10699 -0.33396 -0.09435 -0.21496 0.11327 53 1PY 0.00554 -0.24853 -0.09609 0.30218 -0.15327 54 1PZ 0.22550 -0.08591 0.13468 -0.10449 -0.03298 55 22 C 1S 0.00122 -0.10754 -0.01046 -0.05320 -0.00877 56 1PX -0.14127 0.07472 -0.02554 -0.27365 0.15246 57 1PY -0.00672 0.31168 -0.08196 -0.08723 -0.01205 58 1PZ 0.30119 -0.03851 0.17992 -0.12913 -0.01701 59 23 O 1S -0.00072 0.22093 -0.05302 0.06429 -0.03878 60 1PX -0.10692 0.33407 -0.09439 -0.21481 0.11315 61 1PY -0.00555 -0.24849 0.09607 -0.30219 0.15321 62 1PZ 0.22563 0.08599 0.13473 -0.10450 -0.03280 21 22 23 24 25 O O O O O Eigenvalues -- -0.55428 -0.54479 -0.53547 -0.53514 -0.53220 1 1 C 1S -0.02837 -0.01316 -0.03613 -0.01751 -0.03512 2 1PX -0.00704 -0.07669 0.01405 0.03005 -0.05445 3 1PY -0.02353 -0.03314 0.01570 0.00493 0.32880 4 1PZ -0.10103 -0.21676 0.14037 0.13140 0.20436 5 2 C 1S 0.01940 0.07889 -0.01924 0.00914 0.00724 6 1PX -0.01443 -0.13914 0.00476 -0.04031 -0.06722 7 1PY -0.07709 -0.26496 0.32718 0.02098 -0.08747 8 1PZ 0.05229 0.09545 0.00267 -0.10790 -0.03009 9 3 C 1S -0.01940 -0.07892 0.01921 0.00917 0.00732 10 1PX 0.01453 0.13899 -0.00453 -0.04024 -0.06725 11 1PY -0.07706 -0.26484 0.32726 -0.01950 0.08787 12 1PZ -0.05215 -0.09559 -0.00206 -0.10804 -0.02999 13 4 C 1S 0.02839 0.01316 0.03624 -0.01729 -0.03511 14 1PX 0.00707 0.07671 -0.01421 0.03007 -0.05431 15 1PY -0.02361 -0.03330 0.01591 -0.00489 -0.32883 16 1PZ 0.10088 0.21686 -0.14116 0.13089 0.20405 17 5 H 1S -0.09052 -0.16766 0.07816 0.07896 0.25240 18 6 H 1S 0.09046 0.16780 -0.07870 0.07874 0.25223 19 7 C 1S -0.03910 -0.01630 -0.08597 0.04705 -0.01085 20 1PX 0.15212 0.07754 0.17481 -0.00359 0.01117 21 1PY -0.04483 -0.01984 -0.04551 -0.36757 0.05299 22 1PZ 0.26700 0.00292 0.08627 0.28055 -0.01026 23 8 H 1S -0.24323 -0.04265 -0.15284 -0.29798 0.01398 24 9 C 1S 0.03908 0.01624 0.08572 0.04752 -0.01082 25 1PX -0.15211 -0.07747 -0.17474 -0.00467 0.01113 26 1PY -0.04497 -0.02017 -0.04731 0.36727 -0.05299 27 1PZ -0.26720 -0.00311 -0.08771 0.27998 -0.01028 28 10 H 1S 0.24339 0.04283 0.15431 -0.29704 0.01401 29 11 H 1S 0.05234 0.18702 -0.24370 0.01499 -0.06976 30 12 H 1S -0.05235 -0.18712 0.24364 0.01609 -0.06948 31 13 C 1S -0.01904 0.00953 0.01718 0.01087 0.05107 32 1PX 0.02707 -0.07143 0.11563 0.05179 0.25889 33 1PY 0.00162 -0.02164 0.02136 -0.09074 0.33176 34 1PZ -0.06743 -0.21412 0.05793 0.02586 0.10501 35 14 H 1S 0.04553 0.17159 -0.03744 -0.00131 -0.15445 36 15 H 1S -0.05132 -0.02095 -0.05378 0.00637 -0.19510 37 16 C 1S 0.01903 -0.00951 -0.01725 0.01080 0.05104 38 1PX -0.02712 0.07176 -0.11600 0.05118 0.25879 39 1PY 0.00148 -0.02178 0.02109 0.09084 -0.33174 40 1PZ 0.06732 0.21417 -0.05809 0.02577 0.10482 41 17 H 1S -0.04546 -0.17166 0.03754 -0.00126 -0.15443 42 18 H 1S 0.05128 0.02079 0.05383 0.00673 -0.19502 43 19 O 1S -0.00007 -0.00002 -0.00026 0.10454 0.00640 44 1PX -0.00014 -0.00014 -0.00098 0.39946 -0.04127 45 1PY 0.05555 -0.01209 0.03439 0.00009 0.00001 46 1PZ 0.00002 0.00005 0.00021 -0.08607 0.02416 47 20 C 1S 0.10466 0.01803 0.05692 -0.03492 0.01199 48 1PX -0.29454 0.06729 -0.01826 0.00437 -0.04360 49 1PY -0.17204 -0.01086 -0.08265 0.13357 -0.00906 50 1PZ 0.10270 -0.25322 -0.26303 -0.08184 -0.00371 51 21 O 1S 0.10462 0.00856 0.04652 -0.04062 0.01008 52 1PX -0.12383 0.11140 0.07536 -0.09134 -0.04563 53 1PY 0.28180 0.03068 0.16116 -0.04398 0.05393 54 1PZ 0.23575 -0.32450 -0.31341 -0.13714 -0.00259 55 22 C 1S -0.10465 -0.01798 -0.05674 -0.03529 0.01198 56 1PX 0.29462 -0.06740 0.01826 0.00463 -0.04353 57 1PY -0.17192 -0.01076 -0.08197 -0.13408 0.00902 58 1PZ -0.10256 0.25321 0.26340 -0.08048 -0.00377 59 23 O 1S -0.10462 -0.00850 -0.04632 -0.04090 0.01007 60 1PX 0.12392 -0.11144 -0.07490 -0.09163 -0.04555 61 1PY 0.28189 0.03050 0.16095 0.04496 -0.05387 62 1PZ -0.23560 0.32453 0.31405 -0.13557 -0.00270 26 27 28 29 30 O O O O O Eigenvalues -- -0.48871 -0.47577 -0.46561 -0.44905 -0.44343 1 1 C 1S 0.02173 -0.04080 -0.01105 0.00471 -0.00858 2 1PX -0.23058 -0.04588 0.01535 -0.08206 0.19039 3 1PY 0.19191 -0.00394 0.00348 -0.13283 0.17590 4 1PZ -0.10403 0.06362 -0.30211 -0.00504 0.01642 5 2 C 1S -0.00587 -0.03671 -0.02179 0.01601 -0.00992 6 1PX -0.20037 -0.13018 0.24400 -0.03360 0.08286 7 1PY -0.14502 0.15563 0.03554 0.15640 -0.20865 8 1PZ 0.16896 0.06983 0.30793 0.03032 -0.07294 9 3 C 1S -0.00584 0.03667 0.02180 0.01601 -0.00992 10 1PX -0.20009 0.13038 -0.24411 -0.03367 0.08300 11 1PY 0.14517 0.15557 0.03580 -0.15638 0.20864 12 1PZ 0.16913 -0.06997 -0.30782 0.03026 -0.07284 13 4 C 1S 0.02173 0.04080 0.01105 0.00470 -0.00855 14 1PX -0.23048 0.04609 -0.01510 -0.08215 0.19052 15 1PY -0.19200 -0.00377 0.00315 0.13279 -0.17581 16 1PZ -0.10423 -0.06359 0.30205 -0.00494 0.01623 17 5 H 1S 0.01918 0.01611 -0.23777 -0.07352 0.10826 18 6 H 1S 0.01907 -0.01614 0.23787 -0.07346 0.10814 19 7 C 1S -0.02339 0.04233 0.01605 -0.01655 0.03778 20 1PX 0.15108 0.02973 -0.01456 0.12061 -0.13221 21 1PY -0.10496 0.02954 0.01129 -0.12656 0.17588 22 1PZ -0.11071 -0.13442 -0.01520 -0.06347 0.15486 23 8 H 1S -0.00053 0.12281 0.03031 -0.04350 0.00790 24 9 C 1S -0.02343 -0.04232 -0.01607 -0.01657 0.03779 25 1PX 0.15107 -0.02994 0.01460 0.12062 -0.13223 26 1PY 0.10501 0.02933 0.01128 0.12659 -0.17592 27 1PZ -0.11056 0.13452 0.01511 -0.06345 0.15485 28 10 H 1S -0.00065 -0.12277 -0.03026 -0.04351 0.00790 29 11 H 1S -0.17277 -0.08984 -0.03212 0.14957 -0.19270 30 12 H 1S -0.17266 0.08991 0.03190 0.14959 -0.19273 31 13 C 1S -0.01951 0.03153 -0.01243 0.00873 -0.00553 32 1PX 0.11877 0.24791 0.30783 0.02320 -0.03426 33 1PY -0.28492 0.00032 -0.01626 0.17474 -0.22156 34 1PZ -0.18602 -0.34657 0.17824 -0.03153 0.05692 35 14 H 1S 0.23092 0.30243 -0.16756 -0.02670 0.01908 36 15 H 1S -0.08789 -0.31728 -0.15984 -0.08077 0.11746 37 16 C 1S -0.01958 -0.03153 0.01243 0.00873 -0.00552 38 1PX 0.11874 -0.24805 -0.30776 0.02308 -0.03409 39 1PY 0.28498 0.00022 -0.01599 -0.17474 0.22155 40 1PZ -0.18565 0.34675 -0.17827 -0.03148 0.05692 41 17 H 1S 0.23063 -0.30254 0.16771 -0.02679 0.01914 42 18 H 1S -0.08782 0.31749 0.15979 -0.08062 0.11728 43 19 O 1S 0.02449 -0.00001 0.00000 0.00341 -0.00336 44 1PX -0.02673 -0.00001 -0.00004 -0.19620 -0.06575 45 1PY 0.00000 -0.01744 -0.03439 -0.00001 0.00004 46 1PZ 0.18043 -0.00012 0.00004 0.60388 0.29281 47 20 C 1S 0.00464 -0.01686 -0.02270 -0.00946 0.00692 48 1PX -0.04963 0.00057 0.03181 0.04061 0.02331 49 1PY 0.02693 0.01212 0.01728 0.01126 -0.02119 50 1PZ 0.01073 0.05983 0.00138 -0.07952 -0.07962 51 21 O 1S -0.00328 -0.00545 -0.00627 -0.00342 0.00894 52 1PX -0.13172 -0.00866 0.07602 0.10869 0.27620 53 1PY 0.05558 -0.04119 -0.06408 0.00276 -0.04927 54 1PZ -0.01475 0.13729 0.00631 -0.35111 -0.23449 55 22 C 1S 0.00466 0.01686 0.02270 -0.00945 0.00689 56 1PX -0.04960 -0.00055 -0.03182 0.04060 0.02334 57 1PY -0.02692 0.01216 0.01728 -0.01125 0.02117 58 1PZ 0.01062 -0.05983 -0.00139 -0.07952 -0.07963 59 23 O 1S -0.00328 0.00546 0.00627 -0.00342 0.00893 60 1PX -0.13164 0.00877 -0.07608 0.10862 0.27632 61 1PY -0.05562 -0.04117 -0.06414 -0.00281 0.04938 62 1PZ -0.01496 -0.13725 -0.00636 -0.35117 -0.23449 31 32 33 34 35 O O O O V Eigenvalues -- -0.42630 -0.42130 -0.36689 -0.36206 -0.02633 1 1 C 1S 0.00000 0.00414 0.02216 -0.00641 0.03672 2 1PX -0.11495 -0.02450 0.55858 -0.18600 0.46283 3 1PY -0.03073 0.00532 0.03392 0.02162 0.00841 4 1PZ 0.00448 -0.04881 -0.08411 -0.06480 -0.07031 5 2 C 1S -0.00048 -0.00251 0.01913 -0.01733 0.02508 6 1PX -0.05868 -0.01873 -0.06334 -0.35127 0.15669 7 1PY 0.03444 0.00840 -0.00654 0.13107 -0.05508 8 1PZ 0.02408 0.06478 0.00169 0.23104 -0.09565 9 3 C 1S -0.00047 0.00250 0.01921 0.01722 -0.02502 10 1PX -0.05876 0.01863 -0.06208 0.35143 -0.15670 11 1PY -0.03444 0.00831 0.00697 0.13097 -0.05505 12 1PZ 0.02412 -0.06474 0.00100 -0.23111 0.09577 13 4 C 1S -0.00002 -0.00413 0.02232 0.00640 -0.03684 14 1PX -0.11500 0.02440 0.55919 0.18408 -0.46279 15 1PY 0.03067 0.00540 -0.03357 0.02189 0.00827 16 1PZ 0.00451 0.04880 -0.08414 0.06503 0.07047 17 5 H 1S -0.01932 -0.03743 -0.00500 -0.07308 -0.00687 18 6 H 1S -0.01931 0.03737 -0.00491 0.07303 0.00690 19 7 C 1S 0.05810 -0.05339 -0.06898 -0.04392 -0.10613 20 1PX 0.24534 -0.10321 0.28181 0.27910 0.27142 21 1PY 0.12760 -0.01574 -0.11681 -0.03048 -0.08933 22 1PZ 0.08226 -0.19403 -0.21222 -0.22128 -0.21789 23 8 H 1S -0.02666 0.14925 0.00480 0.10446 0.02734 24 9 C 1S 0.05803 0.05342 -0.06884 0.04414 0.10614 25 1PX 0.24528 0.10350 0.28087 -0.28006 -0.27150 26 1PY -0.12755 -0.01585 0.11677 -0.03092 -0.08939 27 1PZ 0.08208 0.19405 -0.21143 0.22194 0.21787 28 10 H 1S -0.02652 -0.14925 0.00445 -0.10449 -0.02737 29 11 H 1S 0.02211 -0.00515 -0.00531 -0.04921 -0.01094 30 12 H 1S 0.02212 0.00523 -0.00520 0.04932 0.01086 31 13 C 1S 0.01017 0.00911 0.04923 0.02061 -0.05089 32 1PX 0.04609 0.01487 0.10399 -0.12307 -0.06446 33 1PY 0.03947 -0.00507 -0.03623 0.01940 0.01622 34 1PZ -0.03039 0.02504 0.06123 0.10329 -0.04009 35 14 H 1S 0.01804 -0.02383 -0.02111 -0.11658 0.04619 36 15 H 1S -0.05908 0.00639 -0.02375 0.18894 -0.02101 37 16 C 1S 0.01017 -0.00910 0.04918 -0.02077 0.05090 38 1PX 0.04602 -0.01481 0.10450 0.12272 0.06447 39 1PY -0.03946 -0.00516 0.03631 0.01922 0.01623 40 1PZ -0.03037 -0.02507 0.06093 -0.10350 0.04009 41 17 H 1S 0.01800 0.02384 -0.02077 0.11659 -0.04618 42 18 H 1S -0.05900 -0.00649 -0.02442 -0.18890 0.02102 43 19 O 1S 0.03710 0.00001 0.00081 0.00000 0.00000 44 1PX 0.45596 0.00022 0.06357 -0.00010 -0.00001 45 1PY -0.00019 0.34147 -0.00016 -0.08936 -0.03741 46 1PZ 0.17948 0.00011 0.08241 -0.00013 0.00001 47 20 C 1S 0.01394 -0.04888 -0.00611 0.04761 0.01803 48 1PX -0.09520 0.07641 -0.00106 -0.05154 0.08070 49 1PY 0.00083 -0.00819 0.00662 -0.01614 -0.00892 50 1PZ -0.03092 0.05253 -0.00650 -0.04264 -0.20990 51 21 O 1S 0.01603 -0.00073 -0.00040 0.00327 -0.00061 52 1PX 0.38706 -0.47461 -0.04012 0.01887 -0.07609 53 1PY -0.16131 0.30347 0.00455 -0.02979 0.00540 54 1PZ 0.27784 -0.16926 0.07500 0.17242 0.17910 55 22 C 1S 0.01390 0.04891 -0.00628 -0.04758 -0.01800 56 1PX -0.09515 -0.07650 -0.00088 0.05152 -0.08071 57 1PY -0.00081 -0.00819 -0.00668 -0.01611 -0.00892 58 1PZ -0.03086 -0.05255 -0.00635 0.04265 0.20981 59 23 O 1S 0.01603 0.00075 -0.00041 -0.00327 0.00061 60 1PX 0.38651 0.47496 -0.04019 -0.01870 0.07609 61 1PY 0.16101 0.30370 -0.00467 -0.02978 0.00540 62 1PZ 0.27770 0.16956 0.07434 -0.17264 -0.17904 36 37 38 39 40 V V V V V Eigenvalues -- -0.00887 0.01744 0.05893 0.06657 0.08119 1 1 C 1S -0.02232 0.01864 -0.00344 0.00488 0.00156 2 1PX -0.16819 0.35837 -0.06031 -0.29435 0.00797 3 1PY 0.01049 0.02894 0.00666 -0.05997 0.00106 4 1PZ 0.01561 -0.04987 -0.01066 0.01866 -0.00321 5 2 C 1S 0.10035 -0.05148 0.00139 0.05347 0.00496 6 1PX 0.42940 -0.13149 0.13129 0.27112 -0.02785 7 1PY -0.17926 0.07465 -0.03867 -0.15308 0.00057 8 1PZ -0.26869 0.08547 -0.07218 -0.17316 0.00099 9 3 C 1S 0.10030 0.05152 0.00134 -0.05348 0.00498 10 1PX 0.42939 0.13157 0.13114 -0.27120 -0.02778 11 1PY 0.17926 0.07470 0.03858 -0.15311 -0.00053 12 1PZ -0.26874 -0.08542 -0.07212 0.17313 0.00096 13 4 C 1S -0.02239 -0.01872 -0.00347 -0.00483 0.00157 14 1PX -0.16818 -0.35836 -0.06027 0.29441 0.00792 15 1PY -0.01066 0.02885 -0.00676 -0.05989 -0.00102 16 1PZ 0.01562 0.05000 -0.01067 -0.01877 -0.00320 17 5 H 1S 0.07056 -0.04098 0.01834 0.05221 -0.00019 18 6 H 1S 0.07057 0.04100 0.01832 -0.05219 -0.00018 19 7 C 1S -0.05104 -0.04810 -0.10772 -0.17369 -0.11873 20 1PX 0.23535 -0.00698 0.07703 0.19523 -0.24319 21 1PY -0.05417 -0.03358 -0.08943 -0.15053 -0.07117 22 1PZ -0.16189 -0.02933 -0.12747 -0.22553 -0.09888 23 8 H 1S -0.09115 0.11622 0.08290 0.11546 -0.01702 24 9 C 1S -0.05102 0.04813 -0.10763 0.17372 -0.11867 25 1PX 0.23536 0.00704 0.07685 -0.19530 -0.24296 26 1PY 0.05422 -0.03359 0.08941 -0.15059 0.07114 27 1PZ -0.16184 0.02932 -0.12734 0.22551 -0.09894 28 10 H 1S -0.09115 -0.11625 0.08286 -0.11554 -0.01706 29 11 H 1S -0.00762 0.00897 0.01211 -0.07209 0.00405 30 12 H 1S -0.00761 -0.00902 0.01215 0.07211 0.00402 31 13 C 1S -0.02392 -0.02649 0.00190 -0.01829 -0.01492 32 1PX -0.01927 -0.05238 0.03457 -0.00697 -0.01530 33 1PY -0.02143 0.05399 -0.01322 -0.11215 0.00928 34 1PZ -0.02456 -0.04144 -0.00242 0.03426 -0.02190 35 14 H 1S -0.03358 0.00923 -0.01825 0.02154 -0.01241 36 15 H 1S 0.11070 0.04503 0.05070 -0.08944 0.01142 37 16 C 1S -0.02392 0.02651 0.00192 0.01826 -0.01493 38 1PX -0.01930 0.05241 0.03458 0.00692 -0.01532 39 1PY 0.02139 0.05400 0.01315 -0.11216 -0.00925 40 1PZ -0.02456 0.04144 -0.00243 -0.03428 -0.02189 41 17 H 1S -0.03352 -0.00926 -0.01825 -0.02149 -0.01241 42 18 H 1S 0.11070 -0.04500 0.05073 0.08940 0.01140 43 19 O 1S -0.00836 0.00000 -0.05898 0.00000 -0.18072 44 1PX -0.04625 -0.00003 0.27138 -0.00004 0.36779 45 1PY 0.00000 -0.04579 -0.00002 -0.10872 -0.00008 46 1PZ 0.11275 0.00001 -0.18350 0.00006 0.24263 47 20 C 1S -0.03582 0.06057 0.13308 0.11935 0.38078 48 1PX 0.11084 -0.21480 -0.19397 -0.14581 0.14567 49 1PY -0.00232 -0.02402 -0.07285 -0.05116 -0.20945 50 1PZ -0.12447 0.38636 0.44609 0.17444 -0.14085 51 21 O 1S 0.00050 -0.00046 -0.00962 -0.00272 -0.03629 52 1PX -0.08241 0.15371 0.14519 0.08165 -0.01773 53 1PY 0.00095 0.00919 0.07234 0.02232 0.23035 54 1PZ 0.11360 -0.28430 -0.27841 -0.11036 0.10753 55 22 C 1S -0.03582 -0.06062 0.13308 -0.11935 0.38063 56 1PX 0.11081 0.21481 -0.19396 0.14591 0.14566 57 1PY 0.00233 -0.02404 0.07284 -0.05116 0.20939 58 1PZ -0.12440 -0.38634 0.44600 -0.17464 -0.14083 59 23 O 1S 0.00049 0.00046 -0.00962 0.00271 -0.03628 60 1PX -0.08239 -0.15373 0.14518 -0.08171 -0.01774 61 1PY -0.00095 0.00920 -0.07233 0.02230 -0.23030 62 1PZ 0.11355 0.28431 -0.27837 0.11050 0.10751 41 42 43 44 45 V V V V V Eigenvalues -- 0.10653 0.11125 0.11356 0.11669 0.11755 1 1 C 1S 0.07184 0.00195 0.02610 -0.06159 -0.00936 2 1PX -0.02681 -0.01012 -0.01961 0.00275 -0.08310 3 1PY 0.05411 0.00308 -0.04130 -0.04454 0.12867 4 1PZ -0.00034 0.06710 0.00400 0.15896 -0.04490 5 2 C 1S -0.20537 -0.08812 -0.05548 -0.01823 0.10969 6 1PX 0.14522 0.11359 0.04179 0.17500 0.09201 7 1PY 0.12080 0.04134 -0.05425 -0.06054 0.16035 8 1PZ 0.15006 0.13631 0.01133 0.17013 -0.12442 9 3 C 1S -0.20541 -0.08825 0.05529 -0.01888 -0.10960 10 1PX 0.14519 0.11372 -0.04152 0.17460 -0.09290 11 1PY -0.12089 -0.04130 -0.05434 0.06136 0.16003 12 1PZ 0.14998 0.13629 -0.01097 0.17089 0.12357 13 4 C 1S 0.07186 0.00199 -0.02610 -0.06163 0.00970 14 1PX -0.02681 -0.01015 0.01963 0.00327 0.08302 15 1PY -0.05422 -0.00309 -0.04129 0.04510 0.12846 16 1PZ -0.00040 0.06708 -0.00381 0.15921 0.04406 17 5 H 1S -0.11028 -0.06937 -0.00377 -0.06095 -0.01820 18 6 H 1S -0.11031 -0.06938 0.00359 -0.06084 0.01852 19 7 C 1S -0.01563 0.04161 0.25546 -0.03012 0.01947 20 1PX -0.11078 0.17814 0.38233 -0.07134 0.14914 21 1PY -0.01773 0.05198 0.10002 -0.03142 0.03738 22 1PZ -0.07209 0.26800 0.05055 -0.10841 -0.03860 23 8 H 1S -0.08078 0.23114 -0.14412 -0.08256 -0.03120 24 9 C 1S -0.01563 0.04217 -0.25538 -0.03017 -0.01929 25 1PX -0.11079 0.17907 -0.38200 -0.07210 -0.14871 26 1PY 0.01775 -0.05246 0.09984 0.03167 0.03716 27 1PZ -0.07211 0.26811 -0.04998 -0.10818 0.03923 28 10 H 1S -0.08076 0.23070 0.14463 -0.08239 0.03167 29 11 H 1S 0.05320 0.03148 -0.10669 0.06534 0.29753 30 12 H 1S 0.05325 0.03132 0.10675 0.06369 -0.29785 31 13 C 1S 0.05924 0.01948 -0.09393 -0.03517 0.20322 32 1PX 0.41846 0.18443 -0.04407 0.02100 0.02525 33 1PY -0.05980 -0.02248 -0.09954 0.00688 0.47474 34 1PZ -0.05977 0.12590 -0.02577 0.39963 0.09307 35 14 H 1S -0.11845 0.09826 0.00939 0.40584 0.08683 36 15 H 1S 0.32683 0.07562 0.01333 -0.13167 -0.03155 37 16 C 1S 0.05924 0.01927 0.09396 -0.03641 -0.20305 38 1PX 0.41842 0.18433 0.04450 0.02077 -0.02527 39 1PY 0.05971 0.02260 -0.09950 -0.00419 0.47479 40 1PZ -0.05978 0.12584 0.02612 0.39909 -0.09524 41 17 H 1S -0.11833 0.09833 -0.00906 0.40537 -0.08911 42 18 H 1S 0.32684 0.07564 -0.01321 -0.13159 0.03248 43 19 O 1S 0.05542 -0.12152 -0.00019 0.03772 -0.00013 44 1PX -0.08674 0.16176 0.00027 -0.04764 0.00017 45 1PY 0.00002 -0.00032 0.19790 0.00011 0.03881 46 1PZ -0.01694 0.07749 0.00016 -0.01670 0.00007 47 20 C 1S 0.03580 -0.09121 -0.33227 0.05159 -0.06937 48 1PX -0.13371 0.35104 0.10352 -0.11981 0.01033 49 1PY 0.07396 -0.16110 0.07623 0.05539 0.01521 50 1PZ -0.09709 0.12380 0.20516 -0.05551 0.07158 51 21 O 1S -0.00167 0.00280 0.02079 -0.00436 0.00474 52 1PX 0.05414 -0.14185 -0.06158 0.05384 -0.00858 53 1PY -0.02353 0.05184 -0.09043 -0.00513 -0.01719 54 1PZ 0.04114 -0.04055 -0.10391 0.02293 -0.03458 55 22 C 1S 0.03582 -0.09208 0.33218 0.05194 0.06908 56 1PX -0.13368 0.35122 -0.10254 -0.11982 -0.00955 57 1PY -0.07395 0.16084 0.07672 -0.05530 0.01557 58 1PZ -0.09710 0.12433 -0.20497 -0.05589 -0.07125 59 23 O 1S -0.00167 0.00285 -0.02079 -0.00438 -0.00472 60 1PX 0.05413 -0.14195 0.06120 0.05386 0.00824 61 1PY 0.02353 -0.05164 -0.09062 0.00506 -0.01724 62 1PZ 0.04115 -0.04081 0.10388 0.02311 0.03445 46 47 48 49 50 V V V V V Eigenvalues -- 0.12627 0.13364 0.13529 0.13891 0.14591 1 1 C 1S -0.37252 -0.07639 -0.19336 0.14552 -0.17497 2 1PX 0.08178 0.05670 -0.03634 0.04359 0.03474 3 1PY 0.01381 -0.07614 0.21399 -0.21056 -0.13325 4 1PZ 0.05927 0.36895 0.02094 -0.02038 -0.03264 5 2 C 1S 0.28658 0.35992 -0.01407 0.06075 0.03853 6 1PX -0.03798 0.00276 0.16165 -0.12371 -0.13075 7 1PY -0.06360 0.00459 0.12245 -0.12775 -0.24116 8 1PZ 0.11581 0.18395 0.14336 -0.14639 0.04505 9 3 C 1S -0.28685 0.35981 0.01310 -0.06051 0.03848 10 1PX 0.03796 0.00232 -0.16160 0.12369 -0.13073 11 1PY -0.06366 -0.00427 0.12254 -0.12797 0.24101 12 1PZ -0.11601 0.18341 -0.14374 0.14645 0.04519 13 4 C 1S 0.37262 -0.07544 0.19351 -0.14546 -0.17484 14 1PX -0.08199 0.05699 0.03602 -0.04341 0.03474 15 1PY 0.01369 0.07690 0.21383 -0.21061 0.13323 16 1PZ -0.05953 0.36887 -0.02183 0.02059 -0.03250 17 5 H 1S 0.28496 -0.20506 0.03906 0.00178 0.23619 18 6 H 1S -0.28487 -0.20541 -0.03851 -0.00205 0.23596 19 7 C 1S 0.03662 0.00137 -0.20785 -0.21933 -0.12952 20 1PX 0.07700 0.02534 0.00170 0.04920 0.00508 21 1PY -0.06925 -0.00123 0.38531 0.41620 -0.10246 22 1PZ 0.00027 -0.03268 -0.05369 -0.06454 0.09751 23 8 H 1S 0.02090 -0.01735 -0.04370 -0.05196 0.20722 24 9 C 1S -0.03661 0.00174 0.20785 0.21943 -0.12942 25 1PX -0.07703 0.02534 -0.00178 -0.04919 0.00499 26 1PY -0.06927 0.00188 0.38529 0.41611 0.10256 27 1PZ -0.00028 -0.03259 0.05387 0.06461 0.09753 28 10 H 1S -0.02091 -0.01730 0.04379 0.05191 0.20718 29 11 H 1S 0.17284 -0.28704 0.12525 -0.06571 0.20260 30 12 H 1S -0.17269 -0.28750 -0.12443 0.06534 0.20268 31 13 C 1S 0.15412 -0.09141 -0.20970 0.18345 -0.23756 32 1PX 0.12591 0.00272 -0.20285 0.21467 0.06110 33 1PY -0.13986 0.08098 -0.12030 0.02028 0.15001 34 1PZ -0.08015 -0.15046 -0.01068 -0.04158 -0.08869 35 14 H 1S -0.23799 -0.03366 0.10030 -0.15522 0.12875 36 15 H 1S -0.02024 0.14050 -0.03303 0.04685 0.26713 37 16 C 1S -0.15397 -0.09085 0.20987 -0.18336 -0.23733 38 1PX -0.12598 0.00328 0.20293 -0.21472 0.06037 39 1PY -0.13979 -0.08147 -0.12011 0.02027 -0.14988 40 1PZ 0.08032 -0.15032 0.01113 0.04146 -0.08837 41 17 H 1S 0.23801 -0.03375 -0.10005 0.15502 0.12884 42 18 H 1S 0.01994 0.14062 0.03273 -0.04690 0.26631 43 19 O 1S 0.00000 -0.00092 -0.00002 -0.00004 0.03142 44 1PX 0.00000 0.00657 0.00001 0.00005 -0.04091 45 1PY -0.00587 0.00008 0.10164 0.11515 0.00003 46 1PZ 0.00001 -0.00667 0.00002 0.00001 0.00059 47 20 C 1S -0.03216 0.00066 0.02018 0.00505 0.00649 48 1PX 0.01205 -0.01040 -0.04312 -0.04527 -0.07462 49 1PY -0.01495 -0.00356 0.10673 0.11686 0.04354 50 1PZ 0.03109 0.02068 -0.00597 0.01319 -0.07338 51 21 O 1S 0.00674 0.00156 -0.02403 -0.02455 0.00115 52 1PX -0.01785 0.00007 0.07043 0.07342 0.02311 53 1PY -0.01900 -0.00178 0.06128 0.05976 -0.02239 54 1PZ -0.01911 -0.01030 0.02382 0.01643 0.02740 55 22 C 1S 0.03217 0.00062 -0.02020 -0.00508 0.00650 56 1PX -0.01203 -0.01033 0.04323 0.04544 -0.07458 57 1PY -0.01495 0.00373 0.10676 0.11696 -0.04349 58 1PZ -0.03111 0.02070 0.00593 -0.01310 -0.07339 59 23 O 1S -0.00674 0.00160 0.02402 0.02456 0.00116 60 1PX 0.01785 -0.00005 -0.07047 -0.07350 0.02308 61 1PY -0.01900 0.00188 0.06125 0.05972 0.02241 62 1PZ 0.01913 -0.01035 -0.02380 -0.01646 0.02740 51 52 53 54 55 V V V V V Eigenvalues -- 0.14700 0.15197 0.15203 0.15686 0.15883 1 1 C 1S 0.10523 0.06136 0.00473 -0.02779 0.13302 2 1PX 0.02623 -0.02805 0.05665 0.02686 -0.03049 3 1PY 0.00795 0.05202 0.09156 0.01552 0.23907 4 1PZ 0.04190 0.05142 -0.11035 0.22410 0.07908 5 2 C 1S -0.01038 0.01425 0.12615 -0.06828 0.04203 6 1PX -0.06498 0.11546 -0.23024 0.00190 0.03013 7 1PY 0.06362 0.06439 0.02747 -0.36949 0.18273 8 1PZ -0.03454 -0.03380 -0.18848 0.17042 -0.19003 9 3 C 1S 0.01045 0.01590 -0.12592 -0.06835 -0.04197 10 1PX 0.06482 0.11232 0.23175 0.00192 -0.02997 11 1PY 0.06395 -0.06482 0.02658 0.36977 0.18196 12 1PZ 0.03460 -0.03645 0.18795 0.17083 0.18972 13 4 C 1S -0.10548 0.06144 -0.00391 -0.02800 -0.13286 14 1PX -0.02615 -0.02727 -0.05703 0.02698 0.03034 15 1PY 0.00814 -0.05343 0.09082 -0.01515 0.23903 16 1PZ -0.04193 0.04990 0.11104 0.22404 -0.07943 17 5 H 1S -0.12598 -0.11009 0.03217 -0.15149 -0.27041 18 6 H 1S 0.12630 -0.10974 -0.03364 -0.15110 0.27055 19 7 C 1S 0.01101 -0.26952 0.06041 0.02401 0.06203 20 1PX -0.00128 -0.00703 -0.02108 0.00371 -0.00699 21 1PY 0.01354 -0.23756 0.00682 0.02649 -0.04707 22 1PZ 0.01888 0.16939 -0.09432 -0.01722 -0.11480 23 8 H 1S -0.01085 0.41229 -0.11504 -0.03092 -0.10907 24 9 C 1S -0.01126 -0.26860 -0.06404 0.02388 -0.06219 25 1PX 0.00127 -0.00745 0.02099 0.00374 0.00698 26 1PY 0.01375 0.23748 0.01002 -0.02654 -0.04693 27 1PZ -0.01871 0.16801 0.09661 -0.01693 0.11488 28 10 H 1S 0.01124 0.41057 0.12059 -0.03064 0.10929 29 11 H 1S 0.04174 -0.08503 0.09478 0.36309 0.19040 30 12 H 1S -0.04147 -0.08373 -0.09592 0.36279 -0.19110 31 13 C 1S 0.26987 0.12350 -0.04118 0.14292 -0.05074 32 1PX -0.33833 -0.06128 0.14940 -0.07804 0.14835 33 1PY -0.14069 -0.08382 -0.26494 -0.14021 -0.21545 34 1PZ 0.04093 0.02304 0.40464 -0.11400 -0.25237 35 14 H 1S -0.19977 -0.10041 0.25820 -0.21003 -0.20791 36 15 H 1S -0.45721 -0.14216 -0.08830 -0.12853 0.15878 37 16 C 1S -0.27023 0.12301 0.04270 0.14300 0.05070 38 1PX 0.33840 -0.05925 -0.15018 -0.07831 -0.14822 39 1PY -0.14087 0.08752 -0.26380 0.13979 -0.21563 40 1PZ -0.04109 0.02827 -0.40435 -0.11358 0.25261 41 17 H 1S 0.20003 -0.09721 -0.25942 -0.20970 0.20815 42 18 H 1S 0.45756 -0.14331 0.08656 -0.12873 -0.15879 43 19 O 1S 0.00003 0.05767 0.00039 -0.00548 0.00002 44 1PX -0.00004 -0.07076 -0.00047 0.00538 -0.00002 45 1PY 0.01155 0.00005 -0.00074 -0.00002 -0.02870 46 1PZ 0.00000 0.01284 0.00009 -0.00240 0.00000 47 20 C 1S -0.01317 0.03790 0.00811 -0.00381 0.01995 48 1PX 0.00294 -0.15118 -0.01783 0.01760 -0.01126 49 1PY 0.00380 0.08362 -0.00317 -0.00474 -0.02346 50 1PZ 0.00038 -0.16093 0.01846 0.01872 0.01830 51 21 O 1S 0.00129 0.00051 0.00110 -0.00191 0.00305 52 1PX -0.00336 0.04659 0.00385 -0.00035 -0.00361 53 1PY -0.00482 -0.03261 -0.00196 0.00634 -0.00335 54 1PZ -0.00087 0.06395 -0.01056 -0.00649 -0.01091 55 22 C 1S 0.01320 0.03807 -0.00760 -0.00386 -0.01992 56 1PX -0.00309 -0.15137 0.01580 0.01763 0.01117 57 1PY 0.00371 -0.08353 -0.00428 0.00471 -0.02350 58 1PZ -0.00053 -0.16068 -0.02061 0.01868 -0.01839 59 23 O 1S -0.00129 0.00052 -0.00109 -0.00192 -0.00305 60 1PX 0.00341 0.04662 -0.00322 -0.00036 0.00363 61 1PY -0.00478 0.03263 -0.00152 -0.00634 -0.00333 62 1PZ 0.00093 0.06381 0.01141 -0.00647 0.01095 56 57 58 59 60 V V V V V Eigenvalues -- 0.15987 0.16836 0.17505 0.18718 0.20280 1 1 C 1S -0.06119 -0.26682 -0.11902 -0.11887 0.00728 2 1PX 0.00586 -0.00761 -0.03961 0.04618 -0.00605 3 1PY -0.03399 -0.26484 0.37389 0.33006 -0.00718 4 1PZ -0.02345 -0.07712 -0.36555 0.34561 -0.00569 5 2 C 1S -0.05477 0.05846 -0.22516 0.05562 0.00769 6 1PX 0.03041 0.14832 -0.07574 -0.04821 0.00329 7 1PY -0.06721 0.08351 -0.07377 -0.31515 0.01762 8 1PZ 0.08903 0.27666 -0.21677 0.06303 -0.01301 9 3 C 1S 0.05480 0.05841 0.22507 -0.05562 -0.00769 10 1PX -0.03039 0.14839 0.07594 0.04820 -0.00328 11 1PY -0.06726 -0.08353 -0.07391 -0.31509 0.01761 12 1PZ -0.08906 0.27665 0.21668 -0.06304 0.01301 13 4 C 1S 0.06118 -0.26681 0.11909 0.11883 -0.00728 14 1PX -0.00588 -0.00755 0.03945 -0.04641 0.00606 15 1PY -0.03398 0.26483 0.37378 0.33013 -0.00718 16 1PZ 0.02342 -0.07707 0.36555 -0.34553 0.00569 17 5 H 1S 0.07863 0.36510 0.16714 -0.26787 0.00119 18 6 H 1S -0.07858 0.36507 -0.16718 0.26789 -0.00119 19 7 C 1S 0.19876 0.01146 -0.01668 -0.02065 0.04195 20 1PX -0.16708 -0.01324 -0.00118 0.02292 -0.01462 21 1PY -0.00414 0.00847 0.00861 0.01464 -0.24022 22 1PZ -0.39781 -0.01499 0.05948 -0.00122 0.00705 23 8 H 1S -0.44283 -0.01447 0.03931 0.01235 0.04630 24 9 C 1S -0.19885 0.01146 0.01664 0.02065 -0.04193 25 1PX 0.16705 -0.01324 0.00119 -0.02291 0.01464 26 1PY -0.00409 -0.00846 0.00865 0.01464 -0.24024 27 1PZ 0.39789 -0.01501 -0.05947 0.00121 -0.00707 28 10 H 1S 0.44297 -0.01447 -0.03927 -0.01235 -0.04632 29 11 H 1S -0.09748 -0.10542 -0.19669 -0.18993 0.01910 30 12 H 1S 0.09741 -0.10545 0.19665 0.18998 -0.01910 31 13 C 1S 0.04079 0.19446 0.08998 0.08657 -0.00122 32 1PX -0.06690 0.03861 0.00422 0.07650 0.00549 33 1PY 0.11884 -0.14413 0.02565 0.09695 -0.00643 34 1PZ -0.04451 -0.00810 -0.09523 0.10828 -0.00193 35 14 H 1S -0.03713 -0.15363 -0.10740 0.04091 -0.00078 36 15 H 1S -0.02125 -0.12093 -0.01631 -0.01744 0.00252 37 16 C 1S -0.04080 0.19446 -0.08987 -0.08657 0.00122 38 1PX 0.06691 0.03859 -0.00419 -0.07651 -0.00549 39 1PY 0.11882 0.14407 0.02570 0.09697 -0.00643 40 1PZ 0.04454 -0.00815 0.09532 -0.10826 0.00193 41 17 H 1S 0.03715 -0.15367 0.10737 -0.04092 0.00078 42 18 H 1S 0.02126 -0.12088 0.01622 0.01746 -0.00253 43 19 O 1S 0.00001 -0.00218 0.00000 0.00000 -0.00003 44 1PX -0.00001 0.00160 0.00000 0.00000 0.00006 45 1PY -0.01700 0.00000 0.01009 0.02130 0.49855 46 1PZ 0.00000 0.00142 0.00000 0.00000 0.00001 47 20 C 1S 0.09029 0.00592 -0.01109 -0.00296 -0.04708 48 1PX -0.06749 0.00688 0.00740 -0.00736 -0.22668 49 1PY 0.00757 0.00119 0.00768 0.02313 0.44849 50 1PZ 0.02688 0.00007 -0.00655 0.00316 -0.10111 51 21 O 1S -0.00965 -0.00204 -0.00090 -0.00423 -0.05668 52 1PX 0.04081 0.00123 0.00057 0.01147 0.17639 53 1PY 0.03140 0.00761 -0.00036 0.00800 0.08870 54 1PZ -0.01088 0.00178 0.00285 0.00184 0.07383 55 22 C 1S -0.09028 0.00593 0.01110 0.00296 0.04710 56 1PX 0.06747 0.00688 -0.00742 0.00736 0.22670 57 1PY 0.00755 -0.00119 0.00767 0.02313 0.44860 58 1PZ -0.02690 0.00008 0.00654 -0.00316 0.10112 59 23 O 1S 0.00965 -0.00204 0.00091 0.00423 0.05669 60 1PX -0.04081 0.00123 -0.00057 -0.01147 -0.17643 61 1PY 0.03139 -0.00761 -0.00036 0.00800 0.08869 62 1PZ 0.01089 0.00178 -0.00284 -0.00184 -0.07385 61 62 V V Eigenvalues -- 0.23305 0.23712 1 1 C 1S 0.00269 0.00211 2 1PX 0.00105 -0.00174 3 1PY 0.00114 -0.00167 4 1PZ -0.00038 -0.00138 5 2 C 1S 0.00227 -0.00004 6 1PX -0.00890 -0.00917 7 1PY 0.00222 0.00711 8 1PZ -0.00405 0.00053 9 3 C 1S 0.00227 0.00004 10 1PX -0.00888 0.00919 11 1PY -0.00221 0.00711 12 1PZ -0.00405 -0.00052 13 4 C 1S 0.00269 -0.00212 14 1PX 0.00105 0.00175 15 1PY -0.00114 -0.00166 16 1PZ -0.00037 0.00138 17 5 H 1S -0.00272 -0.00087 18 6 H 1S -0.00272 0.00088 19 7 C 1S 0.05958 0.10167 20 1PX 0.07623 0.08110 21 1PY -0.00642 -0.02495 22 1PZ 0.05691 0.06729 23 8 H 1S 0.00552 -0.00342 24 9 C 1S 0.05932 -0.10182 25 1PX 0.07600 -0.08127 26 1PY 0.00635 -0.02497 27 1PZ 0.05674 -0.06745 28 10 H 1S 0.00552 0.00341 29 11 H 1S -0.00684 0.00475 30 12 H 1S -0.00685 -0.00474 31 13 C 1S -0.00267 -0.00048 32 1PX 0.00048 -0.00135 33 1PY 0.00324 -0.00333 34 1PZ -0.00354 0.00298 35 14 H 1S 0.00065 0.00033 36 15 H 1S 0.00256 -0.00105 37 16 C 1S -0.00267 0.00049 38 1PX 0.00048 0.00134 39 1PY -0.00325 -0.00332 40 1PZ -0.00355 -0.00298 41 17 H 1S 0.00065 -0.00033 42 18 H 1S 0.00256 0.00105 43 19 O 1S 0.03920 -0.00003 44 1PX -0.16247 0.00018 45 1PY -0.00030 -0.27458 46 1PZ -0.06741 0.00008 47 20 C 1S 0.14296 0.21278 48 1PX 0.20780 0.37022 49 1PY 0.44534 0.23051 50 1PZ 0.09917 0.16507 51 21 O 1S -0.14431 -0.13226 52 1PX 0.19651 0.12068 53 1PY 0.36668 0.37650 54 1PZ 0.07930 0.04925 55 22 C 1S 0.14246 -0.21316 56 1PX 0.20692 -0.37079 57 1PY -0.44470 0.23155 58 1PZ 0.09879 -0.16534 59 23 O 1S -0.14399 0.13263 60 1PX 0.19624 -0.12119 61 1PY -0.36571 0.37740 62 1PZ 0.07918 -0.04946 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.23527 2 1PX 0.01158 1.01222 3 1PY 0.03717 0.01428 0.93932 4 1PZ 0.05747 0.00715 0.03220 0.97168 5 2 C 1S 0.26371 -0.04240 0.20054 -0.41820 1.23683 6 1PX 0.08277 0.37121 0.03694 -0.15332 -0.00832 7 1PY -0.21834 -0.02506 -0.03547 0.32154 0.05827 8 1PZ 0.41252 -0.22331 0.32440 -0.47055 -0.01376 9 3 C 1S -0.01236 0.00834 0.03103 -0.00258 -0.03563 10 1PX -0.00204 0.00284 0.00419 -0.00951 -0.01627 11 1PY -0.01635 0.00751 0.02320 -0.02192 -0.02952 12 1PZ -0.02940 -0.01718 0.05558 0.01375 0.01872 13 4 C 1S 0.27840 0.02443 -0.47312 0.00205 -0.01236 14 1PX 0.02401 0.83257 0.03336 -0.09846 0.00837 15 1PY 0.47315 -0.03264 -0.65321 0.01524 -0.03102 16 1PZ 0.00215 -0.09864 -0.01542 0.12414 -0.00259 17 5 H 1S 0.57527 0.07624 0.41836 0.65660 -0.04743 18 6 H 1S -0.04885 -0.00931 0.07418 0.00110 0.03846 19 7 C 1S -0.00512 0.00161 -0.00450 0.00846 0.06842 20 1PX 0.00936 -0.02018 0.00972 -0.02445 -0.16930 21 1PY -0.00592 -0.01160 -0.00038 0.01270 0.05875 22 1PZ -0.00634 0.04060 -0.01267 0.01091 0.12717 23 8 H 1S 0.00998 -0.04633 0.00920 -0.00533 -0.00773 24 9 C 1S -0.01320 -0.07238 0.00611 0.01405 -0.00803 25 1PX 0.02547 0.19268 -0.01437 -0.03510 0.01253 26 1PY 0.00458 0.05785 -0.00525 -0.00790 -0.00407 27 1PZ -0.01898 -0.15898 0.00750 0.02680 -0.01215 28 10 H 1S 0.00391 0.03076 -0.00276 -0.00296 0.01631 29 11 H 1S 0.04556 -0.01031 -0.07145 0.00198 0.01366 30 12 H 1S -0.04243 -0.00019 -0.02498 0.05924 0.56012 31 13 C 1S -0.01639 0.04029 0.00806 0.00651 -0.00530 32 1PX -0.00959 0.06628 0.01722 -0.00479 0.00196 33 1PY -0.01253 -0.04815 -0.00793 0.02286 -0.02203 34 1PZ -0.00337 0.05643 0.00519 -0.00572 -0.00107 35 14 H 1S 0.00199 -0.02716 -0.00183 0.00238 0.02445 36 15 H 1S 0.00460 -0.00357 -0.00280 -0.00253 0.01950 37 16 C 1S -0.01218 0.00996 -0.00971 0.02293 0.22199 38 1PX -0.01746 -0.02455 -0.01477 0.04278 0.37583 39 1PY -0.01027 0.01521 -0.00211 0.02144 0.16555 40 1PZ -0.01936 -0.01764 -0.02122 0.02353 0.23569 41 17 H 1S 0.04478 -0.01622 0.03021 -0.05863 -0.02992 42 18 H 1S -0.00013 0.05495 -0.00356 -0.00384 -0.02073 43 19 O 1S -0.00096 -0.00548 0.00054 0.00122 0.00220 44 1PX 0.00201 0.00850 -0.00068 0.00034 -0.00214 45 1PY 0.00186 0.01779 -0.00106 -0.00260 0.00981 46 1PZ 0.00168 0.01442 -0.00180 -0.00608 -0.01427 47 20 C 1S -0.00186 -0.00931 0.00117 0.00272 -0.00909 48 1PX 0.00044 0.00858 -0.00168 -0.00672 -0.00056 49 1PY -0.00003 -0.00019 0.00170 0.00026 0.00440 50 1PZ 0.00745 0.03487 0.00079 0.00080 0.01666 51 21 O 1S -0.00022 -0.00081 -0.00039 -0.00025 -0.00131 52 1PX -0.00017 -0.00285 0.00054 0.00659 0.02054 53 1PY 0.00100 0.00314 0.00062 -0.00016 -0.00204 54 1PZ -0.00460 -0.02431 0.00107 -0.00320 -0.02893 55 22 C 1S 0.00106 0.00783 -0.00065 -0.00054 0.00816 56 1PX 0.00090 0.00936 -0.00101 -0.00191 -0.00378 57 1PY 0.00145 0.00884 -0.00108 -0.00157 0.00291 58 1PZ -0.00280 -0.02598 0.00222 0.00211 -0.01109 59 23 O 1S 0.00006 0.00025 -0.00007 -0.00004 -0.00003 60 1PX -0.00237 -0.01642 0.00171 0.00296 0.00197 61 1PY -0.00042 -0.00518 -0.00038 0.00093 0.00010 62 1PZ 0.00508 0.03867 -0.00323 -0.00572 0.00777 6 7 8 9 10 6 1PX 0.88962 7 1PY 0.03091 0.99338 8 1PZ 0.03406 -0.01330 0.92124 9 3 C 1S -0.01624 0.02952 0.01871 1.23684 10 1PX -0.16598 0.04874 0.06923 -0.00836 0.88960 11 1PY -0.04873 0.03168 0.03477 -0.05827 -0.03093 12 1PZ 0.06927 -0.03478 -0.08222 -0.01375 0.03404 13 4 C 1S -0.00203 0.01635 -0.02940 0.26370 0.08293 14 1PX 0.00284 -0.00757 -0.01711 -0.04252 0.37111 15 1PY -0.00413 0.02320 -0.05560 -0.20047 -0.03688 16 1PZ -0.00952 0.02193 0.01374 -0.41822 -0.15353 17 5 H 1S -0.03015 0.04214 -0.05481 0.03846 -0.00246 18 6 H 1S -0.00248 -0.02472 0.07343 -0.04744 -0.03019 19 7 C 1S 0.21312 -0.09778 -0.13845 -0.00803 -0.02106 20 1PX -0.44150 0.20311 0.30391 0.01251 0.01933 21 1PY 0.16624 -0.04572 -0.10718 0.00407 0.02361 22 1PZ 0.34443 -0.14666 -0.20051 -0.01214 -0.02925 23 8 H 1S -0.01508 0.00621 0.00981 0.01630 0.05593 24 9 C 1S -0.02106 0.01379 0.01645 0.06840 0.21310 25 1PX 0.01935 0.00014 -0.01699 -0.16927 -0.44153 26 1PY -0.02361 0.01554 0.01418 -0.05876 -0.16631 27 1PZ -0.02926 0.00555 0.02038 0.12711 0.34435 28 10 H 1S 0.05595 -0.02489 -0.03475 -0.00772 -0.01507 29 11 H 1S 0.01289 -0.01185 -0.01285 0.56012 0.11086 30 12 H 1S 0.11086 0.78728 -0.05336 0.01366 0.01289 31 13 C 1S 0.01439 0.00997 0.00730 0.22200 -0.29014 32 1PX 0.02020 -0.01826 -0.00685 0.37582 -0.31149 33 1PY 0.04680 0.01680 0.02123 -0.16559 0.24234 34 1PZ 0.00533 -0.00934 -0.00081 0.23574 -0.31695 35 14 H 1S -0.02760 -0.01685 -0.02296 -0.02993 0.03944 36 15 H 1S -0.05565 -0.00520 -0.01027 -0.02073 -0.01612 37 16 C 1S -0.29015 -0.18012 -0.23981 -0.00530 0.01439 38 1PX -0.31152 -0.27221 -0.38074 0.00195 0.02021 39 1PY -0.24231 -0.00614 -0.15258 0.02203 -0.04680 40 1PZ -0.31693 -0.15795 -0.11469 -0.00107 0.00532 41 17 H 1S 0.03942 0.02124 0.02343 0.02446 -0.02763 42 18 H 1S -0.01611 0.03160 0.04641 0.01949 -0.05563 43 19 O 1S 0.00739 -0.00227 -0.00407 0.00220 0.00739 44 1PX -0.00397 -0.00044 0.00403 -0.00215 -0.00397 45 1PY 0.02935 -0.00972 -0.01828 -0.00981 -0.02935 46 1PZ -0.04638 0.01861 0.02608 -0.01427 -0.04638 47 20 C 1S -0.02101 0.00510 0.01229 0.00816 0.02738 48 1PX -0.02205 0.00744 0.00595 -0.00378 -0.01533 49 1PY 0.01786 -0.00142 -0.00641 -0.00292 -0.00753 50 1PZ 0.07979 -0.02615 -0.03657 -0.01108 -0.03891 51 21 O 1S -0.00071 -0.00202 0.00019 -0.00003 0.00007 52 1PX 0.04981 -0.01394 -0.02912 0.00197 0.00606 53 1PY -0.00753 0.00393 0.00433 -0.00009 -0.00112 54 1PZ -0.09959 0.04052 0.05648 0.00777 0.02822 55 22 C 1S 0.02737 -0.01307 -0.01862 -0.00909 -0.02100 56 1PX -0.01532 0.00837 0.01068 -0.00055 -0.02206 57 1PY 0.00752 -0.00241 -0.00503 -0.00439 -0.01785 58 1PZ -0.03891 0.01616 0.02492 0.01665 0.07978 59 23 O 1S 0.00007 0.00033 0.00008 -0.00131 -0.00071 60 1PX 0.00605 -0.00471 -0.00488 0.02053 0.04982 61 1PY 0.00113 0.00055 -0.00005 0.00204 0.00752 62 1PZ 0.02823 -0.01067 -0.01802 -0.02892 -0.09957 11 12 13 14 15 11 1PY 0.99337 12 1PZ 0.01332 0.92124 13 4 C 1S 0.21830 0.41248 1.23529 14 1PX 0.02503 -0.22345 0.01172 1.01223 15 1PY -0.03538 -0.32438 -0.03719 -0.01420 0.93930 16 1PZ -0.32150 -0.47057 0.05745 0.00713 -0.03221 17 5 H 1S 0.02472 0.07343 -0.04884 -0.00920 -0.07418 18 6 H 1S -0.04214 -0.05480 0.57529 0.07638 -0.41844 19 7 C 1S -0.01378 0.01645 -0.01323 -0.07236 -0.00615 20 1PX -0.00017 -0.01699 0.02553 0.19263 0.01448 21 1PY 0.01555 -0.01417 -0.00460 -0.05780 -0.00529 22 1PZ -0.00553 0.02038 -0.01903 -0.15896 -0.00759 23 8 H 1S 0.02488 -0.03474 0.00392 0.03074 0.00277 24 9 C 1S 0.09777 -0.13846 -0.00512 0.00162 0.00449 25 1PX -0.20312 0.30397 0.00936 -0.02021 -0.00971 26 1PY -0.04575 0.10724 0.00593 0.01159 -0.00037 27 1PZ 0.14661 -0.20051 -0.00632 0.04063 0.01266 28 10 H 1S -0.00621 0.00983 0.00997 -0.04633 -0.00922 29 11 H 1S -0.78727 -0.05348 -0.04244 -0.00019 0.02497 30 12 H 1S 0.01185 -0.01285 0.04556 -0.01041 0.07145 31 13 C 1S 0.18018 -0.23976 -0.01217 0.00998 0.00970 32 1PX 0.27227 -0.38065 -0.01748 -0.02453 0.01476 33 1PY -0.00619 0.15256 0.01026 -0.01522 -0.00213 34 1PZ 0.15802 -0.11465 -0.01937 -0.01760 0.02122 35 14 H 1S -0.02124 0.02340 0.04477 -0.01626 -0.03021 36 15 H 1S -0.03161 0.04640 -0.00011 0.05497 0.00357 37 16 C 1S -0.00998 0.00730 -0.01638 0.04033 -0.00803 38 1PX 0.01825 -0.00686 -0.00957 0.06631 -0.01719 39 1PY 0.01680 -0.02124 0.01256 0.04814 -0.00790 40 1PZ 0.00934 -0.00082 -0.00334 0.05646 -0.00516 41 17 H 1S 0.01686 -0.02296 0.00198 -0.02718 0.00182 42 18 H 1S 0.00520 -0.01024 0.00460 -0.00355 0.00280 43 19 O 1S 0.00227 -0.00407 -0.00097 -0.00548 -0.00055 44 1PX 0.00044 0.00403 0.00201 0.00849 0.00069 45 1PY -0.00972 0.01828 -0.00186 -0.01778 -0.00107 46 1PZ -0.01861 0.02608 0.00169 0.01443 0.00181 47 20 C 1S 0.01308 -0.01864 0.00106 0.00784 0.00065 48 1PX -0.00837 0.01070 0.00091 0.00935 0.00101 49 1PY -0.00241 0.00503 -0.00146 -0.00885 -0.00108 50 1PZ -0.01616 0.02493 -0.00281 -0.02600 -0.00223 51 21 O 1S -0.00033 0.00008 0.00006 0.00025 0.00007 52 1PX 0.00471 -0.00488 -0.00238 -0.01642 -0.00172 53 1PY 0.00055 0.00004 0.00042 0.00518 -0.00038 54 1PZ 0.01066 -0.01803 0.00509 0.03870 0.00325 55 22 C 1S -0.00509 0.01229 -0.00186 -0.00928 -0.00118 56 1PX -0.00744 0.00595 0.00044 0.00854 0.00169 57 1PY -0.00142 0.00641 0.00003 0.00019 0.00170 58 1PZ 0.02614 -0.03657 0.00747 0.03490 -0.00079 59 23 O 1S 0.00202 0.00019 -0.00022 -0.00081 0.00039 60 1PX 0.01394 -0.02913 -0.00016 -0.00283 -0.00054 61 1PY 0.00393 -0.00433 -0.00100 -0.00315 0.00062 62 1PZ -0.04052 0.05648 -0.00461 -0.02432 -0.00107 16 17 18 19 20 16 1PZ 0.97165 17 5 H 1S 0.00108 0.84872 18 6 H 1S 0.65651 -0.01719 0.84870 19 7 C 1S 0.01406 0.01868 0.00455 1.22636 20 1PX -0.03515 -0.04363 -0.01014 -0.05546 0.99878 21 1PY 0.00790 0.01315 0.00232 0.04950 -0.04128 22 1PZ 0.02684 0.03169 0.00697 -0.01888 -0.04877 23 8 H 1S -0.00297 -0.00301 0.00458 0.54670 -0.17629 24 9 C 1S 0.00845 0.00454 0.01868 0.27527 -0.04744 25 1PX -0.02443 -0.01011 -0.04362 -0.04750 0.29554 26 1PY -0.01271 -0.00232 -0.01316 0.45665 0.00630 27 1PZ 0.01087 0.00694 0.03167 0.04264 -0.12192 28 10 H 1S -0.00531 0.00458 -0.00300 -0.03887 0.00305 29 11 H 1S 0.05925 -0.02374 -0.01784 0.01178 0.00912 30 12 H 1S 0.00201 -0.01785 -0.02374 -0.01275 0.03160 31 13 C 1S 0.02294 0.00470 0.03080 -0.01490 0.03086 32 1PX 0.04280 0.00373 0.05497 -0.01185 0.03157 33 1PY -0.02144 0.00640 -0.01749 -0.00746 0.01364 34 1PZ 0.02355 0.00013 0.02719 -0.00835 0.01948 35 14 H 1S -0.05863 0.00920 -0.01990 0.00802 -0.01639 36 15 H 1S -0.00388 0.00001 -0.00233 0.00149 -0.00613 37 16 C 1S 0.00650 0.03080 0.00469 -0.01182 0.00528 38 1PX -0.00481 0.05498 0.00372 -0.01451 0.02054 39 1PY -0.02288 0.01749 -0.00641 -0.00670 0.00946 40 1PZ -0.00574 0.02719 0.00012 0.01003 0.00136 41 17 H 1S 0.00239 -0.01990 0.00920 -0.01602 0.02793 42 18 H 1S -0.00253 -0.00231 0.00000 0.04114 -0.07859 43 19 O 1S 0.00122 0.00085 0.00085 -0.00745 -0.01917 44 1PX 0.00034 0.00026 0.00026 0.09223 0.09877 45 1PY 0.00260 0.00146 -0.00146 -0.03409 -0.05934 46 1PZ -0.00608 -0.00643 -0.00643 0.03674 0.07012 47 20 C 1S -0.00054 0.00251 0.00278 0.29005 0.42677 48 1PX -0.00192 -0.00700 -0.00239 -0.33520 -0.31484 49 1PY 0.00157 0.00073 -0.00054 -0.09099 -0.14593 50 1PZ 0.00212 0.01042 -0.00222 -0.17899 -0.32294 51 21 O 1S -0.00004 0.00014 0.00005 0.00828 0.00588 52 1PX 0.00296 0.00749 0.00154 0.10965 0.10381 53 1PY -0.00093 -0.00026 -0.00039 0.01181 0.03125 54 1PZ -0.00574 -0.01163 0.00061 0.05182 0.08047 55 22 C 1S 0.00272 0.00278 0.00252 -0.02505 -0.00982 56 1PX -0.00672 -0.00238 -0.00701 0.00909 0.00248 57 1PY -0.00026 0.00054 -0.00073 -0.00505 0.00290 58 1PZ 0.00078 -0.00222 0.01042 0.00874 -0.01743 59 23 O 1S -0.00025 0.00005 0.00014 0.00504 0.00097 60 1PX 0.00659 0.00154 0.00750 -0.02330 -0.00619 61 1PY 0.00017 0.00039 0.00026 0.01658 -0.00920 62 1PZ -0.00319 0.00062 -0.01163 -0.02062 0.03513 21 22 23 24 25 21 1PY 0.96304 22 1PZ -0.01782 1.03373 23 8 H 1S 0.37810 -0.68047 0.84752 24 9 C 1S -0.45665 0.04260 -0.03887 1.22635 25 1PX -0.00617 -0.12194 0.00304 -0.05545 0.99880 26 1PY -0.68585 -0.03812 -0.04224 -0.04951 0.04130 27 1PZ 0.03802 0.23117 -0.01461 -0.01890 -0.04878 28 10 H 1S 0.04224 -0.01461 -0.03081 0.54672 -0.17615 29 11 H 1S -0.02128 -0.00661 -0.00656 -0.01274 0.03158 30 12 H 1S -0.00349 -0.02052 -0.00073 0.01179 0.00909 31 13 C 1S -0.00605 -0.02345 0.00291 -0.01182 0.00527 32 1PX -0.00854 -0.02744 0.00053 -0.01450 0.02053 33 1PY -0.00647 -0.01435 -0.00141 0.00670 -0.00946 34 1PZ -0.00054 -0.01494 0.00351 0.01004 0.00136 35 14 H 1S 0.00298 0.01388 -0.00484 -0.01603 0.02796 36 15 H 1S 0.00057 0.00001 0.01127 0.04114 -0.07859 37 16 C 1S -0.00969 0.00342 -0.00731 -0.01490 0.03086 38 1PX -0.01914 -0.02722 -0.00666 -0.01185 0.03159 39 1PY -0.00131 0.00226 0.00135 0.00745 -0.01363 40 1PZ 0.00737 0.00007 -0.01066 -0.00835 0.01949 41 17 H 1S -0.01186 -0.02531 0.02137 0.00802 -0.01639 42 18 H 1S 0.02802 0.05220 0.00607 0.00148 -0.00612 43 19 O 1S 0.01452 -0.00253 0.01205 -0.00745 -0.01917 44 1PX 0.02852 0.06836 -0.05988 0.09223 0.09876 45 1PY -0.03804 -0.05098 0.04788 0.03408 0.05933 46 1PZ 0.00963 -0.00712 0.00755 0.03674 0.07012 47 20 C 1S 0.19121 0.28068 -0.04117 -0.02505 -0.00982 48 1PX -0.22084 -0.34655 0.06543 0.00910 0.00248 49 1PY 0.04173 -0.08625 0.03051 0.00505 -0.00289 50 1PZ -0.11084 0.01749 -0.03212 0.00874 -0.01744 51 21 O 1S -0.00781 0.00671 -0.00223 0.00504 0.00097 52 1PX 0.07082 0.10874 -0.04048 -0.02330 -0.00618 53 1PY 0.01280 0.01327 -0.00157 -0.01659 0.00920 54 1PZ 0.02749 -0.01418 0.06707 -0.02062 0.03514 55 22 C 1S 0.02781 -0.01486 0.05211 0.29005 0.42676 56 1PX -0.05220 -0.00552 -0.04978 -0.33519 -0.31482 57 1PY -0.02700 -0.00740 0.01484 0.09096 0.14588 58 1PZ -0.01872 0.00705 -0.00804 -0.17902 -0.32297 59 23 O 1S -0.00954 0.00086 -0.00034 0.00828 0.00588 60 1PX 0.05723 0.01092 0.02728 0.10965 0.10381 61 1PY -0.03395 0.00096 -0.00181 -0.01180 -0.03123 62 1PZ 0.01702 -0.01965 0.00143 0.05182 0.08047 26 27 28 29 30 26 1PY 0.96305 27 1PZ 0.01781 1.03371 28 10 H 1S -0.37806 -0.68050 0.84751 29 11 H 1S 0.00349 -0.02050 -0.00074 0.86243 30 12 H 1S 0.02127 -0.00658 -0.00657 0.01038 0.86242 31 13 C 1S 0.00969 0.00343 -0.00731 -0.04127 0.03862 32 1PX 0.01915 -0.02721 -0.00666 -0.05818 0.00217 33 1PY -0.00131 -0.00226 -0.00135 0.02472 0.07469 34 1PZ -0.00737 0.00007 -0.01065 -0.03956 0.00241 35 14 H 1S 0.01188 -0.02533 0.02137 -0.01100 -0.01733 36 15 H 1S -0.02803 0.05218 0.00607 0.00022 -0.01163 37 16 C 1S 0.00606 -0.02344 0.00291 0.03862 -0.04126 38 1PX 0.00856 -0.02744 0.00053 0.00219 -0.05817 39 1PY -0.00646 0.01434 0.00141 -0.07469 -0.02471 40 1PZ 0.00055 -0.01494 0.00351 0.00240 -0.03955 41 17 H 1S -0.00299 0.01388 -0.00484 -0.01734 -0.01101 42 18 H 1S -0.00057 0.00000 0.01128 -0.01163 0.00022 43 19 O 1S -0.01453 -0.00253 0.01205 0.00015 0.00015 44 1PX -0.02851 0.06838 -0.05988 -0.00241 -0.00241 45 1PY -0.03803 0.05098 -0.04787 -0.00237 0.00236 46 1PZ -0.00962 -0.00712 0.00756 0.00252 0.00252 47 20 C 1S -0.02782 -0.01487 0.05211 -0.00401 0.00112 48 1PX 0.05222 -0.00552 -0.04977 0.00379 0.00243 49 1PY -0.02700 0.00741 -0.01485 -0.00017 0.00550 50 1PZ 0.01871 0.00705 -0.00803 0.00319 -0.00232 51 21 O 1S 0.00954 0.00086 -0.00034 0.00038 0.00083 52 1PX -0.05724 0.01092 0.02728 -0.00362 -0.00982 53 1PY -0.03396 -0.00097 0.00182 -0.00190 0.00359 54 1PZ -0.01700 -0.01966 0.00142 -0.00023 0.00570 55 22 C 1S -0.19119 0.28074 -0.04117 0.00112 -0.00401 56 1PX 0.22081 -0.34659 0.06544 0.00244 0.00379 57 1PY 0.04176 0.08624 -0.03051 -0.00550 0.00017 58 1PZ 0.11083 0.01741 -0.03212 -0.00231 0.00320 59 23 O 1S 0.00781 0.00671 -0.00223 0.00083 0.00038 60 1PX -0.07082 0.10875 -0.04049 -0.00982 -0.00362 61 1PY 0.01279 -0.01326 0.00157 -0.00359 0.00190 62 1PZ -0.02748 -0.01416 0.06707 0.00569 -0.00024 31 32 33 34 35 31 13 C 1S 1.21260 32 1PX -0.03418 0.98356 33 1PY -0.01420 0.01857 0.94499 34 1PZ -0.03572 -0.03966 0.02117 1.00339 35 14 H 1S 0.50454 0.00664 -0.28719 -0.79036 0.89800 36 15 H 1S 0.47683 -0.71139 -0.25234 0.39893 -0.05298 37 16 C 1S 0.21099 0.02385 0.43595 0.01351 -0.03157 38 1PX 0.02390 0.11142 0.01881 0.00579 -0.01219 39 1PY -0.43596 -0.01872 -0.72851 -0.00813 0.05076 40 1PZ 0.01339 0.00579 0.00791 0.10007 -0.00500 41 17 H 1S -0.03158 -0.01219 -0.05076 -0.00501 -0.03778 42 18 H 1S -0.02552 -0.00068 -0.04448 -0.00512 0.05356 43 19 O 1S -0.00156 -0.00250 0.00035 -0.00021 -0.00057 44 1PX 0.00452 0.00291 -0.00209 0.00057 0.00219 45 1PY 0.00105 0.00243 -0.00310 -0.00104 0.00425 46 1PZ 0.00682 0.01186 0.00043 0.00352 0.00264 47 20 C 1S 0.00221 0.00039 0.00309 0.00089 -0.00178 48 1PX 0.00013 0.00181 -0.00067 0.00020 -0.00038 49 1PY -0.00082 -0.00053 -0.00082 -0.00022 0.00076 50 1PZ -0.00572 -0.00164 -0.00517 -0.00314 0.00473 51 21 O 1S -0.00020 -0.00018 -0.00027 -0.00006 0.00007 52 1PX -0.00167 -0.00274 -0.00046 -0.00089 0.00078 53 1PY 0.00160 0.00187 0.00038 0.00070 -0.00010 54 1PZ 0.00723 0.00493 0.00546 0.00419 -0.00501 55 22 C 1S 0.00888 0.01028 -0.00577 0.00150 0.00640 56 1PX -0.00529 0.00312 0.00431 -0.00174 -0.00293 57 1PY 0.00315 0.00498 -0.00247 -0.00010 0.00253 58 1PZ -0.00515 -0.01814 0.00388 -0.00091 -0.00773 59 23 O 1S 0.00026 0.00022 -0.00030 0.00032 0.00002 60 1PX -0.00220 -0.01028 0.00074 -0.00293 -0.00160 61 1PY -0.00103 -0.00166 -0.00018 0.00063 -0.00117 62 1PZ 0.00280 0.01453 -0.00356 0.00240 0.00860 36 37 38 39 40 36 15 H 1S 0.90860 37 16 C 1S -0.02552 1.21260 38 1PX -0.00068 -0.03418 0.98356 39 1PY 0.04448 0.01421 -0.01856 0.94500 40 1PZ -0.00511 -0.03572 -0.03965 -0.02118 1.00339 41 17 H 1S 0.05353 0.50455 0.00644 0.28739 -0.79028 42 18 H 1S -0.05766 0.47682 -0.71134 0.25215 0.39916 43 19 O 1S 0.00187 -0.00156 -0.00251 -0.00035 -0.00021 44 1PX -0.00362 0.00452 0.00291 0.00209 0.00057 45 1PY -0.00720 -0.00105 -0.00243 -0.00309 0.00104 46 1PZ -0.01163 0.00682 0.01186 -0.00043 0.00352 47 20 C 1S 0.00438 0.00888 0.01027 0.00577 0.00150 48 1PX -0.00193 -0.00529 0.00313 -0.00431 -0.00174 49 1PY -0.00139 -0.00315 -0.00498 -0.00247 0.00010 50 1PZ -0.00643 -0.00515 -0.01815 -0.00388 -0.00091 51 21 O 1S 0.00014 0.00026 0.00022 0.00030 0.00032 52 1PX 0.00024 -0.00220 -0.01029 -0.00074 -0.00293 53 1PY -0.00117 0.00103 0.00166 -0.00018 -0.00063 54 1PZ 0.00416 0.00281 0.01454 0.00356 0.00240 55 22 C 1S -0.01089 0.00221 0.00038 -0.00309 0.00089 56 1PX 0.00034 0.00013 0.00181 0.00067 0.00020 57 1PY -0.00483 0.00082 0.00053 -0.00082 0.00022 58 1PZ 0.02103 -0.00572 -0.00164 0.00516 -0.00314 59 23 O 1S -0.00005 -0.00020 -0.00018 0.00027 -0.00006 60 1PX 0.00848 -0.00167 -0.00274 0.00045 -0.00089 61 1PY 0.00250 -0.00160 -0.00187 0.00037 -0.00070 62 1PZ -0.02249 0.00723 0.00493 -0.00546 0.00419 41 42 43 44 45 41 17 H 1S 0.89800 42 18 H 1S -0.05298 0.90861 43 19 O 1S -0.00057 0.00187 1.87729 44 1PX 0.00219 -0.00362 0.24024 1.43966 45 1PY -0.00425 0.00720 0.00001 0.00000 1.18928 46 1PZ 0.00264 -0.01163 0.09364 -0.11798 0.00002 47 20 C 1S 0.00640 -0.01089 0.10656 -0.26249 0.33286 48 1PX -0.00293 0.00035 0.14690 -0.10005 0.35910 49 1PY -0.00253 0.00483 -0.18312 0.42362 -0.41694 50 1PZ -0.00772 0.02104 0.06039 -0.20937 0.16301 51 21 O 1S 0.00002 -0.00005 -0.00190 -0.01633 -0.01484 52 1PX -0.00159 0.00848 -0.05743 0.05935 -0.08908 53 1PY 0.00117 -0.00250 0.08392 -0.11742 0.13606 54 1PZ 0.00859 -0.02249 -0.02365 0.14223 -0.04936 55 22 C 1S -0.00178 0.00438 0.10657 -0.26251 -0.33286 56 1PX -0.00038 -0.00193 0.14690 -0.10001 -0.35909 57 1PY -0.00076 0.00138 0.18314 -0.42366 -0.41695 58 1PZ 0.00473 -0.00643 0.06038 -0.20937 -0.16299 59 23 O 1S 0.00007 0.00014 -0.00190 -0.01633 0.01485 60 1PX 0.00078 0.00024 -0.05743 0.05934 0.08906 61 1PY 0.00010 0.00117 -0.08394 0.11743 0.13605 62 1PZ -0.00501 0.00416 -0.02364 0.14225 0.04935 46 47 48 49 50 46 1PZ 1.76683 47 20 C 1S -0.09245 1.22089 48 1PX -0.19796 -0.04697 0.83798 49 1PY 0.16245 0.00998 0.03969 0.83798 50 1PZ 0.25363 -0.01847 0.05793 0.02456 0.76974 51 21 O 1S -0.00611 0.14192 0.12493 0.23314 0.05030 52 1PX 0.13134 -0.25064 0.26715 -0.45499 -0.28314 53 1PY -0.04420 -0.51594 -0.44364 -0.45596 -0.18468 54 1PZ -0.16264 -0.07356 -0.29118 -0.20437 0.71915 55 22 C 1S -0.09243 -0.01366 0.02366 -0.00164 0.01866 56 1PX -0.19796 0.02366 -0.03221 0.01359 -0.02927 57 1PY -0.16243 0.00164 -0.01360 0.00026 0.00179 58 1PZ 0.25367 0.01867 -0.02927 -0.00179 0.01419 59 23 O 1S -0.00611 0.00290 0.00204 -0.00683 0.00139 60 1PX 0.13135 -0.00215 0.01864 -0.00677 0.03559 61 1PY 0.04420 0.05339 0.05344 -0.07435 0.02297 62 1PZ -0.16266 -0.00705 0.03348 0.00346 -0.04495 51 52 53 54 55 51 21 O 1S 1.91041 52 1PX 0.12284 1.61283 53 1PY 0.24422 -0.29504 1.26967 54 1PZ 0.05319 0.12229 -0.12287 1.47272 55 22 C 1S 0.00290 -0.00214 -0.05337 -0.00705 1.22087 56 1PX 0.00203 0.01865 -0.05343 0.03348 -0.04698 57 1PY 0.00683 0.00678 -0.07434 -0.00346 -0.00998 58 1PZ 0.00139 0.03559 -0.02296 -0.04494 -0.01847 59 23 O 1S 0.00067 -0.00374 0.00260 -0.00193 0.14192 60 1PX -0.00374 0.00554 0.02573 -0.02922 -0.25071 61 1PY -0.00260 -0.02574 0.05895 -0.01144 0.51590 62 1PZ -0.00193 -0.02922 0.01144 0.05888 -0.07355 56 57 58 59 60 56 1PX 0.83798 57 1PY -0.03968 0.83798 58 1PZ 0.05794 -0.02456 0.76976 59 23 O 1S 0.12496 -0.23314 0.05031 1.91040 60 1PX 0.26708 0.45505 -0.28317 0.12287 1.61274 61 1PY 0.44368 -0.45587 0.18468 -0.24422 0.29508 62 1PZ -0.29123 0.20439 0.71912 0.05320 0.12228 61 62 61 1PY 1.26977 62 1PZ 0.12288 1.47272 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.23527 2 1PX 0.00000 1.01222 3 1PY 0.00000 0.00000 0.93932 4 1PZ 0.00000 0.00000 0.00000 0.97168 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.23683 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 0.88962 7 1PY 0.00000 0.99338 8 1PZ 0.00000 0.00000 0.92124 9 3 C 1S 0.00000 0.00000 0.00000 1.23684 10 1PX 0.00000 0.00000 0.00000 0.00000 0.88960 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 0.99337 12 1PZ 0.00000 0.92124 13 4 C 1S 0.00000 0.00000 1.23529 14 1PX 0.00000 0.00000 0.00000 1.01223 15 1PY 0.00000 0.00000 0.00000 0.00000 0.93930 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 0.97165 17 5 H 1S 0.00000 0.84872 18 6 H 1S 0.00000 0.00000 0.84870 19 7 C 1S 0.00000 0.00000 0.00000 1.22636 20 1PX 0.00000 0.00000 0.00000 0.00000 0.99878 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 1PY 0.96304 22 1PZ 0.00000 1.03373 23 8 H 1S 0.00000 0.00000 0.84752 24 9 C 1S 0.00000 0.00000 0.00000 1.22635 25 1PX 0.00000 0.00000 0.00000 0.00000 0.99880 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 1PY 0.96305 27 1PZ 0.00000 1.03371 28 10 H 1S 0.00000 0.00000 0.84751 29 11 H 1S 0.00000 0.00000 0.00000 0.86243 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86242 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 1.21260 32 1PX 0.00000 0.98356 33 1PY 0.00000 0.00000 0.94499 34 1PZ 0.00000 0.00000 0.00000 1.00339 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.89800 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 H 1S 0.90860 37 16 C 1S 0.00000 1.21260 38 1PX 0.00000 0.00000 0.98356 39 1PY 0.00000 0.00000 0.00000 0.94500 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.00339 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 0.89800 42 18 H 1S 0.00000 0.90861 43 19 O 1S 0.00000 0.00000 1.87729 44 1PX 0.00000 0.00000 0.00000 1.43966 45 1PY 0.00000 0.00000 0.00000 0.00000 1.18928 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 1.76683 47 20 C 1S 0.00000 1.22089 48 1PX 0.00000 0.00000 0.83798 49 1PY 0.00000 0.00000 0.00000 0.83798 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.76974 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 1.91041 52 1PX 0.00000 1.61283 53 1PY 0.00000 0.00000 1.26967 54 1PZ 0.00000 0.00000 0.00000 1.47272 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 1.22087 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 0.83798 57 1PY 0.00000 0.83798 58 1PZ 0.00000 0.00000 0.76976 59 23 O 1S 0.00000 0.00000 0.00000 1.91040 60 1PX 0.00000 0.00000 0.00000 0.00000 1.61274 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 1.26977 62 1PZ 0.00000 1.47272 Gross orbital populations: 1 1 1 C 1S 1.23527 2 1PX 1.01222 3 1PY 0.93932 4 1PZ 0.97168 5 2 C 1S 1.23683 6 1PX 0.88962 7 1PY 0.99338 8 1PZ 0.92124 9 3 C 1S 1.23684 10 1PX 0.88960 11 1PY 0.99337 12 1PZ 0.92124 13 4 C 1S 1.23529 14 1PX 1.01223 15 1PY 0.93930 16 1PZ 0.97165 17 5 H 1S 0.84872 18 6 H 1S 0.84870 19 7 C 1S 1.22636 20 1PX 0.99878 21 1PY 0.96304 22 1PZ 1.03373 23 8 H 1S 0.84752 24 9 C 1S 1.22635 25 1PX 0.99880 26 1PY 0.96305 27 1PZ 1.03371 28 10 H 1S 0.84751 29 11 H 1S 0.86243 30 12 H 1S 0.86242 31 13 C 1S 1.21260 32 1PX 0.98356 33 1PY 0.94499 34 1PZ 1.00339 35 14 H 1S 0.89800 36 15 H 1S 0.90860 37 16 C 1S 1.21260 38 1PX 0.98356 39 1PY 0.94500 40 1PZ 1.00339 41 17 H 1S 0.89800 42 18 H 1S 0.90861 43 19 O 1S 1.87729 44 1PX 1.43966 45 1PY 1.18928 46 1PZ 1.76683 47 20 C 1S 1.22089 48 1PX 0.83798 49 1PY 0.83798 50 1PZ 0.76974 51 21 O 1S 1.91041 52 1PX 1.61283 53 1PY 1.26967 54 1PZ 1.47272 55 22 C 1S 1.22087 56 1PX 0.83798 57 1PY 0.83798 58 1PZ 0.76976 59 23 O 1S 1.91040 60 1PX 1.61274 61 1PY 1.26977 62 1PZ 1.47272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158492 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.041065 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.041058 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158473 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848719 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848703 7 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 4.221907 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847522 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.221917 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847512 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862425 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862424 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 H 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 4.144538 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.898001 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.908600 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.144549 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897997 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908606 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 6.273054 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.666585 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265627 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.666590 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265638 Mulliken charges: 1 1 C -0.158492 2 C -0.041065 3 C -0.041058 4 C -0.158473 5 H 0.151281 6 H 0.151297 7 C -0.221907 8 H 0.152478 9 C -0.221917 10 H 0.152488 11 H 0.137575 12 H 0.137576 13 C -0.144538 14 H 0.101999 15 H 0.091400 16 C -0.144549 17 H 0.102003 18 H 0.091394 19 O -0.273054 20 C 0.333415 21 O -0.265627 22 C 0.333410 23 O -0.265638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007211 2 C 0.096511 3 C 0.096517 4 C -0.007175 7 C -0.069429 9 C -0.069428 13 C 0.048861 16 C 0.048848 19 O -0.273054 20 C 0.333415 21 O -0.265627 22 C 0.333410 23 O -0.265638 APT charges: 1 1 C -0.158492 2 C -0.041065 3 C -0.041058 4 C -0.158473 5 H 0.151281 6 H 0.151297 7 C -0.221907 8 H 0.152478 9 C -0.221917 10 H 0.152488 11 H 0.137575 12 H 0.137576 13 C -0.144538 14 H 0.101999 15 H 0.091400 16 C -0.144549 17 H 0.102003 18 H 0.091394 19 O -0.273054 20 C 0.333415 21 O -0.265627 22 C 0.333410 23 O -0.265638 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007211 2 C 0.096511 3 C 0.096517 4 C -0.007175 7 C -0.069429 9 C -0.069428 13 C 0.048861 16 C 0.048848 19 O -0.273054 20 C 0.333415 21 O -0.265627 22 C 0.333410 23 O -0.265638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7181 Y= -0.0003 Z= -1.5179 Tot= 6.8874 N-N= 4.699825662520D+02 E-N=-8.416457584735D+02 KE=-4.728547408288D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.580275 -1.408879 2 O -1.467836 -1.336095 3 O -1.442402 -1.221536 4 O -1.367786 -1.149118 5 O -1.243229 -1.114940 6 O -1.203351 -1.118865 7 O -1.177247 -1.099515 8 O -0.990580 -0.895713 9 O -0.890435 -0.836687 10 O -0.879448 -0.823899 11 O -0.834909 -0.757202 12 O -0.813396 -0.752203 13 O -0.686537 -0.650576 14 O -0.669094 -0.662312 15 O -0.664116 -0.622719 16 O -0.650588 -0.608127 17 O -0.628780 -0.585806 18 O -0.597515 -0.573066 19 O -0.587506 -0.525658 20 O -0.568607 -0.496387 21 O -0.554281 -0.519851 22 O -0.544786 -0.521855 23 O -0.535465 -0.512014 24 O -0.535137 -0.502922 25 O -0.532203 -0.511871 26 O -0.488714 -0.468512 27 O -0.475771 -0.498337 28 O -0.465613 -0.444779 29 O -0.449049 -0.424908 30 O -0.443426 -0.434720 31 O -0.426303 -0.393182 32 O -0.421303 -0.395426 33 O -0.366895 -0.382669 34 O -0.362064 -0.392389 35 V -0.026326 -0.292956 36 V -0.008875 -0.289438 37 V 0.017440 -0.268735 38 V 0.058934 -0.234587 39 V 0.066571 -0.253306 40 V 0.081193 -0.228807 41 V 0.106526 -0.254762 42 V 0.111250 -0.211185 43 V 0.113560 -0.228286 44 V 0.116687 -0.259854 45 V 0.117548 -0.236031 46 V 0.126266 -0.288739 47 V 0.133645 -0.255090 48 V 0.135290 -0.210853 49 V 0.138910 -0.206983 50 V 0.145907 -0.267149 51 V 0.147003 -0.278653 52 V 0.151969 -0.260938 53 V 0.152033 -0.203877 54 V 0.156863 -0.249296 55 V 0.158829 -0.237888 56 V 0.159868 -0.256041 57 V 0.168360 -0.238306 58 V 0.175045 -0.191805 59 V 0.187177 -0.198359 60 V 0.202803 -0.103077 61 V 0.233050 -0.076618 62 V 0.237121 -0.085930 Total kinetic energy from orbitals=-4.728547408288D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.393 -0.007 106.568 -8.573 0.002 60.236 Calling FoFJK, ICntrl= 100147 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 -0.012858223 -0.094459001 -0.000789405 2 6 0.044130358 -0.045529713 -0.032897660 3 6 0.044177746 0.045558821 -0.032846700 4 6 -0.013035022 0.094434727 -0.000830326 5 1 0.011200159 0.007113505 0.020439832 6 1 0.011208592 -0.007114491 0.020431291 7 6 -0.074289482 0.071276803 0.014010834 8 1 -0.008194160 0.019482839 -0.022962754 9 6 -0.074290594 -0.071251175 0.014031666 10 1 -0.008198512 -0.019489252 -0.022981452 11 1 0.001058728 -0.031915772 -0.002170866 12 1 0.001061563 0.031914490 -0.002165663 13 6 -0.010090435 0.001877685 0.001052231 14 1 0.003847806 -0.000101995 0.000800987 15 1 -0.013663959 0.002834426 -0.003882330 16 6 -0.010103318 -0.001883107 0.001040041 17 1 0.003849204 0.000097959 0.000800445 18 1 -0.013666422 -0.002833246 -0.003886795 19 8 0.032486533 0.000061171 0.032151955 20 6 0.043316015 0.017602822 0.003394898 21 8 -0.000636437 0.006205780 0.006935793 22 6 0.043304516 -0.017597221 0.003372398 23 8 -0.000614655 -0.006286057 0.006951579 ------------------------------------------------------------------- Cartesian Forces: Max 0.094459001 RMS 0.030092093 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074106072 RMS 0.014180905 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05075 -0.00133 0.00202 0.00537 0.00948 Eigenvalues --- 0.01110 0.01325 0.01411 0.01870 0.02189 Eigenvalues --- 0.02251 0.02655 0.02865 0.03240 0.03438 Eigenvalues --- 0.03588 0.03731 0.04162 0.04180 0.04534 Eigenvalues --- 0.04568 0.04621 0.05002 0.05281 0.06175 Eigenvalues --- 0.06310 0.07341 0.07604 0.07993 0.08121 Eigenvalues --- 0.08795 0.10182 0.10358 0.10625 0.12404 Eigenvalues --- 0.13726 0.15866 0.17247 0.18232 0.28054 Eigenvalues --- 0.31649 0.32338 0.32438 0.33174 0.36475 Eigenvalues --- 0.37908 0.39638 0.39808 0.40350 0.40942 Eigenvalues --- 0.41610 0.41882 0.42517 0.43511 0.44486 Eigenvalues --- 0.45392 0.49169 0.49543 0.54957 0.60931 Eigenvalues --- 0.73185 1.19516 1.20742 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D6 1 -0.56397 -0.56395 0.13122 -0.13121 0.12792 D34 D33 D3 D72 D64 1 -0.12790 -0.11978 0.11977 -0.11617 0.11617 RFO step: Lambda0=3.728784125D-02 Lambda=-6.55123509D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.03245920 RMS(Int)= 0.00344898 Iteration 2 RMS(Cart)= 0.00520028 RMS(Int)= 0.00061063 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00061061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68853 0.02285 0.00000 -0.01759 -0.01761 2.67091 R2 2.72121 -0.07411 0.00000 -0.04850 -0.04865 2.67256 R3 2.01469 0.02139 0.00000 0.02228 0.02228 2.03697 R4 3.77945 -0.03696 0.00000 0.24449 0.24405 4.02350 R5 2.00299 0.03167 0.00000 0.02252 0.02252 2.02550 R6 2.81087 0.01625 0.00000 -0.00433 -0.00404 2.80683 R7 2.68865 0.02278 0.00000 -0.00239 -0.00250 2.68615 R8 3.77945 -0.03695 0.00000 -0.01145 -0.01098 3.76847 R9 2.00298 0.03167 0.00000 0.02794 0.02794 2.03092 R10 2.81088 0.01623 0.00000 0.00719 0.00700 2.81788 R11 2.01469 0.02139 0.00000 0.02159 0.02159 2.03628 R12 2.01491 0.03052 0.00000 0.01285 0.01285 2.02777 R13 2.63197 0.06513 0.00000 0.01972 0.02026 2.65223 R14 2.71173 0.06165 0.00000 0.02240 0.02282 2.73455 R15 2.01486 0.03054 0.00000 0.02253 0.02253 2.03739 R16 2.71170 0.06167 0.00000 0.03979 0.03966 2.75137 R17 2.11510 -0.00093 0.00000 -0.00093 -0.00093 2.11417 R18 2.11513 0.00791 0.00000 0.00697 0.00697 2.12210 R19 2.88451 -0.00364 0.00000 -0.00182 -0.00170 2.88281 R20 2.11510 -0.00093 0.00000 -0.00062 -0.00062 2.11448 R21 2.11514 0.00791 0.00000 0.00902 0.00902 2.12416 R22 2.64220 0.02973 0.00000 0.01442 0.01420 2.65640 R23 2.64208 0.02978 0.00000 0.00613 0.00555 2.64764 R24 2.30498 0.00641 0.00000 0.00103 0.00103 2.30601 R25 2.30493 0.00649 0.00000 0.00068 0.00068 2.30561 A1 2.04341 0.00759 0.00000 0.01117 0.01106 2.05448 A2 2.06683 0.00347 0.00000 0.01200 0.01190 2.07873 A3 2.16325 -0.01050 0.00000 -0.01926 -0.01946 2.14379 A4 1.75814 0.00227 0.00000 -0.02978 -0.02909 1.72905 A5 2.07977 0.00212 0.00000 0.01602 0.01329 2.09306 A6 1.99885 -0.00236 0.00000 0.03596 0.03406 2.03291 A7 1.71952 -0.00516 0.00000 -0.04072 -0.04030 1.67922 A8 1.70994 0.00550 0.00000 -0.04761 -0.04718 1.66276 A9 2.07679 -0.00102 0.00000 0.01030 0.00700 2.08378 A10 1.75790 0.00229 0.00000 0.00728 0.00780 1.76570 A11 2.07970 0.00212 0.00000 -0.00474 -0.00466 2.07504 A12 1.99907 -0.00237 0.00000 0.01363 0.01302 2.01208 A13 1.71950 -0.00516 0.00000 -0.00923 -0.00941 1.71009 A14 1.70992 0.00550 0.00000 0.00637 0.00613 1.71605 A15 2.07679 -0.00102 0.00000 -0.01098 -0.01060 2.06618 A16 2.04332 0.00762 0.00000 0.01018 0.00991 2.05324 A17 2.16324 -0.01051 0.00000 -0.01698 -0.01720 2.14604 A18 2.06684 0.00345 0.00000 0.01171 0.01153 2.07837 A19 1.70582 -0.00120 0.00000 -0.05240 -0.05065 1.65517 A20 1.91310 -0.00804 0.00000 -0.03720 -0.03763 1.87547 A21 1.83007 0.01036 0.00000 -0.02384 -0.02399 1.80608 A22 2.04360 0.00912 0.00000 0.05082 0.04810 2.09170 A23 2.05904 0.00115 0.00000 0.03832 0.03544 2.09448 A24 1.88695 -0.01068 0.00000 0.00037 -0.00080 1.88615 A25 1.91299 -0.00804 0.00000 0.00786 0.00791 1.92090 A26 1.70594 -0.00120 0.00000 -0.01515 -0.01509 1.69084 A27 1.83005 0.01036 0.00000 -0.00496 -0.00536 1.82469 A28 2.04367 0.00912 0.00000 0.01921 0.01882 2.06249 A29 1.88690 -0.01068 0.00000 -0.01388 -0.01320 1.87370 A30 2.05903 0.00115 0.00000 0.00514 0.00497 2.06400 A31 1.98199 -0.00334 0.00000 -0.01119 -0.01093 1.97106 A32 1.75113 0.01174 0.00000 0.02483 0.02501 1.77615 A33 1.98925 -0.00515 0.00000 -0.00115 -0.00175 1.98750 A34 1.87872 -0.00181 0.00000 -0.00324 -0.00328 1.87545 A35 1.92719 0.00679 0.00000 0.00775 0.00787 1.93506 A36 1.92476 -0.00842 0.00000 -0.01693 -0.01676 1.90800 A37 1.98921 -0.00516 0.00000 -0.00112 -0.00118 1.98803 A38 1.98205 -0.00334 0.00000 -0.00670 -0.00669 1.97535 A39 1.75108 0.01175 0.00000 0.01987 0.01995 1.77103 A40 1.92724 0.00680 0.00000 0.00919 0.00909 1.93633 A41 1.92472 -0.00842 0.00000 -0.01648 -0.01632 1.90840 A42 1.87874 -0.00181 0.00000 -0.00554 -0.00553 1.87321 A43 1.91290 -0.00012 0.00000 -0.00824 -0.00842 1.90448 A44 1.86111 0.01112 0.00000 0.00975 0.01040 1.87150 A45 2.38571 -0.00502 0.00000 -0.00226 -0.00285 2.38286 A46 2.02102 -0.00469 0.00000 -0.00192 -0.00249 2.01853 A47 1.86117 0.01109 0.00000 0.01374 0.01363 1.87480 A48 2.38572 -0.00502 0.00000 -0.01144 -0.01162 2.37410 A49 2.02092 -0.00466 0.00000 0.00291 0.00279 2.02371 D1 -1.06917 -0.00454 0.00000 -0.00336 -0.00297 -1.07215 D2 -2.92220 -0.00056 0.00000 0.05870 0.05919 -2.86301 D3 0.74570 0.00219 0.00000 -0.06202 -0.06262 0.68307 D4 2.21560 -0.00775 0.00000 -0.03035 -0.03029 2.18531 D5 0.36258 -0.00377 0.00000 0.03171 0.03187 0.39445 D6 -2.25272 -0.00102 0.00000 -0.08901 -0.08994 -2.34266 D7 -0.00061 0.00002 0.00000 0.02347 0.02307 0.02246 D8 -2.98958 -0.00478 0.00000 -0.01568 -0.01542 -3.00500 D9 2.98912 0.00479 0.00000 0.05510 0.05443 3.04356 D10 0.00016 -0.00001 0.00000 0.01595 0.01594 0.01610 D11 3.11396 0.00026 0.00000 -0.00406 -0.00355 3.11042 D12 0.97715 -0.00633 0.00000 -0.02043 -0.02007 0.95707 D13 -1.04479 0.00438 0.00000 0.00902 0.00892 -1.03587 D14 -1.03994 0.00155 0.00000 -0.00878 -0.00872 -1.04866 D15 3.10643 -0.00504 0.00000 -0.02516 -0.02524 3.08118 D16 1.08449 0.00567 0.00000 0.00430 0.00375 1.08824 D17 1.07286 0.00060 0.00000 -0.02072 -0.02039 1.05246 D18 -1.06396 -0.00599 0.00000 -0.03709 -0.03692 -1.10088 D19 -3.08589 0.00473 0.00000 -0.00764 -0.00792 -3.09382 D20 -0.72212 0.00335 0.00000 0.06598 0.06635 -0.65577 D21 -2.94968 0.00135 0.00000 0.06001 0.06059 -2.88909 D22 1.33411 -0.00182 0.00000 0.05795 0.05852 1.39263 D23 1.12271 0.00810 0.00000 0.01765 0.01694 1.13965 D24 -1.10485 0.00611 0.00000 0.01168 0.01118 -1.09366 D25 -3.10424 0.00293 0.00000 0.00962 0.00911 -3.09513 D26 2.94480 0.00508 0.00000 -0.05634 -0.05675 2.88805 D27 0.71725 0.00308 0.00000 -0.06231 -0.06251 0.65474 D28 -1.28215 -0.00009 0.00000 -0.06438 -0.06458 -1.34673 D29 1.07005 0.00452 0.00000 0.03752 0.03756 1.10761 D30 -2.21545 0.00775 0.00000 0.07183 0.07191 -2.14354 D31 2.92286 0.00055 0.00000 0.02938 0.02954 2.95240 D32 -0.36263 0.00378 0.00000 0.06369 0.06389 -0.29875 D33 -0.74475 -0.00221 0.00000 0.02228 0.02224 -0.72250 D34 2.25294 0.00101 0.00000 0.05658 0.05659 2.30953 D35 -0.97738 0.00633 0.00000 -0.02197 -0.02221 -0.99960 D36 -3.11430 -0.00025 0.00000 -0.03902 -0.03882 3.13007 D37 1.04443 -0.00438 0.00000 -0.03699 -0.03666 1.00776 D38 -3.10651 0.00503 0.00000 -0.01616 -0.01655 -3.12306 D39 1.03976 -0.00155 0.00000 -0.03322 -0.03316 1.00661 D40 -1.08470 -0.00567 0.00000 -0.03119 -0.03100 -1.11570 D41 1.06389 0.00598 0.00000 -0.00402 -0.00469 1.05920 D42 -1.07302 -0.00060 0.00000 -0.02108 -0.02129 -1.09432 D43 3.08570 -0.00472 0.00000 -0.01905 -0.01914 3.06656 D44 2.94917 -0.00134 0.00000 -0.02508 -0.02479 2.92438 D45 -1.33463 0.00183 0.00000 -0.01935 -0.01903 -1.35366 D46 0.72170 -0.00334 0.00000 -0.02495 -0.02458 0.69712 D47 1.10455 -0.00611 0.00000 -0.04033 -0.04057 1.06398 D48 3.10395 -0.00294 0.00000 -0.03459 -0.03482 3.06913 D49 -1.12291 -0.00811 0.00000 -0.04020 -0.04036 -1.16327 D50 -0.71750 -0.00308 0.00000 -0.03017 -0.03018 -0.74768 D51 1.28189 0.00009 0.00000 -0.02444 -0.02442 1.25747 D52 -2.94497 -0.00508 0.00000 -0.03004 -0.02997 -2.97493 D53 0.00005 0.00000 0.00000 0.02432 0.02379 0.02384 D54 1.92083 -0.00177 0.00000 0.02143 0.02092 1.94175 D55 -1.98535 -0.00239 0.00000 0.03352 0.03312 -1.95223 D56 -1.92062 0.00177 0.00000 0.08655 0.08748 -1.83314 D57 0.00016 0.00000 0.00000 0.08367 0.08462 0.08477 D58 2.37717 -0.00062 0.00000 0.09576 0.09682 2.47398 D59 1.98556 0.00239 0.00000 -0.02274 -0.02305 1.96251 D60 -2.37685 0.00062 0.00000 -0.02562 -0.02591 -2.40277 D61 0.00016 -0.00001 0.00000 -0.01353 -0.01372 -0.01356 D62 2.13944 -0.01130 0.00000 -0.04893 -0.04879 2.09065 D63 -1.20717 -0.00192 0.00000 -0.01187 -0.01180 -1.21898 D64 -2.26975 -0.00562 0.00000 -0.11090 -0.11116 -2.38091 D65 0.66682 0.00376 0.00000 -0.07384 -0.07417 0.59264 D66 0.09948 -0.00230 0.00000 0.00560 0.00593 0.10541 D67 3.03605 0.00708 0.00000 0.04267 0.04291 3.07896 D68 -2.13954 0.01130 0.00000 0.01575 0.01575 -2.12379 D69 1.20727 0.00191 0.00000 -0.01999 -0.02009 1.18718 D70 -0.09974 0.00231 0.00000 0.01587 0.01615 -0.08359 D71 -3.03611 -0.00708 0.00000 -0.01987 -0.01969 -3.05580 D72 2.26953 0.00562 0.00000 0.03507 0.03533 2.30486 D73 -0.66684 -0.00377 0.00000 -0.00067 -0.00051 -0.66735 D74 0.00013 0.00000 0.00000 -0.02477 -0.02465 -0.02452 D75 2.25558 -0.00299 0.00000 -0.02691 -0.02692 2.22866 D76 -1.95345 -0.00627 0.00000 -0.03837 -0.03836 -1.99180 D77 -2.25524 0.00300 0.00000 -0.01514 -0.01497 -2.27021 D78 0.00021 0.00000 0.00000 -0.01727 -0.01724 -0.01703 D79 2.07437 -0.00327 0.00000 -0.02873 -0.02868 2.04569 D80 1.95381 0.00627 0.00000 -0.00534 -0.00530 1.94852 D81 -2.07392 0.00327 0.00000 -0.00748 -0.00757 -2.08149 D82 0.00024 0.00000 0.00000 -0.01894 -0.01901 -0.01877 D83 -0.16467 0.00326 0.00000 0.00518 0.00503 -0.15964 D84 3.13266 -0.00334 0.00000 -0.02257 -0.02271 3.10995 D85 0.16477 -0.00326 0.00000 -0.01311 -0.01326 0.15151 D86 -3.13270 0.00334 0.00000 0.01175 0.01208 -3.12062 Item Value Threshold Converged? Maximum Force 0.074106 0.000450 NO RMS Force 0.014181 0.000300 NO Maximum Displacement 0.137155 0.001800 NO RMS Displacement 0.033772 0.001200 NO Predicted change in Energy=-9.593587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000918 0.709076 1.470962 2 6 0 -1.312021 1.380844 0.266968 3 6 0 -1.250212 -1.349048 0.210826 4 6 0 -0.982165 -0.704889 1.449266 5 1 0 -0.897005 1.281036 2.378689 6 1 0 -0.877384 -1.303505 2.339096 7 6 0 0.304532 0.686404 -0.932101 8 1 0 -0.012925 1.200899 -1.818638 9 6 0 0.284864 -0.716432 -0.893765 10 1 0 0.022511 -1.246633 -1.795120 11 1 0 -1.070409 -2.405157 0.125256 12 1 0 -1.091953 2.424888 0.164955 13 6 0 -2.355040 -0.750731 -0.592249 14 1 0 -2.389964 -1.137173 -1.641579 15 1 0 -3.263021 -1.141115 -0.059124 16 6 0 -2.375790 0.774536 -0.573829 17 1 0 -2.403775 1.186735 -1.613693 18 1 0 -3.304583 1.127940 -0.048521 19 8 0 2.221413 -0.003207 0.128569 20 6 0 1.476228 1.138636 -0.213350 21 8 0 2.012208 2.209319 0.022167 22 6 0 1.465921 -1.147432 -0.159484 23 8 0 1.989526 -2.215355 0.112483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413386 0.000000 3 C 2.426100 2.731168 0.000000 4 C 1.414255 2.420106 1.421450 0.000000 5 H 1.077917 2.154430 3.426620 2.194306 0.000000 6 H 2.195312 3.418823 2.161158 1.077552 2.584918 7 C 2.734855 2.129145 2.804742 3.043386 3.571920 8 H 3.469797 2.463693 3.485948 3.905208 4.290172 9 C 3.045857 2.880262 1.994188 2.663698 4.011938 10 H 3.942017 3.596779 2.377842 3.439317 4.965411 11 H 3.393258 3.796349 1.074718 2.156780 4.323893 12 H 2.158230 1.071851 3.777531 3.384821 2.499404 13 C 2.867319 2.523837 1.491160 2.460623 3.883351 14 H 3.876338 3.338401 2.185253 3.423754 4.923334 15 H 3.298708 3.205154 2.041447 2.769085 4.172263 16 C 2.464899 1.485312 2.528283 2.867716 3.340765 17 H 3.422173 2.183230 3.330131 3.870521 4.268298 18 H 2.791263 2.033174 3.228493 3.316060 3.422166 19 O 3.562693 3.797355 3.724276 3.535464 4.054238 20 C 3.026166 2.839666 3.715100 3.493790 3.517268 21 O 3.664515 3.434646 4.831247 4.415370 3.857256 22 C 3.491457 3.780344 2.748664 2.962607 4.233579 23 O 4.397786 4.884335 3.355006 3.591580 5.068777 6 7 8 9 10 6 H 0.000000 7 C 4.007168 0.000000 8 H 4.930119 1.073048 0.000000 9 C 3.485235 1.403498 2.149472 0.000000 10 H 4.231404 2.135643 2.447901 1.078139 0.000000 11 H 2.480319 3.544886 4.230914 2.393106 2.494893 12 H 4.321324 2.485162 2.568481 3.589486 4.308595 13 C 3.328935 3.042068 3.286090 2.657289 2.710270 14 H 4.261612 3.330031 3.338899 2.809085 2.419833 15 H 3.386605 4.102359 4.375390 3.669397 3.717464 16 C 3.879253 2.705597 2.704527 3.066664 3.365787 17 H 4.914845 2.837222 2.399660 3.371813 3.441084 18 H 4.183770 3.741842 3.738135 4.123139 4.445082 19 O 4.022405 2.296740 3.199024 2.303058 3.175194 20 C 4.244822 1.447062 2.190526 2.307290 3.210109 21 O 5.104687 2.479124 2.916614 3.518902 4.382355 22 C 3.429043 2.304065 3.233332 1.455961 2.183708 23 O 3.742786 3.514337 4.405658 2.482977 2.906289 11 12 13 14 15 11 H 0.000000 12 H 4.830256 0.000000 13 C 2.214095 3.500471 0.000000 14 H 2.543760 4.199604 1.118772 0.000000 15 H 2.537587 4.180923 1.122966 1.807321 0.000000 16 C 3.507590 2.217589 1.525519 2.189731 2.172974 17 H 4.207552 2.533277 2.190775 2.324116 2.928118 18 H 4.183839 2.573592 2.174092 2.916350 2.269460 19 O 4.074980 4.107963 4.692791 5.067948 5.604380 20 C 4.377040 2.897087 4.288576 4.708140 5.261324 21 O 5.550364 3.114912 5.311521 5.774615 6.249804 22 C 2.845332 4.405616 3.865798 4.130927 4.730011 23 O 3.065842 5.570469 4.638644 4.839333 5.364018 16 17 18 19 20 16 C 0.000000 17 H 1.118932 0.000000 18 H 1.124055 1.806841 0.000000 19 O 4.715137 5.083680 5.643358 0.000000 20 C 3.885943 4.125251 4.783663 1.405708 0.000000 21 O 4.654926 4.818986 5.426108 2.224940 1.220289 22 C 4.315597 4.747379 5.286524 1.401069 2.286725 23 O 5.335396 5.818504 6.263476 2.224327 3.408650 21 22 23 21 O 0.000000 22 C 3.405761 0.000000 23 O 4.425654 1.220077 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 -1.030735 0.677680 1.461571 2 6 0 -1.332095 1.361632 0.261967 3 6 0 -1.237531 -1.366390 0.171232 4 6 0 -0.995122 -0.735566 1.421760 5 1 0 -0.946765 1.238785 2.378094 6 1 0 -0.896324 -1.344612 2.305174 7 6 0 0.309781 0.701710 -0.922096 8 1 0 -0.000719 1.224156 -1.806444 9 6 0 0.305975 -0.701644 -0.902306 10 1 0 0.063010 -1.222904 -1.814249 11 1 0 -1.044152 -2.419140 0.074587 12 1 0 -1.122797 2.409394 0.176797 13 6 0 -2.337462 -0.770298 -0.640177 14 1 0 -2.352562 -1.143253 -1.694846 15 1 0 -3.248487 -1.178100 -0.125606 16 6 0 -2.376326 0.754253 -0.602223 17 1 0 -2.393973 1.179772 -1.636937 18 1 0 -3.316750 1.089989 -0.086099 19 8 0 2.218936 0.020290 0.157631 20 6 0 1.465503 1.157887 -0.180342 21 8 0 1.985426 2.231472 0.076952 22 6 0 1.481165 -1.128660 -0.156379 23 8 0 2.013212 -2.193976 0.109353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2672035 0.8430234 0.6409775 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 468.3595324896 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003275 -0.001641 -0.005056 Ang= -0.72 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) = -0.371808959635E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9992 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 -0.012262055 -0.058572497 0.000577430 2 6 0.036460935 -0.031064418 -0.027415414 3 6 0.036615829 0.032443649 -0.026709954 4 6 -0.013833406 0.057811682 0.001661555 5 1 0.010982444 0.004695637 0.012384997 6 1 0.010959166 -0.004798087 0.012407894 7 6 -0.050991451 0.045896983 0.011801594 8 1 -0.006614064 0.013966602 -0.013324803 9 6 -0.052183789 -0.046689427 0.012270292 10 1 -0.005466010 -0.014013772 -0.013443058 11 1 -0.000917848 -0.020861293 -0.001058771 12 1 -0.000274633 0.021263517 -0.001380908 13 6 -0.007911056 0.000124805 0.003540033 14 1 0.003392758 0.000431922 0.000364113 15 1 -0.009383724 0.001824771 -0.004108134 16 6 -0.007927366 -0.000702069 0.003333159 17 1 0.003437428 -0.000282488 0.000427759 18 1 -0.009308106 -0.002019411 -0.004413575 19 8 0.017803665 0.000467213 0.024262439 20 6 0.030034523 0.009588392 -0.001074683 21 8 -0.001344411 0.004022162 0.005131009 22 6 0.030122322 -0.009694392 -0.000533526 23 8 -0.001391151 -0.003839483 0.005300553 ------------------------------------------------------------------- Cartesian Forces: Max 0.058572497 RMS 0.020451940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045742450 RMS 0.009295779 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05105 0.00043 0.00203 0.00542 0.00949 Eigenvalues --- 0.01110 0.01325 0.01399 0.01868 0.02193 Eigenvalues --- 0.02250 0.02654 0.02863 0.03240 0.03451 Eigenvalues --- 0.03590 0.03731 0.04160 0.04186 0.04502 Eigenvalues --- 0.04560 0.04618 0.04990 0.05277 0.06162 Eigenvalues --- 0.06309 0.07338 0.07589 0.07990 0.08120 Eigenvalues --- 0.08786 0.10178 0.10339 0.10613 0.12396 Eigenvalues --- 0.13717 0.15852 0.17234 0.18216 0.28046 Eigenvalues --- 0.31665 0.32337 0.32439 0.33172 0.36592 Eigenvalues --- 0.37941 0.39636 0.39806 0.40341 0.40938 Eigenvalues --- 0.41649 0.41881 0.42502 0.43509 0.44515 Eigenvalues --- 0.45376 0.49168 0.49536 0.54946 0.60930 Eigenvalues --- 0.73125 1.19516 1.20740 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D6 1 -0.57187 -0.55200 -0.13388 0.13208 0.13134 D34 D33 D3 D64 D72 1 -0.13064 -0.12194 0.12171 0.11880 -0.11771 RFO step: Lambda0=2.469273279D-02 Lambda=-3.73674553D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.04381125 RMS(Int)= 0.00206316 Iteration 2 RMS(Cart)= 0.00194874 RMS(Int)= 0.00069129 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00069128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67091 0.01506 0.00000 -0.01830 -0.01824 2.65267 R2 2.67256 -0.04574 0.00000 -0.04201 -0.04181 2.63075 R3 2.03697 0.01398 0.00000 0.02590 0.02590 2.06287 R4 4.02350 -0.03037 0.00000 0.13231 0.13242 4.15592 R5 2.02550 0.02079 0.00000 0.03180 0.03180 2.05730 R6 2.80683 0.01064 0.00000 0.00113 0.00100 2.80783 R7 2.68615 0.01455 0.00000 -0.02165 -0.02153 2.66462 R8 3.76847 -0.02948 0.00000 0.17073 0.17066 3.93913 R9 2.03092 0.02043 0.00000 0.03009 0.03009 2.06101 R10 2.81788 0.01056 0.00000 -0.00209 -0.00217 2.81572 R11 2.03628 0.01398 0.00000 0.02601 0.02601 2.06229 R12 2.02777 0.01966 0.00000 0.02052 0.02052 2.04829 R13 2.65223 0.04190 0.00000 0.01691 0.01793 2.67016 R14 2.73455 0.03884 0.00000 0.03685 0.03708 2.77163 R15 2.03739 0.01946 0.00000 0.01840 0.01840 2.05578 R16 2.75137 0.03911 0.00000 0.03500 0.03534 2.78671 R17 2.11417 -0.00060 0.00000 0.00038 0.00038 2.11455 R18 2.12210 0.00500 0.00000 0.00814 0.00814 2.13024 R19 2.88281 -0.00202 0.00000 -0.00198 -0.00223 2.88058 R20 2.11448 -0.00059 0.00000 0.00041 0.00041 2.11488 R21 2.12416 0.00499 0.00000 0.00779 0.00779 2.13194 R22 2.65640 0.01798 0.00000 0.00874 0.00791 2.66432 R23 2.64764 0.01798 0.00000 0.00903 0.00828 2.65591 R24 2.30601 0.00393 0.00000 0.00103 0.00103 2.30705 R25 2.30561 0.00395 0.00000 0.00099 0.00099 2.30660 A1 2.05448 0.00430 0.00000 0.01002 0.00901 2.06349 A2 2.07873 0.00236 0.00000 0.01861 0.01786 2.09660 A3 2.14379 -0.00623 0.00000 -0.02069 -0.02151 2.12228 A4 1.72905 0.00168 0.00000 -0.01593 -0.01509 1.71396 A5 2.09306 0.00112 0.00000 0.00438 0.00347 2.09653 A6 2.03291 -0.00105 0.00000 0.03649 0.03537 2.06828 A7 1.67922 -0.00305 0.00000 -0.03218 -0.03265 1.64657 A8 1.66276 0.00318 0.00000 -0.02812 -0.02784 1.63492 A9 2.08378 -0.00077 0.00000 -0.01009 -0.01151 2.07227 A10 1.76570 0.00155 0.00000 -0.02128 -0.02041 1.74529 A11 2.07504 0.00097 0.00000 0.00877 0.00742 2.08246 A12 2.01208 -0.00092 0.00000 0.04150 0.04024 2.05233 A13 1.71009 -0.00287 0.00000 -0.03292 -0.03322 1.67687 A14 1.71605 0.00311 0.00000 -0.03358 -0.03315 1.68290 A15 2.06618 -0.00096 0.00000 -0.00383 -0.00572 2.06047 A16 2.05324 0.00433 0.00000 0.00963 0.00872 2.06196 A17 2.14604 -0.00622 0.00000 -0.02075 -0.02158 2.12446 A18 2.07837 0.00231 0.00000 0.01854 0.01777 2.09614 A19 1.65517 -0.00107 0.00000 -0.05438 -0.05312 1.60206 A20 1.87547 -0.00441 0.00000 -0.01212 -0.01210 1.86337 A21 1.80608 0.00587 0.00000 -0.03108 -0.03169 1.77438 A22 2.09170 0.00605 0.00000 0.04985 0.04797 2.13968 A23 2.09448 0.00102 0.00000 0.02719 0.02409 2.11857 A24 1.88615 -0.00700 0.00000 -0.00964 -0.00994 1.87621 A25 1.92090 -0.00484 0.00000 -0.02258 -0.02268 1.89822 A26 1.69084 -0.00111 0.00000 -0.05425 -0.05258 1.63827 A27 1.82469 0.00631 0.00000 -0.03092 -0.03166 1.79303 A28 2.06249 0.00620 0.00000 0.05701 0.05480 2.11729 A29 1.87370 -0.00707 0.00000 -0.00629 -0.00690 1.86680 A30 2.06400 0.00097 0.00000 0.03332 0.03007 2.09407 A31 1.97106 -0.00268 0.00000 -0.01555 -0.01523 1.95583 A32 1.77615 0.00871 0.00000 0.03784 0.03815 1.81430 A33 1.98750 -0.00340 0.00000 -0.00273 -0.00355 1.98395 A34 1.87545 -0.00128 0.00000 -0.00700 -0.00703 1.86842 A35 1.93506 0.00404 0.00000 0.00610 0.00612 1.94117 A36 1.90800 -0.00529 0.00000 -0.01736 -0.01709 1.89091 A37 1.98803 -0.00363 0.00000 -0.00178 -0.00264 1.98538 A38 1.97535 -0.00269 0.00000 -0.01797 -0.01761 1.95774 A39 1.77103 0.00888 0.00000 0.04017 0.04051 1.81154 A40 1.93633 0.00426 0.00000 0.00707 0.00710 1.94342 A41 1.90840 -0.00538 0.00000 -0.01883 -0.01860 1.88980 A42 1.87321 -0.00135 0.00000 -0.00731 -0.00731 1.86590 A43 1.90448 -0.00029 0.00000 -0.01130 -0.01156 1.89291 A44 1.87150 0.00753 0.00000 0.01712 0.01739 1.88889 A45 2.38286 -0.00369 0.00000 -0.01176 -0.01273 2.37013 A46 2.01853 -0.00294 0.00000 0.00284 0.00193 2.02046 A47 1.87480 0.00752 0.00000 0.01551 0.01593 1.89073 A48 2.37410 -0.00373 0.00000 -0.01051 -0.01157 2.36253 A49 2.02371 -0.00286 0.00000 0.00340 0.00239 2.02611 D1 -1.07215 -0.00260 0.00000 -0.03040 -0.03034 -1.10249 D2 -2.86301 -0.00035 0.00000 0.01659 0.01680 -2.84621 D3 0.68307 0.00168 0.00000 -0.06186 -0.06223 0.62084 D4 2.18531 -0.00622 0.00000 -0.10304 -0.10341 2.08189 D5 0.39445 -0.00397 0.00000 -0.05605 -0.05626 0.33818 D6 -2.34266 -0.00194 0.00000 -0.13450 -0.13530 -2.47796 D7 0.02246 -0.00003 0.00000 -0.00332 -0.00325 0.01921 D8 -3.00500 -0.00447 0.00000 -0.08077 -0.07937 -3.08436 D9 3.04356 0.00439 0.00000 0.07512 0.07379 3.11735 D10 0.01610 -0.00005 0.00000 -0.00232 -0.00232 0.01377 D11 3.11042 0.00094 0.00000 0.03359 0.03313 -3.13964 D12 0.95707 -0.00385 0.00000 0.00637 0.00638 0.96346 D13 -1.03587 0.00314 0.00000 0.03616 0.03566 -1.00020 D14 -1.04866 0.00171 0.00000 0.02632 0.02601 -1.02265 D15 3.08118 -0.00308 0.00000 -0.00090 -0.00074 3.08045 D16 1.08824 0.00391 0.00000 0.02889 0.02854 1.11678 D17 1.05246 0.00097 0.00000 0.00546 0.00545 1.05791 D18 -1.10088 -0.00382 0.00000 -0.02176 -0.02130 -1.12218 D19 -3.09382 0.00317 0.00000 0.00803 0.00798 -3.08584 D20 -0.65577 0.00146 0.00000 0.06389 0.06370 -0.59207 D21 -2.88909 0.00109 0.00000 0.07161 0.07161 -2.81748 D22 1.39263 -0.00122 0.00000 0.06501 0.06507 1.45770 D23 1.13965 0.00484 0.00000 0.03843 0.03794 1.17759 D24 -1.09366 0.00447 0.00000 0.04615 0.04585 -1.04782 D25 -3.09513 0.00216 0.00000 0.03955 0.03930 -3.05583 D26 2.88805 0.00301 0.00000 -0.01756 -0.01766 2.87039 D27 0.65474 0.00264 0.00000 -0.00983 -0.00975 0.64499 D28 -1.34673 0.00033 0.00000 -0.01643 -0.01630 -1.36302 D29 1.10761 0.00242 0.00000 0.02825 0.02812 1.13573 D30 -2.14354 0.00609 0.00000 0.09996 0.10030 -2.04324 D31 2.95240 0.00031 0.00000 -0.02139 -0.02172 2.93069 D32 -0.29875 0.00398 0.00000 0.05032 0.05047 -0.24828 D33 -0.72250 -0.00171 0.00000 0.06484 0.06532 -0.65718 D34 2.30953 0.00197 0.00000 0.13654 0.13751 2.44704 D35 -0.99960 0.00365 0.00000 -0.00595 -0.00609 -1.00568 D36 3.13007 -0.00092 0.00000 -0.03375 -0.03360 3.09648 D37 1.00776 -0.00344 0.00000 -0.03975 -0.03921 0.96855 D38 -3.12306 0.00310 0.00000 0.00134 0.00119 -3.12188 D39 1.00661 -0.00148 0.00000 -0.02647 -0.02632 0.98029 D40 -1.11570 -0.00400 0.00000 -0.03246 -0.03194 -1.14764 D41 1.05920 0.00404 0.00000 0.02195 0.02156 1.08075 D42 -1.09432 -0.00053 0.00000 -0.00586 -0.00595 -1.10027 D43 3.06656 -0.00305 0.00000 -0.01185 -0.01157 3.05499 D44 2.92438 -0.00116 0.00000 -0.07367 -0.07387 2.85051 D45 -1.35366 0.00111 0.00000 -0.06715 -0.06736 -1.42102 D46 0.69712 -0.00147 0.00000 -0.06607 -0.06605 0.63107 D47 1.06398 -0.00433 0.00000 -0.04349 -0.04309 1.02089 D48 3.06913 -0.00207 0.00000 -0.03696 -0.03659 3.03254 D49 -1.16327 -0.00464 0.00000 -0.03588 -0.03528 -1.19855 D50 -0.74768 -0.00254 0.00000 0.01605 0.01604 -0.73164 D51 1.25747 -0.00028 0.00000 0.02257 0.02255 1.28001 D52 -2.97493 -0.00285 0.00000 0.02365 0.02386 -2.95108 D53 0.02384 0.00003 0.00000 -0.00094 -0.00089 0.02295 D54 1.94175 -0.00118 0.00000 -0.05277 -0.05383 1.88791 D55 -1.95223 -0.00122 0.00000 0.04994 0.05008 -1.90215 D56 -1.83314 0.00142 0.00000 0.05094 0.05183 -1.78130 D57 0.08477 0.00021 0.00000 -0.00089 -0.00111 0.08366 D58 2.47398 0.00016 0.00000 0.10182 0.10280 2.57678 D59 1.96251 0.00146 0.00000 -0.04682 -0.04687 1.91564 D60 -2.40277 0.00025 0.00000 -0.09866 -0.09982 -2.50258 D61 -0.01356 0.00021 0.00000 0.00405 0.00410 -0.00946 D62 2.09065 -0.00744 0.00000 -0.05244 -0.05207 2.03858 D63 -1.21898 -0.00015 0.00000 0.01518 0.01552 -1.20345 D64 -2.38091 -0.00452 0.00000 -0.12845 -0.12884 -2.50975 D65 0.59264 0.00277 0.00000 -0.06083 -0.06124 0.53140 D66 0.10541 -0.00235 0.00000 -0.02052 -0.02080 0.08461 D67 3.07896 0.00494 0.00000 0.04710 0.04679 3.12575 D68 -2.12379 0.00787 0.00000 0.05783 0.05745 -2.06635 D69 1.18718 0.00041 0.00000 -0.01018 -0.01047 1.17671 D70 -0.08359 0.00221 0.00000 0.01436 0.01446 -0.06913 D71 -3.05580 -0.00525 0.00000 -0.05365 -0.05346 -3.10926 D72 2.30486 0.00479 0.00000 0.12906 0.12945 2.43431 D73 -0.66735 -0.00267 0.00000 0.06105 0.06153 -0.60583 D74 -0.02452 0.00003 0.00000 0.00251 0.00250 -0.02203 D75 2.22866 -0.00304 0.00000 -0.01770 -0.01789 2.21077 D76 -1.99180 -0.00548 0.00000 -0.03414 -0.03412 -2.02592 D77 -2.27021 0.00307 0.00000 0.02096 0.02114 -2.24908 D78 -0.01703 0.00000 0.00000 0.00075 0.00075 -0.01628 D79 2.04569 -0.00244 0.00000 -0.01569 -0.01548 2.03021 D80 1.94852 0.00550 0.00000 0.03667 0.03665 1.98516 D81 -2.08149 0.00243 0.00000 0.01646 0.01626 -2.06523 D82 -0.01877 -0.00001 0.00000 0.00002 0.00003 -0.01874 D83 -0.15964 0.00346 0.00000 0.03078 0.03095 -0.12869 D84 3.10995 -0.00176 0.00000 -0.01876 -0.01934 3.09061 D85 0.15151 -0.00344 0.00000 -0.02858 -0.02866 0.12285 D86 -3.12062 0.00196 0.00000 0.02198 0.02256 -3.09807 Item Value Threshold Converged? Maximum Force 0.045742 0.000450 NO RMS Force 0.009296 0.000300 NO Maximum Displacement 0.246349 0.001800 NO RMS Displacement 0.043418 0.001200 NO Predicted change in Energy=-6.446703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985752 0.695934 1.470165 2 6 0 -1.344386 1.372705 0.293804 3 6 0 -1.294001 -1.347609 0.242606 4 6 0 -0.970766 -0.695979 1.450563 5 1 0 -0.766643 1.257525 2.380247 6 1 0 -0.752112 -1.280147 2.346057 7 6 0 0.314850 0.691133 -0.978575 8 1 0 -0.055909 1.258422 -1.824492 9 6 0 0.300957 -0.721374 -0.944437 10 1 0 -0.015696 -1.304647 -1.806407 11 1 0 -1.099133 -2.416114 0.143516 12 1 0 -1.108610 2.429193 0.177779 13 6 0 -2.370822 -0.750836 -0.596711 14 1 0 -2.353701 -1.143880 -1.644243 15 1 0 -3.323190 -1.120752 -0.120366 16 6 0 -2.386446 0.773325 -0.579456 17 1 0 -2.360694 1.192820 -1.616687 18 1 0 -3.356033 1.111961 -0.112546 19 8 0 2.215494 0.001199 0.180732 20 6 0 1.481096 1.139391 -0.210400 21 8 0 1.979950 2.216563 0.074707 22 6 0 1.475750 -1.144272 -0.159803 23 8 0 1.965833 -2.214928 0.161730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403732 0.000000 3 C 2.403744 2.721262 0.000000 4 C 1.392132 2.399404 1.410057 0.000000 5 H 1.091624 2.168018 3.410915 2.173053 0.000000 6 H 2.174090 3.405900 2.173177 1.091316 2.537944 7 C 2.772710 2.199216 2.869870 3.078572 3.573810 8 H 3.469260 2.482017 3.549248 3.922070 4.264385 9 C 3.081345 2.936931 2.084498 2.711817 4.013644 10 H 3.959704 3.653015 2.415443 3.448259 4.965554 11 H 3.384921 3.799721 1.090639 2.164188 4.313831 12 H 2.165536 1.088678 3.781905 3.377230 2.518057 13 C 2.878114 2.521114 1.490012 2.480826 3.933089 14 H 3.867264 3.332858 2.173630 3.419202 4.947931 15 H 3.360618 3.210067 2.073842 2.860445 4.294788 16 C 2.483722 1.485842 2.523407 2.878190 3.408527 17 H 3.415555 2.171455 3.323942 3.861022 4.303565 18 H 2.880327 2.068775 3.229179 3.376604 3.597242 19 O 3.520408 3.816616 3.760274 3.500112 3.912718 20 C 3.017664 2.879584 3.753871 3.484108 3.431871 21 O 3.613171 3.436758 4.842547 4.368365 3.712013 22 C 3.478814 3.807111 2.806207 2.963053 4.153169 23 O 4.347065 4.883247 3.374211 3.548508 4.944308 6 7 8 9 10 6 H 0.000000 7 C 4.009680 0.000000 8 H 4.931785 1.083906 0.000000 9 C 3.499790 1.412989 2.195778 0.000000 10 H 4.217330 2.185796 2.563448 1.087873 0.000000 11 H 2.502405 3.593525 4.296927 2.452761 2.492267 12 H 4.311348 2.526707 2.547151 3.629370 4.367267 13 C 3.400041 3.072121 3.302028 2.694473 2.704938 14 H 4.301877 3.306289 3.329173 2.777669 2.349129 15 H 3.566384 4.153888 4.386301 3.738053 3.716997 16 C 3.930193 2.731858 2.686417 3.096687 3.382873 17 H 4.940288 2.795963 2.315064 3.346707 3.431086 18 H 4.306659 3.795060 3.720622 4.174534 4.457243 19 O 3.890650 2.330762 3.280366 2.335288 3.260700 20 C 4.168555 1.466683 2.232005 2.322496 3.280388 21 O 4.984995 2.491766 2.944437 3.533999 4.463195 22 C 3.355766 2.320946 3.300016 1.474663 2.227428 23 O 3.610031 3.531463 4.482931 2.495219 2.937453 11 12 13 14 15 11 H 0.000000 12 H 4.845437 0.000000 13 C 2.222224 3.507934 0.000000 14 H 2.527568 4.199627 1.118972 0.000000 15 H 2.587281 4.194683 1.127274 1.806279 0.000000 16 C 3.514595 2.224448 1.524339 2.193289 2.162355 17 H 4.208831 2.513253 2.195052 2.336873 2.918560 18 H 4.196007 2.621126 2.162191 2.905096 2.232968 19 O 4.102626 4.116410 4.712141 5.051661 5.659192 20 C 4.407318 2.919049 4.308070 4.687739 5.310133 21 O 5.563019 3.097585 5.309000 5.746990 6.268893 22 C 2.887838 4.422955 3.891246 4.107098 4.799160 23 O 3.071616 5.569589 4.639544 4.802817 5.408379 16 17 18 19 20 16 C 0.000000 17 H 1.119147 0.000000 18 H 1.128175 1.805458 0.000000 19 O 4.727781 5.058870 5.688736 0.000000 20 C 3.902318 4.091436 4.838196 1.409895 0.000000 21 O 4.645027 4.769701 5.452332 2.230372 1.220836 22 C 4.332417 4.722585 5.332818 1.405449 2.284229 23 O 5.331167 5.787430 6.282171 2.230227 3.409532 21 22 23 21 O 0.000000 22 C 3.406526 0.000000 23 O 4.432368 1.220602 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 -0.984882 0.666904 1.467105 2 6 0 -1.350600 1.355652 0.299912 3 6 0 -1.275201 -1.363181 0.213130 4 6 0 -0.957091 -0.724437 1.429301 5 1 0 -0.770282 1.218553 2.384315 6 1 0 -0.732406 -1.318214 2.316948 7 6 0 0.313904 0.706087 -0.982291 8 1 0 -0.062687 1.280937 -1.820491 9 6 0 0.313046 -0.706815 -0.966610 10 1 0 0.001142 -1.281670 -1.835935 11 1 0 -1.070575 -2.428458 0.099961 12 1 0 -1.124650 2.415694 0.197562 13 6 0 -2.358092 -0.765446 -0.617651 14 1 0 -2.338123 -1.144595 -1.670241 15 1 0 -3.306661 -1.150317 -0.145594 16 6 0 -2.387739 0.758151 -0.580464 17 1 0 -2.366617 1.191382 -1.612140 18 1 0 -3.360059 1.081706 -0.108571 19 8 0 2.221675 0.018616 0.166727 20 6 0 1.476538 1.155002 -0.209041 21 8 0 1.965660 2.232910 0.089813 22 6 0 1.492262 -1.129079 -0.188296 23 8 0 1.992421 -2.199282 0.118912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559311 0.8380749 0.6408896 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 467.1813673916 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000172 -0.004897 0.000743 Ang= -0.57 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) = -0.440012854692E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9991 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 -0.011309058 -0.012727195 0.000816872 2 6 0.024037638 -0.014514938 -0.015091605 3 6 0.020605813 0.013641594 -0.011885553 4 6 -0.011661202 0.012359214 0.000320728 5 1 0.008661954 0.002133457 0.003176539 6 1 0.008735534 -0.002030847 0.003245646 7 6 -0.023666978 0.011542116 0.006966763 8 1 -0.003378495 0.007163782 -0.003316581 9 6 -0.021270481 -0.011336471 0.004140941 10 1 -0.003441199 -0.007154493 -0.003059016 11 1 -0.002147213 -0.008549632 -0.000232574 12 1 -0.002630356 0.009127412 0.000226695 13 6 -0.004676484 -0.000627767 0.004285833 14 1 0.002394618 0.000794262 -0.000095500 15 1 -0.003879405 0.000441267 -0.003466059 16 6 -0.005445472 0.000497271 0.004441344 17 1 0.002385755 -0.000814160 -0.000096349 18 1 -0.003765482 -0.000395309 -0.003601174 19 8 0.003894000 0.000439284 0.013434293 20 6 0.014707714 0.003994778 -0.002531498 21 8 -0.001384492 0.001281673 0.002357622 22 6 0.014590404 -0.004026887 -0.002496069 23 8 -0.001357111 -0.001238412 0.002458704 ------------------------------------------------------------------- Cartesian Forces: Max 0.024037638 RMS 0.008536629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016599930 RMS 0.003592503 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05970 0.00034 0.00202 0.00539 0.00960 Eigenvalues --- 0.01110 0.01324 0.01423 0.01870 0.02215 Eigenvalues --- 0.02244 0.02648 0.02855 0.03238 0.03562 Eigenvalues --- 0.03595 0.03743 0.04154 0.04214 0.04434 Eigenvalues --- 0.04539 0.04606 0.04952 0.05263 0.06150 Eigenvalues --- 0.06292 0.07328 0.07581 0.07985 0.08116 Eigenvalues --- 0.08813 0.10182 0.10267 0.10502 0.12362 Eigenvalues --- 0.13664 0.15798 0.17156 0.18157 0.28045 Eigenvalues --- 0.31687 0.32337 0.32443 0.33167 0.36746 Eigenvalues --- 0.37991 0.39624 0.39797 0.40309 0.40926 Eigenvalues --- 0.41659 0.41876 0.42518 0.43501 0.44518 Eigenvalues --- 0.45332 0.49158 0.49509 0.54892 0.60918 Eigenvalues --- 0.72973 1.19516 1.20733 Eigenvectors required to have negative eigenvalues: R8 R4 D34 D6 D60 1 -0.57686 -0.53384 -0.14002 0.13769 0.13621 D58 D72 D33 D64 D3 1 -0.13491 -0.12712 -0.12464 0.12397 0.12202 RFO step: Lambda0=5.004436928D-03 Lambda=-1.38359343D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05390315 RMS(Int)= 0.00291403 Iteration 2 RMS(Cart)= 0.00280249 RMS(Int)= 0.00083763 Iteration 3 RMS(Cart)= 0.00000846 RMS(Int)= 0.00083760 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65267 0.00325 0.00000 -0.01751 -0.01725 2.63542 R2 2.63075 -0.00947 0.00000 0.01526 0.01610 2.64685 R3 2.06287 0.00548 0.00000 0.01448 0.01448 2.07736 R4 4.15592 -0.01660 0.00000 -0.04951 -0.04945 4.10647 R5 2.05730 0.00826 0.00000 0.02421 0.02421 2.08151 R6 2.80783 0.00467 0.00000 0.00812 0.00805 2.81589 R7 2.66462 0.00273 0.00000 -0.03016 -0.02964 2.63499 R8 3.93913 -0.01423 0.00000 0.14525 0.14476 4.08389 R9 2.06101 0.00801 0.00000 0.01929 0.01929 2.08030 R10 2.81572 0.00441 0.00000 -0.00101 -0.00104 2.81467 R11 2.06229 0.00550 0.00000 0.01503 0.01503 2.07731 R12 2.04829 0.00749 0.00000 0.01714 0.01714 2.06543 R13 2.67016 0.01238 0.00000 -0.00735 -0.00747 2.66269 R14 2.77163 0.01588 0.00000 0.03473 0.03461 2.80624 R15 2.05578 0.00726 0.00000 0.00914 0.00914 2.06492 R16 2.78671 0.01588 0.00000 0.02382 0.02427 2.81098 R17 2.11455 -0.00015 0.00000 0.00326 0.00326 2.11781 R18 2.13024 0.00167 0.00000 0.00096 0.00096 2.13120 R19 2.88058 0.00021 0.00000 -0.00043 -0.00056 2.88002 R20 2.11488 -0.00016 0.00000 0.00319 0.00319 2.11807 R21 2.13194 0.00163 0.00000 -0.00105 -0.00105 2.13089 R22 2.66432 0.00621 0.00000 -0.00087 -0.00154 2.66277 R23 2.65591 0.00641 0.00000 0.00604 0.00576 2.66168 R24 2.30705 0.00112 0.00000 -0.00058 -0.00058 2.30646 R25 2.30660 0.00119 0.00000 -0.00039 -0.00039 2.30621 A1 2.06349 0.00087 0.00000 0.00021 -0.00050 2.06299 A2 2.09660 0.00085 0.00000 0.01632 0.01301 2.10961 A3 2.12228 -0.00158 0.00000 -0.01167 -0.01482 2.10746 A4 1.71396 0.00042 0.00000 -0.00805 -0.00759 1.70637 A5 2.09653 0.00025 0.00000 0.00260 0.00270 2.09923 A6 2.06828 -0.00003 0.00000 0.02010 0.01991 2.08819 A7 1.64657 -0.00035 0.00000 0.01157 0.01127 1.65783 A8 1.63492 0.00100 0.00000 0.00276 0.00297 1.63788 A9 2.07227 -0.00056 0.00000 -0.02503 -0.02502 2.04726 A10 1.74529 0.00012 0.00000 -0.03843 -0.03764 1.70765 A11 2.08246 0.00018 0.00000 0.01260 0.01167 2.09413 A12 2.05233 0.00020 0.00000 0.03523 0.03433 2.08665 A13 1.67687 -0.00026 0.00000 -0.00222 -0.00257 1.67430 A14 1.68290 0.00069 0.00000 -0.02998 -0.02940 1.65350 A15 2.06047 -0.00063 0.00000 -0.01714 -0.01812 2.04235 A16 2.06196 0.00090 0.00000 0.00024 -0.00017 2.06179 A17 2.12446 -0.00160 0.00000 -0.01306 -0.01631 2.10815 A18 2.09614 0.00082 0.00000 0.01703 0.01364 2.10978 A19 1.60206 -0.00131 0.00000 -0.04859 -0.04871 1.55334 A20 1.86337 -0.00036 0.00000 0.01792 0.01768 1.88105 A21 1.77438 0.00134 0.00000 -0.02498 -0.02497 1.74941 A22 2.13968 0.00246 0.00000 0.04208 0.04185 2.18153 A23 2.11857 0.00024 0.00000 -0.00256 -0.00439 2.11417 A24 1.87621 -0.00235 0.00000 -0.00629 -0.00602 1.87019 A25 1.89822 -0.00106 0.00000 -0.02442 -0.02463 1.87358 A26 1.63827 -0.00124 0.00000 -0.06244 -0.06046 1.57781 A27 1.79303 0.00159 0.00000 -0.02846 -0.02872 1.76431 A28 2.11729 0.00268 0.00000 0.06269 0.06024 2.17753 A29 1.86680 -0.00243 0.00000 -0.00005 -0.00106 1.86574 A30 2.09407 0.00038 0.00000 0.01511 0.01097 2.10504 A31 1.95583 -0.00153 0.00000 -0.02077 -0.02105 1.93479 A32 1.81430 0.00427 0.00000 0.04026 0.04038 1.85468 A33 1.98395 -0.00118 0.00000 -0.00078 -0.00095 1.98300 A34 1.86842 -0.00062 0.00000 -0.00632 -0.00609 1.86233 A35 1.94117 0.00086 0.00000 -0.00942 -0.00960 1.93157 A36 1.89091 -0.00159 0.00000 0.00089 0.00043 1.89133 A37 1.98538 -0.00129 0.00000 -0.00249 -0.00282 1.98256 A38 1.95774 -0.00163 0.00000 -0.02667 -0.02664 1.93110 A39 1.81154 0.00449 0.00000 0.04889 0.04876 1.86030 A40 1.94342 0.00102 0.00000 -0.00820 -0.00872 1.93470 A41 1.88980 -0.00170 0.00000 -0.00078 -0.00112 1.88868 A42 1.86590 -0.00066 0.00000 -0.00592 -0.00557 1.86033 A43 1.89291 -0.00075 0.00000 -0.00724 -0.00798 1.88493 A44 1.88889 0.00299 0.00000 0.01256 0.01160 1.90049 A45 2.37013 -0.00180 0.00000 -0.01516 -0.01571 2.35442 A46 2.02046 -0.00089 0.00000 0.00809 0.00758 2.02804 A47 1.89073 0.00299 0.00000 0.01073 0.01057 1.90129 A48 2.36253 -0.00178 0.00000 -0.00899 -0.01002 2.35251 A49 2.02611 -0.00089 0.00000 0.00406 0.00305 2.02916 D1 -1.10249 -0.00045 0.00000 -0.03111 -0.03122 -1.13372 D2 -2.84621 -0.00036 0.00000 -0.04048 -0.04054 -2.88675 D3 0.62084 0.00094 0.00000 -0.02790 -0.02765 0.59320 D4 2.08189 -0.00392 0.00000 -0.15770 -0.15831 1.92359 D5 0.33818 -0.00382 0.00000 -0.16708 -0.16763 0.17055 D6 -2.47796 -0.00252 0.00000 -0.15449 -0.15473 -2.63269 D7 0.01921 -0.00010 0.00000 -0.01473 -0.01465 0.00456 D8 -3.08436 -0.00374 0.00000 -0.14282 -0.14126 3.05756 D9 3.11735 0.00349 0.00000 0.11455 0.11299 -3.05285 D10 0.01377 -0.00015 0.00000 -0.01354 -0.01362 0.00015 D11 -3.13964 0.00119 0.00000 0.04687 0.04628 -3.09336 D12 0.96346 -0.00085 0.00000 0.01616 0.01617 0.97963 D13 -1.00020 0.00131 0.00000 0.02713 0.02721 -0.97300 D14 -1.02265 0.00144 0.00000 0.05060 0.05008 -0.97256 D15 3.08045 -0.00060 0.00000 0.01989 0.01998 3.10042 D16 1.11678 0.00156 0.00000 0.03086 0.03101 1.14780 D17 1.05791 0.00095 0.00000 0.02702 0.02653 1.08444 D18 -1.12218 -0.00109 0.00000 -0.00370 -0.00357 -1.12575 D19 -3.08584 0.00108 0.00000 0.00727 0.00746 -3.07838 D20 -0.59207 -0.00020 0.00000 0.02478 0.02441 -0.56766 D21 -2.81748 0.00091 0.00000 0.06140 0.06081 -2.75666 D22 1.45770 -0.00010 0.00000 0.05305 0.05291 1.51061 D23 1.17759 0.00084 0.00000 0.02059 0.02090 1.19848 D24 -1.04782 0.00195 0.00000 0.05721 0.05730 -0.99052 D25 -3.05583 0.00095 0.00000 0.04886 0.04939 -3.00644 D26 2.87039 0.00093 0.00000 0.03211 0.03200 2.90239 D27 0.64499 0.00204 0.00000 0.06873 0.06840 0.71339 D28 -1.36302 0.00103 0.00000 0.06038 0.06049 -1.30253 D29 1.13573 0.00013 0.00000 0.00796 0.00752 1.14325 D30 -2.04324 0.00365 0.00000 0.13321 0.13357 -1.90967 D31 2.93069 -0.00006 0.00000 -0.01446 -0.01542 2.91526 D32 -0.24828 0.00346 0.00000 0.11080 0.11063 -0.13765 D33 -0.65718 -0.00081 0.00000 0.05454 0.05478 -0.60240 D34 2.44704 0.00271 0.00000 0.17980 0.18083 2.62787 D35 -1.00568 0.00085 0.00000 -0.00735 -0.00787 -1.01356 D36 3.09648 -0.00120 0.00000 -0.03989 -0.04060 3.05587 D37 0.96855 -0.00156 0.00000 -0.03021 -0.03063 0.93792 D38 -3.12188 0.00071 0.00000 -0.01098 -0.01109 -3.13296 D39 0.98029 -0.00134 0.00000 -0.04352 -0.04382 0.93647 D40 -1.14764 -0.00170 0.00000 -0.03384 -0.03385 -1.18149 D41 1.08075 0.00127 0.00000 0.01252 0.01290 1.09366 D42 -1.10027 -0.00077 0.00000 -0.02002 -0.01983 -1.12010 D43 3.05499 -0.00114 0.00000 -0.01034 -0.00986 3.04513 D44 2.85051 -0.00110 0.00000 -0.08564 -0.08566 2.76486 D45 -1.42102 -0.00013 0.00000 -0.07999 -0.08030 -1.50132 D46 0.63107 0.00003 0.00000 -0.05418 -0.05434 0.57674 D47 1.02089 -0.00168 0.00000 -0.03307 -0.03266 0.98823 D48 3.03254 -0.00071 0.00000 -0.02742 -0.02730 3.00524 D49 -1.19855 -0.00056 0.00000 -0.00161 -0.00134 -1.19989 D50 -0.73164 -0.00163 0.00000 -0.01000 -0.01024 -0.74188 D51 1.28001 -0.00066 0.00000 -0.00435 -0.00489 1.27513 D52 -2.95108 -0.00051 0.00000 0.02145 0.02108 -2.93000 D53 0.02295 -0.00001 0.00000 -0.00462 -0.00467 0.01828 D54 1.88791 -0.00094 0.00000 -0.06932 -0.07111 1.81680 D55 -1.90215 -0.00020 0.00000 0.03909 0.03920 -1.86296 D56 -1.78130 0.00079 0.00000 0.02477 0.02532 -1.75598 D57 0.08366 -0.00015 0.00000 -0.03993 -0.04112 0.04254 D58 2.57678 0.00060 0.00000 0.06849 0.06919 2.64598 D59 1.91564 0.00036 0.00000 -0.02777 -0.02792 1.88771 D60 -2.50258 -0.00058 0.00000 -0.09247 -0.09437 -2.59695 D61 -0.00946 0.00017 0.00000 0.01594 0.01594 0.00648 D62 2.03858 -0.00257 0.00000 -0.04549 -0.04602 1.99256 D63 -1.20345 0.00150 0.00000 0.02957 0.02918 -1.17428 D64 -2.50975 -0.00322 0.00000 -0.12146 -0.12163 -2.63138 D65 0.53140 0.00085 0.00000 -0.04640 -0.04644 0.48496 D66 0.08461 -0.00192 0.00000 -0.05252 -0.05308 0.03153 D67 3.12575 0.00215 0.00000 0.02254 0.02212 -3.13531 D68 -2.06635 0.00313 0.00000 0.06624 0.06639 -1.99996 D69 1.17671 -0.00111 0.00000 -0.01104 -0.01059 1.16612 D70 -0.06913 0.00171 0.00000 0.02654 0.02663 -0.04249 D71 -3.10926 -0.00253 0.00000 -0.05074 -0.05034 3.12358 D72 2.43431 0.00349 0.00000 0.15447 0.15356 2.58787 D73 -0.60583 -0.00075 0.00000 0.07719 0.07659 -0.52924 D74 -0.02203 0.00017 0.00000 0.01815 0.01784 -0.00419 D75 2.21077 -0.00229 0.00000 -0.02774 -0.02787 2.18290 D76 -2.02592 -0.00355 0.00000 -0.04012 -0.04022 -2.06614 D77 -2.24908 0.00251 0.00000 0.05529 0.05506 -2.19402 D78 -0.01628 0.00006 0.00000 0.00940 0.00935 -0.00693 D79 2.03021 -0.00120 0.00000 -0.00298 -0.00300 2.02721 D80 1.98516 0.00374 0.00000 0.06786 0.06763 2.05279 D81 -2.06523 0.00128 0.00000 0.02197 0.02192 -2.04331 D82 -0.01874 0.00003 0.00000 0.00959 0.00957 -0.00916 D83 -0.12869 0.00299 0.00000 0.07026 0.07049 -0.05820 D84 3.09061 -0.00004 0.00000 0.01379 0.01271 3.10332 D85 0.12285 -0.00291 0.00000 -0.06042 -0.06057 0.06228 D86 -3.09807 0.00029 0.00000 -0.00096 -0.00062 -3.09869 Item Value Threshold Converged? Maximum Force 0.016600 0.000450 NO RMS Force 0.003593 0.000300 NO Maximum Displacement 0.357640 0.001800 NO RMS Displacement 0.053685 0.001200 NO Predicted change in Energy=-6.421034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950973 0.692883 1.450107 2 6 0 -1.335949 1.358752 0.286776 3 6 0 -1.339258 -1.358344 0.271322 4 6 0 -0.955328 -0.707746 1.443329 5 1 0 -0.577388 1.249552 2.321307 6 1 0 -0.585533 -1.275770 2.308771 7 6 0 0.296305 0.695400 -0.985176 8 1 0 -0.105571 1.314586 -1.791218 9 6 0 0.303850 -0.713584 -0.975610 10 1 0 -0.057797 -1.344132 -1.791476 11 1 0 -1.153839 -2.437201 0.154921 12 1 0 -1.122144 2.432386 0.164799 13 6 0 -2.392787 -0.755846 -0.592138 14 1 0 -2.322238 -1.147565 -1.639772 15 1 0 -3.380549 -1.110497 -0.179289 16 6 0 -2.389259 0.768179 -0.586245 17 1 0 -2.309704 1.170965 -1.629178 18 1 0 -3.379858 1.121352 -0.179423 19 8 0 2.169770 0.013209 0.267965 20 6 0 1.459056 1.145112 -0.178335 21 8 0 1.916718 2.229978 0.143069 22 6 0 1.469533 -1.134168 -0.152827 23 8 0 1.932978 -2.207867 0.196105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394606 0.000000 3 C 2.397463 2.717142 0.000000 4 C 1.400653 2.398521 1.394374 0.000000 5 H 1.099289 2.174087 3.403529 2.178234 0.000000 6 H 2.178634 3.404746 2.173964 1.099268 2.525366 7 C 2.736112 2.173051 2.910621 3.071326 3.464571 8 H 3.406964 2.415335 3.594525 3.908224 4.140013 9 C 3.071943 2.928675 2.161101 2.727055 3.937023 10 H 3.931292 3.641207 2.428473 3.416799 4.890007 11 H 3.393537 3.802606 1.100846 2.165737 4.314821 12 H 2.169604 1.101490 3.798436 3.394539 2.519203 13 C 2.889360 2.522087 1.489460 2.492333 3.975608 14 H 3.849021 3.311492 2.159388 3.401087 4.947809 15 H 3.436560 3.239568 2.105077 2.945639 4.436274 16 C 2.494206 1.490102 2.521909 2.890274 3.459546 17 H 3.399515 2.157392 3.309240 3.847621 4.314328 18 H 2.956084 2.109802 3.242856 3.443439 3.758182 19 O 3.405651 3.755117 3.767552 3.415772 3.645770 20 C 2.943565 2.841482 3.781540 3.448497 3.225867 21 O 3.506374 3.370390 4.847049 4.309240 3.453479 22 C 3.430214 3.778708 2.849467 2.934196 3.999168 23 O 4.278323 4.838892 3.381549 3.485433 4.772020 6 7 8 9 10 6 H 0.000000 7 C 3.938685 0.000000 8 H 4.873420 1.092977 0.000000 9 C 3.448799 1.409037 2.224031 0.000000 10 H 4.134635 2.221531 2.659148 1.092711 0.000000 11 H 2.512164 3.635372 4.354564 2.524641 2.486879 12 H 4.316826 2.520230 2.471619 3.637460 4.384283 13 C 3.457132 3.080877 3.309960 2.724093 2.690106 14 H 4.315504 3.268299 3.316434 2.743316 2.278013 15 H 3.745647 4.174922 4.382331 3.790311 3.700596 16 C 3.976465 2.716007 2.639271 3.098397 3.368999 17 H 4.946385 2.726202 2.214743 3.287756 3.379814 18 H 4.443598 3.787459 3.654611 4.191731 4.439979 19 O 3.663066 2.354914 3.333316 2.357195 3.323512 20 C 4.028239 1.485000 2.253480 2.329142 3.331578 21 O 4.820974 2.500721 2.944327 3.537986 4.518345 22 C 3.209800 2.327357 3.340909 1.487508 2.249888 23 O 3.416879 3.535971 4.529107 2.501971 2.942738 11 12 13 14 15 11 H 0.000000 12 H 4.869700 0.000000 13 C 2.218117 3.514585 0.000000 14 H 2.499848 4.184823 1.120695 0.000000 15 H 2.613442 4.215543 1.127784 1.803998 0.000000 16 C 3.514264 2.222438 1.524040 2.187347 2.162797 17 H 4.187827 2.493959 2.189739 2.318588 2.907569 18 H 4.210730 2.633357 2.160675 2.898131 2.231849 19 O 4.130820 4.086534 4.706182 5.016472 5.680563 20 C 4.446487 2.904722 4.315271 4.657290 5.339434 21 O 5.586683 3.045673 5.294101 5.705704 6.270863 22 C 2.945282 4.420179 3.905590 4.072924 4.850212 23 O 3.095599 5.555781 4.630543 4.754108 5.438631 16 17 18 19 20 16 C 0.000000 17 H 1.120837 0.000000 18 H 1.127618 1.802631 0.000000 19 O 4.699405 5.000524 5.676840 0.000000 20 C 3.888187 4.038461 4.838973 1.409078 0.000000 21 O 4.605453 4.703723 5.420957 2.234659 1.220528 22 C 4.324009 4.666464 5.348334 1.408500 2.279447 23 O 5.305719 5.722632 6.280999 2.234819 3.406946 21 22 23 21 O 0.000000 22 C 3.406612 0.000000 23 O 4.438192 1.220396 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 -0.890824 0.676604 1.456024 2 6 0 -1.306592 1.355362 0.310882 3 6 0 -1.314435 -1.361407 0.266530 4 6 0 -0.897483 -0.723866 1.434423 5 1 0 -0.492614 1.223455 2.322523 6 1 0 -0.504921 -1.301576 2.283267 7 6 0 0.289112 0.703680 -1.012443 8 1 0 -0.133809 1.331951 -1.800485 9 6 0 0.294785 -0.705334 -1.018124 10 1 0 -0.090083 -1.326668 -1.830428 11 1 0 -1.133915 -2.439181 0.133572 12 1 0 -1.094593 2.429978 0.194541 13 6 0 -2.390365 -0.748412 -0.561179 14 1 0 -2.349204 -1.128976 -1.614476 15 1 0 -3.366953 -1.106260 -0.125155 16 6 0 -2.384371 0.775456 -0.539122 17 1 0 -2.332876 1.189291 -1.579489 18 1 0 -3.362889 1.125460 -0.101492 19 8 0 2.195249 0.005824 0.181400 20 6 0 1.474260 1.143307 -0.233099 21 8 0 1.942216 2.224110 0.087168 22 6 0 1.481985 -1.136126 -0.232214 23 8 0 1.953212 -2.214066 0.092376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533170 0.8499936 0.6475335 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 467.8192308675 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000108 -0.009393 0.003953 Ang= -1.17 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) = -0.500778503162E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9989 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 -0.005305022 -0.004583080 0.000551926 2 6 0.006973633 -0.003082038 -0.003642912 3 6 0.006267434 0.001486066 -0.003434767 4 6 -0.004599159 0.005703667 0.001090262 5 1 0.003387058 -0.000240819 -0.000891592 6 1 0.003297351 0.000287876 -0.000805450 7 6 -0.003090661 -0.000057786 -0.000397634 8 1 0.000225110 0.001339573 0.000718268 9 6 -0.001964161 0.000832738 0.000112941 10 1 -0.001553168 -0.001819138 0.001307475 11 1 -0.001854257 -0.001243084 0.000611539 12 1 -0.002893852 0.000895472 0.001446824 13 6 -0.001589028 0.000130800 0.001999684 14 1 0.000906186 0.000503016 -0.000157387 15 1 -0.000508394 -0.000301225 -0.001495149 16 6 -0.001804320 0.000471449 0.002785559 17 1 0.000556169 -0.000797452 -0.000295626 18 1 -0.000288927 0.000645832 -0.001159839 19 8 -0.001019306 -0.000054851 0.003744896 20 6 0.002497534 0.000890744 -0.001111663 21 8 0.000024625 0.000276905 0.000211886 22 6 0.002167012 -0.001053506 -0.001383192 23 8 0.000168145 -0.000231159 0.000193949 ------------------------------------------------------------------- Cartesian Forces: Max 0.006973633 RMS 0.002249874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005070432 RMS 0.000798101 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05877 0.00173 0.00208 0.00578 0.00950 Eigenvalues --- 0.01109 0.01316 0.01417 0.01878 0.02210 Eigenvalues --- 0.02236 0.02637 0.02843 0.03239 0.03557 Eigenvalues --- 0.03624 0.03731 0.04146 0.04201 0.04388 Eigenvalues --- 0.04526 0.04587 0.04921 0.05251 0.06131 Eigenvalues --- 0.06283 0.07316 0.07564 0.07980 0.08107 Eigenvalues --- 0.08786 0.10050 0.10068 0.10203 0.12304 Eigenvalues --- 0.13560 0.15705 0.16984 0.18087 0.28019 Eigenvalues --- 0.31661 0.32336 0.32442 0.33163 0.36724 Eigenvalues --- 0.37902 0.39585 0.39778 0.40290 0.40913 Eigenvalues --- 0.41655 0.41867 0.42504 0.43494 0.44481 Eigenvalues --- 0.45283 0.49136 0.49468 0.54862 0.60940 Eigenvalues --- 0.72954 1.19511 1.20732 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D34 1 0.56094 0.55414 -0.14001 0.13834 0.13778 D6 D72 D64 D3 D33 1 -0.13741 0.12599 -0.12496 -0.12328 0.12324 RFO step: Lambda0=9.337237481D-05 Lambda=-2.52406464D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02885604 RMS(Int)= 0.00080361 Iteration 2 RMS(Cart)= 0.00076722 RMS(Int)= 0.00022952 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00022952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63542 -0.00085 0.00000 -0.00614 -0.00605 2.62937 R2 2.64685 -0.00507 0.00000 -0.00694 -0.00675 2.64010 R3 2.07736 0.00032 0.00000 0.00217 0.00217 2.07953 R4 4.10647 -0.00182 0.00000 0.01873 0.01869 4.12516 R5 2.08151 0.00015 0.00000 0.00158 0.00158 2.08309 R6 2.81589 0.00013 0.00000 -0.00015 -0.00023 2.81566 R7 2.63499 0.00023 0.00000 -0.00066 -0.00057 2.63441 R8 4.08389 -0.00291 0.00000 -0.04541 -0.04541 4.03848 R9 2.08030 0.00084 0.00000 0.00450 0.00450 2.08480 R10 2.81467 0.00068 0.00000 0.00476 0.00475 2.81942 R11 2.07731 0.00033 0.00000 0.00199 0.00199 2.07930 R12 2.06543 0.00015 0.00000 -0.00067 -0.00067 2.06476 R13 2.66269 0.00048 0.00000 -0.00496 -0.00499 2.65770 R14 2.80624 0.00227 0.00000 0.00676 0.00683 2.81307 R15 2.06492 0.00059 0.00000 0.00325 0.00325 2.06817 R16 2.81098 0.00206 0.00000 0.00814 0.00808 2.81906 R17 2.11781 0.00003 0.00000 0.00253 0.00253 2.12034 R18 2.13120 -0.00001 0.00000 -0.00338 -0.00338 2.12782 R19 2.88002 -0.00019 0.00000 -0.00119 -0.00131 2.87871 R20 2.11807 0.00003 0.00000 0.00234 0.00234 2.12041 R21 2.13089 0.00004 0.00000 -0.00217 -0.00217 2.12872 R22 2.66277 0.00075 0.00000 0.00121 0.00122 2.66399 R23 2.66168 0.00071 0.00000 -0.00120 -0.00126 2.66042 R24 2.30646 0.00031 0.00000 -0.00002 -0.00002 2.30644 R25 2.30621 0.00032 0.00000 0.00011 0.00011 2.30632 A1 2.06299 0.00069 0.00000 0.00070 0.00058 2.06357 A2 2.10961 -0.00015 0.00000 -0.00206 -0.00325 2.10636 A3 2.10746 -0.00064 0.00000 -0.00423 -0.00541 2.10205 A4 1.70637 -0.00052 0.00000 -0.01973 -0.01969 1.68668 A5 2.09923 0.00013 0.00000 -0.00233 -0.00237 2.09686 A6 2.08819 -0.00004 0.00000 0.00602 0.00614 2.09434 A7 1.65783 0.00039 0.00000 0.03857 0.03873 1.69656 A8 1.63788 0.00103 0.00000 0.00819 0.00822 1.64610 A9 2.04726 -0.00037 0.00000 -0.01249 -0.01296 2.03430 A10 1.70765 -0.00061 0.00000 -0.00937 -0.00936 1.69829 A11 2.09413 0.00049 0.00000 -0.00096 -0.00121 2.09292 A12 2.08665 -0.00040 0.00000 0.00224 0.00233 2.08899 A13 1.67430 0.00003 0.00000 0.03361 0.03375 1.70805 A14 1.65350 0.00098 0.00000 0.01002 0.01005 1.66355 A15 2.04235 -0.00022 0.00000 -0.01374 -0.01424 2.02811 A16 2.06179 0.00052 0.00000 0.00064 0.00051 2.06230 A17 2.10815 -0.00063 0.00000 -0.00411 -0.00530 2.10285 A18 2.10978 0.00000 0.00000 -0.00247 -0.00368 2.10610 A19 1.55334 0.00000 0.00000 -0.01066 -0.01051 1.54283 A20 1.88105 -0.00053 0.00000 -0.01068 -0.01071 1.87034 A21 1.74941 0.00012 0.00000 -0.00604 -0.00602 1.74339 A22 2.18153 0.00073 0.00000 0.02289 0.02287 2.20440 A23 2.11417 -0.00039 0.00000 -0.00919 -0.00938 2.10479 A24 1.87019 -0.00014 0.00000 -0.00007 -0.00027 1.86992 A25 1.87358 0.00012 0.00000 0.01221 0.01219 1.88578 A26 1.57781 -0.00074 0.00000 -0.02643 -0.02653 1.55128 A27 1.76431 -0.00004 0.00000 -0.00607 -0.00603 1.75829 A28 2.17753 0.00079 0.00000 0.01860 0.01873 2.19626 A29 1.86574 -0.00015 0.00000 0.00043 0.00026 1.86599 A30 2.10504 -0.00026 0.00000 -0.00742 -0.00764 2.09740 A31 1.93479 -0.00023 0.00000 -0.01273 -0.01287 1.92192 A32 1.85468 0.00099 0.00000 0.01864 0.01854 1.87321 A33 1.98300 -0.00054 0.00000 -0.00187 -0.00188 1.98112 A34 1.86233 -0.00024 0.00000 -0.00189 -0.00174 1.86059 A35 1.93157 0.00013 0.00000 -0.01060 -0.01083 1.92074 A36 1.89133 -0.00006 0.00000 0.01041 0.01033 1.90166 A37 1.98256 -0.00050 0.00000 -0.00110 -0.00114 1.98142 A38 1.93110 -0.00003 0.00000 -0.00595 -0.00607 1.92503 A39 1.86030 0.00076 0.00000 0.01137 0.01127 1.87157 A40 1.93470 -0.00014 0.00000 -0.01356 -0.01367 1.92103 A41 1.88868 0.00020 0.00000 0.01342 0.01340 1.90209 A42 1.86033 -0.00023 0.00000 -0.00262 -0.00252 1.85781 A43 1.88493 -0.00015 0.00000 0.00014 -0.00040 1.88453 A44 1.90049 0.00020 0.00000 0.00149 0.00125 1.90174 A45 2.35442 -0.00009 0.00000 -0.00066 -0.00057 2.35385 A46 2.02804 -0.00009 0.00000 -0.00058 -0.00049 2.02755 A47 1.90129 0.00031 0.00000 0.00166 0.00121 1.90250 A48 2.35251 -0.00002 0.00000 -0.00182 -0.00164 2.35087 A49 2.02916 -0.00028 0.00000 0.00045 0.00063 2.02979 D1 -1.13372 -0.00034 0.00000 -0.00832 -0.00827 -1.14199 D2 -2.88675 -0.00051 0.00000 -0.04120 -0.04131 -2.92806 D3 0.59320 0.00054 0.00000 -0.00912 -0.00911 0.58409 D4 1.92359 -0.00182 0.00000 -0.08366 -0.08358 1.84000 D5 0.17055 -0.00198 0.00000 -0.11655 -0.11662 0.05393 D6 -2.63269 -0.00093 0.00000 -0.08447 -0.08442 -2.71711 D7 0.00456 -0.00002 0.00000 0.00648 0.00650 0.01106 D8 3.05756 -0.00141 0.00000 -0.06934 -0.06920 2.98836 D9 -3.05285 0.00142 0.00000 0.08163 0.08151 -2.97134 D10 0.00015 0.00003 0.00000 0.00580 0.00581 0.00596 D11 -3.09336 0.00046 0.00000 0.02933 0.02953 -3.06383 D12 0.97963 -0.00021 0.00000 0.01122 0.01129 0.99093 D13 -0.97300 0.00007 0.00000 0.01727 0.01744 -0.95555 D14 -0.97256 0.00057 0.00000 0.03151 0.03138 -0.94118 D15 3.10042 -0.00010 0.00000 0.01340 0.01315 3.11357 D16 1.14780 0.00018 0.00000 0.01945 0.01930 1.16709 D17 1.08444 0.00038 0.00000 0.02469 0.02481 1.10926 D18 -1.12575 -0.00029 0.00000 0.00658 0.00658 -1.11917 D19 -3.07838 -0.00001 0.00000 0.01263 0.01273 -3.06565 D20 -0.56766 -0.00020 0.00000 0.00503 0.00496 -0.56270 D21 -2.75666 0.00040 0.00000 0.02879 0.02877 -2.72790 D22 1.51061 0.00026 0.00000 0.02856 0.02858 1.53919 D23 1.19848 -0.00021 0.00000 -0.01199 -0.01200 1.18649 D24 -0.99052 0.00039 0.00000 0.01177 0.01181 -0.97871 D25 -3.00644 0.00026 0.00000 0.01154 0.01162 -2.99481 D26 2.90239 0.00072 0.00000 0.03437 0.03419 2.93658 D27 0.71339 0.00133 0.00000 0.05813 0.05800 0.77138 D28 -1.30253 0.00119 0.00000 0.05790 0.05781 -1.24472 D29 1.14325 0.00041 0.00000 0.00845 0.00847 1.15172 D30 -1.90967 0.00183 0.00000 0.08444 0.08441 -1.82526 D31 2.91526 0.00020 0.00000 0.04218 0.04231 2.95758 D32 -0.13765 0.00162 0.00000 0.11817 0.11825 -0.01940 D33 -0.60240 -0.00027 0.00000 0.00178 0.00175 -0.60065 D34 2.62787 0.00115 0.00000 0.07777 0.07768 2.70555 D35 -1.01356 0.00045 0.00000 -0.00061 -0.00061 -1.01417 D36 3.05587 -0.00014 0.00000 -0.01312 -0.01312 3.04276 D37 0.93792 0.00031 0.00000 0.00145 0.00123 0.93915 D38 -3.13296 0.00007 0.00000 -0.00525 -0.00504 -3.13801 D39 0.93647 -0.00052 0.00000 -0.01776 -0.01755 0.91892 D40 -1.18149 -0.00007 0.00000 -0.00318 -0.00321 -1.18469 D41 1.09366 0.00014 0.00000 0.00211 0.00216 1.09582 D42 -1.12010 -0.00045 0.00000 -0.01040 -0.01034 -1.13044 D43 3.04513 -0.00001 0.00000 0.00418 0.00400 3.04913 D44 2.76486 -0.00057 0.00000 -0.03251 -0.03245 2.73240 D45 -1.50132 -0.00042 0.00000 -0.03071 -0.03077 -1.53209 D46 0.57674 -0.00014 0.00000 -0.00659 -0.00653 0.57021 D47 0.98823 -0.00036 0.00000 -0.02800 -0.02801 0.96022 D48 3.00524 -0.00020 0.00000 -0.02620 -0.02633 2.97891 D49 -1.19989 0.00007 0.00000 -0.00208 -0.00209 -1.20197 D50 -0.74188 -0.00088 0.00000 -0.06916 -0.06896 -0.81084 D51 1.27513 -0.00072 0.00000 -0.06736 -0.06728 1.20785 D52 -2.93000 -0.00045 0.00000 -0.04324 -0.04304 -2.97303 D53 0.01828 0.00001 0.00000 -0.00492 -0.00491 0.01337 D54 1.81680 -0.00048 0.00000 -0.02098 -0.02107 1.79573 D55 -1.86296 0.00007 0.00000 -0.00337 -0.00334 -1.86630 D56 -1.75598 0.00007 0.00000 0.00657 0.00681 -1.74917 D57 0.04254 -0.00041 0.00000 -0.00949 -0.00935 0.03319 D58 2.64598 0.00014 0.00000 0.00811 0.00838 2.65435 D59 1.88771 -0.00014 0.00000 -0.01628 -0.01628 1.87143 D60 -2.59695 -0.00063 0.00000 -0.03234 -0.03244 -2.62939 D61 0.00648 -0.00008 0.00000 -0.01473 -0.01471 -0.00823 D62 1.99256 -0.00113 0.00000 -0.03280 -0.03286 1.95970 D63 -1.17428 -0.00006 0.00000 -0.01941 -0.01952 -1.19380 D64 -2.63138 -0.00115 0.00000 -0.05142 -0.05115 -2.68253 D65 0.48496 -0.00008 0.00000 -0.03802 -0.03780 0.44716 D66 0.03153 -0.00056 0.00000 -0.01863 -0.01864 0.01290 D67 -3.13531 0.00052 0.00000 -0.00523 -0.00529 -3.14060 D68 -1.99996 0.00063 0.00000 0.03239 0.03251 -1.96745 D69 1.16612 -0.00043 0.00000 0.01619 0.01629 1.18241 D70 -0.04249 0.00069 0.00000 0.04346 0.04351 0.00102 D71 3.12358 -0.00037 0.00000 0.02726 0.02729 -3.13231 D72 2.58787 0.00160 0.00000 0.06971 0.06964 2.65751 D73 -0.52924 0.00054 0.00000 0.05351 0.05342 -0.47582 D74 -0.00419 0.00006 0.00000 0.00178 0.00179 -0.00240 D75 2.18290 -0.00048 0.00000 -0.01796 -0.01793 2.16497 D76 -2.06614 -0.00073 0.00000 -0.02076 -0.02081 -2.08695 D77 -2.19402 0.00068 0.00000 0.02880 0.02879 -2.16523 D78 -0.00693 0.00014 0.00000 0.00907 0.00907 0.00214 D79 2.02721 -0.00011 0.00000 0.00627 0.00619 2.03340 D80 2.05279 0.00094 0.00000 0.03089 0.03096 2.08375 D81 -2.04331 0.00039 0.00000 0.01116 0.01124 -2.03207 D82 -0.00916 0.00015 0.00000 0.00836 0.00836 -0.00081 D83 -0.05820 0.00099 0.00000 0.04595 0.04599 -0.01221 D84 3.10332 0.00015 0.00000 0.03539 0.03546 3.13878 D85 0.06228 -0.00104 0.00000 -0.05520 -0.05520 0.00708 D86 -3.09869 -0.00020 0.00000 -0.04242 -0.04238 -3.14107 Item Value Threshold Converged? Maximum Force 0.005070 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.177104 0.001800 NO RMS Displacement 0.028934 0.001200 NO Predicted change in Energy=-1.390529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941764 0.697639 1.436737 2 6 0 -1.348672 1.360715 0.283153 3 6 0 -1.332536 -1.352444 0.262814 4 6 0 -0.939529 -0.699424 1.430095 5 1 0 -0.490594 1.251890 2.273529 6 1 0 -0.491813 -1.260873 2.263778 7 6 0 0.298351 0.694496 -0.985192 8 1 0 -0.095666 1.332873 -1.779577 9 6 0 0.293202 -0.711778 -0.967472 10 1 0 -0.082034 -1.361264 -1.764431 11 1 0 -1.178334 -2.440213 0.162332 12 1 0 -1.175321 2.444149 0.177140 13 6 0 -2.398026 -0.756160 -0.594596 14 1 0 -2.302361 -1.133023 -1.647109 15 1 0 -3.387552 -1.129246 -0.207937 16 6 0 -2.405051 0.767135 -0.583894 17 1 0 -2.315187 1.159922 -1.631127 18 1 0 -3.398541 1.126217 -0.192782 19 8 0 2.133211 0.003988 0.327647 20 6 0 1.453689 1.139385 -0.158609 21 8 0 1.917710 2.222169 0.160648 22 6 0 1.456026 -1.139608 -0.136676 23 8 0 1.920829 -2.216910 0.199312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391402 0.000000 3 C 2.394502 2.713283 0.000000 4 C 1.397081 2.393125 1.394071 0.000000 5 H 1.100440 2.170193 3.396232 2.172682 0.000000 6 H 2.173068 3.395557 2.172338 1.100319 2.512782 7 C 2.720963 2.182942 2.899530 3.051061 3.398880 8 H 3.385864 2.413639 3.593345 3.891571 4.073106 9 C 3.048249 2.924900 2.137073 2.695943 3.869679 10 H 3.902012 3.634026 2.381923 3.373178 4.827072 11 H 3.395024 3.806661 1.103230 2.166702 4.308336 12 H 2.165971 1.102325 3.800812 3.392277 2.507026 13 C 2.891460 2.520465 1.491971 2.495958 3.987066 14 H 3.835708 3.294566 2.153257 3.393304 4.933732 15 H 3.467613 3.255473 2.120027 2.976695 4.496648 16 C 2.495794 1.489981 2.521868 2.890450 3.473471 17 H 3.392902 2.153819 3.296149 3.836754 4.310909 18 H 2.979054 2.117419 3.258789 3.466040 3.815054 19 O 3.341662 3.737137 3.722299 3.339447 3.496865 20 C 2.911781 2.845588 3.761630 3.410674 3.115797 21 O 3.482698 3.380291 4.832431 4.279137 3.347482 22 C 3.405951 3.780768 2.825060 2.896069 3.913781 23 O 4.268520 4.847274 3.366855 3.463992 4.706369 6 7 8 9 10 6 H 0.000000 7 C 3.873452 0.000000 8 H 4.820079 1.092621 0.000000 9 C 3.370271 1.406395 2.234128 0.000000 10 H 4.050242 2.231156 2.694214 1.094430 0.000000 11 H 2.505639 3.650180 4.379424 2.535619 2.465446 12 H 4.306789 2.565933 2.495862 3.664229 4.409779 13 C 3.472561 3.086651 3.327025 2.717298 2.664298 14 H 4.311550 3.246793 3.311750 2.715934 2.235109 15 H 3.809462 4.185217 4.400976 3.781418 3.661005 16 C 3.985289 2.733989 2.661385 3.100787 3.364545 17 H 4.935101 2.732112 2.231193 3.278321 3.370627 18 H 4.492433 3.805431 3.670096 4.196109 4.433606 19 O 3.498460 2.359461 3.342786 2.361205 3.338864 20 C 3.926090 1.488614 2.250661 2.329763 3.345199 21 O 4.728693 2.503809 2.934110 3.538323 4.532759 22 C 3.093697 2.328976 3.349632 1.491785 2.250410 23 O 3.316152 3.537198 4.536873 2.505190 2.932554 11 12 13 14 15 11 H 0.000000 12 H 4.884386 0.000000 13 C 2.212832 3.511775 0.000000 14 H 2.499253 4.170643 1.122035 0.000000 15 H 2.595453 4.220356 1.125993 1.802462 0.000000 16 C 3.514082 2.214449 1.523349 2.179810 2.168621 17 H 4.179701 2.493665 2.180052 2.293036 2.900987 18 H 4.216023 2.610842 2.169291 2.901868 2.255541 19 O 4.119196 4.113808 4.686199 4.986658 5.661262 20 C 4.454669 2.954121 4.314960 4.635449 5.346657 21 O 5.596722 3.101030 5.297774 5.686326 6.285988 22 C 2.953105 4.457105 3.900056 4.050546 4.844113 23 O 3.107417 5.595722 4.627806 4.734915 5.433946 16 17 18 19 20 16 C 0.000000 17 H 1.122075 0.000000 18 H 1.126468 1.801007 0.000000 19 O 4.691387 4.996120 5.668379 0.000000 20 C 3.899912 4.046376 4.852368 1.409724 0.000000 21 O 4.621442 4.717652 5.439536 2.234873 1.220517 22 C 4.329386 4.662968 5.357605 1.407831 2.279101 23 O 5.313301 5.718158 6.294913 2.234719 3.407499 21 22 23 21 O 0.000000 22 C 3.406333 0.000000 23 O 4.439249 1.220454 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 -0.860482 0.685341 1.444935 2 6 0 -1.318007 1.352768 0.313030 3 6 0 -1.291281 -1.360144 0.277013 4 6 0 -0.852629 -0.711643 1.430471 5 1 0 -0.377103 1.237103 2.265223 6 1 0 -0.368120 -1.275553 2.241618 7 6 0 0.277407 0.700686 -1.026625 8 1 0 -0.152133 1.341549 -1.800324 9 6 0 0.278939 -0.705672 -1.016492 10 1 0 -0.126507 -1.352543 -1.800679 11 1 0 -1.136819 -2.446663 0.164161 12 1 0 -1.153809 2.437515 0.205874 13 6 0 -2.394157 -0.764022 -0.531863 14 1 0 -2.340941 -1.134814 -1.589523 15 1 0 -3.365088 -1.143573 -0.106311 16 6 0 -2.407159 0.759147 -0.512443 17 1 0 -2.362768 1.157933 -1.560323 18 1 0 -3.384956 1.111705 -0.078222 19 8 0 2.168392 0.011327 0.204642 20 6 0 1.464370 1.146277 -0.246534 21 8 0 1.936743 2.229390 0.059067 22 6 0 1.477241 -1.132768 -0.237337 23 8 0 1.960213 -2.209776 0.072988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579814 0.8559365 0.6498296 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 468.4654555865 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.002192 -0.004897 -0.002137 Ang= 0.66 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) = -0.513985290445E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 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 -0.000218872 -0.000672455 0.001138406 2 6 0.001860237 0.000219670 -0.002822482 3 6 -0.000597252 -0.000546526 -0.000662703 4 6 -0.000109116 0.000489287 0.000590778 5 1 0.000359179 -0.000129206 0.000070806 6 1 0.000387609 0.000103881 0.000050824 7 6 -0.000901802 0.003087158 0.001518660 8 1 -0.000025214 0.000016294 0.000194972 9 6 0.000937207 -0.003003694 -0.001035003 10 1 0.000217873 0.000156475 0.000215381 11 1 -0.000283047 0.000353668 0.000222522 12 1 -0.000780654 0.000002019 0.000377878 13 6 0.000270995 0.000034236 0.000662848 14 1 -0.000022799 0.000064655 -0.000050307 15 1 -0.000106872 -0.000129774 -0.000254387 16 6 -0.000369882 -0.000009156 0.000612014 17 1 0.000228645 -0.000034872 -0.000010450 18 1 -0.000095604 0.000021641 -0.000247629 19 8 -0.000382551 0.000151762 0.000759732 20 6 -0.000025059 -0.000217052 -0.000827139 21 8 0.000013956 0.000024781 -0.000060464 22 6 -0.000431590 0.000055961 -0.000269943 23 8 0.000074611 -0.000038750 -0.000174315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003087158 RMS 0.000790334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002077420 RMS 0.000280078 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05828 0.00179 0.00203 0.00646 0.00912 Eigenvalues --- 0.01112 0.01319 0.01381 0.01885 0.02195 Eigenvalues --- 0.02232 0.02637 0.02840 0.03250 0.03582 Eigenvalues --- 0.03618 0.03715 0.04142 0.04202 0.04388 Eigenvalues --- 0.04535 0.04581 0.04928 0.05251 0.06125 Eigenvalues --- 0.06297 0.07313 0.07557 0.07978 0.08103 Eigenvalues --- 0.08759 0.09670 0.09889 0.10191 0.12286 Eigenvalues --- 0.13528 0.15666 0.16929 0.18063 0.28022 Eigenvalues --- 0.31640 0.32336 0.32441 0.33162 0.36703 Eigenvalues --- 0.37816 0.39550 0.39767 0.40284 0.40908 Eigenvalues --- 0.41652 0.41863 0.42498 0.43491 0.44445 Eigenvalues --- 0.45270 0.49114 0.49447 0.54864 0.60953 Eigenvalues --- 0.72955 1.19504 1.20732 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D34 1 0.56904 0.54979 0.14049 -0.13961 0.13314 D6 D33 D3 D72 D64 1 -0.13146 0.12415 -0.12253 0.12116 -0.12097 RFO step: Lambda0=1.299369507D-05 Lambda=-5.40153917D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753732 RMS(Int)= 0.00057578 Iteration 2 RMS(Cart)= 0.00061846 RMS(Int)= 0.00030767 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00030767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62937 0.00126 0.00000 0.01070 0.01067 2.64004 R2 2.64010 -0.00030 0.00000 -0.00577 -0.00590 2.63420 R3 2.07953 0.00014 0.00000 0.00023 0.00023 2.07976 R4 4.12516 -0.00122 0.00000 -0.14595 -0.14604 3.97912 R5 2.08309 -0.00016 0.00000 0.00204 0.00204 2.08513 R6 2.81566 0.00002 0.00000 0.00523 0.00544 2.82110 R7 2.63441 0.00077 0.00000 -0.00657 -0.00666 2.62776 R8 4.03848 0.00038 0.00000 0.15114 0.15112 4.18960 R9 2.08480 -0.00041 0.00000 -0.00397 -0.00397 2.08083 R10 2.81942 -0.00017 0.00000 -0.00755 -0.00753 2.81189 R11 2.07930 0.00014 0.00000 0.00113 0.00113 2.08043 R12 2.06476 -0.00012 0.00000 0.00415 0.00415 2.06890 R13 2.65770 0.00208 0.00000 0.00462 0.00465 2.66235 R14 2.81307 -0.00059 0.00000 0.00813 0.00809 2.82117 R15 2.06817 -0.00032 0.00000 -0.00728 -0.00728 2.06089 R16 2.81906 -0.00058 0.00000 -0.00994 -0.00978 2.80928 R17 2.12034 0.00002 0.00000 0.00112 0.00112 2.12146 R18 2.12782 0.00005 0.00000 0.00076 0.00076 2.12858 R19 2.87871 0.00024 0.00000 -0.00100 -0.00069 2.87802 R20 2.12041 0.00002 0.00000 0.00060 0.00060 2.12102 R21 2.12872 0.00001 0.00000 -0.00174 -0.00174 2.12698 R22 2.66399 0.00026 0.00000 -0.00653 -0.00676 2.65723 R23 2.66042 0.00040 0.00000 0.00596 0.00585 2.66626 R24 2.30644 0.00001 0.00000 0.00007 0.00007 2.30651 R25 2.30632 0.00001 0.00000 0.00052 0.00052 2.30684 A1 2.06357 -0.00001 0.00000 -0.00158 -0.00123 2.06234 A2 2.10636 0.00018 0.00000 -0.00046 -0.00068 2.10567 A3 2.10205 -0.00017 0.00000 -0.00003 -0.00027 2.10178 A4 1.68668 0.00010 0.00000 0.01508 0.01536 1.70204 A5 2.09686 0.00005 0.00000 -0.00906 -0.01042 2.08644 A6 2.09434 -0.00023 0.00000 -0.01018 -0.01121 2.08313 A7 1.69656 0.00005 0.00000 0.03150 0.03182 1.72838 A8 1.64610 0.00016 0.00000 0.03618 0.03617 1.68227 A9 2.03430 0.00006 0.00000 -0.01041 -0.01195 2.02234 A10 1.69829 -0.00001 0.00000 -0.02336 -0.02297 1.67531 A11 2.09292 -0.00006 0.00000 0.00520 0.00451 2.09743 A12 2.08899 -0.00004 0.00000 0.01191 0.01101 2.10000 A13 1.70805 0.00004 0.00000 -0.00618 -0.00607 1.70198 A14 1.66355 -0.00001 0.00000 -0.02845 -0.02852 1.63503 A15 2.02811 0.00009 0.00000 0.00640 0.00600 2.03411 A16 2.06230 0.00006 0.00000 0.00215 0.00248 2.06478 A17 2.10285 -0.00021 0.00000 -0.00292 -0.00311 2.09974 A18 2.10610 0.00014 0.00000 -0.00015 -0.00032 2.10578 A19 1.54283 -0.00010 0.00000 0.01533 0.01565 1.55848 A20 1.87034 0.00018 0.00000 0.02774 0.02733 1.89767 A21 1.74339 0.00010 0.00000 0.00501 0.00514 1.74854 A22 2.20440 -0.00001 0.00000 -0.00945 -0.01037 2.19403 A23 2.10479 0.00012 0.00000 -0.00907 -0.00955 2.09523 A24 1.86992 -0.00017 0.00000 -0.00529 -0.00524 1.86467 A25 1.88578 -0.00045 0.00000 -0.02921 -0.02959 1.85619 A26 1.55128 0.00028 0.00000 -0.01493 -0.01431 1.53696 A27 1.75829 0.00005 0.00000 -0.02167 -0.02166 1.73662 A28 2.19626 0.00005 0.00000 0.01700 0.01584 2.21211 A29 1.86599 -0.00008 0.00000 0.00368 0.00329 1.86928 A30 2.09740 0.00009 0.00000 0.01397 0.01304 2.11044 A31 1.92192 -0.00003 0.00000 0.00043 0.00040 1.92232 A32 1.87321 0.00005 0.00000 0.00211 0.00210 1.87532 A33 1.98112 0.00014 0.00000 0.00016 0.00021 1.98133 A34 1.86059 -0.00006 0.00000 -0.00420 -0.00419 1.85640 A35 1.92074 -0.00006 0.00000 -0.00246 -0.00247 1.91827 A36 1.90166 -0.00004 0.00000 0.00384 0.00381 1.90548 A37 1.98142 0.00009 0.00000 -0.00047 -0.00023 1.98119 A38 1.92503 -0.00021 0.00000 -0.00523 -0.00531 1.91971 A39 1.87157 0.00019 0.00000 0.00649 0.00640 1.87797 A40 1.92103 0.00009 0.00000 -0.00409 -0.00420 1.91682 A41 1.90209 -0.00017 0.00000 0.00293 0.00286 1.90495 A42 1.85781 0.00000 0.00000 0.00089 0.00094 1.85875 A43 1.88453 0.00033 0.00000 0.00002 -0.00024 1.88430 A44 1.90174 0.00002 0.00000 0.00154 0.00143 1.90317 A45 2.35385 -0.00004 0.00000 -0.00487 -0.00482 2.34903 A46 2.02755 0.00003 0.00000 0.00334 0.00339 2.03094 A47 1.90250 -0.00008 0.00000 0.00048 0.00067 1.90317 A48 2.35087 -0.00002 0.00000 0.00453 0.00443 2.35530 A49 2.02979 0.00010 0.00000 -0.00504 -0.00514 2.02465 D1 -1.14199 -0.00018 0.00000 -0.02567 -0.02545 -1.16744 D2 -2.92806 -0.00031 0.00000 -0.07003 -0.06985 -2.99791 D3 0.58409 0.00001 0.00000 0.02374 0.02367 0.60776 D4 1.84000 -0.00025 0.00000 -0.04036 -0.04022 1.79978 D5 0.05393 -0.00038 0.00000 -0.08472 -0.08462 -0.03069 D6 -2.71711 -0.00005 0.00000 0.00906 0.00890 -2.70820 D7 0.01106 -0.00009 0.00000 -0.02595 -0.02599 -0.01493 D8 2.98836 -0.00011 0.00000 -0.03224 -0.03232 2.95604 D9 -2.97134 -0.00006 0.00000 -0.01126 -0.01121 -2.98255 D10 0.00596 -0.00008 0.00000 -0.01755 -0.01755 -0.01159 D11 -3.06383 -0.00001 0.00000 0.03287 0.03322 -3.03061 D12 0.99093 0.00000 0.00000 0.03166 0.03205 1.02298 D13 -0.95555 0.00010 0.00000 0.02685 0.02693 -0.92862 D14 -0.94118 0.00007 0.00000 0.03360 0.03360 -0.90759 D15 3.11357 0.00009 0.00000 0.03240 0.03243 -3.13718 D16 1.16709 0.00018 0.00000 0.02759 0.02731 1.19441 D17 1.10926 0.00017 0.00000 0.03432 0.03463 1.14389 D18 -1.11917 0.00019 0.00000 0.03312 0.03346 -1.08571 D19 -3.06565 0.00028 0.00000 0.02831 0.02835 -3.03730 D20 -0.56270 -0.00002 0.00000 -0.02676 -0.02661 -0.58931 D21 -2.72790 -0.00004 0.00000 -0.01697 -0.01683 -2.74473 D22 1.53919 -0.00004 0.00000 -0.01893 -0.01873 1.52046 D23 1.18649 0.00015 0.00000 0.01074 0.01071 1.19720 D24 -0.97871 0.00013 0.00000 0.02053 0.02049 -0.95822 D25 -2.99481 0.00013 0.00000 0.01858 0.01859 -2.97622 D26 2.93658 0.00030 0.00000 0.06348 0.06327 2.99985 D27 0.77138 0.00027 0.00000 0.07327 0.07305 0.84443 D28 -1.24472 0.00027 0.00000 0.07132 0.07115 -1.17357 D29 1.15172 0.00007 0.00000 -0.01820 -0.01846 1.13326 D30 -1.82526 0.00012 0.00000 -0.01163 -0.01184 -1.83710 D31 2.95758 0.00009 0.00000 -0.03867 -0.03875 2.91883 D32 -0.01940 0.00014 0.00000 -0.03210 -0.03212 -0.05152 D33 -0.60065 0.00010 0.00000 0.02652 0.02657 -0.57409 D34 2.70555 0.00015 0.00000 0.03309 0.03320 2.73875 D35 -1.01417 0.00000 0.00000 0.02913 0.02851 -0.98566 D36 3.04276 -0.00006 0.00000 0.02335 0.02299 3.06575 D37 0.93915 -0.00022 0.00000 0.01413 0.01408 0.95323 D38 -3.13801 0.00006 0.00000 0.03084 0.03047 -3.10753 D39 0.91892 -0.00001 0.00000 0.02506 0.02496 0.94387 D40 -1.18469 -0.00016 0.00000 0.01584 0.01605 -1.16864 D41 1.09582 -0.00004 0.00000 0.03118 0.03081 1.12663 D42 -1.13044 -0.00011 0.00000 0.02540 0.02529 -1.10515 D43 3.04913 -0.00026 0.00000 0.01618 0.01638 3.06552 D44 2.73240 -0.00006 0.00000 -0.03243 -0.03250 2.69991 D45 -1.53209 -0.00012 0.00000 -0.03602 -0.03609 -1.56818 D46 0.57021 -0.00005 0.00000 -0.02965 -0.02972 0.54050 D47 0.96022 -0.00003 0.00000 0.00949 0.00949 0.96971 D48 2.97891 -0.00009 0.00000 0.00591 0.00590 2.98481 D49 -1.20197 -0.00002 0.00000 0.01228 0.01227 -1.18970 D50 -0.81084 -0.00008 0.00000 0.03006 0.03013 -0.78071 D51 1.20785 -0.00014 0.00000 0.02648 0.02654 1.23439 D52 -2.97303 -0.00008 0.00000 0.03285 0.03291 -2.94012 D53 0.01337 -0.00006 0.00000 -0.03421 -0.03422 -0.02085 D54 1.79573 -0.00003 0.00000 -0.06934 -0.06982 1.72591 D55 -1.86630 0.00011 0.00000 0.00109 0.00099 -1.86531 D56 -1.74917 -0.00007 0.00000 -0.07258 -0.07218 -1.82135 D57 0.03319 -0.00004 0.00000 -0.10771 -0.10779 -0.07459 D58 2.65435 0.00010 0.00000 -0.03727 -0.03697 2.61738 D59 1.87143 0.00005 0.00000 -0.01931 -0.01924 1.85219 D60 -2.62939 0.00008 0.00000 -0.05444 -0.05485 -2.68424 D61 -0.00823 0.00022 0.00000 0.01599 0.01596 0.00773 D62 1.95970 -0.00015 0.00000 0.00145 0.00115 1.96085 D63 -1.19380 0.00007 0.00000 0.00193 0.00170 -1.19210 D64 -2.68253 -0.00019 0.00000 0.02063 0.02056 -2.66196 D65 0.44716 0.00004 0.00000 0.02111 0.02112 0.46828 D66 0.01290 -0.00033 0.00000 -0.02919 -0.02913 -0.01624 D67 -3.14060 -0.00011 0.00000 -0.02871 -0.02858 3.11400 D68 -1.96745 0.00046 0.00000 0.04189 0.04205 -1.92540 D69 1.18241 0.00037 0.00000 0.04615 0.04630 1.22871 D70 0.00102 -0.00004 0.00000 0.00220 0.00211 0.00313 D71 -3.13231 -0.00013 0.00000 0.00645 0.00636 -3.12595 D72 2.65751 0.00008 0.00000 0.06917 0.06918 2.72669 D73 -0.47582 -0.00001 0.00000 0.07342 0.07343 -0.40239 D74 -0.00240 0.00008 0.00000 0.03118 0.03117 0.02877 D75 2.16497 -0.00006 0.00000 0.02079 0.02080 2.18577 D76 -2.08695 -0.00010 0.00000 0.02124 0.02121 -2.06575 D77 -2.16523 0.00007 0.00000 0.03240 0.03238 -2.13285 D78 0.00214 -0.00008 0.00000 0.02200 0.02201 0.02415 D79 2.03340 -0.00011 0.00000 0.02246 0.02242 2.05582 D80 2.08375 0.00020 0.00000 0.03663 0.03663 2.12038 D81 -2.03207 0.00006 0.00000 0.02624 0.02626 -2.00581 D82 -0.00081 0.00002 0.00000 0.02669 0.02667 0.02586 D83 -0.01221 0.00030 0.00000 0.03045 0.03039 0.01818 D84 3.13878 0.00012 0.00000 0.03013 0.03001 -3.11439 D85 0.00708 -0.00017 0.00000 -0.02049 -0.02043 -0.01335 D86 -3.14107 -0.00010 0.00000 -0.02381 -0.02373 3.11839 Item Value Threshold Converged? Maximum Force 0.002077 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.116506 0.001800 NO RMS Displacement 0.027489 0.001200 NO Predicted change in Energy=-3.080053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924011 0.699619 1.418259 2 6 0 -1.314222 1.346859 0.243288 3 6 0 -1.365370 -1.364871 0.296678 4 6 0 -0.942654 -0.694061 1.439023 5 1 0 -0.458339 1.263060 2.241010 6 1 0 -0.481558 -1.243445 2.274238 7 6 0 0.290133 0.714968 -0.965250 8 1 0 -0.072708 1.368521 -1.765147 9 6 0 0.305016 -0.693446 -0.997262 10 1 0 -0.096832 -1.332439 -1.784384 11 1 0 -1.197832 -2.448642 0.197383 12 1 0 -1.179683 2.438296 0.152917 13 6 0 -2.410313 -0.770417 -0.580150 14 1 0 -2.306321 -1.163496 -1.626555 15 1 0 -3.410078 -1.128427 -0.204556 16 6 0 -2.397432 0.752443 -0.594542 17 1 0 -2.312352 1.122447 -1.650774 18 1 0 -3.380424 1.133657 -0.200509 19 8 0 2.109693 -0.002785 0.357597 20 6 0 1.442854 1.140455 -0.117349 21 8 0 1.905894 2.217833 0.221169 22 6 0 1.453956 -1.137535 -0.164958 23 8 0 1.932620 -2.218959 0.137659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397047 0.000000 3 C 2.390578 2.712737 0.000000 4 C 1.393960 2.394409 1.390549 0.000000 5 H 1.100561 2.174960 3.392514 2.169808 0.000000 6 H 2.168862 3.395256 2.169473 1.100917 2.506833 7 C 2.674976 2.105659 2.942598 3.047237 3.337771 8 H 3.362473 2.361278 3.659717 3.908677 4.026056 9 C 3.047275 2.885089 2.217043 2.737182 3.859667 10 H 3.882063 3.573812 2.437429 3.393124 4.803239 11 H 3.387782 3.797562 1.101130 2.164564 4.301162 12 H 2.165515 1.103405 3.810410 3.394394 2.502328 13 C 2.892013 2.522365 1.487988 2.497381 3.988004 14 H 3.827907 3.283665 2.150527 3.387879 4.925573 15 H 3.486518 3.274174 2.118484 2.996365 4.518049 16 C 2.495021 1.492860 2.518421 2.888622 3.472918 17 H 3.394884 2.152695 3.297893 3.837007 4.313133 18 H 2.973678 2.124053 3.248120 3.459962 3.810031 19 O 3.289641 3.682091 3.732968 3.311218 3.427010 20 C 2.855605 2.788212 3.786053 3.387977 3.031736 21 O 3.427297 3.335901 4.852076 4.251649 3.252837 22 C 3.396534 3.741882 2.865901 2.917733 3.899797 23 O 4.279998 4.823712 3.410497 3.505148 4.718605 6 7 8 9 10 6 H 0.000000 7 C 3.863311 0.000000 8 H 4.827645 1.094816 0.000000 9 C 3.409386 1.408856 2.232494 0.000000 10 H 4.077788 2.238883 2.701137 1.090575 0.000000 11 H 2.505768 3.684315 4.437134 2.601238 2.526957 12 H 4.306112 2.525968 2.459427 3.651719 4.375402 13 C 3.477266 3.105974 3.382849 2.748257 2.668004 14 H 4.307243 3.272236 3.379252 2.726910 2.221553 15 H 3.838473 4.203370 4.450644 3.823547 3.676286 16 C 3.985479 2.713269 2.674735 3.091279 3.324939 17 H 4.935076 2.721931 2.256022 3.251947 3.309509 18 H 4.492039 3.772680 3.666638 4.189939 4.401394 19 O 3.453597 2.361332 3.339071 2.359982 3.350345 20 C 3.886648 1.492897 2.250374 2.330690 3.356313 21 O 4.679259 2.505370 2.929445 3.538775 4.542861 22 C 3.115624 2.329532 3.342398 1.486610 2.250660 23 O 3.368213 3.538658 4.529021 2.502865 2.932378 11 12 13 14 15 11 H 0.000000 12 H 4.887174 0.000000 13 C 2.211585 3.513926 0.000000 14 H 2.491405 4.172378 1.122626 0.000000 15 H 2.607404 4.221843 1.126398 1.800442 0.000000 16 C 3.509008 2.209910 1.522983 2.178113 2.171455 17 H 4.172592 2.503537 2.176872 2.286080 2.891883 18 H 4.213656 2.582683 2.170424 2.909333 2.262282 19 O 4.116746 4.101313 4.679645 4.978482 5.661356 20 C 4.466978 2.938561 4.325796 4.652119 5.357833 21 O 5.604433 3.094197 5.310499 5.708786 6.295892 22 C 2.980313 4.452378 3.903810 4.034430 4.864204 23 O 3.139434 5.601490 4.634068 4.711165 5.463588 16 17 18 19 20 16 C 0.000000 17 H 1.122394 0.000000 18 H 1.125548 1.801159 0.000000 19 O 4.668095 4.985396 5.634214 0.000000 20 C 3.889224 4.056265 4.824000 1.406145 0.000000 21 O 4.618589 4.743168 5.412801 2.234120 1.220551 22 C 4.311583 4.636835 5.341423 1.410926 2.278514 23 O 5.302330 5.690631 6.291489 2.234089 3.404491 21 22 23 21 O 0.000000 22 C 3.407615 0.000000 23 O 4.437659 1.220727 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 -0.828974 0.722575 1.414860 2 6 0 -1.269105 1.357973 0.251118 3 6 0 -1.333261 -1.352536 0.340396 4 6 0 -0.854618 -0.670607 1.453724 5 1 0 -0.322735 1.293003 2.208313 6 1 0 -0.358745 -1.212721 2.273627 7 6 0 0.274321 0.701416 -1.021898 8 1 0 -0.121182 1.347499 -1.812325 9 6 0 0.279655 -0.707349 -1.037107 10 1 0 -0.161621 -1.353291 -1.796967 11 1 0 -1.176672 -2.438462 0.246948 12 1 0 -1.132622 2.447368 0.141148 13 6 0 -2.414010 -0.762191 -0.494819 14 1 0 -2.360510 -1.168563 -1.539945 15 1 0 -3.397474 -1.109333 -0.069302 16 6 0 -2.393090 0.760273 -0.528655 17 1 0 -2.354566 1.116912 -1.592183 18 1 0 -3.354720 1.152403 -0.094650 19 8 0 2.148663 -0.011684 0.224785 20 6 0 1.467238 1.129888 -0.233165 21 8 0 1.951517 2.208356 0.070357 22 6 0 1.463102 -1.148536 -0.253005 23 8 0 1.948982 -2.229203 0.040687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588309 0.8588343 0.6516423 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 468.7462687425 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.004716 -0.001353 0.004763 Ang= 0.78 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) = -0.511455153996E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 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 0.000003294 0.002708576 0.000112556 2 6 -0.002690780 0.000360368 0.001777622 3 6 0.003315581 0.000088715 -0.003090837 4 6 0.000807503 -0.002382134 0.000786063 5 1 -0.000055642 0.000154577 0.000096923 6 1 -0.000204804 -0.000046087 0.000159179 7 6 0.000314005 0.001474822 -0.001472055 8 1 0.000387326 -0.000307703 -0.000352322 9 6 -0.001755772 -0.000847048 0.004080518 10 1 -0.000170559 -0.000191382 -0.000345694 11 1 -0.000409673 -0.000611178 0.000146426 12 1 0.000748340 -0.000314864 -0.000467000 13 6 -0.000551415 0.000245389 -0.000254395 14 1 0.000000309 -0.000098318 0.000039346 15 1 -0.000016524 0.000150538 -0.000019985 16 6 0.000581228 0.000002173 -0.000474419 17 1 0.000009882 0.000086122 -0.000003828 18 1 0.000000102 0.000023954 0.000171421 19 8 0.000281838 -0.000531500 -0.000040342 20 6 0.000143070 0.000147972 -0.000543601 21 8 -0.000103741 0.000199606 0.000082820 22 6 -0.000419003 -0.000338880 -0.000425582 23 8 -0.000214563 0.000026280 0.000037186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080518 RMS 0.001040567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002814171 RMS 0.000418418 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05796 0.00196 0.00346 0.00898 0.00969 Eigenvalues --- 0.01121 0.01339 0.01376 0.01884 0.02199 Eigenvalues --- 0.02232 0.02645 0.02841 0.03270 0.03583 Eigenvalues --- 0.03670 0.03717 0.04145 0.04200 0.04385 Eigenvalues --- 0.04537 0.04583 0.04927 0.05280 0.06120 Eigenvalues --- 0.06455 0.07320 0.07557 0.07981 0.08101 Eigenvalues --- 0.08754 0.09609 0.09866 0.10192 0.12283 Eigenvalues --- 0.13529 0.15655 0.16930 0.18050 0.28018 Eigenvalues --- 0.31639 0.32336 0.32441 0.33164 0.36750 Eigenvalues --- 0.37795 0.39533 0.39767 0.40278 0.40906 Eigenvalues --- 0.41661 0.41861 0.42494 0.43497 0.44437 Eigenvalues --- 0.45275 0.49098 0.49451 0.54873 0.61022 Eigenvalues --- 0.72969 1.19502 1.20732 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.56739 0.55056 0.14330 -0.13570 -0.13209 D34 D3 D64 D33 D20 1 0.13157 -0.12449 -0.12355 0.12289 0.11818 RFO step: Lambda0=1.725549850D-05 Lambda=-6.69559060D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01625515 RMS(Int)= 0.00020875 Iteration 2 RMS(Cart)= 0.00022179 RMS(Int)= 0.00012034 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64004 0.00011 0.00000 -0.00710 -0.00710 2.63294 R2 2.63420 0.00260 0.00000 0.00744 0.00740 2.64161 R3 2.07976 0.00013 0.00000 0.00016 0.00016 2.07991 R4 3.97912 0.00104 0.00000 0.10197 0.10194 4.08106 R5 2.08513 -0.00018 0.00000 -0.00167 -0.00167 2.08346 R6 2.82110 -0.00021 0.00000 -0.00453 -0.00445 2.81665 R7 2.62776 0.00096 0.00000 0.00433 0.00430 2.63205 R8 4.18960 -0.00281 0.00000 -0.09337 -0.09337 4.09623 R9 2.08083 0.00053 0.00000 0.00247 0.00247 2.08331 R10 2.81189 0.00075 0.00000 0.00448 0.00449 2.81638 R11 2.08043 0.00006 0.00000 -0.00044 -0.00044 2.07999 R12 2.06890 -0.00005 0.00000 -0.00328 -0.00328 2.06562 R13 2.66235 0.00091 0.00000 -0.00088 -0.00088 2.66148 R14 2.82117 -0.00012 0.00000 -0.00584 -0.00584 2.81533 R15 2.06089 0.00042 0.00000 0.00421 0.00421 2.06510 R16 2.80928 -0.00070 0.00000 0.00497 0.00500 2.81429 R17 2.12146 0.00000 0.00000 -0.00028 -0.00028 2.12118 R18 2.12858 -0.00004 0.00000 -0.00050 -0.00050 2.12809 R19 2.87802 0.00024 0.00000 -0.00031 -0.00021 2.87782 R20 2.12102 0.00003 0.00000 0.00004 0.00004 2.12106 R21 2.12698 0.00007 0.00000 0.00107 0.00107 2.12805 R22 2.65723 0.00073 0.00000 0.00484 0.00478 2.66201 R23 2.66626 0.00014 0.00000 -0.00351 -0.00355 2.66271 R24 2.30651 0.00016 0.00000 0.00009 0.00009 2.30660 R25 2.30684 -0.00010 0.00000 -0.00022 -0.00022 2.30662 A1 2.06234 -0.00023 0.00000 0.00022 0.00038 2.06273 A2 2.10567 0.00007 0.00000 0.00198 0.00189 2.10757 A3 2.10178 0.00015 0.00000 -0.00172 -0.00181 2.09997 A4 1.70204 0.00007 0.00000 -0.01287 -0.01270 1.68934 A5 2.08644 -0.00021 0.00000 0.00762 0.00705 2.09349 A6 2.08313 0.00037 0.00000 0.00993 0.00945 2.09257 A7 1.72838 0.00006 0.00000 -0.01731 -0.01720 1.71118 A8 1.68227 -0.00060 0.00000 -0.02411 -0.02409 1.65819 A9 2.02234 0.00005 0.00000 0.00677 0.00614 2.02849 A10 1.67531 0.00033 0.00000 0.01226 0.01239 1.68770 A11 2.09743 0.00001 0.00000 -0.00282 -0.00311 2.09432 A12 2.10000 -0.00014 0.00000 -0.00569 -0.00604 2.09396 A13 1.70198 0.00012 0.00000 0.00779 0.00785 1.70983 A14 1.63503 -0.00023 0.00000 0.01808 0.01806 1.65310 A15 2.03411 0.00006 0.00000 -0.00451 -0.00473 2.02938 A16 2.06478 -0.00040 0.00000 -0.00175 -0.00161 2.06317 A17 2.09974 0.00024 0.00000 0.00018 0.00011 2.09985 A18 2.10578 0.00018 0.00000 0.00179 0.00172 2.10750 A19 1.55848 0.00043 0.00000 -0.01032 -0.01018 1.54830 A20 1.89767 -0.00058 0.00000 -0.01882 -0.01895 1.87872 A21 1.74854 0.00030 0.00000 -0.00363 -0.00360 1.74493 A22 2.19403 -0.00004 0.00000 0.00778 0.00738 2.20141 A23 2.09523 0.00011 0.00000 0.00775 0.00754 2.10277 A24 1.86467 -0.00014 0.00000 0.00255 0.00253 1.86721 A25 1.85619 0.00092 0.00000 0.01998 0.01986 1.87604 A26 1.53696 -0.00050 0.00000 0.00698 0.00716 1.54413 A27 1.73662 -0.00019 0.00000 0.00821 0.00821 1.74483 A28 2.21211 -0.00029 0.00000 -0.00846 -0.00884 2.20326 A29 1.86928 0.00025 0.00000 -0.00166 -0.00174 1.86755 A30 2.11044 -0.00006 0.00000 -0.00595 -0.00621 2.10423 A31 1.92232 -0.00024 0.00000 -0.00114 -0.00113 1.92119 A32 1.87532 0.00015 0.00000 0.00054 0.00053 1.87585 A33 1.98133 0.00019 0.00000 0.00087 0.00087 1.98220 A34 1.85640 0.00003 0.00000 0.00092 0.00092 1.85732 A35 1.91827 0.00005 0.00000 0.00068 0.00067 1.91894 A36 1.90548 -0.00019 0.00000 -0.00188 -0.00187 1.90360 A37 1.98119 0.00027 0.00000 0.00054 0.00061 1.98181 A38 1.91971 0.00001 0.00000 0.00167 0.00163 1.92134 A39 1.87797 -0.00028 0.00000 -0.00272 -0.00274 1.87523 A40 1.91682 -0.00017 0.00000 0.00201 0.00198 1.91881 A41 1.90495 0.00009 0.00000 -0.00106 -0.00108 1.90387 A42 1.85875 0.00007 0.00000 -0.00064 -0.00063 1.85812 A43 1.88430 0.00016 0.00000 0.00004 -0.00001 1.88429 A44 1.90317 -0.00022 0.00000 -0.00037 -0.00036 1.90281 A45 2.34903 -0.00003 0.00000 0.00264 0.00263 2.35166 A46 2.03094 0.00025 0.00000 -0.00225 -0.00226 2.02868 A47 1.90317 -0.00005 0.00000 -0.00037 -0.00031 1.90287 A48 2.35530 -0.00011 0.00000 -0.00310 -0.00313 2.35217 A49 2.02465 0.00016 0.00000 0.00349 0.00346 2.02811 D1 -1.16744 0.00047 0.00000 0.01565 0.01575 -1.15169 D2 -2.99791 0.00041 0.00000 0.04197 0.04207 -2.95584 D3 0.60776 -0.00011 0.00000 -0.01791 -0.01797 0.58980 D4 1.79978 0.00041 0.00000 0.01855 0.01861 1.81839 D5 -0.03069 0.00035 0.00000 0.04486 0.04492 0.01423 D6 -2.70820 -0.00017 0.00000 -0.01502 -0.01511 -2.72331 D7 -0.01493 0.00006 0.00000 0.01384 0.01381 -0.00111 D8 2.95604 0.00022 0.00000 0.01545 0.01540 2.97144 D9 -2.98255 0.00013 0.00000 0.01057 0.01059 -2.97196 D10 -0.01159 0.00029 0.00000 0.01218 0.01218 0.00059 D11 -3.03061 0.00012 0.00000 -0.01686 -0.01668 -3.04729 D12 1.02298 0.00013 0.00000 -0.01632 -0.01614 1.00684 D13 -0.92862 0.00036 0.00000 -0.01136 -0.01130 -0.93992 D14 -0.90759 -0.00006 0.00000 -0.01673 -0.01670 -0.92429 D15 -3.13718 -0.00005 0.00000 -0.01619 -0.01616 3.12984 D16 1.19441 0.00017 0.00000 -0.01123 -0.01132 1.18308 D17 1.14389 -0.00014 0.00000 -0.01907 -0.01898 1.12490 D18 -1.08571 -0.00013 0.00000 -0.01854 -0.01844 -1.10415 D19 -3.03730 0.00009 0.00000 -0.01357 -0.01360 -3.05091 D20 -0.58931 0.00004 0.00000 0.02327 0.02335 -0.56596 D21 -2.74473 0.00006 0.00000 0.01899 0.01906 -2.72567 D22 1.52046 0.00013 0.00000 0.02039 0.02047 1.54093 D23 1.19720 -0.00015 0.00000 -0.00391 -0.00394 1.19326 D24 -0.95822 -0.00013 0.00000 -0.00820 -0.00823 -0.96645 D25 -2.97622 -0.00006 0.00000 -0.00680 -0.00681 -2.98303 D26 2.99985 -0.00039 0.00000 -0.03466 -0.03471 2.96514 D27 0.84443 -0.00037 0.00000 -0.03894 -0.03900 0.80543 D28 -1.17357 -0.00030 0.00000 -0.03754 -0.03759 -1.21116 D29 1.13326 0.00005 0.00000 0.01567 0.01558 1.14884 D30 -1.83710 -0.00012 0.00000 0.01422 0.01415 -1.82294 D31 2.91883 0.00039 0.00000 0.03178 0.03176 2.95059 D32 -0.05152 0.00022 0.00000 0.03033 0.03033 -0.02119 D33 -0.57409 0.00015 0.00000 -0.01190 -0.01190 -0.58598 D34 2.73875 -0.00002 0.00000 -0.01335 -0.01332 2.72542 D35 -0.98566 -0.00024 0.00000 -0.01628 -0.01647 -1.00212 D36 3.06575 0.00007 0.00000 -0.01344 -0.01357 3.05218 D37 0.95323 0.00023 0.00000 -0.00912 -0.00911 0.94412 D38 -3.10753 -0.00034 0.00000 -0.01766 -0.01776 -3.12529 D39 0.94387 -0.00003 0.00000 -0.01481 -0.01486 0.92901 D40 -1.16864 0.00013 0.00000 -0.01049 -0.01041 -1.17905 D41 1.12663 -0.00037 0.00000 -0.01744 -0.01758 1.10904 D42 -1.10515 -0.00006 0.00000 -0.01460 -0.01469 -1.11984 D43 3.06552 0.00010 0.00000 -0.01028 -0.01023 3.05528 D44 2.69991 0.00017 0.00000 0.01905 0.01903 2.71894 D45 -1.56818 0.00016 0.00000 0.01985 0.01983 -1.54835 D46 0.54050 0.00015 0.00000 0.01840 0.01838 0.55888 D47 0.96971 -0.00005 0.00000 -0.00528 -0.00528 0.96443 D48 2.98481 -0.00006 0.00000 -0.00448 -0.00448 2.98033 D49 -1.18970 -0.00007 0.00000 -0.00592 -0.00593 -1.19563 D50 -0.78071 -0.00007 0.00000 -0.02276 -0.02272 -0.80344 D51 1.23439 -0.00008 0.00000 -0.02196 -0.02192 1.21246 D52 -2.94012 -0.00010 0.00000 -0.02341 -0.02337 -2.96349 D53 -0.02085 0.00013 0.00000 0.01829 0.01829 -0.00256 D54 1.72591 0.00009 0.00000 0.04006 0.03988 1.76578 D55 -1.86531 -0.00013 0.00000 0.00174 0.00170 -1.86361 D56 -1.82135 0.00005 0.00000 0.04345 0.04361 -1.77774 D57 -0.07459 0.00001 0.00000 0.06521 0.06520 -0.00940 D58 2.61738 -0.00021 0.00000 0.02689 0.02701 2.64439 D59 1.85219 0.00016 0.00000 0.00735 0.00738 1.85957 D60 -2.68424 0.00012 0.00000 0.02912 0.02897 -2.65527 D61 0.00773 -0.00010 0.00000 -0.00920 -0.00921 -0.00148 D62 1.96085 -0.00050 0.00000 -0.00973 -0.00983 1.95102 D63 -1.19210 -0.00038 0.00000 -0.00800 -0.00807 -1.20017 D64 -2.66196 0.00022 0.00000 -0.02226 -0.02229 -2.68425 D65 0.46828 0.00034 0.00000 -0.02053 -0.02053 0.44774 D66 -0.01624 0.00006 0.00000 0.01151 0.01153 -0.00471 D67 3.11400 0.00018 0.00000 0.01324 0.01329 3.12729 D68 -1.92540 -0.00089 0.00000 -0.02033 -0.02026 -1.94566 D69 1.22871 -0.00071 0.00000 -0.02277 -0.02271 1.20600 D70 0.00313 0.00011 0.00000 0.00411 0.00408 0.00721 D71 -3.12595 0.00029 0.00000 0.00166 0.00164 -3.12432 D72 2.72669 -0.00017 0.00000 -0.03239 -0.03240 2.69429 D73 -0.40239 0.00001 0.00000 -0.03483 -0.03485 -0.43724 D74 0.02877 -0.00025 0.00000 -0.02460 -0.02457 0.00420 D75 2.18577 -0.00017 0.00000 -0.02050 -0.02048 2.16529 D76 -2.06575 -0.00013 0.00000 -0.02074 -0.02074 -2.08649 D77 -2.13285 -0.00012 0.00000 -0.02425 -0.02424 -2.15708 D78 0.02415 -0.00004 0.00000 -0.02015 -0.02015 0.00401 D79 2.05582 0.00000 0.00000 -0.02040 -0.02041 2.03542 D80 2.12038 -0.00007 0.00000 -0.02467 -0.02465 2.09573 D81 -2.00581 0.00000 0.00000 -0.02057 -0.02056 -2.02636 D82 0.02586 0.00004 0.00000 -0.02081 -0.02082 0.00505 D83 0.01818 0.00001 0.00000 -0.00893 -0.00895 0.00923 D84 -3.11439 -0.00009 0.00000 -0.01034 -0.01037 -3.12477 D85 -0.01335 -0.00007 0.00000 0.00318 0.00320 -0.01015 D86 3.11839 -0.00021 0.00000 0.00506 0.00509 3.12348 Item Value Threshold Converged? Maximum Force 0.002814 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.068458 0.001800 NO RMS Displacement 0.016272 0.001200 NO Predicted change in Energy=-3.468022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934393 0.700457 1.429443 2 6 0 -1.339991 1.356845 0.269313 3 6 0 -1.343425 -1.357527 0.275246 4 6 0 -0.935617 -0.697418 1.431924 5 1 0 -0.471888 1.257148 2.258660 6 1 0 -0.474526 -1.251878 2.263473 7 6 0 0.297265 0.704639 -0.978846 8 1 0 -0.084286 1.350209 -1.774135 9 6 0 0.297697 -0.703752 -0.980908 10 1 0 -0.090296 -1.348708 -1.773192 11 1 0 -1.187498 -2.444443 0.176900 12 1 0 -1.186319 2.444049 0.169706 13 6 0 -2.402829 -0.762261 -0.587599 14 1 0 -2.304940 -1.145841 -1.637953 15 1 0 -3.396336 -1.130094 -0.205733 16 6 0 -2.403088 0.760614 -0.588557 17 1 0 -2.309541 1.142742 -1.639769 18 1 0 -3.394671 1.128867 -0.202187 19 8 0 2.116351 -0.001128 0.349617 20 6 0 1.449770 1.138925 -0.140603 21 8 0 1.916615 2.218651 0.185138 22 6 0 1.451162 -1.140101 -0.146041 23 8 0 1.920820 -2.220362 0.173886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393290 0.000000 3 C 2.394739 2.714380 0.000000 4 C 1.397877 2.394823 1.392823 0.000000 5 H 1.100643 2.172797 3.395590 2.172294 0.000000 6 H 2.172256 3.395753 2.172370 1.100684 2.509032 7 C 2.704969 2.159601 2.918414 3.049193 3.373175 8 H 3.377540 2.398440 3.621771 3.898251 4.052448 9 C 3.049532 2.913955 2.167632 2.709772 3.864219 10 H 3.894670 3.612974 2.401355 3.378094 4.815800 11 H 3.394602 3.805468 1.102439 2.165785 4.306692 12 H 2.165760 1.102520 3.806285 3.394829 2.506566 13 C 2.892111 2.520819 1.490362 2.497076 3.988450 14 H 3.833554 3.291234 2.151663 3.391205 4.931331 15 H 3.476475 3.261762 2.120734 2.987351 4.508276 16 C 2.496599 1.490506 2.521024 2.891655 3.476021 17 H 3.392154 2.151850 3.294239 3.835252 4.311358 18 H 2.983073 2.120377 3.258483 3.471683 3.822942 19 O 3.311387 3.714409 3.716907 3.312207 3.453503 20 C 2.888171 2.828124 3.769236 3.396332 3.076233 21 O 3.461424 3.369759 4.839941 4.265344 3.305893 22 C 3.400100 3.767996 2.834515 2.895282 3.902245 23 O 4.273155 4.841322 3.377877 3.472932 4.707910 6 7 8 9 10 6 H 0.000000 7 C 3.864745 0.000000 8 H 4.819276 1.093081 0.000000 9 C 3.379761 1.408393 2.234698 0.000000 10 H 4.056067 2.235492 2.698924 1.092805 0.000000 11 H 2.506856 3.668377 4.407153 2.564436 2.491455 12 H 4.307016 2.558465 2.487867 3.665361 4.400128 13 C 3.476591 3.097640 3.353511 2.729644 2.664087 14 H 4.310775 3.260394 3.343667 2.720454 2.228024 15 H 3.827373 4.196027 4.425095 3.798493 3.665327 16 C 3.987925 2.728986 2.670217 3.097183 3.346880 17 H 4.933233 2.724736 2.238940 3.262105 3.339188 18 H 4.502741 3.796520 3.671330 4.195055 4.418748 19 O 3.455411 2.360508 3.343537 2.360398 3.345383 20 C 3.898517 1.489807 2.250866 2.329987 3.350443 21 O 4.699106 2.503874 2.931988 3.538502 4.537488 22 C 3.086508 2.329831 3.348125 1.489257 2.251051 23 O 3.322954 3.538412 4.534778 2.503634 2.931805 11 12 13 14 15 11 H 0.000000 12 H 4.888498 0.000000 13 C 2.211612 3.511955 0.000000 14 H 2.495744 4.172081 1.122479 0.000000 15 H 2.598632 4.218961 1.126135 1.800735 0.000000 16 C 3.512260 2.211209 1.522875 2.178401 2.169763 17 H 4.174586 2.495842 2.178257 2.288589 2.898857 18 H 4.217092 2.597081 2.169944 2.902281 2.258965 19 O 4.112789 4.113258 4.677679 4.980825 5.654440 20 C 4.460551 2.957804 4.319355 4.643281 5.351395 21 O 5.601788 3.111148 5.304767 5.697806 6.292402 22 C 2.961102 4.461182 3.897561 4.041551 4.847876 23 O 3.116386 5.604558 4.625998 4.721695 5.441043 16 17 18 19 20 16 C 0.000000 17 H 1.122417 0.000000 18 H 1.126113 1.801206 0.000000 19 O 4.678221 4.985440 5.652676 0.000000 20 C 3.897216 4.047213 4.844843 1.408676 0.000000 21 O 4.624318 4.727395 5.435754 2.234807 1.220598 22 C 4.320160 4.646018 5.351026 1.409047 2.279033 23 O 5.306950 5.700506 6.293903 2.234751 3.406699 21 22 23 21 O 0.000000 22 C 3.406984 0.000000 23 O 4.439029 1.220612 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 -0.845329 0.703092 1.433189 2 6 0 -1.302965 1.356778 0.291031 3 6 0 -1.304308 -1.357577 0.302810 4 6 0 -0.845503 -0.694774 1.438656 5 1 0 -0.346491 1.261812 2.239668 6 1 0 -0.347227 -1.247199 2.249861 7 6 0 0.277130 0.702863 -1.027897 8 1 0 -0.140121 1.346519 -1.806635 9 6 0 0.278415 -0.705529 -1.027020 10 1 0 -0.144271 -1.352393 -1.799759 11 1 0 -1.152217 -2.444610 0.199855 12 1 0 -1.154642 2.443856 0.182355 13 6 0 -2.401725 -0.764758 -0.512923 14 1 0 -2.350762 -1.150515 -1.565802 15 1 0 -3.376869 -1.132351 -0.086133 16 6 0 -2.403049 0.758110 -0.517066 17 1 0 -2.356975 1.138057 -1.572214 18 1 0 -3.376563 1.126613 -0.087406 19 8 0 2.154412 0.000971 0.219163 20 6 0 1.465761 1.139594 -0.243075 21 8 0 1.946015 2.220279 0.059144 22 6 0 1.468438 -1.139437 -0.243787 23 8 0 1.952690 -2.218744 0.057031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577238 0.8579919 0.6509279 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 468.6061404160 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002661 0.000325 -0.002824 Ang= -0.45 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) = -0.515018078687E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9989 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 0.000017965 -0.000308907 -0.000390819 2 6 -0.000260891 0.000164076 0.000674743 3 6 0.000066161 0.000018723 0.000305559 4 6 -0.000068340 0.000244328 -0.000276951 5 1 -0.000055132 -0.000010019 -0.000025556 6 1 -0.000025255 0.000029739 -0.000049808 7 6 0.000379319 -0.000328445 -0.000178676 8 1 -0.000097966 -0.000023095 0.000116997 9 6 0.000268855 0.000326763 0.000173255 10 1 0.000060486 0.000038388 0.000006258 11 1 -0.000046562 0.000080283 0.000029007 12 1 0.000054922 -0.000075524 -0.000010828 13 6 -0.000016599 -0.000069832 -0.000049573 14 1 -0.000007604 0.000003287 0.000003041 15 1 0.000021256 -0.000021770 0.000035643 16 6 0.000127114 -0.000022960 -0.000074165 17 1 0.000008977 0.000007368 0.000005740 18 1 -0.000001910 0.000004453 -0.000025858 19 8 0.000021576 -0.000030084 -0.000035857 20 6 -0.000145675 0.000093306 -0.000132935 21 8 -0.000020409 -0.000068121 -0.000046633 22 6 -0.000227979 -0.000131063 -0.000015440 23 8 -0.000052310 0.000079105 -0.000037144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674743 RMS 0.000159525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343591 RMS 0.000067685 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05869 0.00193 0.00349 0.00903 0.00970 Eigenvalues --- 0.01119 0.01332 0.01389 0.01890 0.02203 Eigenvalues --- 0.02234 0.02646 0.02841 0.03270 0.03591 Eigenvalues --- 0.03683 0.03717 0.04146 0.04202 0.04393 Eigenvalues --- 0.04536 0.04588 0.04928 0.05280 0.06129 Eigenvalues --- 0.06450 0.07319 0.07556 0.07980 0.08102 Eigenvalues --- 0.08757 0.09621 0.09873 0.10193 0.12283 Eigenvalues --- 0.13528 0.15657 0.16925 0.18054 0.28023 Eigenvalues --- 0.31643 0.32336 0.32441 0.33165 0.36752 Eigenvalues --- 0.37807 0.39538 0.39768 0.40280 0.40907 Eigenvalues --- 0.41662 0.41861 0.42495 0.43498 0.44441 Eigenvalues --- 0.45279 0.49103 0.49452 0.54871 0.61036 Eigenvalues --- 0.72975 1.19503 1.20731 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D60 1 0.57275 0.54261 0.14577 -0.13690 -0.13351 D34 D64 D3 D20 D33 1 0.13223 -0.12724 -0.12670 0.12168 0.12160 RFO step: Lambda0=1.389331882D-06 Lambda=-8.08001244D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00312201 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 -0.00034 0.00000 -0.00061 -0.00061 2.63232 R2 2.64161 -0.00029 0.00000 -0.00162 -0.00162 2.63998 R3 2.07991 -0.00005 0.00000 -0.00002 -0.00002 2.07990 R4 4.08106 0.00021 0.00000 0.00466 0.00466 4.08571 R5 2.08346 -0.00007 0.00000 -0.00027 -0.00027 2.08319 R6 2.81665 -0.00002 0.00000 0.00019 0.00019 2.81684 R7 2.63205 -0.00031 0.00000 0.00034 0.00034 2.63239 R8 4.09623 0.00005 0.00000 -0.01037 -0.01037 4.08586 R9 2.08331 -0.00009 0.00000 -0.00013 -0.00013 2.08318 R10 2.81638 -0.00006 0.00000 0.00047 0.00047 2.81685 R11 2.07999 -0.00006 0.00000 -0.00012 -0.00012 2.07987 R12 2.06562 -0.00006 0.00000 -0.00023 -0.00023 2.06539 R13 2.66148 -0.00025 0.00000 -0.00016 -0.00016 2.66132 R14 2.81533 -0.00021 0.00000 -0.00101 -0.00101 2.81432 R15 2.06510 -0.00005 0.00000 0.00029 0.00029 2.06540 R16 2.81429 -0.00024 0.00000 0.00017 0.00017 2.81446 R17 2.12118 0.00000 0.00000 -0.00011 -0.00011 2.12107 R18 2.12809 0.00000 0.00000 -0.00005 -0.00005 2.12803 R19 2.87782 -0.00002 0.00000 0.00033 0.00033 2.87815 R20 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R21 2.12805 -0.00001 0.00000 -0.00006 -0.00006 2.12798 R22 2.66201 0.00001 0.00000 0.00053 0.00053 2.66254 R23 2.66271 -0.00004 0.00000 -0.00012 -0.00012 2.66259 R24 2.30660 -0.00008 0.00000 -0.00007 -0.00007 2.30653 R25 2.30662 -0.00010 0.00000 -0.00013 -0.00013 2.30650 A1 2.06273 0.00008 0.00000 0.00062 0.00062 2.06335 A2 2.10757 -0.00005 0.00000 -0.00052 -0.00052 2.10704 A3 2.09997 -0.00002 0.00000 0.00019 0.00018 2.10015 A4 1.68934 -0.00005 0.00000 -0.00008 -0.00008 1.68926 A5 2.09349 0.00005 0.00000 0.00039 0.00039 2.09388 A6 2.09257 -0.00002 0.00000 0.00023 0.00023 2.09280 A7 1.71118 0.00000 0.00000 -0.00004 -0.00004 1.71114 A8 1.65819 -0.00002 0.00000 -0.00321 -0.00321 1.65498 A9 2.02849 -0.00001 0.00000 0.00066 0.00065 2.02914 A10 1.68770 -0.00004 0.00000 0.00104 0.00104 1.68874 A11 2.09432 0.00005 0.00000 -0.00045 -0.00045 2.09387 A12 2.09396 0.00000 0.00000 -0.00108 -0.00108 2.09288 A13 1.70983 0.00000 0.00000 0.00159 0.00159 1.71141 A14 1.65310 0.00004 0.00000 0.00226 0.00226 1.65535 A15 2.02938 -0.00004 0.00000 -0.00035 -0.00035 2.02903 A16 2.06317 0.00007 0.00000 0.00012 0.00012 2.06329 A17 2.09985 -0.00003 0.00000 0.00027 0.00027 2.10012 A18 2.10750 -0.00004 0.00000 -0.00037 -0.00037 2.10714 A19 1.54830 -0.00001 0.00000 -0.00214 -0.00214 1.54617 A20 1.87872 -0.00002 0.00000 -0.00085 -0.00086 1.87786 A21 1.74493 -0.00001 0.00000 0.00074 0.00074 1.74568 A22 2.20141 0.00003 0.00000 0.00032 0.00032 2.20172 A23 2.10277 -0.00003 0.00000 0.00055 0.00055 2.10332 A24 1.86721 0.00002 0.00000 0.00038 0.00038 1.86759 A25 1.87604 0.00000 0.00000 0.00134 0.00133 1.87738 A26 1.54413 0.00000 0.00000 0.00242 0.00242 1.54655 A27 1.74483 -0.00005 0.00000 0.00197 0.00197 1.74680 A28 2.20326 0.00000 0.00000 -0.00145 -0.00145 2.20181 A29 1.86755 0.00008 0.00000 -0.00005 -0.00006 1.86749 A30 2.10423 -0.00006 0.00000 -0.00139 -0.00140 2.10284 A31 1.92119 0.00001 0.00000 0.00015 0.00015 1.92134 A32 1.87585 0.00000 0.00000 -0.00048 -0.00048 1.87537 A33 1.98220 -0.00006 0.00000 -0.00020 -0.00020 1.98200 A34 1.85732 0.00000 0.00000 0.00042 0.00042 1.85774 A35 1.91894 0.00004 0.00000 -0.00012 -0.00012 1.91882 A36 1.90360 0.00001 0.00000 0.00027 0.00027 1.90387 A37 1.98181 -0.00002 0.00000 -0.00004 -0.00004 1.98176 A38 1.92134 0.00001 0.00000 -0.00022 -0.00022 1.92112 A39 1.87523 0.00000 0.00000 0.00033 0.00033 1.87556 A40 1.91881 0.00003 0.00000 0.00006 0.00006 1.91887 A41 1.90387 -0.00001 0.00000 0.00001 0.00001 1.90388 A42 1.85812 -0.00001 0.00000 -0.00014 -0.00014 1.85799 A43 1.88429 -0.00006 0.00000 0.00010 0.00010 1.88439 A44 1.90281 -0.00001 0.00000 -0.00017 -0.00017 1.90264 A45 2.35166 0.00000 0.00000 0.00041 0.00042 2.35208 A46 2.02868 0.00002 0.00000 -0.00025 -0.00025 2.02843 A47 1.90287 -0.00002 0.00000 -0.00024 -0.00024 1.90262 A48 2.35217 -0.00001 0.00000 -0.00008 -0.00008 2.35209 A49 2.02811 0.00003 0.00000 0.00032 0.00032 2.02843 D1 -1.15169 0.00000 0.00000 0.00233 0.00233 -1.14936 D2 -2.95584 0.00002 0.00000 0.00232 0.00232 -2.95352 D3 0.58980 -0.00005 0.00000 -0.00143 -0.00143 0.58836 D4 1.81839 0.00003 0.00000 0.00419 0.00420 1.82258 D5 0.01423 0.00005 0.00000 0.00419 0.00419 0.01842 D6 -2.72331 -0.00002 0.00000 0.00043 0.00043 -2.72288 D7 -0.00111 0.00001 0.00000 0.00132 0.00132 0.00021 D8 2.97144 0.00002 0.00000 0.00142 0.00142 2.97286 D9 -2.97196 -0.00002 0.00000 -0.00046 -0.00046 -2.97243 D10 0.00059 0.00000 0.00000 -0.00036 -0.00036 0.00023 D11 -3.04729 -0.00005 0.00000 -0.00525 -0.00524 -3.05254 D12 1.00684 -0.00007 0.00000 -0.00458 -0.00458 1.00226 D13 -0.93992 -0.00008 0.00000 -0.00504 -0.00504 -0.94495 D14 -0.92429 -0.00001 0.00000 -0.00487 -0.00487 -0.92916 D15 3.12984 -0.00004 0.00000 -0.00420 -0.00420 3.12564 D16 1.18308 -0.00005 0.00000 -0.00466 -0.00466 1.17843 D17 1.12490 -0.00002 0.00000 -0.00486 -0.00486 1.12005 D18 -1.10415 -0.00005 0.00000 -0.00419 -0.00419 -1.10834 D19 -3.05091 -0.00006 0.00000 -0.00465 -0.00465 -3.05555 D20 -0.56596 0.00009 0.00000 0.00269 0.00269 -0.56327 D21 -2.72567 0.00005 0.00000 0.00281 0.00281 -2.72286 D22 1.54093 0.00006 0.00000 0.00290 0.00290 1.54383 D23 1.19326 0.00001 0.00000 0.00071 0.00071 1.19397 D24 -0.96645 -0.00002 0.00000 0.00083 0.00083 -0.96562 D25 -2.98303 -0.00001 0.00000 0.00093 0.00092 -2.98211 D26 2.96514 0.00001 0.00000 -0.00088 -0.00088 2.96426 D27 0.80543 -0.00003 0.00000 -0.00076 -0.00076 0.80467 D28 -1.21116 -0.00002 0.00000 -0.00066 -0.00066 -1.21182 D29 1.14884 0.00003 0.00000 0.00088 0.00087 1.14971 D30 -1.82294 0.00002 0.00000 0.00071 0.00071 -1.82223 D31 2.95059 0.00002 0.00000 0.00329 0.00329 2.95387 D32 -0.02119 0.00000 0.00000 0.00312 0.00312 -0.01807 D33 -0.58598 0.00001 0.00000 -0.00217 -0.00217 -0.58815 D34 2.72542 -0.00001 0.00000 -0.00234 -0.00234 2.72309 D35 -1.00212 0.00004 0.00000 -0.00316 -0.00316 -1.00528 D36 3.05218 0.00004 0.00000 -0.00281 -0.00281 3.04937 D37 0.94412 0.00011 0.00000 -0.00199 -0.00199 0.94212 D38 -3.12529 0.00000 0.00000 -0.00330 -0.00330 -3.12859 D39 0.92901 0.00000 0.00000 -0.00295 -0.00295 0.92607 D40 -1.17905 0.00007 0.00000 -0.00213 -0.00213 -1.18118 D41 1.10904 0.00004 0.00000 -0.00366 -0.00366 1.10538 D42 -1.11984 0.00004 0.00000 -0.00331 -0.00331 -1.12315 D43 3.05528 0.00011 0.00000 -0.00250 -0.00250 3.05279 D44 2.71894 -0.00002 0.00000 0.00288 0.00288 2.72182 D45 -1.54835 -0.00002 0.00000 0.00319 0.00319 -1.54516 D46 0.55888 -0.00004 0.00000 0.00307 0.00307 0.56195 D47 0.96443 0.00000 0.00000 0.00051 0.00051 0.96494 D48 2.98033 0.00000 0.00000 0.00082 0.00082 2.98115 D49 -1.19563 -0.00002 0.00000 0.00070 0.00070 -1.19493 D50 -0.80344 -0.00001 0.00000 -0.00240 -0.00240 -0.80583 D51 1.21246 -0.00001 0.00000 -0.00209 -0.00209 1.21037 D52 -2.96349 -0.00003 0.00000 -0.00221 -0.00221 -2.96570 D53 -0.00256 0.00002 0.00000 0.00427 0.00427 0.00171 D54 1.76578 0.00003 0.00000 0.00788 0.00788 1.77366 D55 -1.86361 0.00004 0.00000 0.00152 0.00152 -1.86210 D56 -1.77774 0.00004 0.00000 0.00764 0.00765 -1.77009 D57 -0.00940 0.00004 0.00000 0.01126 0.01126 0.00186 D58 2.64439 0.00006 0.00000 0.00489 0.00489 2.64929 D59 1.85957 0.00001 0.00000 0.00491 0.00491 1.86449 D60 -2.65527 0.00002 0.00000 0.00853 0.00852 -2.64674 D61 -0.00148 0.00003 0.00000 0.00216 0.00216 0.00068 D62 1.95102 -0.00004 0.00000 -0.00189 -0.00189 1.94913 D63 -1.20017 -0.00002 0.00000 -0.00252 -0.00252 -1.20269 D64 -2.68425 -0.00006 0.00000 -0.00384 -0.00384 -2.68809 D65 0.44774 -0.00004 0.00000 -0.00447 -0.00447 0.44327 D66 -0.00471 -0.00001 0.00000 -0.00137 -0.00137 -0.00608 D67 3.12729 0.00000 0.00000 -0.00200 -0.00200 3.12529 D68 -1.94566 -0.00005 0.00000 -0.00452 -0.00451 -1.95017 D69 1.20600 -0.00001 0.00000 -0.00395 -0.00395 1.20205 D70 0.00721 -0.00004 0.00000 -0.00228 -0.00228 0.00493 D71 -3.12432 -0.00001 0.00000 -0.00172 -0.00172 -3.12604 D72 2.69429 -0.00001 0.00000 -0.00826 -0.00826 2.68603 D73 -0.43724 0.00002 0.00000 -0.00770 -0.00770 -0.44494 D74 0.00420 -0.00002 0.00000 -0.00332 -0.00332 0.00087 D75 2.16529 0.00000 0.00000 -0.00360 -0.00360 2.16169 D76 -2.08649 0.00000 0.00000 -0.00372 -0.00372 -2.09021 D77 -2.15708 -0.00002 0.00000 -0.00328 -0.00328 -2.16037 D78 0.00401 0.00000 0.00000 -0.00356 -0.00356 0.00045 D79 2.03542 0.00000 0.00000 -0.00368 -0.00368 2.03174 D80 2.09573 -0.00005 0.00000 -0.00387 -0.00387 2.09186 D81 -2.02636 -0.00003 0.00000 -0.00415 -0.00415 -2.03051 D82 0.00505 -0.00003 0.00000 -0.00427 -0.00427 0.00077 D83 0.00923 -0.00001 0.00000 -0.00006 -0.00006 0.00916 D84 -3.12477 -0.00003 0.00000 0.00043 0.00043 -3.12434 D85 -0.01015 0.00004 0.00000 0.00142 0.00142 -0.00873 D86 3.12348 0.00000 0.00000 0.00097 0.00097 3.12445 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.019474 0.001800 NO RMS Displacement 0.003123 0.001200 NO Predicted change in Energy=-3.350941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935442 0.698190 1.431096 2 6 0 -1.340760 1.357061 0.272668 3 6 0 -1.341856 -1.357298 0.272567 4 6 0 -0.936118 -0.698829 1.431122 5 1 0 -0.474909 1.253775 2.262139 6 1 0 -0.476311 -1.254792 2.262296 7 6 0 0.296240 0.703229 -0.979236 8 1 0 -0.089703 1.347046 -1.773659 9 6 0 0.296943 -0.705078 -0.977961 10 1 0 -0.086854 -1.350795 -1.771882 11 1 0 -1.187920 -2.444447 0.174423 12 1 0 -1.185474 2.444009 0.174363 13 6 0 -2.402406 -0.761091 -0.588650 14 1 0 -2.305825 -1.143526 -1.639482 15 1 0 -3.395223 -1.129322 -0.205458 16 6 0 -2.402273 0.761959 -0.588121 17 1 0 -2.306101 1.145158 -1.638712 18 1 0 -3.394703 1.130090 -0.203915 19 8 0 2.117880 0.001308 0.347118 20 6 0 1.450452 1.140110 -0.145653 21 8 0 1.919027 2.220617 0.174833 22 6 0 1.451116 -1.139176 -0.142733 23 8 0 1.920256 -2.218565 0.180620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392965 0.000000 3 C 2.394241 2.714359 0.000000 4 C 1.397019 2.394251 1.393001 0.000000 5 H 1.100635 2.172179 3.395246 2.171628 0.000000 6 H 2.171597 3.395242 2.172256 1.100622 2.508568 7 C 2.706800 2.162066 2.914814 3.048655 3.377023 8 H 3.377387 2.398478 3.615025 3.895208 4.055213 9 C 3.048194 2.915229 2.162145 2.706318 3.864079 10 H 3.895832 3.617312 2.398926 3.377210 4.817437 11 H 3.393985 3.805847 1.102371 2.165612 4.306250 12 H 2.165590 1.102376 3.805789 3.393973 2.506066 13 C 2.891515 2.521017 1.490613 2.496669 3.987722 14 H 3.833839 3.292507 2.151946 3.391528 4.931730 15 H 3.473994 3.260602 2.120566 2.985115 4.505154 16 C 2.496578 1.490608 2.521214 2.891514 3.475715 17 H 3.391490 2.151780 3.293181 3.834191 4.310649 18 H 2.984588 2.120691 3.260110 3.473173 3.823861 19 O 3.314126 3.715616 3.717679 3.315443 3.458112 20 C 2.893773 2.830711 3.769474 3.400535 3.085028 21 O 3.470443 3.373650 4.841940 4.272386 3.320024 22 C 3.398309 3.768067 2.832091 2.893063 3.901179 23 O 4.269210 4.840227 3.375146 3.468750 4.703901 6 7 8 9 10 6 H 0.000000 7 C 3.864998 0.000000 8 H 4.817464 1.092959 0.000000 9 C 3.376296 1.408308 2.234691 0.000000 10 H 4.054071 2.234741 2.697843 1.092960 0.000000 11 H 2.506168 3.666268 4.401877 2.560900 2.489282 12 H 4.306217 2.560582 2.489745 3.666355 4.404018 13 C 3.475842 3.095074 3.346204 2.727854 2.666378 14 H 4.310844 3.258401 3.336488 2.721075 2.232560 15 H 3.824343 4.193314 4.417931 3.795897 3.667158 16 C 3.987668 2.727341 2.663795 3.096763 3.350550 17 H 4.932114 2.720733 2.229661 3.261258 3.342540 18 H 4.504095 3.795576 3.665269 4.194669 4.422124 19 O 3.460567 2.360144 3.343969 2.360217 3.343531 20 C 3.904637 1.489272 2.250623 2.329815 3.348513 21 O 4.708887 2.503553 2.931680 3.538330 4.535222 22 C 3.084235 2.329792 3.348931 1.489349 2.250391 23 O 3.317494 3.538301 4.535717 2.503617 2.931516 11 12 13 14 15 11 H 0.000000 12 H 4.888456 0.000000 13 C 2.211548 3.512232 0.000000 14 H 2.496469 4.173203 1.122422 0.000000 15 H 2.597316 4.218524 1.126107 1.800949 0.000000 16 C 3.512430 2.211622 1.523050 2.178425 2.170098 17 H 4.174092 2.496008 2.178460 2.288684 2.900631 18 H 4.217860 2.598109 2.170079 2.901007 2.259412 19 O 4.115805 4.112029 4.678665 4.982609 5.654907 20 C 4.462343 2.958153 4.319182 4.642859 5.351118 21 O 5.604992 3.112528 5.305494 5.697243 6.293486 22 C 2.961221 4.459974 3.897617 4.044117 4.846755 23 O 3.116380 5.602249 4.626167 4.725278 5.439654 16 17 18 19 20 16 C 0.000000 17 H 1.122422 0.000000 18 H 1.126079 1.801090 0.000000 19 O 4.678146 4.982321 5.653881 0.000000 20 C 3.896443 4.042393 4.845516 1.408955 0.000000 21 O 4.624220 4.721998 5.437686 2.234851 1.220560 22 C 4.319871 4.644654 5.351194 1.408982 2.279288 23 O 5.306481 5.699710 6.293660 2.234862 3.407032 21 22 23 21 O 0.000000 22 C 3.407051 0.000000 23 O 4.439185 1.220546 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 -0.846735 0.696447 1.437065 2 6 0 -1.302669 1.356868 0.298505 3 6 0 -1.304549 -1.357488 0.295073 4 6 0 -0.847812 -0.700570 1.435381 5 1 0 -0.349761 1.250881 2.247631 6 1 0 -0.351876 -1.257684 2.244727 7 6 0 0.277209 0.704230 -1.025343 8 1 0 -0.143284 1.349134 -1.801129 9 6 0 0.277563 -0.704079 -1.025854 10 1 0 -0.141136 -1.348708 -1.802839 11 1 0 -1.155415 -2.444549 0.188867 12 1 0 -1.151568 2.443902 0.194786 13 6 0 -2.401957 -0.759953 -0.517684 14 1 0 -2.352027 -1.141090 -1.572233 15 1 0 -3.376973 -1.128434 -0.091442 16 6 0 -2.401362 0.763095 -0.515265 17 1 0 -2.351610 1.147591 -1.568601 18 1 0 -3.375735 1.130973 -0.087110 19 8 0 2.155491 0.000219 0.218323 20 6 0 1.467263 1.139794 -0.243047 21 8 0 1.949856 2.219788 0.057760 22 6 0 1.467399 -1.139493 -0.242998 23 8 0 1.950063 -2.219397 0.057960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578232 0.8578505 0.6508155 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 468.6067692379 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001102 0.000167 0.000406 Ang= -0.14 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) = -0.515044541103E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9989 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 0.000077169 0.000143625 0.000135912 2 6 -0.000093818 0.000075059 -0.000140136 3 6 -0.000058623 -0.000044207 -0.000133323 4 6 0.000063858 -0.000140576 0.000097487 5 1 0.000001192 0.000003880 0.000014703 6 1 0.000003629 -0.000015059 0.000013438 7 6 -0.000008861 0.000273258 0.000025918 8 1 0.000058740 -0.000008061 -0.000025811 9 6 -0.000014463 -0.000283379 0.000055053 10 1 -0.000014289 0.000010837 0.000002261 11 1 0.000007793 0.000005977 -0.000015572 12 1 -0.000005001 -0.000002445 -0.000009510 13 6 0.000020348 0.000023218 0.000009805 14 1 0.000005311 -0.000004802 0.000002768 15 1 -0.000004197 0.000012968 -0.000003355 16 6 0.000065313 -0.000056313 0.000018366 17 1 -0.000037195 -0.000000553 -0.000003376 18 1 -0.000004813 0.000000621 -0.000005911 19 8 -0.000006112 -0.000020643 0.000022393 20 6 -0.000034267 -0.000040099 -0.000013121 21 8 -0.000004405 0.000002162 0.000002277 22 6 -0.000013390 0.000076640 -0.000064546 23 8 -0.000003918 -0.000012110 0.000014279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283379 RMS 0.000068661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182078 RMS 0.000029992 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05961 0.00188 0.00381 0.00905 0.00933 Eigenvalues --- 0.01117 0.01318 0.01401 0.01893 0.02231 Eigenvalues --- 0.02246 0.02646 0.02842 0.03269 0.03594 Eigenvalues --- 0.03689 0.03718 0.04146 0.04206 0.04393 Eigenvalues --- 0.04537 0.04589 0.04928 0.05278 0.06159 Eigenvalues --- 0.06439 0.07318 0.07552 0.07983 0.08102 Eigenvalues --- 0.08758 0.09628 0.09878 0.10193 0.12283 Eigenvalues --- 0.13529 0.15657 0.16928 0.18056 0.28050 Eigenvalues --- 0.31643 0.32336 0.32441 0.33165 0.36757 Eigenvalues --- 0.37810 0.39538 0.39769 0.40285 0.40907 Eigenvalues --- 0.41662 0.41861 0.42493 0.43498 0.44439 Eigenvalues --- 0.45292 0.49103 0.49454 0.54850 0.61101 Eigenvalues --- 0.72985 1.19503 1.20728 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D60 1 0.56607 0.54820 0.14256 -0.13802 -0.13791 D34 D64 D3 D33 D72 1 0.13462 -0.12658 -0.12555 0.12319 0.12206 RFO step: Lambda0=5.583871173D-08 Lambda=-7.56410474D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079303 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 0.00016 0.00000 0.00019 0.00019 2.63251 R2 2.63998 0.00017 0.00000 0.00049 0.00049 2.64047 R3 2.07990 0.00001 0.00000 -0.00001 -0.00001 2.07989 R4 4.08571 0.00000 0.00000 0.00101 0.00101 4.08673 R5 2.08319 0.00000 0.00000 -0.00003 -0.00003 2.08316 R6 2.81684 0.00001 0.00000 -0.00020 -0.00020 2.81664 R7 2.63239 0.00012 0.00000 0.00017 0.00017 2.63256 R8 4.08586 -0.00005 0.00000 -0.00018 -0.00018 4.08569 R9 2.08318 0.00000 0.00000 0.00001 0.00001 2.08318 R10 2.81685 -0.00001 0.00000 -0.00013 -0.00013 2.81672 R11 2.07987 0.00002 0.00000 0.00001 0.00001 2.07988 R12 2.06539 -0.00001 0.00000 -0.00008 -0.00008 2.06531 R13 2.66132 0.00018 0.00000 0.00035 0.00035 2.66166 R14 2.81432 -0.00005 0.00000 -0.00008 -0.00008 2.81423 R15 2.06540 0.00000 0.00000 -0.00005 -0.00005 2.06535 R16 2.81446 -0.00006 0.00000 -0.00010 -0.00010 2.81437 R17 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R18 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R19 2.87815 0.00001 0.00000 -0.00020 -0.00020 2.87795 R20 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R21 2.12798 0.00000 0.00000 0.00008 0.00008 2.12806 R22 2.66254 0.00003 0.00000 0.00000 0.00000 2.66254 R23 2.66259 0.00001 0.00000 -0.00011 -0.00011 2.66248 R24 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R25 2.30650 0.00001 0.00000 0.00004 0.00004 2.30653 A1 2.06335 -0.00004 0.00000 -0.00011 -0.00011 2.06324 A2 2.10704 0.00002 0.00000 0.00013 0.00013 2.10717 A3 2.10015 0.00002 0.00000 0.00000 0.00000 2.10015 A4 1.68926 0.00001 0.00000 -0.00060 -0.00060 1.68866 A5 2.09388 -0.00002 0.00000 0.00007 0.00007 2.09395 A6 2.09280 0.00000 0.00000 0.00013 0.00013 2.09293 A7 1.71114 0.00000 0.00000 -0.00015 -0.00015 1.71100 A8 1.65498 -0.00002 0.00000 0.00027 0.00027 1.65524 A9 2.02914 0.00002 0.00000 -0.00001 -0.00001 2.02913 A10 1.68874 0.00001 0.00000 -0.00012 -0.00012 1.68863 A11 2.09387 -0.00002 0.00000 0.00004 0.00004 2.09391 A12 2.09288 0.00001 0.00000 0.00008 0.00008 2.09296 A13 1.71141 0.00000 0.00000 -0.00022 -0.00022 1.71119 A14 1.65535 -0.00001 0.00000 0.00013 0.00013 1.65549 A15 2.02903 0.00001 0.00000 -0.00004 -0.00004 2.02899 A16 2.06329 -0.00002 0.00000 -0.00007 -0.00007 2.06322 A17 2.10012 0.00002 0.00000 0.00005 0.00005 2.10017 A18 2.10714 0.00001 0.00000 0.00004 0.00004 2.10717 A19 1.54617 0.00002 0.00000 0.00061 0.00061 1.54678 A20 1.87786 -0.00001 0.00000 -0.00029 -0.00029 1.87757 A21 1.74568 0.00000 0.00000 -0.00035 -0.00035 1.74532 A22 2.20172 -0.00001 0.00000 0.00002 0.00002 2.20174 A23 2.10332 0.00002 0.00000 0.00002 0.00002 2.10335 A24 1.86759 -0.00001 0.00000 -0.00007 -0.00007 1.86753 A25 1.87738 0.00002 0.00000 0.00020 0.00020 1.87758 A26 1.54655 0.00000 0.00000 0.00017 0.00017 1.54672 A27 1.74680 0.00000 0.00000 -0.00079 -0.00079 1.74601 A28 2.20181 -0.00001 0.00000 -0.00009 -0.00009 2.20172 A29 1.86749 -0.00002 0.00000 -0.00011 -0.00011 1.86738 A30 2.10284 0.00003 0.00000 0.00039 0.00039 2.10323 A31 1.92134 -0.00001 0.00000 -0.00004 -0.00004 1.92130 A32 1.87537 0.00000 0.00000 0.00008 0.00008 1.87544 A33 1.98200 0.00003 0.00000 0.00003 0.00003 1.98203 A34 1.85774 0.00001 0.00000 -0.00003 -0.00003 1.85771 A35 1.91882 -0.00001 0.00000 0.00008 0.00008 1.91890 A36 1.90387 -0.00001 0.00000 -0.00013 -0.00013 1.90375 A37 1.98176 0.00003 0.00000 0.00020 0.00020 1.98196 A38 1.92112 0.00001 0.00000 0.00027 0.00027 1.92139 A39 1.87556 -0.00001 0.00000 -0.00013 -0.00013 1.87544 A40 1.91887 -0.00002 0.00000 0.00006 0.00006 1.91893 A41 1.90388 -0.00001 0.00000 -0.00012 -0.00012 1.90376 A42 1.85799 -0.00001 0.00000 -0.00033 -0.00033 1.85766 A43 1.88439 0.00002 0.00000 -0.00006 -0.00006 1.88433 A44 1.90264 0.00000 0.00000 0.00009 0.00009 1.90272 A45 2.35208 0.00000 0.00000 -0.00003 -0.00003 2.35204 A46 2.02843 0.00001 0.00000 -0.00005 -0.00005 2.02838 A47 1.90262 0.00001 0.00000 0.00015 0.00015 1.90277 A48 2.35209 -0.00001 0.00000 -0.00013 -0.00013 2.35196 A49 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 D1 -1.14936 0.00000 0.00000 -0.00034 -0.00034 -1.14969 D2 -2.95352 -0.00001 0.00000 0.00019 0.00019 -2.95333 D3 0.58836 -0.00002 0.00000 -0.00036 -0.00036 0.58800 D4 1.82258 0.00000 0.00000 -0.00020 -0.00020 1.82238 D5 0.01842 0.00000 0.00000 0.00032 0.00032 0.01874 D6 -2.72288 -0.00001 0.00000 -0.00023 -0.00023 -2.72311 D7 0.00021 0.00000 0.00000 -0.00005 -0.00005 0.00016 D8 2.97286 0.00001 0.00000 0.00010 0.00010 2.97297 D9 -2.97243 -0.00001 0.00000 -0.00020 -0.00020 -2.97262 D10 0.00023 0.00000 0.00000 -0.00004 -0.00004 0.00019 D11 -3.05254 0.00002 0.00000 0.00134 0.00134 -3.05120 D12 1.00226 0.00003 0.00000 0.00114 0.00114 1.00340 D13 -0.94495 0.00004 0.00000 0.00145 0.00145 -0.94350 D14 -0.92916 0.00001 0.00000 0.00124 0.00124 -0.92792 D15 3.12564 0.00002 0.00000 0.00104 0.00104 3.12668 D16 1.17843 0.00003 0.00000 0.00135 0.00135 1.17978 D17 1.12005 0.00003 0.00000 0.00125 0.00125 1.12130 D18 -1.10834 0.00003 0.00000 0.00106 0.00106 -1.10728 D19 -3.05555 0.00005 0.00000 0.00137 0.00137 -3.05419 D20 -0.56327 0.00000 0.00000 0.00051 0.00051 -0.56276 D21 -2.72286 0.00000 0.00000 0.00008 0.00008 -2.72278 D22 1.54383 0.00000 0.00000 0.00039 0.00039 1.54423 D23 1.19397 0.00000 0.00000 0.00000 0.00000 1.19397 D24 -0.96562 -0.00001 0.00000 -0.00044 -0.00044 -0.96606 D25 -2.98211 0.00000 0.00000 -0.00012 -0.00012 -2.98223 D26 2.96426 0.00000 0.00000 -0.00003 -0.00003 2.96423 D27 0.80467 -0.00001 0.00000 -0.00047 -0.00047 0.80421 D28 -1.21182 0.00000 0.00000 -0.00015 -0.00015 -1.21197 D29 1.14971 0.00001 0.00000 0.00030 0.00030 1.15001 D30 -1.82223 0.00000 0.00000 0.00014 0.00014 -1.82209 D31 2.95387 0.00001 0.00000 -0.00003 -0.00003 2.95384 D32 -0.01807 -0.00001 0.00000 -0.00019 -0.00019 -0.01826 D33 -0.58815 0.00002 0.00000 0.00019 0.00019 -0.58796 D34 2.72309 0.00001 0.00000 0.00004 0.00004 2.72312 D35 -1.00528 -0.00003 0.00000 0.00059 0.00059 -1.00469 D36 3.04937 -0.00001 0.00000 0.00058 0.00058 3.04996 D37 0.94212 -0.00004 0.00000 0.00021 0.00021 0.94234 D38 -3.12859 -0.00001 0.00000 0.00063 0.00063 -3.12796 D39 0.92607 0.00000 0.00000 0.00062 0.00062 0.92668 D40 -1.18118 -0.00003 0.00000 0.00025 0.00025 -1.18094 D41 1.10538 -0.00002 0.00000 0.00068 0.00068 1.10606 D42 -1.12315 -0.00001 0.00000 0.00067 0.00067 -1.12248 D43 3.05279 -0.00004 0.00000 0.00030 0.00030 3.05309 D44 2.72182 0.00001 0.00000 0.00021 0.00021 2.72203 D45 -1.54516 0.00000 0.00000 0.00020 0.00020 -1.54496 D46 0.56195 0.00000 0.00000 0.00011 0.00011 0.56206 D47 0.96494 0.00000 0.00000 0.00025 0.00025 0.96519 D48 2.98115 0.00000 0.00000 0.00024 0.00024 2.98139 D49 -1.19493 0.00000 0.00000 0.00015 0.00015 -1.19478 D50 -0.80583 0.00001 0.00000 0.00044 0.00044 -0.80539 D51 1.21037 0.00001 0.00000 0.00043 0.00043 1.21081 D52 -2.96570 0.00001 0.00000 0.00034 0.00034 -2.96536 D53 0.00171 0.00000 0.00000 -0.00098 -0.00098 0.00073 D54 1.77366 0.00000 0.00000 -0.00064 -0.00064 1.77302 D55 -1.86210 0.00000 0.00000 -0.00013 -0.00013 -1.86222 D56 -1.77009 -0.00002 0.00000 -0.00156 -0.00156 -1.77166 D57 0.00186 -0.00002 0.00000 -0.00122 -0.00122 0.00064 D58 2.64929 -0.00002 0.00000 -0.00071 -0.00071 2.64858 D59 1.86449 -0.00001 0.00000 -0.00153 -0.00153 1.86296 D60 -2.64674 -0.00001 0.00000 -0.00119 -0.00119 -2.64793 D61 0.00068 -0.00001 0.00000 -0.00067 -0.00067 0.00001 D62 1.94913 -0.00002 0.00000 -0.00004 -0.00004 1.94910 D63 -1.20269 -0.00001 0.00000 -0.00001 -0.00001 -1.20270 D64 -2.68809 0.00002 0.00000 0.00048 0.00048 -2.68762 D65 0.44327 0.00002 0.00000 0.00050 0.00050 0.44377 D66 -0.00608 0.00000 0.00000 0.00044 0.00044 -0.00563 D67 3.12529 0.00000 0.00000 0.00047 0.00047 3.12575 D68 -1.95017 0.00000 0.00000 0.00083 0.00083 -1.94935 D69 1.20205 -0.00001 0.00000 0.00029 0.00029 1.20234 D70 0.00493 0.00002 0.00000 0.00069 0.00069 0.00562 D71 -3.12604 0.00000 0.00000 0.00016 0.00016 -3.12588 D72 2.68603 0.00000 0.00000 0.00102 0.00102 2.68705 D73 -0.44494 -0.00001 0.00000 0.00049 0.00049 -0.44445 D74 0.00087 0.00000 0.00000 -0.00040 -0.00040 0.00047 D75 2.16169 0.00002 0.00000 0.00014 0.00014 2.16183 D76 -2.09021 -0.00001 0.00000 -0.00028 -0.00028 -2.09049 D77 -2.16037 0.00000 0.00000 -0.00044 -0.00044 -2.16080 D78 0.00045 0.00002 0.00000 0.00011 0.00011 0.00056 D79 2.03174 -0.00001 0.00000 -0.00032 -0.00032 2.03142 D80 2.09186 0.00000 0.00000 -0.00038 -0.00038 2.09148 D81 -2.03051 0.00002 0.00000 0.00017 0.00017 -2.03034 D82 0.00077 0.00000 0.00000 -0.00026 -0.00026 0.00052 D83 0.00916 0.00001 0.00000 -0.00001 -0.00001 0.00915 D84 -3.12434 0.00001 0.00000 -0.00003 -0.00003 -3.12436 D85 -0.00873 -0.00001 0.00000 -0.00041 -0.00041 -0.00915 D86 3.12445 0.00000 0.00000 0.00001 0.00001 3.12445 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004211 0.001800 NO RMS Displacement 0.000793 0.001200 YES Predicted change in Energy=-3.502861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935029 0.698811 1.430705 2 6 0 -1.341187 1.357336 0.272251 3 6 0 -1.341429 -1.357155 0.272501 4 6 0 -0.935242 -0.698467 1.430882 5 1 0 -0.474396 1.254636 2.261526 6 1 0 -0.474941 -1.254240 2.261918 7 6 0 0.296725 0.703596 -0.979434 8 1 0 -0.088076 1.347769 -1.774063 9 6 0 0.296855 -0.704895 -0.978520 10 1 0 -0.087336 -1.350157 -1.772589 11 1 0 -1.187203 -2.444258 0.174270 12 1 0 -1.186223 2.444271 0.173496 13 6 0 -2.402396 -0.761315 -0.588334 14 1 0 -2.306275 -1.144094 -1.639090 15 1 0 -3.395046 -1.129463 -0.204600 16 6 0 -2.402489 0.761630 -0.588195 17 1 0 -2.307005 1.144643 -1.638922 18 1 0 -3.394988 1.129598 -0.203882 19 8 0 2.117051 0.000495 0.348168 20 6 0 1.450234 1.139686 -0.144540 21 8 0 1.918704 2.219913 0.177062 22 6 0 1.450540 -1.139508 -0.142977 23 8 0 1.919190 -2.219200 0.180149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393066 0.000000 3 C 2.394492 2.714491 0.000000 4 C 1.397277 2.394481 1.393092 0.000000 5 H 1.100631 2.172346 3.395500 2.171856 0.000000 6 H 2.171866 3.395509 2.172365 1.100627 2.508876 7 C 2.706661 2.162602 2.915062 3.048467 3.376699 8 H 3.377724 2.399538 3.616067 3.895696 4.055108 9 C 3.048327 2.915545 2.162053 2.706164 3.864258 10 H 3.895888 3.617185 2.398998 3.377258 4.817556 11 H 3.394275 3.805973 1.102374 2.165721 4.306571 12 H 2.165711 1.102359 3.805882 3.394232 2.506352 13 C 2.891651 2.521002 1.490542 2.496743 3.987849 14 H 3.834091 3.292684 2.151861 3.391614 4.931987 15 H 3.473973 3.260351 2.120569 2.985163 4.505097 16 C 2.496666 1.490502 2.521091 2.891604 3.475846 17 H 3.391709 2.151889 3.293155 3.834382 4.310922 18 H 2.984769 2.120534 3.260060 3.473417 3.824098 19 O 3.312812 3.715668 3.716184 3.313202 3.456791 20 C 2.892274 2.830745 3.768490 3.398714 3.083272 21 O 3.468309 3.373424 4.840764 4.270130 3.317179 22 C 3.398063 3.768339 2.831092 2.891972 3.901146 23 O 4.269103 4.840469 3.373912 3.467671 4.704138 6 7 8 9 10 6 H 0.000000 7 C 3.864576 0.000000 8 H 4.817599 1.092917 0.000000 9 C 3.376075 1.408492 2.234836 0.000000 10 H 4.054217 2.234838 2.697927 1.092936 0.000000 11 H 2.506339 3.666342 4.402676 2.560613 2.489382 12 H 4.306554 2.560924 2.490227 3.666593 4.403689 13 C 3.475916 3.095833 3.348174 2.727890 2.666214 14 H 4.310891 3.259558 3.338863 2.721311 2.232482 15 H 3.824433 4.194002 4.419949 3.795964 3.667185 16 C 3.987771 2.728039 2.665774 3.096693 3.349980 17 H 4.932306 2.721922 2.232302 3.261443 3.341979 18 H 4.504390 3.796275 3.667252 4.194655 4.421605 19 O 3.457632 2.360182 3.343889 2.360252 3.343829 20 C 3.902334 1.489229 2.250565 2.329868 3.348728 21 O 4.705943 2.503500 2.931671 3.538399 4.535497 22 C 3.082881 2.329803 3.348780 1.489299 2.250571 23 O 3.316138 3.538327 4.535563 2.503519 2.931649 11 12 13 14 15 11 H 0.000000 12 H 4.888530 0.000000 13 C 2.211460 3.512156 0.000000 14 H 2.496202 4.173289 1.122430 0.000000 15 H 2.597461 4.218226 1.126117 1.800944 0.000000 16 C 3.512264 2.211505 1.522945 2.178399 2.169919 17 H 4.173947 2.496005 2.178419 2.288737 2.900460 18 H 4.217792 2.597965 2.169930 2.900826 2.259061 19 O 4.114019 4.112684 4.677904 4.982478 5.653810 20 C 4.461207 2.958715 4.318971 4.643349 5.350643 21 O 5.603674 3.113025 5.305229 5.697842 6.292847 22 C 2.959849 4.460510 3.896984 4.043765 4.845988 23 O 3.114541 5.602820 4.625159 4.724409 5.438443 16 17 18 19 20 16 C 0.000000 17 H 1.122427 0.000000 18 H 1.126122 1.800909 0.000000 19 O 4.677856 4.982958 5.653512 0.000000 20 C 3.896566 4.043519 4.845596 1.408957 0.000000 21 O 4.624383 4.723412 5.437760 2.234823 1.220567 22 C 4.319534 4.644819 5.350859 1.408924 2.279194 23 O 5.305903 5.699578 6.293045 2.234821 3.406971 21 22 23 21 O 0.000000 22 C 3.406951 0.000000 23 O 4.439114 1.220564 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 -0.845927 0.697838 1.436342 2 6 0 -1.303294 1.357066 0.297541 3 6 0 -1.303497 -1.357424 0.296115 4 6 0 -0.846117 -0.699439 1.435661 5 1 0 -0.348746 1.253166 2.246164 6 1 0 -0.349247 -1.255710 2.245020 7 6 0 0.277240 0.704166 -1.026272 8 1 0 -0.142585 1.348817 -1.802570 9 6 0 0.277424 -0.704326 -1.026240 10 1 0 -0.141752 -1.349109 -1.802807 11 1 0 -1.153789 -2.444460 0.190435 12 1 0 -1.152895 2.444069 0.192656 13 6 0 -2.401765 -0.761090 -0.516232 14 1 0 -2.352544 -1.143213 -1.570465 15 1 0 -3.376331 -1.129514 -0.088888 16 6 0 -2.401867 0.761855 -0.515143 17 1 0 -2.353289 1.145523 -1.568842 18 1 0 -3.376265 1.129546 -0.086769 19 8 0 2.154906 0.000311 0.218484 20 6 0 1.466791 1.139781 -0.243322 21 8 0 1.949111 2.219826 0.057763 22 6 0 1.467189 -1.139413 -0.243190 23 8 0 1.949780 -2.219287 0.058067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578259 0.8581016 0.6509546 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 468.6226190874 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 -0.000108 -0.000095 Ang= 0.03 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) = -0.515047680733E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9989 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 0.000004916 -0.000053439 -0.000003190 2 6 0.000027368 -0.000005804 -0.000000070 3 6 -0.000000043 0.000004019 0.000017835 4 6 -0.000008701 0.000055517 -0.000006295 5 1 0.000000967 -0.000003538 -0.000002490 6 1 0.000003580 0.000002659 -0.000002336 7 6 -0.000018482 0.000026842 0.000035759 8 1 0.000000114 0.000000491 -0.000001777 9 6 0.000016580 -0.000011577 0.000020791 10 1 0.000002150 0.000003332 -0.000003348 11 1 0.000006865 0.000004536 0.000000803 12 1 -0.000001266 0.000003042 0.000002100 13 6 0.000000280 -0.000014936 -0.000008266 14 1 0.000003559 -0.000000867 -0.000000051 15 1 -0.000001057 -0.000002167 -0.000001403 16 6 -0.000008903 0.000004846 -0.000011956 17 1 0.000008505 -0.000001027 -0.000000123 18 1 -0.000001331 0.000002238 0.000000527 19 8 0.000004085 0.000000847 0.000006290 20 6 -0.000012171 0.000001870 -0.000026483 21 8 -0.000000167 0.000006206 0.000003126 22 6 -0.000033432 -0.000015414 -0.000020011 23 8 0.000006582 -0.000007677 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055517 RMS 0.000014245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046127 RMS 0.000006480 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05901 -0.00004 0.00265 0.00905 0.00973 Eigenvalues --- 0.01118 0.01318 0.01398 0.01891 0.02226 Eigenvalues --- 0.02382 0.02652 0.02820 0.03292 0.03588 Eigenvalues --- 0.03690 0.03753 0.04146 0.04201 0.04395 Eigenvalues --- 0.04540 0.04590 0.04925 0.05289 0.06188 Eigenvalues --- 0.06451 0.07317 0.07559 0.08023 0.08105 Eigenvalues --- 0.08755 0.09629 0.09878 0.10199 0.12287 Eigenvalues --- 0.13528 0.15659 0.16934 0.18057 0.28076 Eigenvalues --- 0.31652 0.32336 0.32442 0.33164 0.36801 Eigenvalues --- 0.37808 0.39536 0.39768 0.40294 0.40907 Eigenvalues --- 0.41656 0.41861 0.42493 0.43498 0.44458 Eigenvalues --- 0.45312 0.49103 0.49452 0.54793 0.61132 Eigenvalues --- 0.73001 1.19503 1.20727 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D34 1 0.55938 0.55487 0.14822 -0.13548 0.13418 D60 D64 D33 D3 D46 1 -0.12972 -0.12845 0.12439 -0.12404 -0.11896 RFO step: Lambda0=8.726537316D-09 Lambda=-4.66277712D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.15970649 RMS(Int)= 0.03174463 Iteration 2 RMS(Cart)= 0.04435615 RMS(Int)= 0.00447086 Iteration 3 RMS(Cart)= 0.00107736 RMS(Int)= 0.00440180 Iteration 4 RMS(Cart)= 0.00000272 RMS(Int)= 0.00440180 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00440180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00000 0.00000 -0.01130 -0.01084 2.62167 R2 2.64047 -0.00005 0.00000 -0.02640 -0.02554 2.61493 R3 2.07989 0.00000 0.00000 0.00010 0.00010 2.07999 R4 4.08673 -0.00003 0.00000 -0.08614 -0.08643 4.00030 R5 2.08316 0.00000 0.00000 0.00044 0.00044 2.08360 R6 2.81664 0.00001 0.00000 0.00702 0.00699 2.82363 R7 2.63256 0.00000 0.00000 -0.01522 -0.01484 2.61772 R8 4.08569 -0.00001 0.00000 0.12369 0.12193 4.20761 R9 2.08318 0.00000 0.00000 -0.00245 -0.00245 2.08074 R10 2.81672 0.00000 0.00000 0.00374 0.00548 2.82219 R11 2.07988 0.00000 0.00000 0.00088 0.00088 2.08076 R12 2.06531 0.00000 0.00000 0.00732 0.00732 2.07263 R13 2.66166 0.00001 0.00000 -0.00670 -0.01130 2.65036 R14 2.81423 -0.00002 0.00000 0.00307 0.00208 2.81631 R15 2.06535 0.00000 0.00000 -0.00459 -0.00459 2.06076 R16 2.81437 -0.00002 0.00000 -0.02627 -0.02638 2.78799 R17 2.12108 0.00000 0.00000 -0.00119 -0.00119 2.11990 R18 2.12805 0.00000 0.00000 0.00090 0.00090 2.12895 R19 2.87795 0.00001 0.00000 0.01295 0.01521 2.89316 R20 2.12108 0.00000 0.00000 0.00021 0.00021 2.12129 R21 2.12806 0.00000 0.00000 -0.00138 -0.00138 2.12668 R22 2.66254 0.00001 0.00000 0.00325 0.00450 2.66704 R23 2.66248 0.00001 0.00000 0.01576 0.01754 2.68002 R24 2.30654 0.00001 0.00000 -0.00031 -0.00031 2.30622 R25 2.30653 0.00001 0.00000 0.00148 0.00148 2.30801 A1 2.06324 0.00000 0.00000 0.00226 -0.00009 2.06315 A2 2.10717 0.00000 0.00000 -0.00119 -0.00001 2.10717 A3 2.10015 0.00000 0.00000 -0.00337 -0.00288 2.09727 A4 1.68866 0.00000 0.00000 -0.02297 -0.02478 1.66389 A5 2.09395 0.00000 0.00000 0.00527 0.00443 2.09838 A6 2.09293 0.00000 0.00000 0.02537 0.02471 2.11764 A7 1.71100 0.00000 0.00000 -0.01402 -0.00718 1.70382 A8 1.65524 0.00000 0.00000 0.00311 -0.00381 1.65143 A9 2.02913 0.00000 0.00000 -0.01726 -0.01568 2.01345 A10 1.68863 0.00000 0.00000 0.04609 0.04125 1.72988 A11 2.09391 0.00000 0.00000 0.00060 -0.00028 2.09363 A12 2.09296 0.00000 0.00000 -0.00369 -0.00352 2.08945 A13 1.71119 0.00000 0.00000 -0.03556 -0.02739 1.68380 A14 1.65549 0.00000 0.00000 -0.08269 -0.08701 1.56848 A15 2.02899 0.00000 0.00000 0.03006 0.02868 2.05768 A16 2.06322 0.00001 0.00000 0.01436 0.01266 2.07589 A17 2.10017 -0.00001 0.00000 -0.00776 -0.00754 2.09263 A18 2.10717 0.00000 0.00000 -0.00372 -0.00288 2.10429 A19 1.54678 0.00000 0.00000 0.01334 0.02369 1.57047 A20 1.87757 0.00000 0.00000 0.00845 -0.01068 1.86689 A21 1.74532 0.00000 0.00000 0.10527 0.11221 1.85754 A22 2.20174 0.00000 0.00000 -0.01909 -0.02088 2.18087 A23 2.10335 0.00000 0.00000 -0.03942 -0.04531 2.05804 A24 1.86753 0.00000 0.00000 -0.00257 -0.00187 1.86566 A25 1.87758 -0.00001 0.00000 -0.00956 -0.02884 1.84874 A26 1.54672 0.00000 0.00000 -0.02186 -0.01544 1.53128 A27 1.74601 0.00000 0.00000 -0.08288 -0.07070 1.67531 A28 2.20172 0.00000 0.00000 0.00514 0.00342 2.20514 A29 1.86738 0.00001 0.00000 0.01441 0.01302 1.88041 A30 2.10323 -0.00001 0.00000 0.03607 0.03291 2.13614 A31 1.92130 0.00000 0.00000 0.00782 0.01041 1.93171 A32 1.87544 0.00000 0.00000 0.00038 0.00123 1.87667 A33 1.98203 -0.00001 0.00000 -0.00995 -0.01553 1.96650 A34 1.85771 0.00000 0.00000 -0.00310 -0.00396 1.85375 A35 1.91890 0.00001 0.00000 0.00374 0.00275 1.92165 A36 1.90375 0.00000 0.00000 0.00134 0.00571 1.90946 A37 1.98196 0.00000 0.00000 0.00316 -0.00211 1.97985 A38 1.92139 0.00000 0.00000 -0.02231 -0.02123 1.90016 A39 1.87544 0.00000 0.00000 0.00355 0.00576 1.88119 A40 1.91893 0.00001 0.00000 0.00448 0.00381 1.92274 A41 1.90376 0.00000 0.00000 -0.00207 0.00160 1.90536 A42 1.85766 0.00000 0.00000 0.01418 0.01338 1.87104 A43 1.88433 0.00000 0.00000 0.00193 0.00147 1.88580 A44 1.90272 0.00000 0.00000 -0.00631 -0.00899 1.89373 A45 2.35204 0.00000 0.00000 0.00180 0.00313 2.35517 A46 2.02838 0.00000 0.00000 0.00457 0.00590 2.03428 A47 1.90277 -0.00001 0.00000 -0.00753 -0.00951 1.89326 A48 2.35196 0.00000 0.00000 0.01257 0.01350 2.36545 A49 2.02842 0.00000 0.00000 -0.00509 -0.00404 2.02438 D1 -1.14969 0.00000 0.00000 -0.02519 -0.01519 -1.16488 D2 -2.95333 0.00000 0.00000 0.00429 0.00754 -2.94579 D3 0.58800 0.00000 0.00000 -0.02990 -0.02996 0.55805 D4 1.82238 0.00000 0.00000 -0.04086 -0.03426 1.78812 D5 0.01874 0.00000 0.00000 -0.01139 -0.01153 0.00721 D6 -2.72311 0.00000 0.00000 -0.04557 -0.04903 -2.77214 D7 0.00016 0.00000 0.00000 -0.05680 -0.05681 -0.05666 D8 2.97297 0.00000 0.00000 -0.03801 -0.04140 2.93156 D9 -2.97262 0.00000 0.00000 -0.04141 -0.03814 -3.01076 D10 0.00019 0.00000 0.00000 -0.02262 -0.02273 -0.02254 D11 -3.05120 0.00000 0.00000 0.25316 0.25184 -2.79936 D12 1.00340 -0.00001 0.00000 0.26670 0.26751 1.27091 D13 -0.94350 -0.00001 0.00000 0.22367 0.22476 -0.71875 D14 -0.92792 0.00000 0.00000 0.24996 0.24929 -0.67863 D15 3.12668 0.00000 0.00000 0.26350 0.26497 -2.89154 D16 1.17978 0.00000 0.00000 0.22047 0.22221 1.40199 D17 1.12130 0.00000 0.00000 0.23056 0.23135 1.35265 D18 -1.10728 -0.00001 0.00000 0.24410 0.24702 -0.86026 D19 -3.05419 -0.00001 0.00000 0.20107 0.20427 -2.84992 D20 -0.56276 0.00001 0.00000 0.15070 0.14976 -0.41300 D21 -2.72278 0.00000 0.00000 0.15966 0.16231 -2.56047 D22 1.54423 0.00000 0.00000 0.15253 0.15445 1.69868 D23 1.19397 0.00001 0.00000 0.13062 0.12288 1.31684 D24 -0.96606 0.00001 0.00000 0.13958 0.13543 -0.83063 D25 -2.98223 0.00000 0.00000 0.13246 0.12757 -2.85467 D26 2.96423 0.00000 0.00000 0.11318 0.11005 3.07429 D27 0.80421 0.00000 0.00000 0.12214 0.12261 0.92681 D28 -1.21197 0.00000 0.00000 0.11502 0.11474 -1.09722 D29 1.15001 0.00000 0.00000 -0.04451 -0.05392 1.09609 D30 -1.82209 0.00000 0.00000 -0.06298 -0.06898 -1.89108 D31 2.95384 0.00000 0.00000 -0.05781 -0.06076 2.89309 D32 -0.01826 0.00000 0.00000 -0.07628 -0.07581 -0.09408 D33 -0.58796 0.00000 0.00000 0.02556 0.02426 -0.56369 D34 2.72312 0.00000 0.00000 0.00708 0.00921 2.73233 D35 -1.00469 0.00001 0.00000 0.29501 0.29310 -0.71159 D36 3.04996 0.00000 0.00000 0.29989 0.30045 -2.93278 D37 0.94234 0.00001 0.00000 0.27375 0.27286 1.21520 D38 -3.12796 0.00000 0.00000 0.29142 0.29030 -2.83766 D39 0.92668 0.00000 0.00000 0.29630 0.29765 1.22433 D40 -1.18094 0.00001 0.00000 0.27016 0.27006 -0.91088 D41 1.10606 0.00001 0.00000 0.28345 0.27869 1.38474 D42 -1.12248 0.00001 0.00000 0.28833 0.28603 -0.83645 D43 3.05309 0.00002 0.00000 0.26220 0.25844 -2.97166 D44 2.72203 0.00000 0.00000 0.09441 0.09176 2.81379 D45 -1.54496 0.00000 0.00000 0.09503 0.09323 -1.45173 D46 0.56206 -0.00001 0.00000 0.09076 0.09159 0.65365 D47 0.96519 0.00000 0.00000 0.09094 0.09572 1.06091 D48 2.98139 0.00000 0.00000 0.09156 0.09719 3.07858 D49 -1.19478 -0.00001 0.00000 0.08729 0.09555 -1.09922 D50 -0.80539 0.00000 0.00000 0.16857 0.16881 -0.63658 D51 1.21081 0.00000 0.00000 0.16919 0.17027 1.38108 D52 -2.96536 0.00000 0.00000 0.16492 0.16864 -2.79672 D53 0.00073 0.00000 0.00000 -0.31492 -0.31020 -0.30947 D54 1.77302 0.00000 0.00000 -0.34921 -0.35209 1.42093 D55 -1.86222 0.00000 0.00000 -0.22358 -0.22469 -2.08692 D56 -1.77166 0.00000 0.00000 -0.33043 -0.32308 -2.09474 D57 0.00064 0.00000 0.00000 -0.36472 -0.36497 -0.36433 D58 2.64858 0.00000 0.00000 -0.23908 -0.23757 2.41100 D59 1.86296 0.00000 0.00000 -0.19378 -0.18828 1.67468 D60 -2.64793 0.00000 0.00000 -0.22807 -0.23017 -2.87810 D61 0.00001 0.00000 0.00000 -0.10244 -0.10277 -0.10276 D62 1.94910 0.00000 0.00000 0.13356 0.12049 2.06958 D63 -1.20270 0.00000 0.00000 0.14083 0.13077 -1.07194 D64 -2.68762 0.00000 0.00000 0.20422 0.20129 -2.48632 D65 0.44377 0.00000 0.00000 0.21149 0.21157 0.65535 D66 -0.00563 0.00000 0.00000 0.08293 0.08472 0.07909 D67 3.12575 0.00000 0.00000 0.09020 0.09500 -3.06243 D68 -1.94935 0.00000 0.00000 0.12944 0.14238 -1.80697 D69 1.20234 0.00000 0.00000 0.13719 0.14801 1.35035 D70 0.00562 0.00000 0.00000 0.09029 0.08733 0.09295 D71 -3.12588 0.00000 0.00000 0.09803 0.09296 -3.03292 D72 2.68705 0.00000 0.00000 0.19735 0.19887 2.88591 D73 -0.44445 0.00000 0.00000 0.20509 0.20450 -0.23995 D74 0.00047 0.00000 0.00000 -0.16957 -0.16808 -0.16761 D75 2.16183 0.00000 0.00000 -0.19310 -0.19445 1.96739 D76 -2.09049 0.00000 0.00000 -0.17468 -0.17513 -2.26563 D77 -2.16080 0.00000 0.00000 -0.17545 -0.17250 -2.33330 D78 0.00056 0.00000 0.00000 -0.19898 -0.19887 -0.19831 D79 2.03142 0.00000 0.00000 -0.18056 -0.17956 1.85186 D80 2.09148 0.00000 0.00000 -0.17460 -0.17260 1.91888 D81 -2.03034 0.00000 0.00000 -0.19813 -0.19897 -2.22931 D82 0.00052 0.00000 0.00000 -0.17971 -0.17965 -0.17914 D83 0.00915 0.00000 0.00000 -0.02603 -0.03022 -0.02106 D84 -3.12436 0.00000 0.00000 -0.03179 -0.03835 3.12047 D85 -0.00915 0.00000 0.00000 -0.03801 -0.03314 -0.04229 D86 3.12445 0.00000 0.00000 -0.04402 -0.03741 3.08705 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 1.020743 0.001800 NO RMS Displacement 0.192655 0.001200 NO Predicted change in Energy=-1.349356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012465 0.813504 1.418528 2 6 0 -1.414407 1.375256 0.215383 3 6 0 -1.280483 -1.325952 0.398900 4 6 0 -0.912437 -0.564465 1.495970 5 1 0 -0.612037 1.443435 2.227448 6 1 0 -0.412112 -1.030821 2.358867 7 6 0 0.315435 0.797358 -0.859234 8 1 0 0.099185 1.560309 -1.616921 9 6 0 0.226068 -0.587143 -1.064689 10 1 0 -0.348427 -1.089126 -1.843902 11 1 0 -0.994641 -2.387962 0.345927 12 1 0 -1.329784 2.462807 0.054819 13 6 0 -2.377710 -0.852161 -0.496633 14 1 0 -2.330048 -1.370940 -1.490130 15 1 0 -3.354881 -1.159631 -0.027797 16 6 0 -2.363914 0.665926 -0.694518 17 1 0 -2.102935 0.915259 -1.757447 18 1 0 -3.394934 1.073239 -0.500612 19 8 0 2.111136 -0.210832 0.284000 20 6 0 1.473141 1.026306 0.050921 21 8 0 1.955552 2.001628 0.603554 22 6 0 1.392591 -1.214273 -0.414643 23 8 0 1.858142 -2.342086 -0.360005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387328 0.000000 3 C 2.385110 2.710745 0.000000 4 C 1.383764 2.377897 1.385238 0.000000 5 H 1.100684 2.167222 3.385249 2.157999 0.000000 6 H 2.155504 3.374659 2.163941 1.101092 2.485796 7 C 2.636622 2.116866 2.939099 2.984832 3.287130 8 H 3.317745 2.383809 3.781207 3.902324 3.911351 9 C 3.108398 2.860201 2.226573 2.802442 3.957756 10 H 3.834631 3.383806 2.440282 3.427553 4.802004 11 H 3.376415 3.788806 1.101080 2.157429 4.285570 12 H 2.163468 1.102593 3.804671 3.378679 2.504914 13 C 2.882044 2.529092 1.493441 2.490032 3.975925 14 H 3.868865 3.359876 2.161491 3.402472 4.969170 15 H 3.387039 3.201597 2.124349 2.939663 4.402871 16 C 2.512600 1.494199 2.517333 2.901532 3.494492 17 H 3.359508 2.139562 3.217031 3.767173 4.287322 18 H 3.070297 2.127522 3.322070 3.582067 3.914572 19 O 3.477542 3.866501 3.572083 3.276572 3.732192 20 C 2.844973 2.913202 3.638221 3.210873 3.042899 21 O 3.299234 3.449586 4.646138 3.950519 3.088871 22 C 3.640973 3.870636 2.796363 3.063633 4.250010 23 O 4.621830 4.985908 3.385178 3.778980 5.208345 6 7 8 9 10 6 H 0.000000 7 C 3.771968 0.000000 8 H 4.773077 1.096789 0.000000 9 C 3.510678 1.402512 2.220947 0.000000 10 H 4.203656 2.229149 2.696550 1.090507 0.000000 11 H 2.496617 3.648969 4.542914 2.592859 2.626770 12 H 4.284413 2.513157 2.377219 3.602245 4.145411 13 C 3.471221 3.178903 3.634565 2.678167 2.447299 14 H 4.313807 3.478236 3.809130 2.707225 2.032583 15 H 3.791127 4.241735 4.674822 3.771748 3.513114 16 C 4.001455 2.687623 2.778058 2.900899 2.909205 17 H 4.856969 2.582479 2.298950 2.856812 2.665207 18 H 4.636908 3.737855 3.700304 4.023271 3.970070 19 O 3.368120 2.355414 3.286090 2.348203 3.368802 20 C 3.621128 1.490330 2.225895 2.324434 3.373947 21 O 4.228795 2.505993 2.927690 3.532122 4.566303 22 C 3.314056 2.324776 3.288871 1.475339 2.256011 23 O 3.777000 3.533452 4.461216 2.498014 2.939525 11 12 13 14 15 11 H 0.000000 12 H 4.871040 0.000000 13 C 2.231921 3.520123 0.000000 14 H 2.487720 4.252648 1.121802 0.000000 15 H 2.686857 4.150892 1.126592 1.798153 0.000000 16 C 3.504806 2.204475 1.530993 2.187000 2.181557 17 H 4.069861 2.505389 2.188362 2.312952 2.977285 18 H 4.296272 2.550343 2.177597 2.843790 2.282732 19 O 3.793361 4.363576 4.601134 4.921129 5.556508 20 C 4.223056 3.149594 4.319434 4.752460 5.300407 21 O 5.295141 3.362622 5.303931 5.841583 6.212315 22 C 2.766747 4.599199 3.788537 3.878048 4.763520 23 O 2.939186 5.781172 4.492325 4.445362 5.355761 16 17 18 19 20 16 C 0.000000 17 H 1.122539 0.000000 18 H 1.125392 1.809380 0.000000 19 O 4.663933 4.816013 5.708000 0.000000 20 C 3.925372 4.008846 4.899444 1.411337 0.000000 21 O 4.703921 4.819319 5.541551 2.240825 1.220401 22 C 4.210083 4.307751 5.306646 1.418205 2.289853 23 O 5.194785 5.315381 6.267298 2.240757 3.415135 21 22 23 21 O 0.000000 22 C 3.419893 0.000000 23 O 4.450369 1.221346 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 -1.010510 1.053895 1.220577 2 6 0 -1.473385 1.325191 -0.058807 3 6 0 -1.146109 -1.263890 0.674465 4 6 0 -0.812234 -0.268185 1.577782 5 1 0 -0.640444 1.863266 1.868246 6 1 0 -0.264301 -0.510905 2.501503 7 6 0 0.272536 0.649759 -1.047075 8 1 0 -0.011010 1.222321 -1.938546 9 6 0 0.277108 -0.749973 -0.958928 10 1 0 -0.275023 -1.439612 -1.598267 11 1 0 -0.787201 -2.292729 0.832738 12 1 0 -1.468593 2.358543 -0.443347 13 6 0 -2.290489 -1.059534 -0.263084 14 1 0 -2.224928 -1.769765 -1.128944 15 1 0 -3.234663 -1.325419 0.291037 16 6 0 -2.387361 0.381582 -0.770763 17 1 0 -2.164454 0.420334 -1.870266 18 1 0 -3.440719 0.752432 -0.631430 19 8 0 2.155797 0.020949 0.220167 20 6 0 1.428002 1.138169 -0.242441 21 8 0 1.850726 2.236516 0.080543 22 6 0 1.496825 -1.150626 -0.232022 23 8 0 2.041607 -2.209565 0.039172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2484637 0.8613608 0.6548626 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 468.9711260232 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997217 0.070299 0.005070 -0.024318 Ang= 8.55 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) = -0.466853199174E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9990 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 0.000539603 0.014275424 0.003342537 2 6 -0.002380912 0.004635524 -0.007602146 3 6 -0.001840180 -0.001509759 -0.007734224 4 6 0.001187427 -0.017856632 0.006182232 5 1 -0.000084334 0.001127413 0.000518169 6 1 0.000547671 -0.000762539 0.000375292 7 6 0.002610332 0.006577278 -0.009117326 8 1 -0.004468975 0.000620621 0.001791884 9 6 -0.002127575 -0.002819056 -0.000203268 10 1 0.004260740 -0.000670716 -0.003067009 11 1 -0.002610483 -0.000920231 -0.000432100 12 1 -0.001101574 0.000831397 0.001373045 13 6 -0.000674157 0.003565590 0.003239082 14 1 -0.000814650 0.000158457 0.000250081 15 1 0.000452513 0.000853314 0.000067819 16 6 -0.000259884 -0.003799225 0.003691495 17 1 -0.001735931 -0.000801975 -0.000517343 18 1 0.000397947 -0.000764192 -0.000476061 19 8 -0.000907016 0.000323727 -0.001291134 20 6 0.004960798 -0.004907604 0.002956885 21 8 0.000384884 -0.001315133 -0.001109929 22 6 0.004776527 0.001092933 0.007288147 23 8 -0.001112772 0.002065385 0.000473871 ------------------------------------------------------------------- Cartesian Forces: Max 0.017856632 RMS 0.004064768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015355542 RMS 0.001971772 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05881 0.00070 0.00430 0.00906 0.00971 Eigenvalues --- 0.01120 0.01321 0.01396 0.01892 0.02234 Eigenvalues --- 0.02406 0.02649 0.02820 0.03288 0.03587 Eigenvalues --- 0.03692 0.03742 0.04134 0.04187 0.04384 Eigenvalues --- 0.04507 0.04561 0.04896 0.05273 0.06175 Eigenvalues --- 0.06391 0.07296 0.07554 0.08045 0.08103 Eigenvalues --- 0.08728 0.09599 0.09890 0.10198 0.12243 Eigenvalues --- 0.13490 0.15581 0.16917 0.17939 0.28035 Eigenvalues --- 0.31619 0.32334 0.32442 0.33134 0.36840 Eigenvalues --- 0.37758 0.39510 0.39714 0.40263 0.40873 Eigenvalues --- 0.41650 0.41857 0.42475 0.43470 0.44472 Eigenvalues --- 0.45279 0.49094 0.49365 0.54622 0.61107 Eigenvalues --- 0.72965 1.19502 1.20725 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D34 1 0.55621 0.55617 0.14484 -0.13789 0.13374 D60 D3 D33 D64 D20 1 -0.13327 -0.12653 0.12493 -0.12104 0.11989 RFO step: Lambda0=1.512072309D-04 Lambda=-5.96523622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06623736 RMS(Int)= 0.00177725 Iteration 2 RMS(Cart)= 0.00261151 RMS(Int)= 0.00052300 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00052300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62167 0.00476 0.00000 0.01547 0.01543 2.63710 R2 2.61493 0.01536 0.00000 0.03435 0.03381 2.64874 R3 2.07999 0.00100 0.00000 -0.00032 -0.00032 2.07967 R4 4.00030 0.00437 0.00000 0.02669 0.02715 4.02744 R5 2.08360 0.00054 0.00000 -0.00029 -0.00029 2.08331 R6 2.82363 0.00144 0.00000 -0.00517 -0.00515 2.81848 R7 2.61772 0.00263 0.00000 0.01716 0.01668 2.63440 R8 4.20761 0.00419 0.00000 -0.04779 -0.04817 4.15945 R9 2.08074 0.00023 0.00000 0.00041 0.00041 2.08115 R10 2.82219 -0.00025 0.00000 -0.00853 -0.00831 2.81388 R11 2.08076 0.00087 0.00000 -0.00129 -0.00129 2.07948 R12 2.07263 0.00007 0.00000 -0.00445 -0.00445 2.06818 R13 2.65036 0.00331 0.00000 0.01604 0.01598 2.66634 R14 2.81631 0.00464 0.00000 0.00487 0.00480 2.82111 R15 2.06076 0.00026 0.00000 0.00046 0.00046 2.06122 R16 2.78799 0.00439 0.00000 0.01390 0.01379 2.80177 R17 2.11990 -0.00033 0.00000 -0.00015 -0.00015 2.11975 R18 2.12895 -0.00060 0.00000 0.00044 0.00044 2.12939 R19 2.89316 -0.00105 0.00000 -0.01809 -0.01771 2.87545 R20 2.12129 -0.00009 0.00000 0.00132 0.00132 2.12261 R21 2.12668 -0.00072 0.00000 -0.00034 -0.00034 2.12635 R22 2.66704 -0.00162 0.00000 -0.00857 -0.00829 2.65875 R23 2.68002 -0.00217 0.00000 -0.01367 -0.01341 2.66661 R24 2.30622 -0.00140 0.00000 -0.00006 -0.00006 2.30617 R25 2.30801 -0.00231 0.00000 -0.00116 -0.00116 2.30685 A1 2.06315 -0.00141 0.00000 -0.00117 -0.00122 2.06193 A2 2.10717 0.00005 0.00000 -0.00131 -0.00131 2.10585 A3 2.09727 0.00142 0.00000 0.00469 0.00461 2.10187 A4 1.66389 -0.00064 0.00000 -0.01090 -0.01063 1.65325 A5 2.09838 -0.00071 0.00000 -0.00184 -0.00232 2.09606 A6 2.11764 -0.00171 0.00000 -0.01317 -0.01301 2.10464 A7 1.70382 0.00082 0.00000 0.02093 0.02160 1.72542 A8 1.65143 0.00113 0.00000 0.02695 0.02584 1.67728 A9 2.01345 0.00198 0.00000 0.00250 0.00211 2.01556 A10 1.72988 -0.00042 0.00000 -0.02849 -0.02863 1.70124 A11 2.09363 -0.00101 0.00000 0.00383 0.00325 2.09688 A12 2.08945 -0.00052 0.00000 -0.01482 -0.01452 2.07492 A13 1.68380 0.00071 0.00000 0.01253 0.01369 1.69750 A14 1.56848 0.00142 0.00000 0.07189 0.07104 1.63952 A15 2.05768 0.00104 0.00000 -0.00601 -0.00740 2.05028 A16 2.07589 -0.00205 0.00000 -0.01194 -0.01235 2.06353 A17 2.09263 0.00151 0.00000 0.00657 0.00671 2.09934 A18 2.10429 0.00050 0.00000 0.00444 0.00464 2.10893 A19 1.57047 -0.00110 0.00000 -0.01251 -0.01141 1.55905 A20 1.86689 0.00032 0.00000 -0.00260 -0.00411 1.86278 A21 1.85754 0.00127 0.00000 -0.03378 -0.03353 1.82401 A22 2.18087 0.00014 0.00000 0.01445 0.01395 2.19482 A23 2.05804 0.00230 0.00000 0.02386 0.02336 2.08139 A24 1.86566 -0.00246 0.00000 -0.00753 -0.00773 1.85793 A25 1.84874 0.00117 0.00000 0.02610 0.02420 1.87294 A26 1.53128 0.00007 0.00000 0.02634 0.02667 1.55795 A27 1.67531 -0.00029 0.00000 -0.01173 -0.01021 1.66509 A28 2.20514 -0.00125 0.00000 -0.00428 -0.00501 2.20013 A29 1.88041 -0.00041 0.00000 -0.00525 -0.00545 1.87496 A30 2.13614 0.00137 0.00000 -0.00693 -0.00707 2.12907 A31 1.93171 -0.00017 0.00000 0.00233 0.00265 1.93436 A32 1.87667 -0.00076 0.00000 -0.00545 -0.00545 1.87122 A33 1.96650 0.00237 0.00000 0.00866 0.00812 1.97462 A34 1.85375 0.00035 0.00000 -0.00046 -0.00054 1.85322 A35 1.92165 -0.00167 0.00000 0.00065 0.00023 1.92188 A36 1.90946 -0.00021 0.00000 -0.00658 -0.00586 1.90360 A37 1.97985 0.00206 0.00000 0.00725 0.00691 1.98676 A38 1.90016 0.00078 0.00000 0.01202 0.01199 1.91215 A39 1.88119 -0.00050 0.00000 -0.00025 0.00001 1.88120 A40 1.92274 -0.00209 0.00000 -0.00740 -0.00769 1.91505 A41 1.90536 -0.00026 0.00000 -0.00173 -0.00135 1.90400 A42 1.87104 -0.00006 0.00000 -0.01080 -0.01088 1.86016 A43 1.88580 0.00077 0.00000 -0.00151 -0.00154 1.88426 A44 1.89373 0.00161 0.00000 0.01161 0.01128 1.90502 A45 2.35517 -0.00014 0.00000 -0.00587 -0.00571 2.34946 A46 2.03428 -0.00147 0.00000 -0.00573 -0.00557 2.02871 A47 1.89326 0.00061 0.00000 0.00793 0.00753 1.90079 A48 2.36545 -0.00014 0.00000 -0.00875 -0.00856 2.35689 A49 2.02438 -0.00048 0.00000 0.00074 0.00094 2.02532 D1 -1.16488 -0.00044 0.00000 -0.01354 -0.01238 -1.17726 D2 -2.94579 -0.00086 0.00000 -0.03108 -0.03076 -2.97655 D3 0.55805 0.00018 0.00000 0.00907 0.00909 0.56714 D4 1.78812 0.00004 0.00000 0.00017 0.00096 1.78908 D5 0.00721 -0.00038 0.00000 -0.01738 -0.01742 -0.01021 D6 -2.77214 0.00066 0.00000 0.02278 0.02243 -2.74971 D7 -0.05666 0.00037 0.00000 0.01568 0.01578 -0.04087 D8 2.93156 0.00012 0.00000 0.00933 0.00902 2.94058 D9 -3.01076 0.00005 0.00000 0.00273 0.00313 -3.00763 D10 -0.02254 -0.00021 0.00000 -0.00363 -0.00363 -0.02617 D11 -2.79936 0.00035 0.00000 -0.05576 -0.05561 -2.85498 D12 1.27091 0.00054 0.00000 -0.06586 -0.06532 1.20558 D13 -0.71875 0.00261 0.00000 -0.04035 -0.03977 -0.75851 D14 -0.67863 -0.00036 0.00000 -0.05597 -0.05623 -0.73486 D15 -2.89154 -0.00017 0.00000 -0.06607 -0.06594 -2.95748 D16 1.40199 0.00190 0.00000 -0.04056 -0.04038 1.36160 D17 1.35265 0.00201 0.00000 -0.04503 -0.04481 1.30784 D18 -0.86026 0.00220 0.00000 -0.05513 -0.05452 -0.91478 D19 -2.84992 0.00427 0.00000 -0.02963 -0.02896 -2.87888 D20 -0.41300 -0.00142 0.00000 -0.01653 -0.01681 -0.42981 D21 -2.56047 -0.00072 0.00000 -0.02087 -0.02068 -2.58115 D22 1.69868 -0.00078 0.00000 -0.01428 -0.01411 1.68457 D23 1.31684 -0.00177 0.00000 -0.01483 -0.01577 1.30107 D24 -0.83063 -0.00107 0.00000 -0.01917 -0.01964 -0.85027 D25 -2.85467 -0.00114 0.00000 -0.01259 -0.01307 -2.86774 D26 3.07429 0.00005 0.00000 0.02245 0.02198 3.09627 D27 0.92681 0.00075 0.00000 0.01811 0.01811 0.94493 D28 -1.09722 0.00069 0.00000 0.02469 0.02468 -1.07254 D29 1.09609 0.00034 0.00000 0.02960 0.02833 1.12442 D30 -1.89108 0.00050 0.00000 0.03582 0.03496 -1.85612 D31 2.89309 0.00061 0.00000 0.02777 0.02758 2.92067 D32 -0.09408 0.00078 0.00000 0.03399 0.03421 -0.05987 D33 -0.56369 -0.00098 0.00000 -0.03470 -0.03474 -0.59844 D34 2.73233 -0.00081 0.00000 -0.02848 -0.02812 2.70421 D35 -0.71159 -0.00328 0.00000 -0.09761 -0.09752 -0.80911 D36 -2.93278 -0.00219 0.00000 -0.10612 -0.10645 -3.03923 D37 1.21520 -0.00356 0.00000 -0.10153 -0.10172 1.11348 D38 -2.83766 -0.00232 0.00000 -0.09819 -0.09762 -2.93528 D39 1.22433 -0.00122 0.00000 -0.10671 -0.10654 1.11779 D40 -0.91088 -0.00260 0.00000 -0.10211 -0.10182 -1.01269 D41 1.38474 -0.00359 0.00000 -0.10201 -0.10250 1.28224 D42 -0.83645 -0.00249 0.00000 -0.11053 -0.11143 -0.94788 D43 -2.97166 -0.00387 0.00000 -0.10593 -0.10670 -3.07835 D44 2.81379 0.00140 0.00000 0.04208 0.04163 2.85542 D45 -1.45173 0.00129 0.00000 0.03967 0.03929 -1.41245 D46 0.65365 0.00197 0.00000 0.03312 0.03328 0.68693 D47 1.06091 0.00111 0.00000 0.03485 0.03572 1.09664 D48 3.07858 0.00100 0.00000 0.03243 0.03338 3.11195 D49 -1.09922 0.00168 0.00000 0.02588 0.02737 -1.07185 D50 -0.63658 -0.00052 0.00000 -0.01731 -0.01708 -0.65367 D51 1.38108 -0.00062 0.00000 -0.01973 -0.01943 1.36165 D52 -2.79672 0.00005 0.00000 -0.02628 -0.02544 -2.82216 D53 -0.30947 0.00068 0.00000 0.08494 0.08566 -0.22382 D54 1.42093 0.00119 0.00000 0.13827 0.13792 1.55885 D55 -2.08692 0.00070 0.00000 0.08975 0.08971 -1.99721 D56 -2.09474 0.00181 0.00000 0.09660 0.09744 -1.99730 D57 -0.36433 0.00232 0.00000 0.14993 0.14970 -0.21463 D58 2.41100 0.00183 0.00000 0.10140 0.10149 2.51250 D59 1.67468 0.00114 0.00000 0.04156 0.04219 1.71686 D60 -2.87810 0.00166 0.00000 0.09489 0.09445 -2.78366 D61 -0.10276 0.00116 0.00000 0.04636 0.04624 -0.05653 D62 2.06958 -0.00101 0.00000 -0.05741 -0.05832 2.01126 D63 -1.07194 -0.00065 0.00000 -0.05779 -0.05833 -1.13026 D64 -2.48632 -0.00071 0.00000 -0.08292 -0.08338 -2.56971 D65 0.65535 -0.00035 0.00000 -0.08331 -0.08339 0.57195 D66 0.07909 -0.00084 0.00000 -0.03531 -0.03538 0.04370 D67 -3.06243 -0.00048 0.00000 -0.03569 -0.03539 -3.09782 D68 -1.80697 -0.00183 0.00000 -0.06310 -0.06206 -1.86903 D69 1.35035 -0.00080 0.00000 -0.05697 -0.05591 1.29444 D70 0.09295 -0.00077 0.00000 -0.04064 -0.04111 0.05183 D71 -3.03292 0.00026 0.00000 -0.03451 -0.03496 -3.06788 D72 2.88591 -0.00189 0.00000 -0.08617 -0.08642 2.79949 D73 -0.23995 -0.00086 0.00000 -0.08003 -0.08027 -0.32022 D74 -0.16761 -0.00017 0.00000 -0.00620 -0.00590 -0.17350 D75 1.96739 0.00074 0.00000 0.00905 0.00887 1.97625 D76 -2.26563 -0.00071 0.00000 -0.00941 -0.00949 -2.27512 D77 -2.33330 -0.00042 0.00000 -0.01601 -0.01549 -2.34879 D78 -0.19831 0.00050 0.00000 -0.00076 -0.00072 -0.19903 D79 1.85186 -0.00095 0.00000 -0.01922 -0.01908 1.83278 D80 1.91888 0.00024 0.00000 -0.01199 -0.01157 1.90731 D81 -2.22931 0.00116 0.00000 0.00326 0.00319 -2.22611 D82 -0.17914 -0.00029 0.00000 -0.01520 -0.01516 -0.19430 D83 -0.02106 0.00029 0.00000 0.00975 0.00962 -0.01144 D84 3.12047 0.00000 0.00000 0.01005 0.00963 3.13010 D85 -0.04229 0.00028 0.00000 0.01783 0.01834 -0.02395 D86 3.08705 -0.00053 0.00000 0.01293 0.01339 3.10044 Item Value Threshold Converged? Maximum Force 0.015356 0.000450 NO RMS Force 0.001972 0.000300 NO Maximum Displacement 0.404276 0.001800 NO RMS Displacement 0.065628 0.001200 NO Predicted change in Energy=-3.782869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971032 0.777531 1.399172 2 6 0 -1.395107 1.370652 0.209310 3 6 0 -1.288160 -1.344484 0.325312 4 6 0 -0.891933 -0.620997 1.449141 5 1 0 -0.552240 1.388904 2.212786 6 1 0 -0.388052 -1.118558 2.291426 7 6 0 0.330136 0.791776 -0.900009 8 1 0 0.069993 1.529882 -1.665064 9 6 0 0.264886 -0.609628 -1.050481 10 1 0 -0.223160 -1.145812 -1.865375 11 1 0 -1.049109 -2.416533 0.245183 12 1 0 -1.321897 2.462955 0.079360 13 6 0 -2.411970 -0.827463 -0.503536 14 1 0 -2.428500 -1.325575 -1.508460 15 1 0 -3.369662 -1.125080 0.010261 16 6 0 -2.386061 0.684865 -0.669444 17 1 0 -2.180392 0.945028 -1.742606 18 1 0 -3.404037 1.099073 -0.428070 19 8 0 2.100860 -0.149831 0.350621 20 6 0 1.474634 1.065533 0.018597 21 8 0 1.953646 2.072403 0.514647 22 6 0 1.403332 -1.190398 -0.298916 23 8 0 1.853863 -2.314608 -0.146071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395495 0.000000 3 C 2.399311 2.719716 0.000000 4 C 1.401654 2.399382 1.394067 0.000000 5 H 1.100514 2.173632 3.402285 2.176751 0.000000 6 H 2.175118 3.397872 2.174130 1.100412 2.514062 7 C 2.641869 2.131231 2.946846 3.001314 3.290081 8 H 3.322546 2.384355 3.750754 3.905106 3.929984 9 C 3.074493 2.874745 2.201085 2.754355 3.912893 10 H 3.862102 3.465598 2.443932 3.421798 4.812948 11 H 3.397033 3.803126 1.101297 2.167526 4.312735 12 H 2.169255 1.102440 3.815524 3.401754 2.509475 13 C 2.876214 2.524652 1.489042 2.483161 3.968536 14 H 3.873189 3.359802 2.159502 3.406592 4.973572 15 H 3.361908 3.188599 2.116611 2.909230 4.371395 16 C 2.508000 1.491476 2.512604 2.902774 3.487953 17 H 3.370664 2.146579 3.211576 3.781509 4.300352 18 H 3.059692 2.125043 3.318959 3.576763 3.897547 19 O 3.375793 3.814921 3.593507 3.222662 3.588077 20 C 2.823157 2.892210 3.679033 3.239055 3.004538 21 O 3.318557 3.435088 4.713838 4.028027 3.103274 22 C 3.520491 3.827340 2.767225 2.940776 4.097036 23 O 4.464206 4.925774 3.321996 3.598947 5.006949 6 7 8 9 10 6 H 0.000000 7 C 3.788196 0.000000 8 H 4.783080 1.094433 0.000000 9 C 3.442918 1.410969 2.234546 0.000000 10 H 4.160159 2.234350 2.699148 1.090750 0.000000 11 H 2.511741 3.675191 4.524999 2.582680 2.598341 12 H 4.311907 2.545822 2.418884 3.638020 4.244104 13 C 3.463061 3.209091 3.614742 2.740832 2.597468 14 H 4.318034 3.530363 3.797450 2.824297 2.241256 15 H 3.754165 4.265141 4.656905 3.821100 3.663183 16 C 4.001390 2.728060 2.781638 2.974629 3.075673 17 H 4.872810 2.652584 2.326434 2.979156 2.866607 18 H 4.627063 3.776401 3.712766 4.094881 4.150100 19 O 3.301490 2.363506 3.317957 2.354846 3.362095 20 C 3.661366 1.492868 2.241284 2.326495 3.364803 21 O 4.338517 2.505402 2.931487 3.534802 4.556303 22 C 3.150252 2.332827 3.323263 1.482634 2.258597 23 O 3.521095 3.541157 4.502182 2.499953 2.938727 11 12 13 14 15 11 H 0.000000 12 H 4.889919 0.000000 13 C 2.223311 3.514951 0.000000 14 H 2.483580 4.254257 1.121722 0.000000 15 H 2.666084 4.131841 1.126826 1.797915 0.000000 16 C 3.498949 2.203352 1.521621 2.178902 2.169186 17 H 4.065857 2.522038 2.175005 2.296088 2.961799 18 H 4.284675 2.540270 2.168279 2.828044 2.267195 19 O 3.882185 4.314568 4.642671 5.035241 5.567186 20 C 4.306437 3.126830 4.354508 4.825324 5.316583 21 O 5.407374 3.327339 5.338962 5.902746 6.230241 22 C 2.795339 4.573506 3.837984 4.020474 4.783443 23 O 2.930993 5.741201 4.531745 4.601405 5.359537 16 17 18 19 20 16 C 0.000000 17 H 1.123237 0.000000 18 H 1.125214 1.802510 0.000000 19 O 4.676505 4.889726 5.698246 0.000000 20 C 3.939958 4.059011 4.899190 1.406949 0.000000 21 O 4.707482 4.843184 5.526378 2.233137 1.220371 22 C 4.244220 4.414449 5.326271 1.411107 2.279281 23 O 5.219934 5.426727 6.275210 2.234720 3.405332 21 22 23 21 O 0.000000 22 C 3.407433 0.000000 23 O 4.437609 1.220733 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 -0.903379 0.950347 1.292637 2 6 0 -1.403740 1.365882 0.057981 3 6 0 -1.195899 -1.304882 0.527743 4 6 0 -0.772814 -0.425953 1.523687 5 1 0 -0.468456 1.677197 1.995248 6 1 0 -0.212549 -0.791244 2.397513 7 6 0 0.286559 0.692797 -1.051971 8 1 0 -0.035218 1.313695 -1.893832 9 6 0 0.263670 -0.717406 -1.011511 10 1 0 -0.243095 -1.371932 -1.721807 11 1 0 -0.923293 -2.370701 0.578447 12 1 0 -1.375250 2.432470 -0.219419 13 6 0 -2.375068 -0.936236 -0.303464 14 1 0 -2.421441 -1.565097 -1.231173 15 1 0 -3.296379 -1.189392 0.293893 16 6 0 -2.410285 0.540213 -0.669783 17 1 0 -2.264763 0.659627 -1.777133 18 1 0 -3.429693 0.953817 -0.433469 19 8 0 2.146371 -0.021256 0.219795 20 6 0 1.462770 1.120082 -0.237964 21 8 0 1.928900 2.197744 0.094715 22 6 0 1.456050 -1.159162 -0.249089 23 8 0 1.952597 -2.239304 0.028257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579582 0.8630930 0.6541130 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 469.0491363236 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999496 -0.026718 -0.006121 0.015992 Ang= -3.64 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) = -0.499067192989E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9989 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 -0.001052567 -0.004197645 -0.001252320 2 6 0.000824144 -0.001140584 0.002307750 3 6 0.001597712 0.003028134 0.001665823 4 6 -0.001209019 0.002283853 -0.001627504 5 1 -0.000004489 -0.000192571 -0.000024356 6 1 0.000201538 0.000236818 -0.000166219 7 6 0.001172079 -0.002772235 -0.003838979 8 1 -0.002260642 -0.000007422 0.000770751 9 6 -0.001592309 0.002512751 0.002031265 10 1 0.001188237 -0.000645255 -0.000630236 11 1 -0.001004385 -0.000293879 -0.000222078 12 1 0.000552371 0.000173218 0.000568316 13 6 -0.000620438 -0.000757908 0.000086783 14 1 0.000852003 0.000148440 -0.000127149 15 1 -0.000069284 -0.000097774 0.000067500 16 6 0.000194187 0.000727992 -0.000773287 17 1 -0.000139678 0.000249149 -0.000023627 18 1 -0.000150052 -0.000035456 0.000132436 19 8 0.000126094 -0.000030682 0.000087980 20 6 0.000373146 0.000602302 0.000808357 21 8 0.000620570 0.000509207 -0.000440734 22 6 0.000833744 0.000211146 0.000002775 23 8 -0.000432963 -0.000511599 0.000596750 ------------------------------------------------------------------- Cartesian Forces: Max 0.004197645 RMS 0.001231799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003788575 RMS 0.000541720 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05873 -0.00084 0.00365 0.00907 0.00976 Eigenvalues --- 0.01120 0.01318 0.01397 0.01900 0.02246 Eigenvalues --- 0.02519 0.02651 0.02815 0.03291 0.03605 Eigenvalues --- 0.03697 0.03749 0.04140 0.04197 0.04399 Eigenvalues --- 0.04533 0.04578 0.04920 0.05285 0.06299 Eigenvalues --- 0.06420 0.07309 0.07580 0.08087 0.08117 Eigenvalues --- 0.08811 0.09632 0.09886 0.10254 0.12259 Eigenvalues --- 0.13513 0.15620 0.16936 0.17974 0.28096 Eigenvalues --- 0.31651 0.32334 0.32443 0.33143 0.36911 Eigenvalues --- 0.37791 0.39519 0.39721 0.40276 0.40886 Eigenvalues --- 0.41664 0.41859 0.42481 0.43480 0.44505 Eigenvalues --- 0.45319 0.49103 0.49394 0.54734 0.61290 Eigenvalues --- 0.73015 1.19503 1.20731 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D34 1 0.55739 0.55656 0.14721 -0.13703 0.13301 D60 D3 D64 D33 D20 1 -0.13048 -0.12593 -0.12426 0.12371 0.12000 RFO step: Lambda0=6.985938090D-06 Lambda=-3.28030349D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11605397 RMS(Int)= 0.00519247 Iteration 2 RMS(Cart)= 0.00764745 RMS(Int)= 0.00158574 Iteration 3 RMS(Cart)= 0.00002290 RMS(Int)= 0.00158566 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00158566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63710 -0.00125 0.00000 -0.00907 -0.00927 2.62783 R2 2.64874 -0.00379 0.00000 -0.02891 -0.02868 2.62006 R3 2.07967 -0.00013 0.00000 0.00103 0.00103 2.08070 R4 4.02744 0.00034 0.00000 0.06042 0.05918 4.08662 R5 2.08331 0.00014 0.00000 0.00059 0.00059 2.08390 R6 2.81848 -0.00016 0.00000 0.00220 0.00233 2.82081 R7 2.63440 -0.00230 0.00000 -0.01013 -0.00972 2.62468 R8 4.15945 -0.00024 0.00000 -0.09837 -0.09775 4.06170 R9 2.08115 0.00008 0.00000 0.00325 0.00325 2.08440 R10 2.81388 -0.00053 0.00000 0.00675 0.00728 2.82116 R11 2.07948 -0.00014 0.00000 0.00088 0.00088 2.08035 R12 2.06818 -0.00001 0.00000 -0.00235 -0.00235 2.06583 R13 2.66634 -0.00190 0.00000 -0.00802 -0.00953 2.65681 R14 2.82111 0.00130 0.00000 -0.00265 -0.00304 2.81807 R15 2.06122 0.00026 0.00000 0.00629 0.00629 2.06751 R16 2.80177 0.00090 0.00000 0.01466 0.01476 2.81654 R17 2.11975 0.00004 0.00000 0.00046 0.00046 2.12021 R18 2.12939 0.00012 0.00000 -0.00228 -0.00228 2.12711 R19 2.87545 -0.00037 0.00000 0.00781 0.00859 2.88404 R20 2.12261 0.00005 0.00000 -0.00121 -0.00121 2.12140 R21 2.12635 0.00015 0.00000 0.00099 0.00099 2.12734 R22 2.65875 -0.00013 0.00000 0.00467 0.00491 2.66366 R23 2.66661 -0.00011 0.00000 -0.00477 -0.00422 2.66238 R24 2.30617 0.00048 0.00000 0.00055 0.00055 2.30672 R25 2.30685 0.00039 0.00000 -0.00017 -0.00017 2.30668 A1 2.06193 0.00048 0.00000 0.00656 0.00544 2.06737 A2 2.10585 -0.00009 0.00000 -0.00201 -0.00139 2.10447 A3 2.10187 -0.00040 0.00000 -0.00379 -0.00349 2.09838 A4 1.65325 0.00039 0.00000 0.05312 0.05137 1.70462 A5 2.09606 0.00019 0.00000 -0.00677 -0.00685 2.08921 A6 2.10464 0.00001 0.00000 -0.00471 -0.00433 2.10031 A7 1.72542 -0.00015 0.00000 -0.01451 -0.01153 1.71389 A8 1.67728 -0.00027 0.00000 -0.04618 -0.04787 1.62941 A9 2.01556 -0.00020 0.00000 0.01339 0.01340 2.02896 A10 1.70124 0.00035 0.00000 0.01681 0.01613 1.71737 A11 2.09688 0.00019 0.00000 -0.00197 -0.00272 2.09417 A12 2.07492 0.00032 0.00000 0.01437 0.01432 2.08924 A13 1.69750 -0.00005 0.00000 0.01288 0.01512 1.71262 A14 1.63952 -0.00005 0.00000 0.00670 0.00418 1.64370 A15 2.05028 -0.00062 0.00000 -0.02601 -0.02560 2.02468 A16 2.06353 0.00034 0.00000 -0.00144 -0.00188 2.06165 A17 2.09934 -0.00033 0.00000 0.00095 0.00099 2.10034 A18 2.10893 -0.00002 0.00000 -0.00046 -0.00026 2.10867 A19 1.55905 -0.00021 0.00000 -0.03103 -0.02781 1.53124 A20 1.86278 -0.00030 0.00000 0.01157 0.00445 1.86723 A21 1.82401 -0.00006 0.00000 -0.05154 -0.04821 1.77580 A22 2.19482 0.00046 0.00000 0.01236 0.01175 2.20657 A23 2.08139 -0.00020 0.00000 0.01838 0.01588 2.09727 A24 1.85793 0.00007 0.00000 0.00926 0.01010 1.86803 A25 1.87294 -0.00006 0.00000 0.01897 0.01226 1.88520 A26 1.55795 -0.00011 0.00000 -0.01772 -0.01470 1.54324 A27 1.66509 0.00014 0.00000 0.07295 0.07615 1.74125 A28 2.20013 0.00035 0.00000 0.00030 -0.00042 2.19971 A29 1.87496 0.00009 0.00000 -0.00515 -0.00586 1.86909 A30 2.12907 -0.00045 0.00000 -0.02436 -0.02529 2.10378 A31 1.93436 -0.00010 0.00000 -0.01794 -0.01768 1.91668 A32 1.87122 0.00004 0.00000 0.00332 0.00433 1.87555 A33 1.97462 -0.00038 0.00000 0.00254 0.00038 1.97500 A34 1.85322 0.00017 0.00000 0.01755 0.01727 1.87049 A35 1.92188 0.00028 0.00000 -0.00465 -0.00464 1.91724 A36 1.90360 0.00001 0.00000 0.00078 0.00192 1.90552 A37 1.98676 -0.00074 0.00000 -0.00820 -0.01043 1.97633 A38 1.91215 0.00000 0.00000 0.00234 0.00349 1.91563 A39 1.88120 0.00040 0.00000 0.00234 0.00256 1.88376 A40 1.91505 0.00058 0.00000 0.00645 0.00603 1.92108 A41 1.90400 -0.00007 0.00000 -0.00049 0.00127 1.90527 A42 1.86016 -0.00014 0.00000 -0.00222 -0.00257 1.85759 A43 1.88426 -0.00042 0.00000 0.00150 0.00143 1.88569 A44 1.90502 0.00005 0.00000 -0.00327 -0.00426 1.90075 A45 2.34946 -0.00009 0.00000 0.00355 0.00394 2.35340 A46 2.02871 0.00004 0.00000 -0.00028 0.00017 2.02888 A47 1.90079 0.00022 0.00000 0.00059 0.00031 1.90110 A48 2.35689 -0.00028 0.00000 -0.00596 -0.00590 2.35099 A49 2.02532 0.00007 0.00000 0.00572 0.00578 2.03110 D1 -1.17726 0.00018 0.00000 0.04187 0.04543 -1.13183 D2 -2.97655 0.00007 0.00000 0.02780 0.02902 -2.94753 D3 0.56714 0.00011 0.00000 0.01930 0.01964 0.58678 D4 1.78908 0.00008 0.00000 0.04640 0.04876 1.83784 D5 -0.01021 -0.00003 0.00000 0.03233 0.03235 0.02215 D6 -2.74971 0.00001 0.00000 0.02383 0.02297 -2.72673 D7 -0.04087 0.00000 0.00000 0.02617 0.02641 -0.01446 D8 2.94058 -0.00009 0.00000 0.01954 0.01856 2.95914 D9 -3.00763 0.00007 0.00000 0.02147 0.02288 -2.98475 D10 -0.02617 -0.00002 0.00000 0.01484 0.01503 -0.01115 D11 -2.85498 -0.00072 0.00000 -0.17561 -0.17644 -3.03142 D12 1.20558 -0.00107 0.00000 -0.17982 -0.17976 1.02582 D13 -0.75851 -0.00100 0.00000 -0.17257 -0.17225 -0.93076 D14 -0.73486 -0.00046 0.00000 -0.17298 -0.17360 -0.90846 D15 -2.95748 -0.00081 0.00000 -0.17719 -0.17692 -3.13440 D16 1.36160 -0.00074 0.00000 -0.16994 -0.16941 1.19220 D17 1.30784 -0.00075 0.00000 -0.17266 -0.17190 1.13594 D18 -0.91478 -0.00110 0.00000 -0.17687 -0.17522 -1.09001 D19 -2.87888 -0.00103 0.00000 -0.16962 -0.16771 -3.04659 D20 -0.42981 0.00020 0.00000 -0.08468 -0.08505 -0.51486 D21 -2.58115 -0.00003 0.00000 -0.08903 -0.08810 -2.66925 D22 1.68457 -0.00008 0.00000 -0.08890 -0.08831 1.59626 D23 1.30107 0.00049 0.00000 -0.05144 -0.05478 1.24629 D24 -0.85027 0.00026 0.00000 -0.05578 -0.05783 -0.90810 D25 -2.86774 0.00021 0.00000 -0.05566 -0.05804 -2.92578 D26 3.09627 0.00015 0.00000 -0.08860 -0.08984 3.00642 D27 0.94493 -0.00008 0.00000 -0.09294 -0.09289 0.85204 D28 -1.07254 -0.00013 0.00000 -0.09282 -0.09309 -1.16564 D29 1.12442 0.00001 0.00000 0.01861 0.01545 1.13987 D30 -1.85612 0.00013 0.00000 0.02514 0.02323 -1.83289 D31 2.92067 0.00022 0.00000 0.04389 0.04284 2.96351 D32 -0.05987 0.00033 0.00000 0.05042 0.05061 -0.00926 D33 -0.59844 -0.00021 0.00000 -0.00202 -0.00229 -0.60073 D34 2.70421 -0.00009 0.00000 0.00452 0.00548 2.70969 D35 -0.80911 0.00003 0.00000 -0.14869 -0.14989 -0.95900 D36 -3.03923 -0.00029 0.00000 -0.14647 -0.14645 3.09750 D37 1.11348 0.00017 0.00000 -0.12336 -0.12315 0.99032 D38 -2.93528 -0.00024 0.00000 -0.15354 -0.15480 -3.09008 D39 1.11779 -0.00056 0.00000 -0.15132 -0.15136 0.96642 D40 -1.01269 -0.00010 0.00000 -0.12821 -0.12806 -1.14075 D41 1.28224 0.00041 0.00000 -0.13015 -0.13176 1.15049 D42 -0.94788 0.00009 0.00000 -0.12793 -0.12832 -1.07619 D43 -3.07835 0.00054 0.00000 -0.10482 -0.10501 3.09982 D44 2.85542 -0.00004 0.00000 -0.08831 -0.08926 2.76617 D45 -1.41245 0.00013 0.00000 -0.07491 -0.07558 -1.48803 D46 0.68693 -0.00005 0.00000 -0.07014 -0.07001 0.61692 D47 1.09664 -0.00047 0.00000 -0.11409 -0.11311 0.98353 D48 3.11195 -0.00030 0.00000 -0.10069 -0.09943 3.01252 D49 -1.07185 -0.00048 0.00000 -0.09593 -0.09386 -1.16571 D50 -0.65367 -0.00028 0.00000 -0.12811 -0.12814 -0.78181 D51 1.36165 -0.00011 0.00000 -0.11471 -0.11447 1.24718 D52 -2.82216 -0.00029 0.00000 -0.10995 -0.10889 -2.93105 D53 -0.22382 0.00051 0.00000 0.18268 0.18288 -0.04094 D54 1.55885 0.00048 0.00000 0.17473 0.17311 1.73196 D55 -1.99721 0.00035 0.00000 0.09595 0.09480 -1.90241 D56 -1.99730 0.00082 0.00000 0.20858 0.21065 -1.78665 D57 -0.21463 0.00079 0.00000 0.20064 0.20089 -0.01374 D58 2.51250 0.00065 0.00000 0.12186 0.12257 2.63507 D59 1.71686 0.00034 0.00000 0.13347 0.13468 1.85155 D60 -2.78366 0.00031 0.00000 0.12552 0.12492 -2.65874 D61 -0.05653 0.00018 0.00000 0.04674 0.04660 -0.00992 D62 2.01126 -0.00039 0.00000 -0.04758 -0.05278 1.95848 D63 -1.13026 -0.00042 0.00000 -0.06883 -0.07309 -1.20335 D64 -2.56971 -0.00075 0.00000 -0.10936 -0.11001 -2.67971 D65 0.57195 -0.00078 0.00000 -0.13061 -0.13031 0.44164 D66 0.04370 -0.00006 0.00000 -0.04217 -0.04120 0.00250 D67 -3.09782 -0.00009 0.00000 -0.06343 -0.06151 3.12385 D68 -1.86903 -0.00020 0.00000 -0.08291 -0.07860 -1.94764 D69 1.29444 -0.00038 0.00000 -0.10413 -0.10071 1.19373 D70 0.05183 -0.00020 0.00000 -0.03682 -0.03756 0.01427 D71 -3.06788 -0.00038 0.00000 -0.05805 -0.05967 -3.12755 D72 2.79949 -0.00011 0.00000 -0.10484 -0.10387 2.69562 D73 -0.32022 -0.00029 0.00000 -0.12606 -0.12598 -0.44621 D74 -0.17350 0.00017 0.00000 0.10743 0.10672 -0.06678 D75 1.97625 0.00008 0.00000 0.10952 0.10835 2.08460 D76 -2.27512 0.00019 0.00000 0.11021 0.10941 -2.16571 D77 -2.34879 0.00036 0.00000 0.13274 0.13307 -2.21572 D78 -0.19903 0.00027 0.00000 0.13483 0.13470 -0.06433 D79 1.83278 0.00039 0.00000 0.13552 0.13576 1.96854 D80 1.90731 -0.00001 0.00000 0.11376 0.11375 2.02106 D81 -2.22611 -0.00010 0.00000 0.11585 0.11538 -2.11073 D82 -0.19430 0.00002 0.00000 0.11654 0.11644 -0.07786 D83 -0.01144 -0.00006 0.00000 0.01967 0.01793 0.00648 D84 3.13010 -0.00003 0.00000 0.03654 0.03398 -3.11911 D85 -0.02395 0.00019 0.00000 0.00976 0.01128 -0.01267 D86 3.10044 0.00032 0.00000 0.02630 0.02867 3.12911 Item Value Threshold Converged? Maximum Force 0.003789 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.608704 0.001800 NO RMS Displacement 0.116522 0.001200 NO Predicted change in Energy=-3.392527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972060 0.702017 1.448569 2 6 0 -1.357425 1.354896 0.282819 3 6 0 -1.320657 -1.348583 0.290806 4 6 0 -0.944214 -0.684178 1.450961 5 1 0 -0.543480 1.266522 2.291177 6 1 0 -0.484544 -1.229704 2.289432 7 6 0 0.294237 0.722404 -0.961599 8 1 0 -0.091557 1.389059 -1.737357 9 6 0 0.276569 -0.683227 -0.984309 10 1 0 -0.138609 -1.308894 -1.780031 11 1 0 -1.152040 -2.434684 0.198093 12 1 0 -1.213262 2.444537 0.193616 13 6 0 -2.395220 -0.776860 -0.573587 14 1 0 -2.306242 -1.188584 -1.613480 15 1 0 -3.382395 -1.126594 -0.161045 16 6 0 -2.382282 0.748625 -0.617338 17 1 0 -2.219552 1.102453 -1.670213 18 1 0 -3.391697 1.135898 -0.303668 19 8 0 2.134193 -0.025996 0.314038 20 6 0 1.468532 1.131194 -0.138328 21 8 0 1.957732 2.199476 0.192534 22 6 0 1.446892 -1.148933 -0.187507 23 8 0 1.907119 -2.241209 0.104199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390587 0.000000 3 C 2.380524 2.703740 0.000000 4 C 1.386476 2.386026 1.388921 0.000000 5 H 1.101061 2.168829 3.382937 2.161430 0.000000 6 H 2.162468 3.386528 2.169729 1.100876 2.496922 7 C 2.722652 2.162547 2.909534 3.054943 3.402703 8 H 3.376008 2.384260 3.621990 3.897525 4.055654 9 C 3.065431 2.903359 2.149360 2.724124 3.899078 10 H 3.893874 3.582825 2.384780 3.388004 4.834400 11 H 3.381564 3.796087 1.103016 2.162670 4.295378 12 H 2.160894 1.102750 3.795884 3.382626 2.497216 13 C 2.881245 2.520879 1.492892 2.492549 3.976333 14 H 3.838040 3.311418 2.150182 3.391215 4.937734 15 H 3.427009 3.233467 2.122313 2.956184 4.449700 16 C 2.501773 1.492708 2.519932 2.898073 3.479780 17 H 3.382807 2.149726 3.265147 3.815791 4.304503 18 H 3.018813 2.128424 3.288654 3.518745 3.855207 19 O 3.386143 3.754895 3.699428 3.346996 3.570660 20 C 2.942605 2.865910 3.756731 3.412148 3.157372 21 O 3.521887 3.422242 4.831792 4.280232 3.395698 22 C 3.457468 3.788741 2.815665 2.935636 3.992478 23 O 4.331233 4.860157 3.354123 3.516847 4.805465 6 7 8 9 10 6 H 0.000000 7 C 3.871231 0.000000 8 H 4.819479 1.093191 0.000000 9 C 3.405189 1.405926 2.235389 0.000000 10 H 4.084907 2.232344 2.698700 1.094077 0.000000 11 H 2.504242 3.661122 4.414929 2.550804 2.491469 12 H 4.292263 2.563750 2.470002 3.659236 4.374746 13 C 3.471689 3.103471 3.369336 2.704795 2.613592 14 H 4.307318 3.292312 3.400649 2.705948 2.177348 15 H 3.796447 4.192530 4.432029 3.776554 3.629945 16 C 3.995561 2.698695 2.629071 3.042097 3.258728 17 H 4.912025 2.639263 2.148258 3.144795 3.187001 18 H 4.557606 3.766957 3.607004 4.150742 4.328884 19 O 3.494121 2.360676 3.341342 2.359751 3.346129 20 C 3.909266 1.491259 2.248837 2.329932 3.351435 21 O 4.703294 2.506188 2.929308 3.538537 4.538096 22 C 3.142005 2.330179 3.348173 1.490446 2.252894 23 O 3.393883 3.538406 4.534851 2.504167 2.933349 11 12 13 14 15 11 H 0.000000 12 H 4.879607 0.000000 13 C 2.211191 3.516109 0.000000 14 H 2.483292 4.202352 1.121968 0.000000 15 H 2.610472 4.193315 1.125619 1.808733 0.000000 16 C 3.508829 2.213677 1.526168 2.179647 2.173678 17 H 4.140228 2.507522 2.182949 2.293378 2.932309 18 H 4.244630 2.589480 2.173583 2.880458 2.267001 19 O 4.076095 4.162149 4.676244 4.978393 5.645331 20 C 4.438025 3.004509 4.331132 4.669728 5.350665 21 O 5.580874 3.180450 5.328575 5.737780 6.301168 22 C 2.925114 4.487170 3.879345 4.015094 4.829411 23 O 3.066709 5.630363 4.594979 4.670209 5.412179 16 17 18 19 20 16 C 0.000000 17 H 1.122595 0.000000 18 H 1.125739 1.800691 0.000000 19 O 4.676114 4.915867 5.680406 0.000000 20 C 3.899305 3.993678 4.863043 1.409548 0.000000 21 O 4.647212 4.703508 5.476660 2.235761 1.220661 22 C 4.295120 4.550820 5.352185 1.408872 2.280760 23 O 5.278133 5.599824 6.296718 2.236687 3.409440 21 22 23 21 O 0.000000 22 C 3.408407 0.000000 23 O 4.441852 1.220643 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 -0.902731 0.730045 1.437738 2 6 0 -1.325587 1.363018 0.274008 3 6 0 -1.286864 -1.339932 0.326645 4 6 0 -0.873941 -0.655907 1.462737 5 1 0 -0.447789 1.308804 2.256519 6 1 0 -0.387352 -1.187087 2.295207 7 6 0 0.285845 0.709662 -1.011691 8 1 0 -0.124980 1.363024 -1.785904 9 6 0 0.268353 -0.696154 -1.009992 10 1 0 -0.171656 -1.335268 -1.781309 11 1 0 -1.120607 -2.427434 0.247012 12 1 0 -1.185043 2.451003 0.161781 13 6 0 -2.388878 -0.783056 -0.512510 14 1 0 -2.332932 -1.212353 -1.547588 15 1 0 -3.362136 -1.125832 -0.062741 16 6 0 -2.378315 0.741469 -0.582507 17 1 0 -2.249557 1.077400 -1.645894 18 1 0 -3.377431 1.133913 -0.243327 19 8 0 2.166121 -0.016818 0.216957 20 6 0 1.485602 1.132468 -0.233442 21 8 0 1.984451 2.206255 0.063449 22 6 0 1.463850 -1.148167 -0.243244 23 8 0 1.933863 -2.235294 0.052069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544344 0.8532897 0.6496999 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 468.3352700849 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999207 -0.038123 0.005379 0.010123 Ang= -4.56 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) = -0.510168155185E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9989 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 0.001978007 0.009840233 0.003502646 2 6 -0.001432043 0.002723389 -0.004875364 3 6 -0.003182888 -0.005252586 -0.006658260 4 6 0.002427123 -0.007835869 0.004909602 5 1 -0.000001603 0.000542197 0.000156160 6 1 -0.000054785 -0.000512454 0.000243929 7 6 0.000311369 0.004623379 0.002267931 8 1 0.000839095 -0.000128409 -0.000573574 9 6 0.000414576 -0.004513940 0.000449021 10 1 0.001226124 0.000242618 -0.000228509 11 1 0.000223671 0.000095674 -0.000062697 12 1 -0.000341497 -0.000097226 -0.000314056 13 6 0.001127524 0.002442225 0.000768802 14 1 -0.001291251 -0.000082255 0.000015438 15 1 0.000069897 -0.000020226 -0.000638905 16 6 -0.000098507 -0.001324604 0.001471117 17 1 -0.000879883 -0.000285813 -0.000107845 18 1 0.000359054 -0.000193859 0.000295494 19 8 0.000087054 0.000091159 0.000107686 20 6 -0.000204380 -0.000707609 -0.000986025 21 8 -0.000642150 -0.000886081 0.000024389 22 6 -0.001058406 0.000567920 0.000520064 23 8 0.000123899 0.000672135 -0.000287042 ------------------------------------------------------------------- Cartesian Forces: Max 0.009840233 RMS 0.002379334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009700401 RMS 0.001175811 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05895 0.00132 0.00466 0.00921 0.00949 Eigenvalues --- 0.01118 0.01315 0.01427 0.01905 0.02249 Eigenvalues --- 0.02526 0.02653 0.02809 0.03295 0.03604 Eigenvalues --- 0.03698 0.03765 0.04145 0.04198 0.04370 Eigenvalues --- 0.04542 0.04592 0.04927 0.05292 0.06283 Eigenvalues --- 0.06460 0.07316 0.07601 0.08095 0.08143 Eigenvalues --- 0.08830 0.09624 0.09876 0.10288 0.12285 Eigenvalues --- 0.13523 0.15659 0.16932 0.18047 0.28113 Eigenvalues --- 0.31680 0.32336 0.32443 0.33161 0.36985 Eigenvalues --- 0.37823 0.39534 0.39762 0.40314 0.40908 Eigenvalues --- 0.41680 0.41862 0.42490 0.43497 0.44559 Eigenvalues --- 0.45402 0.49102 0.49461 0.54758 0.61438 Eigenvalues --- 0.73084 1.19504 1.20728 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D34 1 0.55904 0.55563 0.14616 -0.13768 0.13322 D60 D3 D64 D33 D20 1 -0.13265 -0.12570 -0.12526 0.12343 0.12223 RFO step: Lambda0=1.564856710D-05 Lambda=-1.09460859D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03191679 RMS(Int)= 0.00048304 Iteration 2 RMS(Cart)= 0.00064602 RMS(Int)= 0.00011365 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62783 0.00324 0.00000 0.00520 0.00519 2.63302 R2 2.62006 0.00970 0.00000 0.02474 0.02469 2.64475 R3 2.08070 0.00040 0.00000 -0.00089 -0.00089 2.07982 R4 4.08662 0.00018 0.00000 0.00785 0.00786 4.09448 R5 2.08390 -0.00012 0.00000 -0.00077 -0.00077 2.08313 R6 2.82081 0.00061 0.00000 -0.00456 -0.00462 2.81619 R7 2.62468 0.00565 0.00000 0.01047 0.01044 2.63512 R8 4.06170 0.00039 0.00000 0.01932 0.01936 4.08106 R9 2.08440 -0.00005 0.00000 -0.00121 -0.00121 2.08319 R10 2.82116 0.00095 0.00000 -0.00528 -0.00525 2.81591 R11 2.08035 0.00042 0.00000 -0.00063 -0.00063 2.07973 R12 2.06583 0.00003 0.00000 -0.00053 -0.00053 2.06530 R13 2.65681 0.00330 0.00000 0.00455 0.00456 2.66137 R14 2.81807 -0.00173 0.00000 -0.00347 -0.00351 2.81456 R15 2.06751 -0.00044 0.00000 -0.00197 -0.00197 2.06553 R16 2.81654 -0.00108 0.00000 -0.00173 -0.00174 2.81480 R17 2.12021 -0.00009 0.00000 0.00060 0.00060 2.12081 R18 2.12711 -0.00029 0.00000 0.00128 0.00128 2.12839 R19 2.88404 0.00061 0.00000 -0.00682 -0.00685 2.87719 R20 2.12140 -0.00012 0.00000 -0.00016 -0.00016 2.12124 R21 2.12734 -0.00031 0.00000 0.00080 0.00080 2.12813 R22 2.66366 0.00041 0.00000 -0.00117 -0.00113 2.66253 R23 2.66238 0.00050 0.00000 0.00015 0.00021 2.66259 R24 2.30672 -0.00103 0.00000 -0.00030 -0.00030 2.30641 R25 2.30668 -0.00062 0.00000 -0.00012 -0.00012 2.30656 A1 2.06737 -0.00127 0.00000 -0.00450 -0.00468 2.06269 A2 2.10447 0.00025 0.00000 0.00309 0.00317 2.10764 A3 2.09838 0.00105 0.00000 0.00192 0.00200 2.10038 A4 1.70462 -0.00062 0.00000 -0.02046 -0.02048 1.68415 A5 2.08921 -0.00060 0.00000 0.00599 0.00583 2.09504 A6 2.10031 -0.00013 0.00000 -0.00621 -0.00604 2.09427 A7 1.71389 0.00041 0.00000 -0.00556 -0.00539 1.70850 A8 1.62941 0.00048 0.00000 0.02568 0.02541 1.65482 A9 2.02896 0.00064 0.00000 0.00059 0.00064 2.02960 A10 1.71737 -0.00100 0.00000 -0.02821 -0.02827 1.68910 A11 2.09417 -0.00047 0.00000 -0.00068 -0.00085 2.09332 A12 2.08924 -0.00062 0.00000 0.00037 0.00037 2.08961 A13 1.71262 0.00034 0.00000 -0.00260 -0.00258 1.71004 A14 1.64370 0.00067 0.00000 0.01710 0.01700 1.66070 A15 2.02468 0.00111 0.00000 0.00648 0.00651 2.03118 A16 2.06165 -0.00109 0.00000 0.00148 0.00128 2.06293 A17 2.10034 0.00089 0.00000 -0.00037 -0.00028 2.10006 A18 2.10867 0.00020 0.00000 -0.00140 -0.00130 2.10738 A19 1.53124 0.00014 0.00000 0.01159 0.01178 1.54302 A20 1.86723 0.00082 0.00000 0.00862 0.00832 1.87555 A21 1.77580 -0.00033 0.00000 -0.02434 -0.02423 1.75156 A22 2.20657 -0.00091 0.00000 -0.00405 -0.00417 2.20240 A23 2.09727 0.00070 0.00000 0.00543 0.00549 2.10277 A24 1.86803 -0.00010 0.00000 -0.00052 -0.00045 1.86759 A25 1.88520 0.00047 0.00000 -0.00458 -0.00484 1.88036 A26 1.54324 0.00013 0.00000 0.00640 0.00645 1.54969 A27 1.74125 -0.00007 0.00000 0.00092 0.00111 1.74235 A28 2.19971 -0.00072 0.00000 0.00094 0.00099 2.20070 A29 1.86909 -0.00021 0.00000 -0.00171 -0.00175 1.86734 A30 2.10378 0.00071 0.00000 -0.00081 -0.00081 2.10297 A31 1.91668 0.00036 0.00000 0.00795 0.00811 1.92480 A32 1.87555 -0.00033 0.00000 -0.00241 -0.00238 1.87317 A33 1.97500 0.00100 0.00000 0.00742 0.00701 1.98201 A34 1.87049 -0.00032 0.00000 -0.01387 -0.01392 1.85657 A35 1.91724 -0.00086 0.00000 0.00182 0.00170 1.91895 A36 1.90552 0.00009 0.00000 -0.00231 -0.00207 1.90345 A37 1.97633 0.00178 0.00000 0.00796 0.00752 1.98384 A38 1.91563 0.00017 0.00000 0.00608 0.00611 1.92175 A39 1.88376 -0.00087 0.00000 -0.00837 -0.00813 1.87563 A40 1.92108 -0.00150 0.00000 -0.00320 -0.00314 1.91794 A41 1.90527 0.00014 0.00000 -0.00235 -0.00219 1.90308 A42 1.85759 0.00020 0.00000 -0.00081 -0.00087 1.85672 A43 1.88569 0.00058 0.00000 -0.00146 -0.00142 1.88427 A44 1.90075 -0.00002 0.00000 0.00208 0.00200 1.90276 A45 2.35340 -0.00001 0.00000 -0.00175 -0.00174 2.35166 A46 2.02888 0.00002 0.00000 -0.00016 -0.00015 2.02873 A47 1.90110 -0.00026 0.00000 0.00172 0.00169 1.90278 A48 2.35099 0.00041 0.00000 0.00111 0.00112 2.35210 A49 2.03110 -0.00015 0.00000 -0.00283 -0.00283 2.02827 D1 -1.13183 -0.00033 0.00000 -0.01871 -0.01851 -1.15034 D2 -2.94753 -0.00026 0.00000 -0.00109 -0.00097 -2.94850 D3 0.58678 -0.00016 0.00000 -0.00231 -0.00236 0.58442 D4 1.83784 -0.00006 0.00000 -0.01520 -0.01508 1.82276 D5 0.02215 0.00001 0.00000 0.00243 0.00246 0.02461 D6 -2.72673 0.00011 0.00000 0.00121 0.00107 -2.72566 D7 -0.01446 0.00018 0.00000 0.01314 0.01307 -0.00139 D8 2.95914 0.00017 0.00000 0.01107 0.01100 2.97014 D9 -2.98475 -0.00001 0.00000 0.00951 0.00953 -2.97522 D10 -0.01115 -0.00001 0.00000 0.00745 0.00746 -0.00369 D11 -3.03142 0.00085 0.00000 -0.00924 -0.00924 -3.04066 D12 1.02582 0.00161 0.00000 -0.01065 -0.01074 1.01508 D13 -0.93076 0.00157 0.00000 -0.00300 -0.00304 -0.93380 D14 -0.90846 0.00017 0.00000 -0.00954 -0.00942 -0.91788 D15 -3.13440 0.00093 0.00000 -0.01095 -0.01092 3.13786 D16 1.19220 0.00089 0.00000 -0.00330 -0.00322 1.18898 D17 1.13594 0.00098 0.00000 -0.00479 -0.00462 1.13132 D18 -1.09001 0.00174 0.00000 -0.00620 -0.00612 -1.09612 D19 -3.04659 0.00170 0.00000 0.00145 0.00158 -3.04501 D20 -0.51486 -0.00096 0.00000 -0.03374 -0.03368 -0.54854 D21 -2.66925 -0.00041 0.00000 -0.03983 -0.03967 -2.70892 D22 1.59626 -0.00025 0.00000 -0.03746 -0.03735 1.55891 D23 1.24629 -0.00141 0.00000 -0.04318 -0.04338 1.20290 D24 -0.90810 -0.00086 0.00000 -0.04927 -0.04938 -0.95747 D25 -2.92578 -0.00070 0.00000 -0.04690 -0.04705 -2.97283 D26 3.00642 -0.00060 0.00000 -0.03617 -0.03622 2.97020 D27 0.85204 -0.00005 0.00000 -0.04225 -0.04221 0.80983 D28 -1.16564 0.00010 0.00000 -0.03988 -0.03989 -1.20553 D29 1.13987 0.00016 0.00000 0.01151 0.01138 1.15126 D30 -1.83289 0.00009 0.00000 0.01348 0.01336 -1.81953 D31 2.96351 -0.00021 0.00000 -0.00969 -0.00964 2.95387 D32 -0.00926 -0.00028 0.00000 -0.00772 -0.00766 -0.01692 D33 -0.60073 0.00012 0.00000 0.00833 0.00834 -0.59238 D34 2.70969 0.00006 0.00000 0.01030 0.01032 2.72001 D35 -0.95900 -0.00132 0.00000 -0.03660 -0.03643 -0.99543 D36 3.09750 -0.00069 0.00000 -0.03911 -0.03894 3.05856 D37 0.99032 -0.00143 0.00000 -0.03953 -0.03940 0.95092 D38 -3.09008 -0.00066 0.00000 -0.02783 -0.02786 -3.11794 D39 0.96642 -0.00003 0.00000 -0.03035 -0.03038 0.93605 D40 -1.14075 -0.00077 0.00000 -0.03076 -0.03084 -1.17159 D41 1.15049 -0.00198 0.00000 -0.03742 -0.03752 1.11297 D42 -1.07619 -0.00135 0.00000 -0.03994 -0.04004 -1.11623 D43 3.09982 -0.00209 0.00000 -0.04036 -0.04049 3.05932 D44 2.76617 0.00017 0.00000 -0.02559 -0.02556 2.74060 D45 -1.48803 -0.00021 0.00000 -0.03921 -0.03915 -1.52718 D46 0.61692 0.00031 0.00000 -0.03915 -0.03903 0.57789 D47 0.98353 0.00106 0.00000 -0.00296 -0.00279 0.98074 D48 3.01252 0.00068 0.00000 -0.01657 -0.01638 2.99614 D49 -1.16571 0.00119 0.00000 -0.01652 -0.01626 -1.18197 D50 -0.78181 0.00014 0.00000 -0.00989 -0.00987 -0.79168 D51 1.24718 -0.00023 0.00000 -0.02350 -0.02346 1.22372 D52 -2.93105 0.00028 0.00000 -0.02344 -0.02334 -2.95440 D53 -0.04094 0.00025 0.00000 0.02994 0.03006 -0.01089 D54 1.73196 0.00045 0.00000 0.03519 0.03517 1.76713 D55 -1.90241 0.00023 0.00000 0.03156 0.03157 -1.87084 D56 -1.78665 -0.00019 0.00000 0.00952 0.00968 -1.77696 D57 -0.01374 0.00001 0.00000 0.01477 0.01479 0.00105 D58 2.63507 -0.00022 0.00000 0.01113 0.01119 2.64626 D59 1.85155 0.00019 0.00000 0.00591 0.00602 1.85757 D60 -2.65874 0.00039 0.00000 0.01116 0.01113 -2.64760 D61 -0.00992 0.00017 0.00000 0.00753 0.00753 -0.00239 D62 1.95848 0.00040 0.00000 -0.00563 -0.00577 1.95271 D63 -1.20335 0.00048 0.00000 0.00556 0.00544 -1.19791 D64 -2.67971 0.00055 0.00000 -0.00510 -0.00509 -2.68480 D65 0.44164 0.00063 0.00000 0.00608 0.00612 0.44776 D66 0.00250 -0.00033 0.00000 -0.00485 -0.00484 -0.00233 D67 3.12385 -0.00025 0.00000 0.00634 0.00637 3.13023 D68 -1.94764 -0.00038 0.00000 -0.00270 -0.00251 -1.95015 D69 1.19373 -0.00002 0.00000 0.00622 0.00638 1.20010 D70 0.01427 0.00004 0.00000 -0.00786 -0.00790 0.00638 D71 -3.12755 0.00040 0.00000 0.00106 0.00100 -3.12655 D72 2.69562 -0.00064 0.00000 -0.01064 -0.01062 2.68500 D73 -0.44621 -0.00028 0.00000 -0.00172 -0.00173 -0.44793 D74 -0.06678 0.00006 0.00000 0.04740 0.04759 -0.01919 D75 2.08460 0.00043 0.00000 0.05864 0.05865 2.14326 D76 -2.16571 -0.00010 0.00000 0.05447 0.05456 -2.11115 D77 -2.21572 -0.00048 0.00000 0.03045 0.03064 -2.18508 D78 -0.06433 -0.00011 0.00000 0.04169 0.04170 -0.02263 D79 1.96854 -0.00064 0.00000 0.03752 0.03760 2.00615 D80 2.02106 0.00035 0.00000 0.04754 0.04766 2.06873 D81 -2.11073 0.00072 0.00000 0.05877 0.05872 -2.05201 D82 -0.07786 0.00019 0.00000 0.05460 0.05463 -0.02324 D83 0.00648 0.00036 0.00000 -0.00011 -0.00015 0.00634 D84 -3.11911 0.00029 0.00000 -0.00893 -0.00899 -3.12810 D85 -0.01267 -0.00026 0.00000 0.00478 0.00483 -0.00783 D86 3.12911 -0.00054 0.00000 -0.00230 -0.00220 3.12691 Item Value Threshold Converged? Maximum Force 0.009700 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.149323 0.001800 NO RMS Displacement 0.031888 0.001200 NO Predicted change in Energy=-5.747853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940511 0.703707 1.429084 2 6 0 -1.348455 1.359609 0.269449 3 6 0 -1.336942 -1.356865 0.269615 4 6 0 -0.933610 -0.695819 1.429278 5 1 0 -0.484921 1.262069 2.260932 6 1 0 -0.469405 -1.249083 2.259707 7 6 0 0.302364 0.708779 -0.973866 8 1 0 -0.077702 1.358897 -1.765916 9 6 0 0.297202 -0.699537 -0.979942 10 1 0 -0.087269 -1.338562 -1.779035 11 1 0 -1.177052 -2.443182 0.171699 12 1 0 -1.195421 2.446498 0.167385 13 6 0 -2.404953 -0.765225 -0.584643 14 1 0 -2.325141 -1.155978 -1.633675 15 1 0 -3.393510 -1.128018 -0.185041 16 6 0 -2.401743 0.757274 -0.595807 17 1 0 -2.296477 1.131236 -1.648947 18 1 0 -3.397711 1.129465 -0.224650 19 8 0 2.119162 -0.007533 0.351805 20 6 0 1.455310 1.136515 -0.133580 21 8 0 1.924244 2.213604 0.197482 22 6 0 1.449138 -1.142633 -0.146037 23 8 0 1.913439 -2.225584 0.172483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393334 0.000000 3 C 2.397391 2.716498 0.000000 4 C 1.399543 2.396265 1.394445 0.000000 5 H 1.100591 2.172834 3.398544 2.174005 0.000000 6 H 2.173767 3.396930 2.173639 1.100545 2.511200 7 C 2.705352 2.166705 2.915553 3.045592 3.374887 8 H 3.373684 2.399484 3.620005 3.894060 4.048544 9 C 3.050317 2.917061 2.159606 2.705412 3.868188 10 H 3.897552 3.614830 2.399788 3.379746 4.821072 11 H 3.397040 3.807906 1.102378 2.166575 4.309620 12 H 2.166606 1.102344 3.807367 3.396332 2.508111 13 C 2.890925 2.522019 1.490114 2.495104 3.986695 14 H 3.841370 3.302116 2.153927 3.395554 4.939770 15 H 3.460899 3.252246 2.118621 2.973875 4.489453 16 C 2.497649 1.490265 2.520384 2.892726 3.477065 17 H 3.390531 2.152009 3.285153 3.830275 4.311149 18 H 2.992314 2.120508 3.266941 3.484097 3.831455 19 O 3.320842 3.728301 3.711080 3.309699 3.469569 20 C 2.892957 2.841355 3.765127 3.392184 3.084469 21 O 3.464599 3.383052 4.836195 4.260210 3.311694 22 C 3.405936 3.776291 2.825050 2.891150 3.913653 23 O 4.278413 4.847985 3.365870 3.467766 4.719902 6 7 8 9 10 6 H 0.000000 7 C 3.858088 0.000000 8 H 4.812550 1.092908 0.000000 9 C 3.374169 1.408338 2.235053 0.000000 10 H 4.057767 2.234214 2.697508 1.093033 0.000000 11 H 2.507272 3.665493 4.406668 2.557342 2.492624 12 H 4.308390 2.562319 2.483913 3.666308 4.398093 13 C 3.474304 3.107047 3.365025 2.731706 2.669634 14 H 4.314029 3.288837 3.375362 2.740874 2.250009 15 H 3.813377 4.201850 4.436045 3.799581 3.676462 16 C 3.989155 2.730837 2.670631 3.090981 3.339063 17 H 4.927645 2.718120 2.233489 3.244452 3.316236 18 H 4.517134 3.798533 3.667506 4.191432 4.412062 19 O 3.447060 2.360353 3.343365 2.360500 3.343719 20 C 3.888886 1.489404 2.250356 2.329942 3.348593 21 O 4.687486 2.503408 2.931424 3.538358 4.535491 22 C 3.078920 2.329833 3.348568 1.489526 2.250693 23 O 3.314815 3.538384 4.535476 2.503821 2.932245 11 12 13 14 15 11 H 0.000000 12 H 4.889716 0.000000 13 C 2.212540 3.513356 0.000000 14 H 2.496873 4.183051 1.122286 0.000000 15 H 2.601847 4.211052 1.126298 1.800203 0.000000 16 C 3.511673 2.211595 1.522543 2.177974 2.169483 17 H 4.164652 2.498259 2.177400 2.287444 2.907014 18 H 4.225189 2.595833 2.169104 2.891195 2.257834 19 O 4.102420 4.128285 4.681736 5.001289 5.650951 20 C 4.453847 2.972038 4.326857 4.668792 5.351804 21 O 5.595029 3.128491 5.312916 5.724027 6.292159 22 C 2.947754 4.469205 3.897285 4.056899 4.842827 23 O 3.098141 5.611896 4.621081 4.729886 5.431038 16 17 18 19 20 16 C 0.000000 17 H 1.122512 0.000000 18 H 1.126160 1.800373 0.000000 19 O 4.682038 4.979726 5.662240 0.000000 20 C 3.903118 4.046266 4.853880 1.408952 0.000000 21 O 4.632965 4.732368 5.447638 2.235007 1.220500 22 C 4.317549 4.632370 5.353556 1.408983 2.279191 23 O 5.301745 5.684121 6.294631 2.234777 3.406944 21 22 23 21 O 0.000000 22 C 3.407060 0.000000 23 O 4.439271 1.220578 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 -0.849714 0.711498 1.431276 2 6 0 -1.311895 1.360815 0.288404 3 6 0 -1.297295 -1.355608 0.302458 4 6 0 -0.841218 -0.688000 1.438580 5 1 0 -0.356566 1.274714 2.238056 6 1 0 -0.338265 -1.236394 2.249445 7 6 0 0.280053 0.704804 -1.026877 8 1 0 -0.137178 1.350331 -1.803833 9 6 0 0.276218 -0.703528 -1.025228 10 1 0 -0.144273 -1.347167 -1.802168 11 1 0 -1.140894 -2.442290 0.202981 12 1 0 -1.165011 2.447277 0.173563 13 6 0 -2.404552 -0.769503 -0.504328 14 1 0 -2.373170 -1.165799 -1.553847 15 1 0 -3.373041 -1.131031 -0.057257 16 6 0 -2.403598 0.752916 -0.523713 17 1 0 -2.347851 1.121324 -1.582580 18 1 0 -3.381650 1.126203 -0.108614 19 8 0 2.157354 -0.002778 0.216640 20 6 0 1.470344 1.138062 -0.243411 21 8 0 1.952941 2.217325 0.059758 22 6 0 1.466195 -1.141126 -0.243464 23 8 0 1.946038 -2.221940 0.058861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580273 0.8573752 0.6503027 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 468.5418278125 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003348 -0.004208 -0.001544 Ang= -0.64 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) = -0.514835033379E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9989 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 -0.000419863 -0.002130527 -0.000742696 2 6 0.000644028 -0.000727754 0.000633366 3 6 0.000529552 0.000878370 0.001652141 4 6 -0.000315279 0.001727823 -0.001173090 5 1 0.000029033 -0.000125072 -0.000089346 6 1 -0.000044113 0.000088692 -0.000049280 7 6 0.000048620 -0.000019885 -0.000095791 8 1 -0.000041336 -0.000025968 0.000043877 9 6 0.000309730 0.000049869 -0.000188003 10 1 -0.000149888 -0.000008216 0.000110004 11 1 -0.000048511 0.000063043 -0.000040114 12 1 -0.000139494 -0.000038796 0.000143787 13 6 -0.000174314 -0.000217082 -0.000020558 14 1 0.000338915 -0.000048573 0.000030274 15 1 -0.000078576 0.000003825 -0.000040370 16 6 -0.000185634 0.000351601 -0.000176560 17 1 0.000110322 0.000106581 0.000014445 18 1 -0.000000561 0.000039648 0.000056460 19 8 -0.000085269 -0.000015697 -0.000021949 20 6 -0.000386493 -0.000100594 -0.000059253 21 8 0.000135398 0.000075706 -0.000003792 22 6 -0.000072346 0.000055267 0.000092068 23 8 -0.000003921 0.000017739 -0.000075618 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130527 RMS 0.000478001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002122315 RMS 0.000242950 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05899 -0.00009 0.00466 0.00909 0.00954 Eigenvalues --- 0.01116 0.01321 0.01399 0.01926 0.02250 Eigenvalues --- 0.02502 0.02655 0.02813 0.03305 0.03612 Eigenvalues --- 0.03706 0.03771 0.04145 0.04199 0.04374 Eigenvalues --- 0.04543 0.04593 0.04929 0.05297 0.06319 Eigenvalues --- 0.06463 0.07316 0.07595 0.08098 0.08147 Eigenvalues --- 0.08858 0.09628 0.09880 0.10337 0.12285 Eigenvalues --- 0.13528 0.15662 0.16931 0.18065 0.28135 Eigenvalues --- 0.31711 0.32336 0.32444 0.33164 0.37090 Eigenvalues --- 0.37858 0.39538 0.39772 0.40331 0.40911 Eigenvalues --- 0.41685 0.41861 0.42493 0.43500 0.44568 Eigenvalues --- 0.45495 0.49104 0.49471 0.54759 0.61702 Eigenvalues --- 0.73125 1.19504 1.20727 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D60 1 0.56100 0.55477 0.14580 -0.13518 -0.13266 D34 D64 D3 D33 D20 1 0.13129 -0.12571 -0.12467 0.12352 0.12150 RFO step: Lambda0=5.165712027D-08 Lambda=-2.47500047D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11026667 RMS(Int)= 0.01226674 Iteration 2 RMS(Cart)= 0.01208938 RMS(Int)= 0.00157705 Iteration 3 RMS(Cart)= 0.00017462 RMS(Int)= 0.00156765 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00156765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63302 -0.00070 0.00000 -0.00330 -0.00264 2.63038 R2 2.64475 -0.00212 0.00000 -0.01780 -0.01644 2.62832 R3 2.07982 -0.00012 0.00000 -0.00006 -0.00006 2.07976 R4 4.09448 -0.00018 0.00000 -0.01158 -0.01192 4.08256 R5 2.08313 -0.00007 0.00000 -0.00032 -0.00032 2.08281 R6 2.81619 -0.00023 0.00000 -0.00022 -0.00010 2.81610 R7 2.63512 -0.00131 0.00000 -0.01179 -0.01118 2.62394 R8 4.08106 -0.00007 0.00000 0.00972 0.00935 4.09041 R9 2.08319 -0.00007 0.00000 0.00038 0.00038 2.08357 R10 2.81591 -0.00007 0.00000 0.00308 0.00274 2.81865 R11 2.07973 -0.00010 0.00000 0.00086 0.00086 2.08059 R12 2.06530 -0.00003 0.00000 -0.00103 -0.00103 2.06427 R13 2.66137 -0.00022 0.00000 -0.00073 -0.00268 2.65870 R14 2.81456 -0.00018 0.00000 -0.00560 -0.00572 2.80884 R15 2.06553 -0.00002 0.00000 -0.00021 -0.00021 2.06532 R16 2.81480 -0.00010 0.00000 0.00177 0.00139 2.81619 R17 2.12081 0.00001 0.00000 0.00213 0.00213 2.12294 R18 2.12839 0.00005 0.00000 -0.00160 -0.00160 2.12679 R19 2.87719 -0.00009 0.00000 0.00329 0.00309 2.88028 R20 2.12124 0.00003 0.00000 -0.00233 -0.00233 2.11891 R21 2.12813 0.00003 0.00000 0.00157 0.00157 2.12971 R22 2.66253 -0.00013 0.00000 0.00108 0.00186 2.66439 R23 2.66259 -0.00020 0.00000 -0.00124 -0.00063 2.66196 R24 2.30641 0.00012 0.00000 0.00074 0.00074 2.30715 R25 2.30656 -0.00004 0.00000 -0.00030 -0.00030 2.30626 A1 2.06269 0.00034 0.00000 -0.00005 -0.00190 2.06079 A2 2.10764 -0.00010 0.00000 0.00121 0.00214 2.10978 A3 2.10038 -0.00023 0.00000 -0.00048 0.00036 2.10074 A4 1.68415 -0.00002 0.00000 0.02629 0.02610 1.71024 A5 2.09504 0.00015 0.00000 0.00105 0.00157 2.09660 A6 2.09427 0.00000 0.00000 -0.01777 -0.02003 2.07424 A7 1.70850 -0.00007 0.00000 -0.00721 -0.00593 1.70257 A8 1.65482 0.00014 0.00000 0.01016 0.00899 1.66381 A9 2.02960 -0.00017 0.00000 0.00531 0.00667 2.03627 A10 1.68910 0.00007 0.00000 -0.01624 -0.01622 1.67288 A11 2.09332 0.00011 0.00000 0.00060 0.00102 2.09433 A12 2.08961 0.00006 0.00000 0.02855 0.02636 2.11596 A13 1.71004 -0.00010 0.00000 0.00505 0.00635 1.71639 A14 1.66070 0.00000 0.00000 -0.02336 -0.02503 1.63568 A15 2.03118 -0.00016 0.00000 -0.01545 -0.01413 2.01705 A16 2.06293 0.00026 0.00000 0.00360 0.00163 2.06456 A17 2.10006 -0.00017 0.00000 0.00000 0.00091 2.10097 A18 2.10738 -0.00008 0.00000 -0.00263 -0.00168 2.10570 A19 1.54302 0.00006 0.00000 0.02321 0.02493 1.56795 A20 1.87555 -0.00019 0.00000 0.01962 0.01427 1.88982 A21 1.75156 0.00002 0.00000 -0.07464 -0.07148 1.68008 A22 2.20240 0.00018 0.00000 -0.00384 -0.00407 2.19833 A23 2.10277 -0.00009 0.00000 0.01261 0.01271 2.11548 A24 1.86759 -0.00004 0.00000 0.00362 0.00370 1.87129 A25 1.88036 -0.00017 0.00000 -0.02233 -0.02736 1.85300 A26 1.54969 0.00008 0.00000 -0.01394 -0.01162 1.53807 A27 1.74235 -0.00004 0.00000 0.05543 0.05763 1.79999 A28 2.20070 0.00012 0.00000 0.00649 0.00610 2.20680 A29 1.86734 0.00001 0.00000 -0.00308 -0.00220 1.86515 A30 2.10297 -0.00007 0.00000 -0.01064 -0.01092 2.09205 A31 1.92480 -0.00013 0.00000 -0.01947 -0.01756 1.90723 A32 1.87317 0.00011 0.00000 0.01437 0.01700 1.89018 A33 1.98201 -0.00016 0.00000 0.00269 -0.00473 1.97728 A34 1.85657 0.00004 0.00000 -0.00014 -0.00118 1.85539 A35 1.91895 0.00023 0.00000 0.00235 0.00423 1.92318 A36 1.90345 -0.00007 0.00000 0.00054 0.00288 1.90633 A37 1.98384 -0.00041 0.00000 -0.00875 -0.01615 1.96769 A38 1.92175 -0.00006 0.00000 0.00675 0.00962 1.93137 A39 1.87563 0.00017 0.00000 -0.01129 -0.00969 1.86594 A40 1.91794 0.00036 0.00000 0.00930 0.01111 1.92905 A41 1.90308 -0.00001 0.00000 -0.00041 0.00197 1.90505 A42 1.85672 -0.00004 0.00000 0.00471 0.00362 1.86034 A43 1.88427 -0.00008 0.00000 -0.00025 -0.00012 1.88415 A44 1.90276 0.00008 0.00000 -0.00089 -0.00153 1.90122 A45 2.35166 0.00003 0.00000 0.00249 0.00280 2.35447 A46 2.02873 -0.00011 0.00000 -0.00158 -0.00125 2.02748 A47 1.90278 0.00003 0.00000 0.00070 -0.00031 1.90247 A48 2.35210 -0.00006 0.00000 -0.00128 -0.00080 2.35130 A49 2.02827 0.00002 0.00000 0.00053 0.00104 2.02930 D1 -1.15034 -0.00010 0.00000 0.00368 0.00559 -1.14476 D2 -2.94850 -0.00004 0.00000 -0.00435 -0.00412 -2.95262 D3 0.58442 0.00005 0.00000 0.02773 0.02706 0.61148 D4 1.82276 -0.00010 0.00000 0.00814 0.00971 1.83247 D5 0.02461 -0.00005 0.00000 0.00010 0.00000 0.02461 D6 -2.72566 0.00005 0.00000 0.03219 0.03118 -2.69448 D7 -0.00139 -0.00002 0.00000 0.03772 0.03795 0.03656 D8 2.97014 0.00003 0.00000 0.04384 0.04355 3.01370 D9 -2.97522 -0.00002 0.00000 0.03311 0.03367 -2.94156 D10 -0.00369 0.00003 0.00000 0.03924 0.03927 0.03558 D11 -3.04066 -0.00017 0.00000 -0.13281 -0.13342 3.10911 D12 1.01508 -0.00034 0.00000 -0.14150 -0.14222 0.87286 D13 -0.93380 -0.00025 0.00000 -0.12110 -0.12152 -1.05532 D14 -0.91788 -0.00003 0.00000 -0.12718 -0.12696 -1.04484 D15 3.13786 -0.00020 0.00000 -0.13587 -0.13576 3.00210 D16 1.18898 -0.00011 0.00000 -0.11547 -0.11506 1.07392 D17 1.13132 -0.00019 0.00000 -0.12092 -0.11935 1.01196 D18 -1.09612 -0.00037 0.00000 -0.12961 -0.12816 -1.22428 D19 -3.04501 -0.00027 0.00000 -0.10921 -0.10746 3.13072 D20 -0.54854 0.00018 0.00000 -0.16438 -0.16427 -0.71281 D21 -2.70892 0.00005 0.00000 -0.17541 -0.17434 -2.88327 D22 1.55891 0.00003 0.00000 -0.17826 -0.17822 1.38069 D23 1.20290 0.00024 0.00000 -0.13089 -0.13258 1.07033 D24 -0.95747 0.00011 0.00000 -0.14192 -0.14266 -1.10013 D25 -2.97283 0.00009 0.00000 -0.14477 -0.14653 -3.11936 D26 2.97020 0.00021 0.00000 -0.13278 -0.13331 2.83690 D27 0.80983 0.00007 0.00000 -0.14381 -0.14339 0.66644 D28 -1.20553 0.00005 0.00000 -0.14666 -0.14726 -1.35279 D29 1.15126 0.00008 0.00000 0.00167 -0.00053 1.15073 D30 -1.81953 0.00004 0.00000 -0.00475 -0.00641 -1.82595 D31 2.95387 0.00003 0.00000 -0.00227 -0.00281 2.95106 D32 -0.01692 -0.00001 0.00000 -0.00870 -0.00869 -0.02561 D33 -0.59238 0.00003 0.00000 0.03252 0.03352 -0.55887 D34 2.72001 -0.00001 0.00000 0.02610 0.02763 2.74764 D35 -0.99543 0.00022 0.00000 -0.13547 -0.13484 -1.13027 D36 3.05856 0.00009 0.00000 -0.13209 -0.13160 2.92695 D37 0.95092 0.00015 0.00000 -0.12297 -0.12296 0.82797 D38 -3.11794 0.00011 0.00000 -0.13337 -0.13344 3.03180 D39 0.93605 -0.00002 0.00000 -0.12999 -0.13021 0.80584 D40 -1.17159 0.00005 0.00000 -0.12088 -0.12156 -1.29315 D41 1.11297 0.00029 0.00000 -0.11362 -0.11499 0.99798 D42 -1.11623 0.00016 0.00000 -0.11025 -0.11175 -1.22798 D43 3.05932 0.00023 0.00000 -0.10113 -0.10310 2.95622 D44 2.74060 -0.00006 0.00000 -0.18235 -0.18393 2.55667 D45 -1.52718 -0.00003 0.00000 -0.18465 -0.18521 -1.71240 D46 0.57789 -0.00015 0.00000 -0.17236 -0.17272 0.40517 D47 0.98074 -0.00015 0.00000 -0.15512 -0.15439 0.82636 D48 2.99614 -0.00012 0.00000 -0.15742 -0.15567 2.84048 D49 -1.18197 -0.00024 0.00000 -0.14513 -0.14317 -1.32514 D50 -0.79168 -0.00001 0.00000 -0.14559 -0.14622 -0.93790 D51 1.22372 0.00003 0.00000 -0.14789 -0.14750 1.07622 D52 -2.95440 -0.00009 0.00000 -0.13561 -0.13500 -3.08939 D53 -0.01089 -0.00005 0.00000 0.15826 0.15745 0.14657 D54 1.76713 -0.00003 0.00000 0.12474 0.12282 1.88995 D55 -1.87084 0.00006 0.00000 0.10626 0.10493 -1.76592 D56 -1.77696 -0.00007 0.00000 0.11347 0.11461 -1.66235 D57 0.00105 -0.00004 0.00000 0.07995 0.07997 0.08103 D58 2.64626 0.00004 0.00000 0.06147 0.06209 2.70835 D59 1.85757 -0.00012 0.00000 0.08377 0.08428 1.94185 D60 -2.64760 -0.00010 0.00000 0.05025 0.04964 -2.59796 D61 -0.00239 -0.00001 0.00000 0.03177 0.03175 0.02936 D62 1.95271 -0.00016 0.00000 -0.03379 -0.03699 1.91572 D63 -1.19791 -0.00016 0.00000 -0.03107 -0.03375 -1.23167 D64 -2.68480 -0.00009 0.00000 -0.04855 -0.04871 -2.73351 D65 0.44776 -0.00009 0.00000 -0.04584 -0.04547 0.40229 D66 -0.00233 0.00005 0.00000 -0.02628 -0.02565 -0.02798 D67 3.13023 0.00005 0.00000 -0.02356 -0.02241 3.10782 D68 -1.95015 0.00016 0.00000 -0.02431 -0.02077 -1.97092 D69 1.20010 0.00014 0.00000 -0.01510 -0.01220 1.18791 D70 0.00638 -0.00003 0.00000 -0.02745 -0.02800 -0.02162 D71 -3.12655 -0.00006 0.00000 -0.01824 -0.01942 3.13721 D72 2.68500 0.00011 0.00000 -0.03900 -0.03889 2.64611 D73 -0.44793 0.00009 0.00000 -0.02979 -0.03031 -0.47824 D74 -0.01919 0.00004 0.00000 0.22385 0.22281 0.20362 D75 2.14326 -0.00005 0.00000 0.23350 0.23209 2.37535 D76 -2.11115 0.00009 0.00000 0.24417 0.24396 -1.86719 D77 -2.18508 0.00015 0.00000 0.24566 0.24600 -1.93908 D78 -0.02263 0.00006 0.00000 0.25531 0.25528 0.23265 D79 2.00615 0.00021 0.00000 0.26598 0.26715 2.27330 D80 2.06873 0.00002 0.00000 0.24419 0.24335 2.31208 D81 -2.05201 -0.00008 0.00000 0.25384 0.25263 -1.79938 D82 -0.02324 0.00007 0.00000 0.26451 0.26450 0.24127 D83 0.00634 -0.00007 0.00000 0.00897 0.00792 0.01426 D84 -3.12810 -0.00007 0.00000 0.00680 0.00534 -3.12276 D85 -0.00783 0.00007 0.00000 0.01088 0.01189 0.00406 D86 3.12691 0.00009 0.00000 0.00358 0.00509 3.13199 Item Value Threshold Converged? Maximum Force 0.002122 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.485534 0.001800 NO RMS Displacement 0.114552 0.001200 NO Predicted change in Energy=-3.045610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898710 0.654451 1.437858 2 6 0 -1.288058 1.343338 0.292722 3 6 0 -1.391293 -1.358830 0.255854 4 6 0 -0.974461 -0.734260 1.423837 5 1 0 -0.399411 1.176001 2.268473 6 1 0 -0.565280 -1.322631 2.259658 7 6 0 0.266179 0.632114 -1.028579 8 1 0 -0.175234 1.201885 -1.849415 9 6 0 0.320036 -0.770439 -0.931764 10 1 0 -0.005551 -1.486517 -1.690512 11 1 0 -1.291715 -2.451732 0.149420 12 1 0 -1.077574 2.420989 0.197024 13 6 0 -2.372816 -0.709564 -0.660570 14 1 0 -2.134452 -0.993913 -1.720941 15 1 0 -3.393019 -1.131512 -0.441975 16 6 0 -2.416458 0.807479 -0.519872 17 1 0 -2.443790 1.295309 -1.529099 18 1 0 -3.368416 1.102774 0.006139 19 8 0 2.106355 0.097311 0.344322 20 6 0 1.406579 1.171483 -0.242523 21 8 0 1.844550 2.288063 -0.014473 22 6 0 1.474332 -1.098829 -0.048225 23 8 0 1.968245 -2.133335 0.370422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391939 0.000000 3 C 2.386016 2.704391 0.000000 4 C 1.390846 2.386248 1.388531 0.000000 5 H 1.100562 2.172853 3.385238 2.166378 0.000000 6 H 2.166883 3.390963 2.167680 1.101002 2.504147 7 C 2.727779 2.160400 2.891512 3.069285 3.407253 8 H 3.410171 2.418085 3.531037 3.886077 4.124067 9 C 3.021715 2.924616 2.164553 2.688101 3.814151 10 H 3.894634 3.685935 2.392682 3.347214 4.787242 11 H 3.385690 3.797776 1.102578 2.162058 4.295002 12 H 2.166177 1.102177 3.793273 3.386931 2.510140 13 C 2.904639 2.509954 1.491566 2.510131 4.003621 14 H 3.771230 3.199057 2.143168 3.361938 4.861514 15 H 3.597918 3.330994 2.132029 3.080338 4.651111 16 C 2.481871 1.490215 2.519050 2.869550 3.461092 17 H 3.405996 2.158021 3.367234 3.872713 4.314542 18 H 2.889681 2.113738 3.167155 3.334003 3.733431 19 O 3.246020 3.616253 3.789686 3.368723 3.338382 20 C 2.899201 2.752652 3.805122 3.475337 3.093012 21 O 3.507625 3.286351 4.882990 4.376071 3.388788 22 C 3.303599 3.702866 2.893419 2.880359 3.748714 23 O 4.138914 4.764116 3.449562 3.424415 4.490000 6 7 8 9 10 6 H 0.000000 7 C 3.914697 0.000000 8 H 4.838367 1.092363 0.000000 9 C 3.357658 1.406921 2.231017 0.000000 10 H 3.992993 2.236199 2.698434 1.092919 0.000000 11 H 2.501136 3.650318 4.311704 2.567771 2.443606 12 H 4.304834 2.551049 2.547223 3.662334 4.469969 13 C 3.488663 2.983258 3.145847 2.707158 2.695994 14 H 4.291331 2.981000 2.945602 2.587905 2.185362 15 H 3.915540 4.104171 4.216606 3.762585 3.627646 16 C 3.961062 2.736070 2.635588 3.185574 3.527788 17 H 4.973639 2.834481 2.292962 3.501836 3.702650 18 H 4.338030 3.808208 3.694498 4.241847 4.570767 19 O 3.580835 2.357354 3.352345 2.360576 3.333047 20 C 4.045954 1.486376 2.255030 2.329525 3.340021 21 O 4.900618 2.502365 2.937060 3.538361 4.525420 22 C 3.088111 2.327421 3.355389 1.490261 2.244428 23 O 3.262699 3.535808 4.543773 2.503951 2.926037 11 12 13 14 15 11 H 0.000000 12 H 4.877657 0.000000 13 C 2.204544 3.494779 0.000000 14 H 2.516683 4.056740 1.123414 0.000000 15 H 2.551119 4.288341 1.125451 1.799633 0.000000 16 C 3.512187 2.215844 1.524178 2.183371 2.172424 17 H 4.264389 2.472489 2.186068 2.317980 2.823532 18 H 4.119190 2.649922 2.172623 2.983550 2.278913 19 O 4.252351 3.944437 4.660883 4.841542 5.689586 20 C 4.534545 2.815224 4.242279 4.406083 5.327261 21 O 5.685831 2.932782 5.214344 5.432850 6.269640 22 C 3.085519 4.354479 3.914977 3.978983 4.883361 23 O 3.282920 5.481693 4.683469 4.743860 5.514236 16 17 18 19 20 16 C 0.000000 17 H 1.121278 0.000000 18 H 1.126992 1.802487 0.000000 19 O 4.659079 5.064457 5.576598 0.000000 20 C 3.850329 4.061521 4.781959 1.409936 0.000000 21 O 4.539135 4.655053 5.346059 2.235323 1.220892 22 C 4.358292 4.824579 5.319983 1.408651 2.279617 23 O 5.354123 5.901681 6.251804 2.235070 3.407784 21 22 23 21 O 0.000000 22 C 3.407233 0.000000 23 O 4.439843 1.220418 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 -0.798603 0.535850 1.487422 2 6 0 -1.231580 1.313243 0.417055 3 6 0 -1.365325 -1.377340 0.179141 4 6 0 -0.889788 -0.847120 1.371093 5 1 0 -0.256941 0.988602 2.331729 6 1 0 -0.449812 -1.500743 2.140121 7 6 0 0.254036 0.694072 -1.024091 8 1 0 -0.217665 1.328236 -1.778141 9 6 0 0.297149 -0.712130 -1.036986 10 1 0 -0.069842 -1.365598 -1.832454 11 1 0 -1.282348 -2.459571 -0.014690 12 1 0 -1.014067 2.393503 0.394252 13 6 0 -2.379999 -0.652675 -0.639434 14 1 0 -2.192560 -0.856681 -1.728152 15 1 0 -3.393820 -1.082717 -0.407334 16 6 0 -2.401015 0.849408 -0.381706 17 1 0 -2.468414 1.413302 -1.348528 18 1 0 -3.325169 1.110438 0.208136 19 8 0 2.148175 0.042333 0.218725 20 6 0 1.434303 1.163352 -0.252043 21 8 0 1.894017 2.255975 0.040217 22 6 0 1.486374 -1.115604 -0.234595 23 8 0 1.987474 -2.182697 0.081050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580863 0.8627957 0.6547318 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 469.1395219648 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 -0.025301 0.000103 -0.000773 Ang= -2.90 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) = -0.505680683426E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9989 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 0.001251464 0.007017897 0.002407010 2 6 -0.001514380 0.003325816 -0.001547633 3 6 -0.001262947 -0.004126678 -0.004594831 4 6 0.000229452 -0.005616478 0.003844824 5 1 0.000161087 0.000343119 0.000109762 6 1 0.000360358 -0.000222656 -0.000035847 7 6 -0.000145381 0.001095330 -0.000139690 8 1 0.000190338 0.000361903 -0.000056937 9 6 0.000406566 -0.001174675 -0.000475133 10 1 -0.000572746 -0.000092978 -0.000090076 11 1 0.000063986 -0.000273395 0.000398241 12 1 -0.000087388 0.000227047 -0.000024147 13 6 -0.000542278 0.000943419 -0.000058342 14 1 -0.001106489 0.000657100 -0.000315559 15 1 0.000342953 0.000342379 0.000661232 16 6 -0.000174624 -0.001572704 0.000188650 17 1 0.000549129 -0.000880787 -0.000203741 18 1 -0.000199364 -0.000219594 -0.000716669 19 8 -0.000051808 0.000033975 0.000242043 20 6 0.001530019 0.000262995 0.000790544 21 8 -0.000206868 -0.000282631 -0.000110037 22 6 0.000725444 -0.000222916 -0.000380726 23 8 0.000053477 0.000074511 0.000107060 ------------------------------------------------------------------- Cartesian Forces: Max 0.007017897 RMS 0.001590214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007327216 RMS 0.000862309 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05895 0.00136 0.00466 0.00909 0.00955 Eigenvalues --- 0.01116 0.01321 0.01399 0.01927 0.02249 Eigenvalues --- 0.02502 0.02655 0.02811 0.03300 0.03611 Eigenvalues --- 0.03705 0.03769 0.04139 0.04197 0.04371 Eigenvalues --- 0.04538 0.04586 0.04925 0.05293 0.06312 Eigenvalues --- 0.06452 0.07314 0.07590 0.08096 0.08146 Eigenvalues --- 0.08844 0.09654 0.09890 0.10334 0.12253 Eigenvalues --- 0.13509 0.15630 0.16940 0.17956 0.28117 Eigenvalues --- 0.31703 0.32333 0.32444 0.33137 0.37101 Eigenvalues --- 0.37849 0.39514 0.39715 0.40297 0.40890 Eigenvalues --- 0.41681 0.41861 0.42477 0.43481 0.44555 Eigenvalues --- 0.45454 0.49104 0.49417 0.54720 0.61758 Eigenvalues --- 0.73131 1.19505 1.20726 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.56247 0.55289 0.14527 -0.13353 -0.13349 D34 D64 D33 D3 D20 1 0.13327 -0.12830 0.12538 -0.12323 0.11931 RFO step: Lambda0=8.430025547D-06 Lambda=-1.20841241D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05770004 RMS(Int)= 0.00150975 Iteration 2 RMS(Cart)= 0.00200982 RMS(Int)= 0.00040331 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00040331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63038 0.00221 0.00000 0.00313 0.00323 2.63362 R2 2.62832 0.00733 0.00000 0.01251 0.01282 2.64114 R3 2.07976 0.00032 0.00000 -0.00014 -0.00014 2.07962 R4 4.08256 0.00114 0.00000 0.00272 0.00267 4.08523 R5 2.08281 0.00021 0.00000 0.00000 0.00000 2.08281 R6 2.81610 0.00154 0.00000 0.00080 0.00090 2.81700 R7 2.62394 0.00429 0.00000 0.00870 0.00889 2.63284 R8 4.09041 0.00105 0.00000 -0.00595 -0.00608 4.08434 R9 2.08357 0.00024 0.00000 -0.00037 -0.00037 2.08320 R10 2.81865 0.00117 0.00000 -0.00054 -0.00068 2.81797 R11 2.08059 0.00023 0.00000 -0.00066 -0.00066 2.07993 R12 2.06427 0.00015 0.00000 0.00084 0.00084 2.06511 R13 2.65870 0.00195 0.00000 0.00385 0.00340 2.66210 R14 2.80884 0.00111 0.00000 0.00362 0.00363 2.81248 R15 2.06532 0.00029 0.00000 0.00042 0.00042 2.06574 R16 2.81619 0.00054 0.00000 -0.00044 -0.00057 2.81561 R17 2.12294 -0.00010 0.00000 -0.00092 -0.00092 2.12202 R18 2.12679 -0.00031 0.00000 0.00027 0.00027 2.12706 R19 2.88028 -0.00017 0.00000 -0.00252 -0.00255 2.87773 R20 2.11891 -0.00021 0.00000 0.00110 0.00110 2.12001 R21 2.12971 -0.00022 0.00000 -0.00122 -0.00122 2.12848 R22 2.66439 0.00033 0.00000 -0.00174 -0.00154 2.66285 R23 2.66196 0.00054 0.00000 0.00011 0.00022 2.66218 R24 2.30715 -0.00035 0.00000 -0.00047 -0.00047 2.30669 R25 2.30626 0.00000 0.00000 0.00014 0.00014 2.30639 A1 2.06079 -0.00084 0.00000 0.00148 0.00097 2.06176 A2 2.10978 0.00016 0.00000 -0.00159 -0.00132 2.10846 A3 2.10074 0.00065 0.00000 -0.00055 -0.00032 2.10042 A4 1.71024 0.00026 0.00000 -0.01452 -0.01456 1.69568 A5 2.09660 -0.00051 0.00000 -0.00117 -0.00098 2.09562 A6 2.07424 -0.00017 0.00000 0.00848 0.00788 2.08212 A7 1.70257 0.00033 0.00000 0.00439 0.00471 1.70728 A8 1.66381 -0.00075 0.00000 -0.00197 -0.00223 1.66158 A9 2.03627 0.00075 0.00000 -0.00219 -0.00187 2.03440 A10 1.67288 0.00001 0.00000 0.00684 0.00683 1.67972 A11 2.09433 -0.00018 0.00000 -0.00118 -0.00118 2.09315 A12 2.11596 -0.00058 0.00000 -0.01466 -0.01512 2.10084 A13 1.71639 0.00040 0.00000 0.00069 0.00105 1.71743 A14 1.63568 -0.00027 0.00000 0.01412 0.01361 1.64929 A15 2.01705 0.00072 0.00000 0.00806 0.00834 2.02539 A16 2.06456 -0.00077 0.00000 0.00096 0.00052 2.06508 A17 2.10097 0.00051 0.00000 -0.00139 -0.00119 2.09977 A18 2.10570 0.00024 0.00000 -0.00029 -0.00009 2.10561 A19 1.56795 -0.00047 0.00000 -0.01593 -0.01552 1.55243 A20 1.88982 0.00067 0.00000 -0.00150 -0.00294 1.88688 A21 1.68008 0.00025 0.00000 0.03790 0.03877 1.71885 A22 2.19833 -0.00042 0.00000 0.00094 0.00095 2.19928 A23 2.11548 0.00038 0.00000 -0.00677 -0.00673 2.10875 A24 1.87129 -0.00011 0.00000 -0.00195 -0.00207 1.86921 A25 1.85300 0.00038 0.00000 0.01560 0.01432 1.86733 A26 1.53807 -0.00051 0.00000 0.00246 0.00313 1.54120 A27 1.79999 0.00042 0.00000 -0.02644 -0.02598 1.77401 A28 2.20680 -0.00022 0.00000 -0.00335 -0.00350 2.20330 A29 1.86515 -0.00023 0.00000 0.00021 0.00055 1.86570 A30 2.09205 0.00036 0.00000 0.00643 0.00632 2.09836 A31 1.90723 0.00045 0.00000 0.00921 0.00964 1.91688 A32 1.89018 -0.00035 0.00000 -0.00978 -0.00902 1.88115 A33 1.97728 0.00092 0.00000 0.00771 0.00582 1.98310 A34 1.85539 0.00016 0.00000 0.00214 0.00186 1.85726 A35 1.92318 -0.00117 0.00000 -0.00757 -0.00706 1.91611 A36 1.90633 -0.00004 0.00000 -0.00212 -0.00155 1.90478 A37 1.96769 0.00135 0.00000 0.01338 0.01167 1.97936 A38 1.93137 0.00006 0.00000 -0.00636 -0.00559 1.92577 A39 1.86594 -0.00025 0.00000 0.00516 0.00544 1.87139 A40 1.92905 -0.00121 0.00000 -0.00938 -0.00904 1.92001 A41 1.90505 -0.00028 0.00000 -0.00326 -0.00267 1.90238 A42 1.86034 0.00031 0.00000 0.00030 0.00003 1.86036 A43 1.88415 0.00053 0.00000 0.00043 0.00046 1.88461 A44 1.90122 -0.00024 0.00000 0.00090 0.00082 1.90205 A45 2.35447 0.00001 0.00000 -0.00179 -0.00175 2.35272 A46 2.02748 0.00023 0.00000 0.00087 0.00091 2.02839 A47 1.90247 0.00004 0.00000 0.00089 0.00058 1.90305 A48 2.35130 0.00013 0.00000 0.00037 0.00051 2.35181 A49 2.02930 -0.00017 0.00000 -0.00119 -0.00104 2.02826 D1 -1.14476 0.00048 0.00000 -0.00224 -0.00179 -1.14655 D2 -2.95262 0.00006 0.00000 0.00202 0.00202 -2.95060 D3 0.61148 -0.00029 0.00000 -0.01097 -0.01111 0.60037 D4 1.83247 0.00034 0.00000 -0.00678 -0.00639 1.82609 D5 0.02461 -0.00008 0.00000 -0.00251 -0.00257 0.02204 D6 -2.69448 -0.00043 0.00000 -0.01551 -0.01570 -2.71018 D7 0.03656 -0.00013 0.00000 -0.02054 -0.02042 0.01614 D8 3.01370 -0.00027 0.00000 -0.02546 -0.02552 2.98818 D9 -2.94156 0.00006 0.00000 -0.01593 -0.01575 -2.95731 D10 0.03558 -0.00008 0.00000 -0.02084 -0.02085 0.01473 D11 3.10911 0.00057 0.00000 0.06751 0.06729 -3.10679 D12 0.87286 0.00105 0.00000 0.07353 0.07332 0.94618 D13 -1.05532 0.00091 0.00000 0.06108 0.06080 -0.99453 D14 -1.04484 0.00018 0.00000 0.06385 0.06389 -0.98095 D15 3.00210 0.00066 0.00000 0.06987 0.06992 3.07202 D16 1.07392 0.00052 0.00000 0.05742 0.05740 1.13131 D17 1.01196 0.00085 0.00000 0.06198 0.06235 1.07432 D18 -1.22428 0.00134 0.00000 0.06800 0.06838 -1.15590 D19 3.13072 0.00119 0.00000 0.05555 0.05586 -3.09660 D20 -0.71281 -0.00027 0.00000 0.07878 0.07867 -0.63414 D21 -2.88327 0.00027 0.00000 0.08605 0.08622 -2.79705 D22 1.38069 0.00001 0.00000 0.08608 0.08604 1.46672 D23 1.07033 -0.00045 0.00000 0.06259 0.06207 1.13240 D24 -1.10013 0.00009 0.00000 0.06985 0.06962 -1.03051 D25 -3.11936 -0.00016 0.00000 0.06989 0.06944 -3.04992 D26 2.83690 -0.00032 0.00000 0.06610 0.06589 2.90278 D27 0.66644 0.00022 0.00000 0.07336 0.07343 0.73987 D28 -1.35279 -0.00004 0.00000 0.07340 0.07325 -1.27954 D29 1.15073 -0.00030 0.00000 0.00212 0.00147 1.15219 D30 -1.82595 -0.00018 0.00000 0.00715 0.00669 -1.81925 D31 2.95106 0.00013 0.00000 0.00687 0.00663 2.95769 D32 -0.02561 0.00025 0.00000 0.01190 0.01186 -0.01375 D33 -0.55887 0.00012 0.00000 -0.01614 -0.01587 -0.57474 D34 2.74764 0.00024 0.00000 -0.01111 -0.01064 2.73700 D35 -1.13027 -0.00023 0.00000 0.06923 0.06925 -1.06102 D36 2.92695 0.00011 0.00000 0.06910 0.06915 2.99611 D37 0.82797 -0.00017 0.00000 0.06445 0.06433 0.89229 D38 3.03180 -0.00013 0.00000 0.06870 0.06862 3.10042 D39 0.80584 0.00021 0.00000 0.06857 0.06852 0.87436 D40 -1.29315 -0.00007 0.00000 0.06391 0.06370 -1.22945 D41 0.99798 -0.00087 0.00000 0.05759 0.05719 1.05517 D42 -1.22798 -0.00052 0.00000 0.05746 0.05709 -1.17089 D43 2.95622 -0.00080 0.00000 0.05281 0.05227 3.00849 D44 2.55667 0.00001 0.00000 0.08759 0.08711 2.64378 D45 -1.71240 0.00025 0.00000 0.08971 0.08948 -1.62291 D46 0.40517 0.00054 0.00000 0.08513 0.08491 0.49008 D47 0.82636 0.00026 0.00000 0.07308 0.07329 0.89965 D48 2.84048 0.00050 0.00000 0.07520 0.07566 2.91614 D49 -1.32514 0.00080 0.00000 0.07062 0.07109 -1.25406 D50 -0.93790 -0.00016 0.00000 0.06396 0.06379 -0.87411 D51 1.07622 0.00008 0.00000 0.06607 0.06616 1.14238 D52 -3.08939 0.00037 0.00000 0.06150 0.06158 -3.02782 D53 0.14657 0.00004 0.00000 -0.07984 -0.08021 0.06636 D54 1.88995 -0.00042 0.00000 -0.06555 -0.06613 1.82382 D55 -1.76592 -0.00050 0.00000 -0.05683 -0.05725 -1.82316 D56 -1.66235 0.00033 0.00000 -0.05776 -0.05755 -1.71990 D57 0.08103 -0.00013 0.00000 -0.04347 -0.04347 0.03756 D58 2.70835 -0.00020 0.00000 -0.03474 -0.03459 2.67376 D59 1.94185 0.00054 0.00000 -0.03862 -0.03858 1.90327 D60 -2.59796 0.00008 0.00000 -0.02433 -0.02450 -2.62246 D61 0.02936 0.00000 0.00000 -0.01561 -0.01562 0.01374 D62 1.91572 0.00060 0.00000 0.02273 0.02191 1.93763 D63 -1.23167 0.00048 0.00000 0.01921 0.01852 -1.21315 D64 -2.73351 0.00026 0.00000 0.02622 0.02616 -2.70735 D65 0.40229 0.00014 0.00000 0.02270 0.02277 0.42506 D66 -0.02798 -0.00018 0.00000 0.01057 0.01075 -0.01723 D67 3.10782 -0.00030 0.00000 0.00704 0.00736 3.11518 D68 -1.97092 -0.00034 0.00000 0.00946 0.01038 -1.96054 D69 1.18791 -0.00036 0.00000 0.00445 0.00521 1.19311 D70 -0.02162 0.00018 0.00000 0.01576 0.01562 -0.00600 D71 3.13721 0.00016 0.00000 0.01075 0.01045 -3.13553 D72 2.64611 -0.00008 0.00000 0.02052 0.02055 2.66666 D73 -0.47824 -0.00010 0.00000 0.01551 0.01537 -0.46287 D74 0.20362 -0.00024 0.00000 -0.10820 -0.10857 0.09505 D75 2.37535 -0.00009 0.00000 -0.11381 -0.11425 2.26110 D76 -1.86719 -0.00058 0.00000 -0.12083 -0.12097 -1.98816 D77 -1.93908 -0.00061 0.00000 -0.12004 -0.11999 -2.05907 D78 0.23265 -0.00045 0.00000 -0.12565 -0.12567 0.10698 D79 2.27330 -0.00095 0.00000 -0.13267 -0.13239 2.14091 D80 2.31208 -0.00011 0.00000 -0.11705 -0.11732 2.19475 D81 -1.79938 0.00004 0.00000 -0.12267 -0.12301 -1.92239 D82 0.24127 -0.00045 0.00000 -0.12969 -0.12973 0.11154 D83 0.01426 0.00029 0.00000 -0.00056 -0.00085 0.01341 D84 -3.12276 0.00039 0.00000 0.00223 0.00185 -3.12092 D85 0.00406 -0.00029 0.00000 -0.00914 -0.00889 -0.00482 D86 3.13199 -0.00027 0.00000 -0.00516 -0.00477 3.12722 Item Value Threshold Converged? Maximum Force 0.007327 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.242169 0.001800 NO RMS Displacement 0.057614 0.001200 NO Predicted change in Energy=-8.057174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920592 0.682406 1.433431 2 6 0 -1.319147 1.354902 0.279669 3 6 0 -1.364243 -1.360402 0.262043 4 6 0 -0.953860 -0.714814 1.426480 5 1 0 -0.442215 1.223027 2.264066 6 1 0 -0.513941 -1.285037 2.258796 7 6 0 0.284897 0.671179 -0.998220 8 1 0 -0.125481 1.281952 -1.806165 9 6 0 0.309567 -0.736656 -0.954788 10 1 0 -0.047382 -1.413626 -1.735339 11 1 0 -1.237190 -2.451029 0.163857 12 1 0 -1.138200 2.437655 0.181183 13 6 0 -2.390530 -0.738419 -0.623152 14 1 0 -2.230630 -1.070803 -1.683771 15 1 0 -3.397370 -1.135346 -0.313824 16 6 0 -2.411971 0.782837 -0.557373 17 1 0 -2.375407 1.212385 -1.593095 18 1 0 -3.388028 1.116572 -0.105060 19 8 0 2.115701 0.043296 0.350372 20 6 0 1.434243 1.154239 -0.185391 21 8 0 1.890243 2.251913 0.092371 22 6 0 1.465192 -1.123284 -0.097453 23 8 0 1.946384 -2.183311 0.269148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393651 0.000000 3 C 2.396255 2.715735 0.000000 4 C 1.397633 2.394228 1.393237 0.000000 5 H 1.100486 2.173529 3.395929 2.172224 0.000000 6 H 2.171963 3.396259 2.171570 1.100652 2.509095 7 C 2.714085 2.161812 2.904350 3.055268 3.387585 8 H 3.389195 2.404343 3.576877 3.888866 4.082961 9 C 3.038194 2.924245 2.161338 2.695768 3.842728 10 H 3.898326 3.652723 2.393009 3.362609 4.806565 11 H 3.395654 3.808574 1.102384 2.165395 4.305990 12 H 2.167113 1.102177 3.805636 3.394525 2.509605 13 C 2.899827 2.518916 1.491206 2.503111 3.997402 14 H 3.808791 3.251145 2.149579 3.380907 4.903621 15 H 3.534339 3.297360 2.125060 3.029232 4.576066 16 C 2.489498 1.490693 2.522429 2.881790 3.469038 17 H 3.399592 2.154819 3.329147 3.853923 4.314514 18 H 2.940016 2.117802 3.219607 3.409510 3.781785 19 O 3.286419 3.677429 3.753422 3.339902 3.405425 20 C 2.896284 2.799590 3.788818 3.434315 3.086368 21 O 3.487490 3.337647 4.865109 4.320907 3.348914 22 C 3.360966 3.746488 2.862021 2.888085 3.836685 23 O 4.217516 4.814847 3.411375 3.450698 4.613918 6 7 8 9 10 6 H 0.000000 7 C 3.882406 0.000000 8 H 4.823302 1.092808 0.000000 9 C 3.362442 1.408721 2.233582 0.000000 10 H 4.023348 2.236105 2.697639 1.093142 0.000000 11 H 2.504276 3.662698 4.364863 2.565716 2.469573 12 H 4.308667 2.556684 2.512131 3.669157 4.437939 13 C 3.482241 3.047220 3.257586 2.720388 2.680150 14 H 4.305433 3.135659 3.159444 2.663771 2.210601 15 H 3.867163 4.158247 4.333090 3.783011 3.649735 16 C 3.976107 2.734942 2.652665 3.142224 3.435598 17 H 4.953709 2.779208 2.261063 3.378651 3.512245 18 H 4.428986 3.806111 3.683113 4.222405 4.496624 19 O 3.510209 2.358978 3.347808 2.360908 3.339422 20 C 3.964788 1.488299 2.252989 2.330741 3.345367 21 O 4.794112 2.503046 2.934008 3.539297 4.531124 22 C 3.081403 2.329072 3.351880 1.489957 2.248299 23 O 3.289193 3.537637 4.539559 2.503997 2.930100 11 12 13 14 15 11 H 0.000000 12 H 4.889716 0.000000 13 C 2.209662 3.507525 0.000000 14 H 2.511111 4.120768 1.122924 0.000000 15 H 2.574020 4.256197 1.125594 1.800612 0.000000 16 C 3.515419 2.215035 1.522828 2.176611 2.170196 17 H 4.219362 2.485967 2.178682 2.289569 2.862303 18 H 4.174470 2.624675 2.168966 2.935389 2.261593 19 O 4.183099 4.043445 4.675996 4.926413 5.676646 20 C 4.500721 2.898102 4.289834 4.541723 5.348194 21 O 5.648328 3.035433 5.270585 5.583611 6.292644 22 C 3.022260 4.419907 3.910380 4.022221 4.867389 23 O 3.196545 5.556592 4.657545 4.743313 5.476659 16 17 18 19 20 16 C 0.000000 17 H 1.121859 0.000000 18 H 1.126345 1.802451 0.000000 19 O 4.676616 5.031290 5.625866 0.000000 20 C 3.881968 4.061828 4.823087 1.409120 0.000000 21 O 4.592319 4.702891 5.402603 2.235035 1.220645 22 C 4.344792 4.737351 5.345162 1.408765 2.279431 23 O 5.336331 5.803152 6.283725 2.234512 3.407071 21 22 23 21 O 0.000000 22 C 3.407148 0.000000 23 O 4.439100 1.220491 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 -0.826852 0.629532 1.460570 2 6 0 -1.275403 1.341577 0.349689 3 6 0 -1.330956 -1.371470 0.242412 4 6 0 -0.865393 -0.766578 1.407945 5 1 0 -0.309023 1.140702 2.286177 6 1 0 -0.389872 -1.365591 2.199461 7 6 0 0.266006 0.698354 -1.022811 8 1 0 -0.178745 1.337006 -1.789981 9 6 0 0.287611 -0.710192 -1.028152 10 1 0 -0.107113 -1.359575 -1.813934 11 1 0 -1.212427 -2.458394 0.101704 12 1 0 -1.095289 2.426679 0.279647 13 6 0 -2.394462 -0.717751 -0.573249 14 1 0 -2.284473 -1.014292 -1.650712 15 1 0 -3.387498 -1.122908 -0.231648 16 6 0 -2.407437 0.800438 -0.455192 17 1 0 -2.416792 1.264794 -1.476394 18 1 0 -3.360565 1.120610 0.052439 19 8 0 2.154374 0.021396 0.218388 20 6 0 1.453076 1.151245 -0.247706 21 8 0 1.925230 2.237944 0.045776 22 6 0 1.479884 -1.128008 -0.238287 23 8 0 1.973565 -2.200828 0.069828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579775 0.8583852 0.6511117 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 468.6594456125 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.013411 -0.000014 -0.000116 Ang= 1.54 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) = -0.513387694799E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9989 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 0.000131668 -0.000498924 -0.000222197 2 6 -0.000292262 -0.000429167 0.000177829 3 6 0.000169993 0.000535104 0.000045244 4 6 -0.000255919 0.000431675 -0.000091243 5 1 -0.000003202 -0.000004540 0.000031837 6 1 0.000016951 0.000005485 0.000013072 7 6 -0.000202789 0.000232713 0.000009890 8 1 0.000218559 0.000076403 -0.000021110 9 6 -0.000108483 0.000046249 -0.000031456 10 1 -0.000117094 0.000075459 0.000002555 11 1 0.000138165 0.000024866 0.000004093 12 1 -0.000142363 0.000017723 -0.000024398 13 6 0.000266249 -0.000172242 -0.000131727 14 1 -0.000325594 -0.000211048 -0.000001022 15 1 0.000036541 0.000052171 0.000275547 16 6 0.000174579 -0.000057423 0.000246095 17 1 0.000214124 -0.000047996 -0.000034516 18 1 -0.000092689 0.000206893 -0.000268876 19 8 0.000084280 -0.000034937 0.000092180 20 6 0.000129386 -0.000145410 0.000014947 21 8 -0.000057189 0.000004491 0.000038252 22 6 -0.000001850 -0.000081166 -0.000120152 23 8 0.000018939 -0.000026378 -0.000004844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535104 RMS 0.000175205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588751 RMS 0.000087843 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05904 0.00135 0.00465 0.00909 0.00956 Eigenvalues --- 0.01117 0.01322 0.01401 0.01926 0.02251 Eigenvalues --- 0.02503 0.02655 0.02813 0.03304 0.03612 Eigenvalues --- 0.03706 0.03772 0.04144 0.04200 0.04374 Eigenvalues --- 0.04543 0.04592 0.04930 0.05296 0.06319 Eigenvalues --- 0.06465 0.07316 0.07596 0.08098 0.08148 Eigenvalues --- 0.08865 0.09628 0.09880 0.10344 0.12279 Eigenvalues --- 0.13525 0.15656 0.16937 0.18041 0.28136 Eigenvalues --- 0.31714 0.32336 0.32444 0.33158 0.37128 Eigenvalues --- 0.37854 0.39532 0.39759 0.40326 0.40907 Eigenvalues --- 0.41686 0.41861 0.42489 0.43496 0.44572 Eigenvalues --- 0.45496 0.49102 0.49462 0.54749 0.61796 Eigenvalues --- 0.73147 1.19504 1.20727 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D60 1 0.56203 0.55344 0.14587 -0.13416 -0.13264 D34 D64 D33 D3 D20 1 0.13230 -0.12746 0.12454 -0.12379 0.11962 RFO step: Lambda0=7.686483051D-08 Lambda=-2.79098733D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04060836 RMS(Int)= 0.00074301 Iteration 2 RMS(Cart)= 0.00100295 RMS(Int)= 0.00018916 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00018916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 -0.00014 0.00000 -0.00175 -0.00166 2.63196 R2 2.64114 -0.00059 0.00000 -0.00302 -0.00284 2.63830 R3 2.07962 0.00002 0.00000 0.00040 0.00040 2.08002 R4 4.08523 -0.00001 0.00000 0.00386 0.00381 4.08904 R5 2.08281 0.00000 0.00000 0.00038 0.00038 2.08319 R6 2.81700 -0.00022 0.00000 -0.00096 -0.00100 2.81600 R7 2.63284 -0.00023 0.00000 -0.00140 -0.00132 2.63152 R8 4.08434 -0.00009 0.00000 0.00182 0.00178 4.08612 R9 2.08320 -0.00001 0.00000 0.00017 0.00017 2.08337 R10 2.81797 -0.00022 0.00000 -0.00170 -0.00169 2.81628 R11 2.07993 0.00001 0.00000 0.00013 0.00013 2.08006 R12 2.06511 -0.00002 0.00000 -0.00014 -0.00014 2.06497 R13 2.66210 -0.00004 0.00000 0.00035 0.00010 2.66219 R14 2.81248 0.00011 0.00000 0.00205 0.00202 2.81450 R15 2.06574 -0.00001 0.00000 -0.00037 -0.00037 2.06537 R16 2.81561 0.00002 0.00000 -0.00111 -0.00114 2.81447 R17 2.12202 0.00002 0.00000 -0.00083 -0.00083 2.12119 R18 2.12706 0.00002 0.00000 0.00113 0.00113 2.12820 R19 2.87773 -0.00002 0.00000 0.00021 0.00018 2.87790 R20 2.12001 0.00002 0.00000 0.00096 0.00096 2.12096 R21 2.12848 0.00003 0.00000 -0.00003 -0.00003 2.12845 R22 2.66285 0.00005 0.00000 -0.00046 -0.00037 2.66248 R23 2.66218 0.00000 0.00000 -0.00002 0.00007 2.66225 R24 2.30669 -0.00001 0.00000 -0.00011 -0.00011 2.30657 R25 2.30639 0.00003 0.00000 0.00018 0.00018 2.30657 A1 2.06176 0.00005 0.00000 0.00116 0.00094 2.06270 A2 2.10846 0.00000 0.00000 -0.00094 -0.00083 2.10763 A3 2.10042 -0.00004 0.00000 -0.00010 0.00000 2.10043 A4 1.69568 0.00000 0.00000 -0.00586 -0.00592 1.68976 A5 2.09562 0.00000 0.00000 -0.00132 -0.00127 2.09436 A6 2.08212 0.00005 0.00000 0.00998 0.00978 2.09189 A7 1.70728 -0.00006 0.00000 0.00119 0.00137 1.70865 A8 1.66158 0.00005 0.00000 -0.00363 -0.00380 1.65778 A9 2.03440 -0.00005 0.00000 -0.00529 -0.00515 2.02925 A10 1.67972 0.00005 0.00000 0.00930 0.00925 1.68897 A11 2.09315 -0.00002 0.00000 -0.00007 0.00002 2.09318 A12 2.10084 0.00007 0.00000 -0.00443 -0.00468 2.09616 A13 1.71743 -0.00005 0.00000 -0.00645 -0.00626 1.71117 A14 1.64929 0.00004 0.00000 0.00362 0.00346 1.65275 A15 2.02539 -0.00007 0.00000 0.00192 0.00206 2.02746 A16 2.06508 0.00001 0.00000 -0.00168 -0.00191 2.06318 A17 2.09977 -0.00002 0.00000 0.00050 0.00061 2.10038 A18 2.10561 0.00001 0.00000 0.00124 0.00136 2.10697 A19 1.55243 0.00003 0.00000 -0.00407 -0.00377 1.54865 A20 1.88688 -0.00011 0.00000 -0.00881 -0.00946 1.87741 A21 1.71885 0.00011 0.00000 0.02218 0.02250 1.74135 A22 2.19928 0.00007 0.00000 0.00302 0.00300 2.20229 A23 2.10875 0.00000 0.00000 -0.00429 -0.00433 2.10442 A24 1.86921 -0.00007 0.00000 -0.00243 -0.00236 1.86685 A25 1.86733 -0.00003 0.00000 0.00962 0.00893 1.87626 A26 1.54120 0.00004 0.00000 0.00553 0.00576 1.54695 A27 1.77401 -0.00003 0.00000 -0.02548 -0.02508 1.74892 A28 2.20330 0.00001 0.00000 -0.00114 -0.00115 2.20215 A29 1.86570 0.00004 0.00000 0.00189 0.00193 1.86764 A30 2.09836 -0.00005 0.00000 0.00333 0.00329 2.10165 A31 1.91688 0.00002 0.00000 0.00359 0.00386 1.92074 A32 1.88115 -0.00001 0.00000 -0.00487 -0.00467 1.87648 A33 1.98310 -0.00009 0.00000 -0.00119 -0.00200 1.98110 A34 1.85726 -0.00004 0.00000 -0.00087 -0.00099 1.85627 A35 1.91611 0.00012 0.00000 0.00446 0.00463 1.92074 A36 1.90478 0.00000 0.00000 -0.00133 -0.00104 1.90374 A37 1.97936 -0.00008 0.00000 0.00281 0.00195 1.98132 A38 1.92577 0.00002 0.00000 -0.00325 -0.00300 1.92278 A39 1.87139 0.00000 0.00000 0.00204 0.00231 1.87369 A40 1.92001 0.00005 0.00000 -0.00057 -0.00034 1.91966 A41 1.90238 0.00006 0.00000 0.00197 0.00224 1.90462 A42 1.86036 -0.00005 0.00000 -0.00325 -0.00337 1.85699 A43 1.88461 -0.00008 0.00000 -0.00046 -0.00044 1.88417 A44 1.90205 0.00007 0.00000 0.00131 0.00119 1.90324 A45 2.35272 -0.00006 0.00000 -0.00109 -0.00104 2.35168 A46 2.02839 -0.00001 0.00000 -0.00021 -0.00016 2.02823 A47 1.90305 0.00005 0.00000 -0.00012 -0.00022 1.90283 A48 2.35181 -0.00003 0.00000 0.00018 0.00023 2.35205 A49 2.02826 -0.00002 0.00000 -0.00005 0.00000 2.02827 D1 -1.14655 -0.00007 0.00000 -0.00551 -0.00524 -1.15179 D2 -2.95060 0.00000 0.00000 -0.00291 -0.00284 -2.95344 D3 0.60037 0.00000 0.00000 -0.01095 -0.01105 0.58932 D4 1.82609 -0.00005 0.00000 -0.00469 -0.00448 1.82160 D5 0.02204 0.00002 0.00000 -0.00208 -0.00209 0.01995 D6 -2.71018 0.00002 0.00000 -0.01013 -0.01029 -2.72047 D7 0.01614 0.00000 0.00000 -0.01089 -0.01090 0.00524 D8 2.98818 0.00001 0.00000 -0.01034 -0.01040 2.97778 D9 -2.95731 -0.00003 0.00000 -0.01162 -0.01157 -2.96888 D10 0.01473 -0.00002 0.00000 -0.01107 -0.01107 0.00366 D11 -3.10679 0.00010 0.00000 0.05008 0.05001 -3.05678 D12 0.94618 0.00004 0.00000 0.05048 0.05037 0.99655 D13 -0.99453 0.00011 0.00000 0.04659 0.04659 -0.94794 D14 -0.98095 0.00009 0.00000 0.04758 0.04760 -0.93335 D15 3.07202 0.00003 0.00000 0.04798 0.04797 3.11998 D16 1.13131 0.00010 0.00000 0.04409 0.04418 1.17549 D17 1.07432 0.00004 0.00000 0.04163 0.04179 1.11611 D18 -1.15590 -0.00002 0.00000 0.04203 0.04216 -1.11374 D19 -3.09660 0.00005 0.00000 0.03814 0.03837 -3.05823 D20 -0.63414 0.00009 0.00000 0.05666 0.05670 -0.57744 D21 -2.79705 0.00006 0.00000 0.05784 0.05803 -2.73902 D22 1.46672 0.00011 0.00000 0.06224 0.06231 1.52903 D23 1.13240 0.00013 0.00000 0.04973 0.04950 1.18190 D24 -1.03051 0.00011 0.00000 0.05092 0.05082 -0.97969 D25 -3.04992 0.00016 0.00000 0.05532 0.05510 -2.99482 D26 2.90278 0.00008 0.00000 0.04814 0.04807 2.95085 D27 0.73987 0.00006 0.00000 0.04932 0.04939 0.78927 D28 -1.27954 0.00011 0.00000 0.05373 0.05367 -1.22587 D29 1.15219 0.00004 0.00000 -0.00306 -0.00329 1.14890 D30 -1.81925 0.00004 0.00000 -0.00353 -0.00372 -1.82297 D31 2.95769 0.00002 0.00000 -0.00494 -0.00496 2.95273 D32 -0.01375 0.00001 0.00000 -0.00541 -0.00539 -0.01914 D33 -0.57474 -0.00005 0.00000 -0.01210 -0.01201 -0.58675 D34 2.73700 -0.00005 0.00000 -0.01257 -0.01244 2.72456 D35 -1.06102 0.00008 0.00000 0.04886 0.04901 -1.01201 D36 2.99611 0.00005 0.00000 0.04618 0.04626 3.04237 D37 0.89229 0.00010 0.00000 0.04376 0.04378 0.93608 D38 3.10042 0.00009 0.00000 0.04811 0.04817 -3.13460 D39 0.87436 0.00007 0.00000 0.04543 0.04542 0.91978 D40 -1.22945 0.00011 0.00000 0.04301 0.04294 -1.18651 D41 1.05517 0.00017 0.00000 0.04646 0.04638 1.10155 D42 -1.17089 0.00014 0.00000 0.04377 0.04363 -1.12726 D43 3.00849 0.00019 0.00000 0.04136 0.04115 3.04964 D44 2.64378 0.00017 0.00000 0.06491 0.06478 2.70856 D45 -1.62291 0.00012 0.00000 0.06307 0.06305 -1.55986 D46 0.49008 0.00006 0.00000 0.05720 0.05721 0.54729 D47 0.89965 0.00008 0.00000 0.05260 0.05271 0.95235 D48 2.91614 0.00003 0.00000 0.05076 0.05098 2.96712 D49 -1.25406 -0.00003 0.00000 0.04489 0.04514 -1.20891 D50 -0.87411 0.00012 0.00000 0.05765 0.05761 -0.81650 D51 1.14238 0.00007 0.00000 0.05582 0.05588 1.19826 D52 -3.02782 0.00001 0.00000 0.04994 0.05005 -2.97777 D53 0.06636 -0.00010 0.00000 -0.05725 -0.05719 0.00917 D54 1.82382 -0.00006 0.00000 -0.04274 -0.04290 1.78092 D55 -1.82316 -0.00007 0.00000 -0.03337 -0.03346 -1.85663 D56 -1.71990 -0.00008 0.00000 -0.04614 -0.04593 -1.76583 D57 0.03756 -0.00005 0.00000 -0.03164 -0.03164 0.00592 D58 2.67376 -0.00005 0.00000 -0.02227 -0.02220 2.65156 D59 1.90327 -0.00006 0.00000 -0.03684 -0.03669 1.86657 D60 -2.62246 -0.00002 0.00000 -0.02233 -0.02240 -2.64486 D61 0.01374 -0.00002 0.00000 -0.01297 -0.01296 0.00078 D62 1.93763 -0.00008 0.00000 0.00926 0.00879 1.94642 D63 -1.21315 -0.00004 0.00000 0.00922 0.00884 -1.20431 D64 -2.70735 0.00002 0.00000 0.01713 0.01710 -2.69024 D65 0.42506 0.00006 0.00000 0.01710 0.01715 0.44221 D66 -0.01723 0.00002 0.00000 0.01081 0.01089 -0.00634 D67 3.11518 0.00006 0.00000 0.01077 0.01094 3.12611 D68 -1.96054 0.00004 0.00000 0.01033 0.01079 -1.94976 D69 1.19311 0.00003 0.00000 0.00862 0.00900 1.20211 D70 -0.00600 0.00002 0.00000 0.01110 0.01102 0.00502 D71 -3.13553 0.00000 0.00000 0.00939 0.00923 -3.12630 D72 2.66666 0.00003 0.00000 0.01827 0.01830 2.68495 D73 -0.46287 0.00001 0.00000 0.01656 0.01651 -0.44636 D74 0.09505 -0.00008 0.00000 -0.07453 -0.07448 0.02057 D75 2.26110 -0.00007 0.00000 -0.07718 -0.07726 2.18384 D76 -1.98816 -0.00007 0.00000 -0.08027 -0.08022 -2.06838 D77 -2.05907 -0.00013 0.00000 -0.08176 -0.08163 -2.14070 D78 0.10698 -0.00013 0.00000 -0.08441 -0.08440 0.02257 D79 2.14091 -0.00012 0.00000 -0.08750 -0.08737 2.05354 D80 2.19475 -0.00016 0.00000 -0.08247 -0.08246 2.11229 D81 -1.92239 -0.00015 0.00000 -0.08511 -0.08523 -2.00762 D82 0.11154 -0.00014 0.00000 -0.08821 -0.08820 0.02334 D83 0.01341 -0.00001 0.00000 -0.00377 -0.00392 0.00949 D84 -3.12092 -0.00004 0.00000 -0.00374 -0.00395 -3.12487 D85 -0.00482 0.00000 0.00000 -0.00432 -0.00417 -0.00900 D86 3.12722 0.00001 0.00000 -0.00296 -0.00275 3.12447 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.161315 0.001800 NO RMS Displacement 0.040590 0.001200 NO Predicted change in Energy=-1.632177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933998 0.697402 1.430295 2 6 0 -1.339014 1.356480 0.272112 3 6 0 -1.344749 -1.355750 0.271716 4 6 0 -0.940160 -0.698714 1.430932 5 1 0 -0.470982 1.251830 2.260814 6 1 0 -0.485075 -1.256403 2.263679 7 6 0 0.296851 0.699482 -0.982661 8 1 0 -0.089507 1.339422 -1.779703 9 6 0 0.299529 -0.709266 -0.974828 10 1 0 -0.079784 -1.359507 -1.767194 11 1 0 -1.193512 -2.443479 0.174660 12 1 0 -1.180032 2.442717 0.171864 13 6 0 -2.398388 -0.758682 -0.596837 14 1 0 -2.288408 -1.134385 -1.648848 15 1 0 -3.394202 -1.134138 -0.228460 16 6 0 -2.405012 0.764174 -0.584280 17 1 0 -2.322054 1.156855 -1.632433 18 1 0 -3.394904 1.125660 -0.186720 19 8 0 2.116153 0.005206 0.351897 20 6 0 1.448703 1.140845 -0.148005 21 8 0 1.914849 2.223334 0.169411 22 6 0 1.452097 -1.138048 -0.134643 23 8 0 1.921636 -2.215400 0.195013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392771 0.000000 3 C 2.393001 2.712235 0.000000 4 C 1.396129 2.392858 1.392540 0.000000 5 H 1.100698 2.172410 3.394032 2.171049 0.000000 6 H 2.171040 3.394511 2.171825 1.100721 2.508275 7 C 2.708754 2.163828 2.914153 3.051323 3.378577 8 H 3.380746 2.402395 3.612188 3.896894 4.059430 9 C 3.047117 2.916674 2.162282 2.706403 3.861213 10 H 3.896728 3.622294 2.399439 3.377114 4.816323 11 H 3.392507 3.803992 1.102474 2.164859 4.304579 12 H 2.165711 1.102377 3.803347 3.392842 2.506925 13 C 2.893766 2.520169 1.490311 2.498373 3.990391 14 H 3.830274 3.285703 2.151293 3.390078 4.927730 15 H 3.486920 3.267651 2.121213 2.994244 4.520459 16 C 2.495367 1.490163 2.520111 2.889102 3.474600 17 H 3.393833 2.152559 3.300620 3.838876 4.311944 18 H 2.975602 2.119077 3.251261 3.459900 3.815189 19 O 3.308398 3.710861 3.719741 3.316756 3.448376 20 C 2.892220 2.827430 3.769950 3.403481 3.082193 21 O 3.469038 3.368918 4.842033 4.275614 3.318128 22 C 3.392839 3.765424 2.834585 2.892565 3.892038 23 O 4.262039 4.836952 3.378484 3.466656 4.691890 6 7 8 9 10 6 H 0.000000 7 C 3.869834 0.000000 8 H 4.821174 1.092736 0.000000 9 C 3.376816 1.408772 2.235239 0.000000 10 H 4.052509 2.235348 2.698976 1.092948 0.000000 11 H 2.505002 3.665894 4.398716 2.560857 2.487203 12 H 4.306058 2.559878 2.493014 3.665924 4.407652 13 C 3.477217 3.088594 3.336487 2.724715 2.665830 14 H 4.309845 3.238894 3.312403 2.707849 2.223220 15 H 3.832587 4.189851 4.409746 3.792259 3.661128 16 C 3.984941 2.731841 2.668616 3.104528 3.363925 17 H 4.937407 2.736797 2.244836 3.284440 3.373131 18 H 4.488406 3.800553 3.675451 4.199631 4.434408 19 O 3.465971 2.360705 3.344964 2.360253 3.342923 20 C 3.911843 1.489367 2.251213 2.329624 3.348104 21 O 4.717431 2.503460 2.932198 3.538175 4.534947 22 C 3.085221 2.330288 3.349719 1.489355 2.249650 23 O 3.315315 3.538838 4.536624 2.503637 2.930613 11 12 13 14 15 11 H 0.000000 12 H 4.886215 0.000000 13 C 2.210311 3.510590 0.000000 14 H 2.497540 4.164031 1.122487 0.000000 15 H 2.592281 4.225718 1.126195 1.800079 0.000000 16 C 3.511803 2.211298 1.522921 2.179777 2.169951 17 H 4.183491 2.492618 2.178891 2.291546 2.892972 18 H 4.208976 2.601707 2.170711 2.910319 2.260184 19 O 4.120844 4.103499 4.675971 4.970092 5.656760 20 C 4.464615 2.950836 4.313903 4.625494 5.351238 21 O 5.607234 3.102648 5.299393 5.678707 6.294199 22 C 2.966322 4.454652 3.896636 4.035370 4.847208 23 O 3.123553 5.596331 4.627273 4.721535 5.441194 16 17 18 19 20 16 C 0.000000 17 H 1.122366 0.000000 18 H 1.126327 1.800574 0.000000 19 O 4.679038 4.996153 5.649538 0.000000 20 C 3.896580 4.052455 4.843786 1.408924 0.000000 21 O 4.621515 4.726030 5.433709 2.234707 1.220585 22 C 4.324108 4.664136 5.349814 1.408802 2.278934 23 O 5.310842 5.720189 6.290787 2.234623 3.406714 21 22 23 21 O 0.000000 22 C 3.406681 0.000000 23 O 4.438812 1.220585 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 -0.843057 0.689708 1.438937 2 6 0 -1.300739 1.354054 0.303604 3 6 0 -1.306163 -1.358146 0.290773 4 6 0 -0.849017 -0.706397 1.433319 5 1 0 -0.342578 1.240405 2.249979 6 1 0 -0.356226 -1.267819 2.241743 7 6 0 0.276057 0.703470 -1.027790 8 1 0 -0.146454 1.346998 -1.803309 9 6 0 0.279258 -0.705298 -1.026684 10 1 0 -0.135847 -1.351957 -1.803894 11 1 0 -1.159397 -2.445360 0.181805 12 1 0 -1.146641 2.440800 0.201271 13 6 0 -2.398523 -0.757378 -0.525839 14 1 0 -2.336766 -1.128127 -1.583530 15 1 0 -3.376388 -1.134883 -0.114032 16 6 0 -2.404748 0.765399 -0.505863 17 1 0 -2.369899 1.163001 -1.554865 18 1 0 -3.375448 1.124695 -0.061724 19 8 0 2.154620 0.003575 0.218834 20 6 0 1.464853 1.141313 -0.244673 21 8 0 1.944910 2.222463 0.056139 22 6 0 1.469126 -1.137615 -0.242150 23 8 0 1.953391 -2.216339 0.060622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579439 0.8580799 0.6511152 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 468.6353149523 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008916 0.000064 0.000602 Ang= 1.02 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) = -0.514936403903E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 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 0.000057163 0.001164629 0.000375803 2 6 0.000145487 0.000647050 -0.000330760 3 6 -0.000021213 -0.000864862 -0.000514453 4 6 0.000178450 -0.000998307 0.000435448 5 1 0.000002190 0.000031884 -0.000029735 6 1 0.000027047 -0.000021313 -0.000025436 7 6 0.000182048 -0.000573283 0.000405863 8 1 -0.000089723 0.000017840 0.000018460 9 6 0.000106371 0.000299977 -0.000134446 10 1 -0.000071495 0.000030371 -0.000006013 11 1 0.000019014 -0.000027140 0.000019949 12 1 -0.000010589 0.000023742 0.000043593 13 6 -0.000336147 0.000080949 0.000133159 14 1 -0.000000989 0.000150377 -0.000037182 15 1 0.000045925 0.000055151 0.000064608 16 6 -0.000166532 -0.000022043 -0.000243930 17 1 0.000160114 -0.000077732 0.000005976 18 1 -0.000010528 -0.000117380 -0.000057322 19 8 -0.000022922 0.000065745 -0.000040793 20 6 -0.000145770 0.000164071 -0.000042045 21 8 0.000024000 0.000030282 -0.000021033 22 6 -0.000037866 -0.000071258 0.000010908 23 8 -0.000034032 0.000011249 -0.000030618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164629 RMS 0.000277781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001285213 RMS 0.000141409 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05950 0.00128 0.00472 0.00909 0.00942 Eigenvalues --- 0.01114 0.01318 0.01397 0.01931 0.02250 Eigenvalues --- 0.02492 0.02656 0.02811 0.03307 0.03610 Eigenvalues --- 0.03701 0.03778 0.04145 0.04201 0.04373 Eigenvalues --- 0.04543 0.04592 0.04933 0.05298 0.06315 Eigenvalues --- 0.06458 0.07316 0.07595 0.08100 0.08151 Eigenvalues --- 0.08872 0.09631 0.09881 0.10355 0.12282 Eigenvalues --- 0.13528 0.15659 0.16934 0.18056 0.28145 Eigenvalues --- 0.31726 0.32336 0.32445 0.33164 0.37166 Eigenvalues --- 0.37872 0.39535 0.39771 0.40339 0.40912 Eigenvalues --- 0.41693 0.41861 0.42489 0.43500 0.44583 Eigenvalues --- 0.45539 0.49101 0.49477 0.54745 0.61869 Eigenvalues --- 0.73164 1.19504 1.20723 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D60 1 0.56225 0.55294 0.14618 -0.13516 -0.13264 D34 D64 D33 D3 D20 1 0.13204 -0.12691 0.12442 -0.12424 0.12017 RFO step: Lambda0=1.473011762D-08 Lambda=-2.50751254D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00887158 RMS(Int)= 0.00004424 Iteration 2 RMS(Cart)= 0.00005669 RMS(Int)= 0.00001165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63196 0.00033 0.00000 0.00060 0.00060 2.63256 R2 2.63830 0.00129 0.00000 0.00319 0.00319 2.64149 R3 2.08002 -0.00001 0.00000 -0.00014 -0.00014 2.07988 R4 4.08904 -0.00007 0.00000 -0.00357 -0.00357 4.08547 R5 2.08319 0.00002 0.00000 0.00002 0.00002 2.08321 R6 2.81600 0.00030 0.00000 0.00068 0.00068 2.81668 R7 2.63152 0.00054 0.00000 0.00101 0.00101 2.63253 R8 4.08612 0.00007 0.00000 0.00150 0.00150 4.08762 R9 2.08337 0.00003 0.00000 -0.00020 -0.00020 2.08318 R10 2.81628 0.00027 0.00000 0.00036 0.00036 2.81664 R11 2.08006 0.00000 0.00000 -0.00017 -0.00017 2.07990 R12 2.06497 0.00003 0.00000 0.00045 0.00045 2.06542 R13 2.66219 -0.00014 0.00000 -0.00110 -0.00111 2.66108 R14 2.81450 -0.00014 0.00000 0.00004 0.00004 2.81454 R15 2.06537 0.00001 0.00000 -0.00003 -0.00003 2.06534 R16 2.81447 -0.00008 0.00000 -0.00028 -0.00028 2.81419 R17 2.12119 -0.00002 0.00000 -0.00007 -0.00007 2.12112 R18 2.12820 -0.00004 0.00000 -0.00017 -0.00017 2.12803 R19 2.87790 0.00008 0.00000 0.00024 0.00024 2.87815 R20 2.12096 -0.00002 0.00000 0.00015 0.00015 2.12112 R21 2.12845 -0.00005 0.00000 -0.00043 -0.00043 2.12802 R22 2.66248 0.00002 0.00000 0.00011 0.00011 2.66259 R23 2.66225 0.00011 0.00000 0.00052 0.00052 2.66277 R24 2.30657 0.00003 0.00000 -0.00005 -0.00005 2.30652 R25 2.30657 -0.00003 0.00000 -0.00005 -0.00005 2.30652 A1 2.06270 -0.00013 0.00000 0.00050 0.00048 2.06318 A2 2.10763 0.00002 0.00000 -0.00032 -0.00031 2.10732 A3 2.10043 0.00010 0.00000 -0.00047 -0.00047 2.09996 A4 1.68976 0.00000 0.00000 -0.00110 -0.00109 1.68867 A5 2.09436 -0.00005 0.00000 -0.00052 -0.00051 2.09384 A6 2.09189 -0.00001 0.00000 0.00105 0.00103 2.09292 A7 1.70865 0.00012 0.00000 0.00216 0.00217 1.71082 A8 1.65778 -0.00016 0.00000 -0.00235 -0.00236 1.65542 A9 2.02925 0.00007 0.00000 -0.00002 0.00000 2.02925 A10 1.68897 -0.00004 0.00000 -0.00017 -0.00017 1.68880 A11 2.09318 -0.00001 0.00000 0.00091 0.00091 2.09408 A12 2.09616 -0.00008 0.00000 -0.00318 -0.00319 2.09297 A13 1.71117 0.00011 0.00000 -0.00006 -0.00005 1.71112 A14 1.65275 -0.00012 0.00000 0.00161 0.00159 1.65434 A15 2.02746 0.00011 0.00000 0.00173 0.00175 2.02921 A16 2.06318 -0.00011 0.00000 0.00007 0.00005 2.06323 A17 2.10038 0.00008 0.00000 -0.00045 -0.00045 2.09993 A18 2.10697 0.00003 0.00000 0.00038 0.00039 2.10736 A19 1.54865 -0.00012 0.00000 -0.00323 -0.00322 1.54543 A20 1.87741 0.00022 0.00000 0.00048 0.00045 1.87786 A21 1.74135 -0.00010 0.00000 0.00576 0.00578 1.74713 A22 2.20229 -0.00012 0.00000 -0.00038 -0.00039 2.20190 A23 2.10442 -0.00002 0.00000 -0.00149 -0.00149 2.10294 A24 1.86685 0.00014 0.00000 0.00066 0.00066 1.86751 A25 1.87626 0.00011 0.00000 0.00138 0.00136 1.87762 A26 1.54695 -0.00006 0.00000 -0.00051 -0.00049 1.54646 A27 1.74892 -0.00004 0.00000 -0.00344 -0.00344 1.74549 A28 2.20215 -0.00007 0.00000 -0.00040 -0.00041 2.20175 A29 1.86764 0.00000 0.00000 0.00001 0.00002 1.86766 A30 2.10165 0.00007 0.00000 0.00163 0.00163 2.10328 A31 1.92074 -0.00001 0.00000 0.00040 0.00041 1.92115 A32 1.87648 -0.00001 0.00000 -0.00102 -0.00100 1.87548 A33 1.98110 0.00016 0.00000 0.00119 0.00112 1.98222 A34 1.85627 0.00007 0.00000 0.00160 0.00159 1.85786 A35 1.92074 -0.00021 0.00000 -0.00212 -0.00210 1.91864 A36 1.90374 0.00001 0.00000 0.00003 0.00005 1.90379 A37 1.98132 0.00016 0.00000 0.00080 0.00074 1.98205 A38 1.92278 -0.00005 0.00000 -0.00166 -0.00163 1.92114 A39 1.87369 0.00001 0.00000 0.00189 0.00191 1.87560 A40 1.91966 -0.00011 0.00000 -0.00094 -0.00093 1.91873 A41 1.90462 -0.00007 0.00000 -0.00081 -0.00079 1.90384 A42 1.85699 0.00007 0.00000 0.00080 0.00079 1.85778 A43 1.88417 0.00004 0.00000 0.00008 0.00009 1.88425 A44 1.90324 -0.00010 0.00000 -0.00060 -0.00060 1.90264 A45 2.35168 0.00004 0.00000 0.00023 0.00023 2.35192 A46 2.02823 0.00006 0.00000 0.00036 0.00036 2.02859 A47 1.90283 -0.00007 0.00000 -0.00016 -0.00017 1.90266 A48 2.35205 -0.00001 0.00000 -0.00004 -0.00003 2.35201 A49 2.02827 0.00007 0.00000 0.00020 0.00021 2.02847 D1 -1.15179 0.00015 0.00000 0.00191 0.00192 -1.14987 D2 -2.95344 0.00002 0.00000 0.00017 0.00016 -2.95328 D3 0.58932 -0.00003 0.00000 -0.00128 -0.00129 0.58803 D4 1.82160 0.00010 0.00000 -0.00008 -0.00007 1.82154 D5 0.01995 -0.00003 0.00000 -0.00182 -0.00182 0.01813 D6 -2.72047 -0.00008 0.00000 -0.00327 -0.00327 -2.72374 D7 0.00524 -0.00003 0.00000 -0.00558 -0.00557 -0.00034 D8 2.97778 -0.00006 0.00000 -0.00559 -0.00558 2.97219 D9 -2.96888 0.00003 0.00000 -0.00361 -0.00361 -2.97249 D10 0.00366 0.00000 0.00000 -0.00362 -0.00362 0.00004 D11 -3.05678 0.00001 0.00000 0.00724 0.00724 -3.04954 D12 0.99655 0.00014 0.00000 0.00879 0.00879 1.00534 D13 -0.94794 -0.00004 0.00000 0.00557 0.00556 -0.94238 D14 -0.93335 -0.00001 0.00000 0.00694 0.00694 -0.92641 D15 3.11998 0.00012 0.00000 0.00848 0.00849 3.12847 D16 1.17549 -0.00006 0.00000 0.00526 0.00526 1.18075 D17 1.11611 0.00004 0.00000 0.00681 0.00683 1.12294 D18 -1.11374 0.00017 0.00000 0.00836 0.00837 -1.10536 D19 -3.05823 -0.00001 0.00000 0.00513 0.00515 -3.05309 D20 -0.57744 -0.00001 0.00000 0.01503 0.01502 -0.56242 D21 -2.73902 0.00006 0.00000 0.01696 0.01696 -2.72206 D22 1.52903 -0.00001 0.00000 0.01582 0.01581 1.54484 D23 1.18190 -0.00011 0.00000 0.01254 0.01253 1.19442 D24 -0.97969 -0.00004 0.00000 0.01447 0.01446 -0.96522 D25 -2.99482 -0.00010 0.00000 0.01333 0.01332 -2.98151 D26 2.95085 -0.00004 0.00000 0.01376 0.01375 2.96460 D27 0.78927 0.00003 0.00000 0.01569 0.01569 0.80495 D28 -1.22587 -0.00003 0.00000 0.01454 0.01454 -1.21133 D29 1.14890 -0.00013 0.00000 0.00044 0.00043 1.14933 D30 -1.82297 -0.00010 0.00000 0.00053 0.00052 -1.82245 D31 2.95273 -0.00001 0.00000 0.00050 0.00050 2.95323 D32 -0.01914 0.00001 0.00000 0.00059 0.00059 -0.01855 D33 -0.58675 0.00006 0.00000 -0.00066 -0.00065 -0.58740 D34 2.72456 0.00009 0.00000 -0.00056 -0.00055 2.72401 D35 -1.01201 -0.00003 0.00000 0.00941 0.00940 -1.00260 D36 3.04237 0.00004 0.00000 0.00974 0.00974 3.05211 D37 0.93608 -0.00002 0.00000 0.00845 0.00845 0.94452 D38 -3.13460 -0.00004 0.00000 0.00853 0.00852 -3.12608 D39 0.91978 0.00003 0.00000 0.00885 0.00885 0.92863 D40 -1.18651 -0.00003 0.00000 0.00757 0.00756 -1.17895 D41 1.10155 -0.00015 0.00000 0.00644 0.00642 1.10797 D42 -1.12726 -0.00008 0.00000 0.00677 0.00675 -1.12050 D43 3.04964 -0.00013 0.00000 0.00548 0.00546 3.05510 D44 2.70856 -0.00010 0.00000 0.01309 0.01308 2.72164 D45 -1.55986 -0.00003 0.00000 0.01464 0.01463 -1.54523 D46 0.54729 0.00007 0.00000 0.01471 0.01470 0.56199 D47 0.95235 0.00004 0.00000 0.01293 0.01293 0.96529 D48 2.96712 0.00010 0.00000 0.01447 0.01448 2.98160 D49 -1.20891 0.00021 0.00000 0.01455 0.01455 -1.19436 D50 -0.81650 -0.00005 0.00000 0.01185 0.01185 -0.80466 D51 1.19826 0.00002 0.00000 0.01339 0.01340 1.21166 D52 -2.97777 0.00012 0.00000 0.01347 0.01347 -2.96430 D53 0.00917 -0.00002 0.00000 -0.01069 -0.01070 -0.00153 D54 1.78092 -0.00004 0.00000 -0.01043 -0.01044 1.77047 D55 -1.85663 -0.00002 0.00000 -0.00738 -0.00739 -1.86402 D56 -1.76583 0.00002 0.00000 -0.00661 -0.00660 -1.77243 D57 0.00592 0.00000 0.00000 -0.00635 -0.00635 -0.00043 D58 2.65156 0.00002 0.00000 -0.00330 -0.00330 2.64826 D59 1.86657 0.00002 0.00000 -0.00372 -0.00372 1.86286 D60 -2.64486 0.00000 0.00000 -0.00346 -0.00347 -2.64833 D61 0.00078 0.00002 0.00000 -0.00041 -0.00041 0.00037 D62 1.94642 0.00020 0.00000 0.00314 0.00313 1.94955 D63 -1.20431 0.00015 0.00000 0.00214 0.00213 -1.20218 D64 -2.69024 0.00000 0.00000 0.00249 0.00249 -2.68776 D65 0.44221 -0.00005 0.00000 0.00148 0.00148 0.44370 D66 -0.00634 -0.00004 0.00000 0.00012 0.00012 -0.00622 D67 3.12611 -0.00009 0.00000 -0.00088 -0.00088 3.12523 D68 -1.94976 -0.00010 0.00000 0.00046 0.00047 -1.94929 D69 1.20211 -0.00007 0.00000 -0.00004 -0.00002 1.20209 D70 0.00502 0.00001 0.00000 0.00058 0.00058 0.00560 D71 -3.12630 0.00003 0.00000 0.00009 0.00008 -3.12621 D72 2.68495 -0.00002 0.00000 0.00276 0.00276 2.68772 D73 -0.44636 0.00001 0.00000 0.00227 0.00227 -0.44409 D74 0.02057 -0.00008 0.00000 -0.02040 -0.02041 0.00016 D75 2.18384 -0.00011 0.00000 -0.02272 -0.02273 2.16111 D76 -2.06838 -0.00013 0.00000 -0.02275 -0.02275 -2.09113 D77 -2.14070 -0.00001 0.00000 -0.02016 -0.02016 -2.16086 D78 0.02257 -0.00005 0.00000 -0.02248 -0.02248 0.00010 D79 2.05354 -0.00007 0.00000 -0.02251 -0.02250 2.03104 D80 2.11229 0.00002 0.00000 -0.02091 -0.02092 2.09137 D81 -2.00762 -0.00002 0.00000 -0.02322 -0.02323 -2.03086 D82 0.02334 -0.00004 0.00000 -0.02326 -0.02326 0.00009 D83 0.00949 0.00004 0.00000 0.00024 0.00024 0.00973 D84 -3.12487 0.00008 0.00000 0.00104 0.00103 -3.12384 D85 -0.00900 -0.00003 0.00000 -0.00050 -0.00050 -0.00950 D86 3.12447 -0.00005 0.00000 -0.00012 -0.00011 3.12435 Item Value Threshold Converged? Maximum Force 0.001285 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.042715 0.001800 NO RMS Displacement 0.008872 0.001200 NO Predicted change in Energy=-1.264999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937933 0.699907 1.430445 2 6 0 -1.342387 1.357513 0.270846 3 6 0 -1.341748 -1.357465 0.272897 4 6 0 -0.937409 -0.697909 1.431408 5 1 0 -0.478507 1.256262 2.261573 6 1 0 -0.477587 -1.252748 2.263341 7 6 0 0.297803 0.704422 -0.977040 8 1 0 -0.086080 1.349711 -1.771287 9 6 0 0.297658 -0.703760 -0.977667 10 1 0 -0.086730 -1.348102 -1.772383 11 1 0 -1.186373 -2.444437 0.175075 12 1 0 -1.187740 2.444495 0.171784 13 6 0 -2.401383 -0.762351 -0.590010 14 1 0 -2.303212 -1.145688 -1.640396 15 1 0 -3.394600 -1.130483 -0.207769 16 6 0 -2.401870 0.760699 -0.591110 17 1 0 -2.304049 1.142679 -1.642020 18 1 0 -3.395269 1.128799 -0.209324 19 8 0 2.117193 -0.000551 0.351001 20 6 0 1.451278 1.139403 -0.141235 21 8 0 1.920028 2.219238 0.181246 22 6 0 1.450543 -1.139872 -0.141970 23 8 0 1.918413 -2.220130 0.180378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393089 0.000000 3 C 2.394945 2.714979 0.000000 4 C 1.397817 2.394926 1.393073 0.000000 5 H 1.100626 2.172448 3.395818 2.172222 0.000000 6 H 2.172210 3.395788 2.172465 1.100633 2.509011 7 C 2.706113 2.161937 2.915793 3.048427 3.375766 8 H 3.376239 2.397641 3.617208 3.895481 4.052986 9 C 3.048930 2.915027 2.163074 2.707226 3.864815 10 H 3.895766 3.615496 2.399651 3.377970 4.817572 11 H 3.394787 3.806355 1.102370 2.165806 4.306939 12 H 2.165690 1.102387 3.806420 3.394704 2.506416 13 C 2.891733 2.521184 1.490502 2.496699 3.987954 14 H 3.834093 3.292726 2.151733 3.391446 4.931964 15 H 3.474087 3.260487 2.120558 2.985266 4.505308 16 C 2.496696 1.490524 2.521306 2.891844 3.476019 17 H 3.391513 2.151745 3.292970 3.834245 4.310863 18 H 2.985177 2.120659 3.260520 3.474181 3.824797 19 O 3.315062 3.717453 3.716394 3.314240 3.459411 20 C 2.893383 2.832305 3.769197 3.399228 3.084025 21 O 3.469410 3.375492 4.841527 4.270550 3.317838 22 C 3.400308 3.769325 2.831316 2.893642 3.903807 23 O 4.271768 4.841543 3.373633 3.469575 4.707643 6 7 8 9 10 6 H 0.000000 7 C 3.864170 0.000000 8 H 4.817084 1.092975 0.000000 9 C 3.377355 1.408183 2.234689 0.000000 10 H 4.055728 2.234567 2.697813 1.092933 0.000000 11 H 2.506662 3.666806 4.403923 2.561468 2.490735 12 H 4.306800 2.560173 2.487516 3.665945 4.401794 13 C 3.476074 3.096260 3.349157 2.727368 2.664344 14 H 4.310862 3.260097 3.340632 2.720117 2.229615 15 H 3.824957 4.194341 4.420663 3.795735 3.665703 16 C 3.988072 2.727700 2.665078 3.095403 3.346986 17 H 4.932127 2.721012 2.231359 3.258770 3.337287 18 H 4.505408 3.795822 3.665960 4.193606 4.418667 19 O 3.458024 2.360267 3.343909 2.360206 3.343940 20 C 3.901909 1.489389 2.250504 2.329744 3.348700 21 O 4.705142 2.503578 2.931370 3.538232 4.535379 22 C 3.084793 2.329715 3.348718 1.489204 2.250515 23 O 3.318942 3.538220 4.535500 2.503456 2.931605 11 12 13 14 15 11 H 0.000000 12 H 4.888933 0.000000 13 C 2.211565 3.512423 0.000000 14 H 2.496000 4.173450 1.122451 0.000000 15 H 2.597944 4.218383 1.126104 1.801050 0.000000 16 C 3.512459 2.211626 1.523050 2.178312 2.170030 17 H 4.173541 2.496148 2.178380 2.288368 2.900628 18 H 4.218412 2.597976 2.170064 2.900663 2.259282 19 O 4.113038 4.114966 4.677967 4.981665 5.654099 20 C 4.461072 2.960686 4.319845 4.643847 5.351574 21 O 5.603537 3.115934 5.306534 5.698847 6.294222 22 C 2.959009 4.461688 3.896229 4.041781 4.845599 23 O 3.112882 5.604193 4.623771 4.721415 5.437472 16 17 18 19 20 16 C 0.000000 17 H 1.122448 0.000000 18 H 1.126099 1.800991 0.000000 19 O 4.678569 4.982619 5.654788 0.000000 20 C 3.897763 4.044113 4.847036 1.408983 0.000000 21 O 4.626302 4.725051 5.440034 2.234984 1.220559 22 C 4.319141 4.642969 5.351009 1.409076 2.279275 23 O 5.305222 5.697263 6.293044 2.234985 3.407068 21 22 23 21 O 0.000000 22 C 3.407126 0.000000 23 O 4.439369 1.220560 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 -0.847377 0.700304 1.435807 2 6 0 -1.304019 1.357846 0.295713 3 6 0 -1.303738 -1.357132 0.298065 4 6 0 -0.847042 -0.697512 1.436917 5 1 0 -0.350551 1.256675 2.245122 6 1 0 -0.349968 -1.252335 2.247154 7 6 0 0.277638 0.704331 -1.025366 8 1 0 -0.141847 1.349595 -1.801420 9 6 0 0.277230 -0.703852 -1.025814 10 1 0 -0.142995 -1.348218 -1.802155 11 1 0 -1.153151 -2.444142 0.193414 12 1 0 -1.153854 2.444790 0.189591 13 6 0 -2.401407 -0.761935 -0.515851 14 1 0 -2.351152 -1.145409 -1.569568 15 1 0 -3.376282 -1.129853 -0.088809 16 6 0 -2.401690 0.761114 -0.517115 17 1 0 -2.351682 1.142958 -1.571432 18 1 0 -3.376645 1.129429 -0.090608 19 8 0 2.155403 -0.000802 0.218679 20 6 0 1.467988 1.139209 -0.242915 21 8 0 1.951093 2.219001 0.057791 22 6 0 1.466842 -1.140066 -0.243337 23 8 0 1.948703 -2.220367 0.057541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576402 0.8578450 0.6507835 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 468.5960064127 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001359 0.000074 0.000479 Ang= 0.17 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) = -0.515041037861E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9989 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 0.000005891 -0.000478123 -0.000157167 2 6 -0.000040575 -0.000082183 0.000281688 3 6 -0.000005170 0.000153501 0.000228884 4 6 -0.000037690 0.000434447 -0.000168051 5 1 -0.000017271 -0.000017611 -0.000009941 6 1 -0.000016015 0.000017612 -0.000019412 7 6 0.000141608 0.000210002 -0.000103056 8 1 0.000024746 -0.000015405 -0.000020917 9 6 0.000095047 -0.000168907 -0.000051141 10 1 -0.000007608 -0.000015179 0.000019490 11 1 0.000000956 0.000020038 0.000003569 12 1 -0.000024738 -0.000013042 0.000004036 13 6 -0.000008602 0.000041195 -0.000027652 14 1 -0.000032117 -0.000010950 0.000006249 15 1 -0.000002262 0.000002406 -0.000003005 16 6 0.000034361 -0.000047514 -0.000023709 17 1 -0.000018443 0.000000862 0.000003172 18 1 0.000005022 -0.000003493 0.000006045 19 8 -0.000037550 -0.000011202 -0.000065093 20 6 -0.000072750 -0.000059652 0.000035937 21 8 0.000002669 -0.000030939 0.000000547 22 6 -0.000007270 0.000050990 0.000063682 23 8 0.000017765 0.000023147 -0.000004154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478123 RMS 0.000106857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491576 RMS 0.000053547 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06139 0.00070 0.00329 0.00911 0.00942 Eigenvalues --- 0.01101 0.01298 0.01393 0.01933 0.02243 Eigenvalues --- 0.02495 0.02647 0.02812 0.03307 0.03627 Eigenvalues --- 0.03686 0.03771 0.04145 0.04207 0.04409 Eigenvalues --- 0.04544 0.04597 0.04934 0.05276 0.06311 Eigenvalues --- 0.06459 0.07311 0.07617 0.08100 0.08161 Eigenvalues --- 0.08885 0.09626 0.09884 0.10369 0.12281 Eigenvalues --- 0.13527 0.15657 0.16933 0.18046 0.28148 Eigenvalues --- 0.31751 0.32336 0.32445 0.33164 0.37226 Eigenvalues --- 0.37997 0.39533 0.39772 0.40360 0.40913 Eigenvalues --- 0.41703 0.41861 0.42489 0.43500 0.44584 Eigenvalues --- 0.45693 0.49099 0.49481 0.54712 0.62186 Eigenvalues --- 0.73201 1.19504 1.20723 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D6 1 0.55890 0.55667 0.14083 -0.13751 -0.13532 D34 D33 D64 D3 D72 1 0.13313 0.12557 -0.12403 -0.12190 0.12181 RFO step: Lambda0=1.109993781D-07 Lambda=-1.61493657D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082762 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 -0.00015 0.00000 -0.00010 -0.00010 2.63246 R2 2.64149 -0.00049 0.00000 -0.00135 -0.00135 2.64014 R3 2.07988 -0.00002 0.00000 0.00001 0.00001 2.07989 R4 4.08547 0.00010 0.00000 0.00074 0.00074 4.08621 R5 2.08321 -0.00002 0.00000 -0.00004 -0.00004 2.08317 R6 2.81668 -0.00001 0.00000 0.00001 0.00001 2.81669 R7 2.63253 -0.00018 0.00000 -0.00002 -0.00002 2.63250 R8 4.08762 0.00005 0.00000 -0.00139 -0.00139 4.08622 R9 2.08318 -0.00002 0.00000 -0.00001 -0.00001 2.08317 R10 2.81664 0.00001 0.00000 0.00003 0.00003 2.81667 R11 2.07990 -0.00003 0.00000 -0.00001 -0.00001 2.07989 R12 2.06542 0.00000 0.00000 -0.00010 -0.00010 2.06533 R13 2.66108 0.00009 0.00000 0.00062 0.00062 2.66170 R14 2.81454 -0.00007 0.00000 -0.00018 -0.00018 2.81436 R15 2.06534 0.00000 0.00000 -0.00003 -0.00003 2.06532 R16 2.81419 -0.00001 0.00000 0.00003 0.00003 2.81421 R17 2.12112 0.00000 0.00000 -0.00006 -0.00006 2.12106 R18 2.12803 0.00000 0.00000 0.00005 0.00005 2.12807 R19 2.87815 -0.00009 0.00000 -0.00022 -0.00022 2.87793 R20 2.12112 0.00000 0.00000 -0.00003 -0.00003 2.12109 R21 2.12802 0.00000 0.00000 0.00004 0.00004 2.12806 R22 2.66259 -0.00005 0.00000 -0.00010 -0.00010 2.66249 R23 2.66277 -0.00007 0.00000 -0.00024 -0.00024 2.66253 R24 2.30652 -0.00003 0.00000 0.00001 0.00001 2.30653 R25 2.30652 -0.00001 0.00000 0.00002 0.00002 2.30654 A1 2.06318 0.00006 0.00000 0.00006 0.00006 2.06325 A2 2.10732 -0.00002 0.00000 -0.00020 -0.00020 2.10712 A3 2.09996 -0.00003 0.00000 0.00024 0.00024 2.10020 A4 1.68867 -0.00003 0.00000 -0.00031 -0.00031 1.68836 A5 2.09384 0.00003 0.00000 0.00013 0.00013 2.09397 A6 2.09292 -0.00002 0.00000 0.00022 0.00022 2.09314 A7 1.71082 -0.00003 0.00000 0.00027 0.00027 1.71109 A8 1.65542 0.00007 0.00000 0.00007 0.00007 1.65548 A9 2.02925 -0.00002 0.00000 -0.00035 -0.00035 2.02890 A10 1.68880 -0.00003 0.00000 0.00012 0.00012 1.68892 A11 2.09408 0.00001 0.00000 -0.00021 -0.00021 2.09387 A12 2.09297 -0.00001 0.00000 -0.00011 -0.00011 2.09286 A13 1.71112 -0.00004 0.00000 -0.00005 -0.00005 1.71106 A14 1.65434 0.00008 0.00000 0.00090 0.00090 1.65524 A15 2.02921 -0.00001 0.00000 -0.00005 -0.00005 2.02916 A16 2.06323 0.00008 0.00000 0.00003 0.00003 2.06326 A17 2.09993 -0.00004 0.00000 0.00023 0.00023 2.10016 A18 2.10736 -0.00004 0.00000 -0.00022 -0.00022 2.10714 A19 1.54543 0.00005 0.00000 0.00116 0.00116 1.54658 A20 1.87786 -0.00007 0.00000 -0.00058 -0.00058 1.87728 A21 1.74713 0.00000 0.00000 -0.00068 -0.00068 1.74644 A22 2.20190 0.00002 0.00000 -0.00005 -0.00005 2.20185 A23 2.10294 0.00000 0.00000 0.00019 0.00019 2.10313 A24 1.86751 -0.00002 0.00000 -0.00015 -0.00015 1.86737 A25 1.87762 -0.00005 0.00000 0.00017 0.00017 1.87779 A26 1.54646 0.00002 0.00000 0.00065 0.00065 1.54711 A27 1.74549 0.00002 0.00000 -0.00065 -0.00065 1.74484 A28 2.20175 0.00003 0.00000 -0.00008 -0.00008 2.20167 A29 1.86766 -0.00003 0.00000 -0.00012 -0.00012 1.86753 A30 2.10328 0.00000 0.00000 0.00007 0.00007 2.10335 A31 1.92115 0.00003 0.00000 0.00032 0.00032 1.92147 A32 1.87548 0.00002 0.00000 -0.00010 -0.00010 1.87538 A33 1.98222 -0.00007 0.00000 -0.00035 -0.00035 1.98187 A34 1.85786 -0.00002 0.00000 -0.00024 -0.00024 1.85763 A35 1.91864 0.00005 0.00000 0.00036 0.00036 1.91899 A36 1.90379 -0.00001 0.00000 0.00001 0.00001 1.90380 A37 1.98205 -0.00003 0.00000 -0.00003 -0.00003 1.98202 A38 1.92114 0.00002 0.00000 0.00013 0.00013 1.92128 A39 1.87560 0.00000 0.00000 -0.00014 -0.00014 1.87546 A40 1.91873 0.00003 0.00000 0.00021 0.00021 1.91895 A41 1.90384 -0.00002 0.00000 -0.00008 -0.00008 1.90376 A42 1.85778 -0.00001 0.00000 -0.00011 -0.00011 1.85767 A43 1.88425 0.00003 0.00000 0.00008 0.00008 1.88433 A44 1.90264 0.00002 0.00000 0.00014 0.00014 1.90278 A45 2.35192 0.00001 0.00000 0.00008 0.00008 2.35200 A46 2.02859 -0.00003 0.00000 -0.00022 -0.00022 2.02837 A47 1.90266 0.00000 0.00000 0.00007 0.00007 1.90273 A48 2.35201 0.00002 0.00000 0.00005 0.00005 2.35206 A49 2.02847 -0.00002 0.00000 -0.00012 -0.00012 2.02835 D1 -1.14987 -0.00006 0.00000 -0.00027 -0.00027 -1.15015 D2 -2.95328 -0.00002 0.00000 -0.00043 -0.00043 -2.95371 D3 0.58803 -0.00001 0.00000 -0.00034 -0.00034 0.58770 D4 1.82154 -0.00004 0.00000 0.00041 0.00041 1.82195 D5 0.01813 0.00001 0.00000 0.00025 0.00025 0.01838 D6 -2.72374 0.00002 0.00000 0.00035 0.00035 -2.72340 D7 -0.00034 0.00000 0.00000 0.00016 0.00016 -0.00018 D8 2.97219 0.00002 0.00000 0.00041 0.00041 2.97260 D9 -2.97249 -0.00002 0.00000 -0.00047 -0.00047 -2.97297 D10 0.00004 0.00000 0.00000 -0.00022 -0.00022 -0.00018 D11 -3.04954 -0.00002 0.00000 0.00064 0.00064 -3.04890 D12 1.00534 -0.00005 0.00000 0.00038 0.00038 1.00572 D13 -0.94238 -0.00001 0.00000 0.00100 0.00100 -0.94138 D14 -0.92641 0.00000 0.00000 0.00076 0.00076 -0.92565 D15 3.12847 -0.00003 0.00000 0.00049 0.00049 3.12897 D16 1.18075 0.00001 0.00000 0.00112 0.00112 1.18187 D17 1.12294 -0.00001 0.00000 0.00046 0.00046 1.12340 D18 -1.10536 -0.00004 0.00000 0.00019 0.00019 -1.10517 D19 -3.05309 0.00000 0.00000 0.00082 0.00082 -3.05226 D20 -0.56242 0.00004 0.00000 0.00114 0.00114 -0.56128 D21 -2.72206 0.00000 0.00000 0.00078 0.00078 -2.72129 D22 1.54484 0.00000 0.00000 0.00092 0.00092 1.54576 D23 1.19442 0.00004 0.00000 0.00085 0.00085 1.19527 D24 -0.96522 0.00001 0.00000 0.00049 0.00049 -0.96473 D25 -2.98151 0.00000 0.00000 0.00063 0.00064 -2.98087 D26 2.96460 0.00004 0.00000 0.00113 0.00113 2.96572 D27 0.80495 0.00001 0.00000 0.00077 0.00077 0.80572 D28 -1.21133 0.00000 0.00000 0.00091 0.00091 -1.21042 D29 1.14933 0.00007 0.00000 0.00031 0.00031 1.14964 D30 -1.82245 0.00005 0.00000 0.00002 0.00002 -1.82244 D31 2.95323 0.00001 0.00000 0.00027 0.00027 2.95350 D32 -0.01855 -0.00001 0.00000 -0.00003 -0.00003 -0.01858 D33 -0.58740 -0.00001 0.00000 -0.00079 -0.00079 -0.58819 D34 2.72401 -0.00003 0.00000 -0.00109 -0.00109 2.72292 D35 -1.00260 0.00003 0.00000 0.00025 0.00025 -1.00235 D36 3.05211 0.00000 0.00000 0.00005 0.00005 3.05215 D37 0.94452 -0.00001 0.00000 -0.00010 -0.00010 0.94442 D38 -3.12608 0.00003 0.00000 0.00045 0.00045 -3.12562 D39 0.92863 0.00000 0.00000 0.00025 0.00025 0.92888 D40 -1.17895 -0.00001 0.00000 0.00010 0.00010 -1.17885 D41 1.10797 0.00003 0.00000 0.00033 0.00033 1.10830 D42 -1.12050 0.00000 0.00000 0.00012 0.00012 -1.12038 D43 3.05510 -0.00001 0.00000 -0.00002 -0.00002 3.05507 D44 2.72164 0.00001 0.00000 0.00188 0.00188 2.72352 D45 -1.54523 0.00001 0.00000 0.00171 0.00171 -1.54352 D46 0.56199 -0.00003 0.00000 0.00143 0.00143 0.56342 D47 0.96529 -0.00001 0.00000 0.00123 0.00123 0.96651 D48 2.98160 -0.00001 0.00000 0.00105 0.00105 2.98266 D49 -1.19436 -0.00004 0.00000 0.00077 0.00077 -1.19359 D50 -0.80466 0.00000 0.00000 0.00083 0.00083 -0.80383 D51 1.21166 0.00000 0.00000 0.00066 0.00066 1.21232 D52 -2.96430 -0.00004 0.00000 0.00037 0.00037 -2.96393 D53 -0.00153 0.00001 0.00000 -0.00035 -0.00035 -0.00188 D54 1.77047 0.00001 0.00000 0.00061 0.00061 1.77109 D55 -1.86402 0.00003 0.00000 0.00036 0.00036 -1.86365 D56 -1.77243 -0.00001 0.00000 -0.00139 -0.00139 -1.77383 D57 -0.00043 -0.00001 0.00000 -0.00043 -0.00043 -0.00086 D58 2.64826 0.00000 0.00000 -0.00068 -0.00068 2.64758 D59 1.86286 -0.00002 0.00000 -0.00143 -0.00143 1.86143 D60 -2.64833 -0.00002 0.00000 -0.00046 -0.00046 -2.64879 D61 0.00037 -0.00001 0.00000 -0.00071 -0.00071 -0.00035 D62 1.94955 -0.00006 0.00000 -0.00008 -0.00008 1.94947 D63 -1.20218 -0.00006 0.00000 -0.00016 -0.00016 -1.20235 D64 -2.68776 0.00001 0.00000 0.00092 0.00092 -2.68684 D65 0.44370 0.00000 0.00000 0.00083 0.00083 0.44453 D66 -0.00622 0.00003 0.00000 0.00087 0.00087 -0.00535 D67 3.12523 0.00003 0.00000 0.00079 0.00079 3.12603 D68 -1.94929 0.00005 0.00000 0.00045 0.00045 -1.94884 D69 1.20209 0.00005 0.00000 0.00080 0.00080 1.20288 D70 0.00560 -0.00001 0.00000 0.00033 0.00033 0.00593 D71 -3.12621 -0.00001 0.00000 0.00068 0.00068 -3.12553 D72 2.68772 0.00001 0.00000 0.00005 0.00005 2.68777 D73 -0.44409 0.00001 0.00000 0.00040 0.00040 -0.44369 D74 0.00016 0.00000 0.00000 -0.00155 -0.00155 -0.00140 D75 2.16111 0.00003 0.00000 -0.00124 -0.00124 2.15987 D76 -2.09113 0.00003 0.00000 -0.00130 -0.00130 -2.09243 D77 -2.16086 -0.00003 0.00000 -0.00199 -0.00199 -2.16285 D78 0.00010 0.00000 0.00000 -0.00167 -0.00167 -0.00157 D79 2.03104 0.00000 0.00000 -0.00173 -0.00173 2.02931 D80 2.09137 -0.00003 0.00000 -0.00191 -0.00191 2.08946 D81 -2.03086 0.00000 0.00000 -0.00159 -0.00159 -2.03245 D82 0.00009 0.00000 0.00000 -0.00166 -0.00166 -0.00157 D83 0.00973 -0.00003 0.00000 -0.00066 -0.00066 0.00906 D84 -3.12384 -0.00003 0.00000 -0.00060 -0.00060 -3.12444 D85 -0.00950 0.00003 0.00000 0.00022 0.00022 -0.00928 D86 3.12435 0.00003 0.00000 -0.00006 -0.00006 3.12430 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004194 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-7.519826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937448 0.699717 1.429970 2 6 0 -1.342478 1.357374 0.270662 3 6 0 -1.341038 -1.356974 0.272382 4 6 0 -0.936600 -0.697383 1.430823 5 1 0 -0.478417 1.256342 2.261145 6 1 0 -0.476731 -1.252396 2.262609 7 6 0 0.298229 0.704809 -0.977498 8 1 0 -0.084527 1.350138 -1.772187 9 6 0 0.297625 -0.703703 -0.978105 10 1 0 -0.086420 -1.347855 -1.773121 11 1 0 -1.185553 -2.443946 0.174789 12 1 0 -1.188532 2.444444 0.171731 13 6 0 -2.401749 -0.762443 -0.589629 14 1 0 -2.305432 -1.146630 -1.639841 15 1 0 -3.394474 -1.130169 -0.205652 16 6 0 -2.401845 0.760490 -0.591397 17 1 0 -2.303921 1.142205 -1.642377 18 1 0 -3.395224 1.128933 -0.209831 19 8 0 2.116448 -0.000950 0.351717 20 6 0 1.450839 1.139187 -0.140354 21 8 0 1.919356 2.218758 0.183366 22 6 0 1.450030 -1.140004 -0.141820 23 8 0 1.917900 -2.220309 0.180402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393038 0.000000 3 C 2.394342 2.714348 0.000000 4 C 1.397101 2.394313 1.393060 0.000000 5 H 1.100633 2.172287 3.395396 2.171729 0.000000 6 H 2.171704 3.395331 2.172319 1.100631 2.508739 7 C 2.706072 2.162329 2.915536 3.048107 3.375823 8 H 3.377029 2.399109 3.617670 3.895849 4.053605 9 C 3.048576 2.915029 2.162336 2.706711 3.864810 10 H 3.895715 3.615660 2.399632 3.378043 4.817760 11 H 3.394062 3.805765 1.102365 2.165660 4.306397 12 H 2.165705 1.102365 3.805807 3.394091 2.506292 13 C 2.891517 2.521067 1.490516 2.496622 3.987682 14 H 3.834595 3.293530 2.151952 3.391829 4.932540 15 H 3.472855 3.259667 2.120508 2.984376 4.503766 16 C 2.496813 1.490528 2.520928 2.891662 3.475980 17 H 3.391512 2.151834 3.292315 3.833824 4.310797 18 H 2.985604 2.120572 3.260665 3.474479 3.824881 19 O 3.313585 3.716959 3.714742 3.312188 3.458327 20 C 2.891879 2.831812 3.767725 3.397271 3.082686 21 O 3.467396 3.374784 4.839830 4.268081 3.315528 22 C 3.399287 3.768970 2.829965 2.892252 3.903284 23 O 4.270947 4.841283 3.372608 3.468577 4.707327 6 7 8 9 10 6 H 0.000000 7 C 3.863873 0.000000 8 H 4.817322 1.092924 0.000000 9 C 3.376821 1.408512 2.234920 0.000000 10 H 4.055684 2.234815 2.697994 1.092920 0.000000 11 H 2.506235 3.666611 4.404321 2.560747 2.490755 12 H 4.306397 2.560765 2.489005 3.666280 4.402117 13 C 3.475775 3.097282 3.351263 2.727817 2.665354 14 H 4.310969 3.262756 3.344217 2.722128 2.232100 15 H 3.823674 4.195110 4.422862 3.796071 3.667093 16 C 3.987872 2.728109 2.666817 3.095245 3.347056 17 H 4.931699 2.721133 2.232889 3.258323 3.336885 18 H 4.505695 3.796155 3.667506 4.193558 4.418885 19 O 3.455750 2.360260 3.343755 2.360171 3.343908 20 C 3.899927 1.489296 2.250495 2.329801 3.348802 21 O 4.702489 2.503537 2.931592 3.538333 4.535605 22 C 3.083232 2.329879 3.348696 1.489217 2.250560 23 O 3.317634 3.538415 4.535462 2.503503 2.931676 11 12 13 14 15 11 H 0.000000 12 H 4.888391 0.000000 13 C 2.211542 3.512220 0.000000 14 H 2.496004 4.174335 1.122419 0.000000 15 H 2.598091 4.217399 1.126127 1.800884 0.000000 16 C 3.512095 2.211378 1.522934 2.178448 2.169954 17 H 4.172927 2.496178 2.178424 2.288837 2.901236 18 H 4.218535 2.597239 2.169917 2.900132 2.259106 19 O 4.111295 4.115244 4.677618 4.983163 5.652969 20 C 4.459677 2.960974 4.319778 4.645750 5.350822 21 O 5.601906 3.116093 5.306320 5.700768 6.293126 22 C 2.957500 4.461904 3.896061 4.043217 4.844935 23 O 3.111505 5.604455 4.623601 4.722563 5.436797 16 17 18 19 20 16 C 0.000000 17 H 1.122433 0.000000 18 H 1.126119 1.800918 0.000000 19 O 4.678058 4.982256 5.654246 0.000000 20 C 3.897438 4.044045 4.846572 1.408929 0.000000 21 O 4.625968 4.725290 5.439401 2.234791 1.220564 22 C 4.318673 4.642445 5.350625 1.408949 2.279192 23 O 5.304812 5.696735 6.292772 2.234799 3.406941 21 22 23 21 O 0.000000 22 C 3.406948 0.000000 23 O 4.439069 1.220569 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 -0.846466 0.700609 1.435174 2 6 0 -1.304247 1.357584 0.295272 3 6 0 -1.302539 -1.356762 0.298472 4 6 0 -0.845482 -0.696490 1.436784 5 1 0 -0.349865 1.257730 2.244122 6 1 0 -0.347937 -1.251006 2.246937 7 6 0 0.277582 0.704376 -1.026397 8 1 0 -0.141238 1.349234 -1.803077 9 6 0 0.277049 -0.704135 -1.026172 10 1 0 -0.142981 -1.348760 -1.802385 11 1 0 -1.151613 -2.443783 0.194474 12 1 0 -1.155072 2.444604 0.188769 13 6 0 -2.401682 -0.762772 -0.514362 14 1 0 -2.353568 -1.147557 -1.567666 15 1 0 -3.375741 -1.130322 -0.085084 16 6 0 -2.401965 0.760159 -0.516992 17 1 0 -2.352336 1.141277 -1.571573 18 1 0 -3.376840 1.128777 -0.090512 19 8 0 2.154856 -0.000540 0.218498 20 6 0 1.467315 1.139285 -0.243202 21 8 0 1.950099 2.219062 0.058090 22 6 0 1.466600 -1.139907 -0.243330 23 8 0 1.948821 -2.220006 0.057728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578607 0.8581093 0.6509685 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 468.6256488269 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000144 -0.000111 -0.000102 Ang= 0.02 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) = -0.515046781784E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9989 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 0.000007491 0.000103570 0.000044312 2 6 0.000015745 0.000045743 -0.000062833 3 6 0.000004260 -0.000037840 -0.000049407 4 6 0.000017041 -0.000112418 0.000039002 5 1 0.000002654 0.000002602 0.000003630 6 1 0.000003642 -0.000005139 0.000003002 7 6 -0.000007156 0.000005850 0.000044018 8 1 -0.000009434 -0.000007907 -0.000006951 9 6 -0.000009500 -0.000018600 0.000027706 10 1 0.000000007 -0.000001864 -0.000002376 11 1 -0.000000400 -0.000002394 -0.000006187 12 1 0.000006374 0.000004262 0.000008481 13 6 -0.000013036 -0.000013397 0.000001458 14 1 0.000013107 0.000003662 -0.000001340 15 1 -0.000002619 0.000002117 -0.000001076 16 6 -0.000009475 0.000018954 -0.000009240 17 1 0.000007061 -0.000002359 -0.000000778 18 1 -0.000000707 0.000000248 0.000000132 19 8 0.000003730 0.000002917 0.000006398 20 6 -0.000025098 0.000014689 -0.000025532 21 8 0.000000965 0.000011914 0.000000368 22 6 -0.000001265 -0.000004539 -0.000012792 23 8 -0.000003390 -0.000010071 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112418 RMS 0.000025312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125779 RMS 0.000014170 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06275 -0.00073 0.00398 0.00869 0.00928 Eigenvalues --- 0.01094 0.01271 0.01367 0.01930 0.02238 Eigenvalues --- 0.02550 0.02643 0.02815 0.03310 0.03645 Eigenvalues --- 0.03680 0.03768 0.04144 0.04205 0.04431 Eigenvalues --- 0.04547 0.04603 0.04932 0.05269 0.06284 Eigenvalues --- 0.06461 0.07308 0.07663 0.08102 0.08217 Eigenvalues --- 0.08892 0.09629 0.09894 0.10416 0.12282 Eigenvalues --- 0.13527 0.15656 0.16933 0.18039 0.28154 Eigenvalues --- 0.31777 0.32336 0.32445 0.33164 0.37271 Eigenvalues --- 0.38192 0.39533 0.39773 0.40387 0.40914 Eigenvalues --- 0.41723 0.41861 0.42489 0.43500 0.44586 Eigenvalues --- 0.45901 0.49097 0.49485 0.54667 0.62607 Eigenvalues --- 0.73252 1.19504 1.20727 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D34 D60 1 0.55830 0.55787 0.14410 0.13127 -0.13089 D6 D33 D64 D46 D3 1 -0.13086 0.12668 -0.12511 -0.12414 -0.11783 RFO step: Lambda0=1.330454931D-08 Lambda=-7.26794848D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06333166 RMS(Int)= 0.00253121 Iteration 2 RMS(Cart)= 0.00310455 RMS(Int)= 0.00061470 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00061469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 0.00005 0.00000 -0.00012 -0.00009 2.63237 R2 2.64014 0.00013 0.00000 -0.01605 -0.01585 2.62429 R3 2.07989 0.00001 0.00000 -0.00039 -0.00039 2.07951 R4 4.08621 -0.00003 0.00000 -0.01083 -0.01102 4.07519 R5 2.08317 0.00000 0.00000 -0.00054 -0.00054 2.08263 R6 2.81669 0.00001 0.00000 -0.00107 -0.00112 2.81557 R7 2.63250 0.00005 0.00000 -0.00009 0.00007 2.63257 R8 4.08622 -0.00002 0.00000 -0.00545 -0.00546 4.08076 R9 2.08317 0.00000 0.00000 0.00033 0.00033 2.08349 R10 2.81667 0.00001 0.00000 -0.00004 0.00009 2.81675 R11 2.07989 0.00001 0.00000 0.00022 0.00022 2.08011 R12 2.06533 0.00000 0.00000 -0.00062 -0.00062 2.06471 R13 2.66170 0.00002 0.00000 0.00046 -0.00025 2.66145 R14 2.81436 -0.00003 0.00000 0.00380 0.00370 2.81807 R15 2.06532 0.00000 0.00000 0.00024 0.00024 2.06556 R16 2.81421 -0.00001 0.00000 0.00264 0.00250 2.81671 R17 2.12106 0.00000 0.00000 0.00091 0.00091 2.12198 R18 2.12807 0.00000 0.00000 -0.00075 -0.00075 2.12732 R19 2.87793 0.00003 0.00000 -0.00326 -0.00313 2.87480 R20 2.12109 0.00000 0.00000 -0.00185 -0.00185 2.11924 R21 2.12806 0.00000 0.00000 0.00140 0.00140 2.12946 R22 2.66249 0.00002 0.00000 -0.00263 -0.00229 2.66020 R23 2.66253 0.00002 0.00000 -0.00178 -0.00147 2.66106 R24 2.30653 0.00001 0.00000 -0.00039 -0.00039 2.30615 R25 2.30654 0.00001 0.00000 -0.00054 -0.00054 2.30600 A1 2.06325 -0.00002 0.00000 -0.00448 -0.00531 2.05794 A2 2.10712 0.00001 0.00000 0.00043 0.00082 2.10793 A3 2.10020 0.00001 0.00000 0.00473 0.00517 2.10537 A4 1.68836 0.00001 0.00000 0.00775 0.00839 1.69675 A5 2.09397 -0.00001 0.00000 0.00502 0.00515 2.09913 A6 2.09314 0.00000 0.00000 -0.01843 -0.01978 2.07336 A7 1.71109 0.00001 0.00000 -0.01684 -0.01677 1.69432 A8 1.65548 -0.00002 0.00000 0.03041 0.02989 1.68537 A9 2.02890 0.00000 0.00000 0.00508 0.00606 2.03496 A10 1.68892 0.00001 0.00000 -0.00363 -0.00317 1.68574 A11 2.09387 0.00000 0.00000 -0.00549 -0.00539 2.08848 A12 2.09286 0.00000 0.00000 0.01288 0.01190 2.10477 A13 1.71106 0.00001 0.00000 0.01046 0.01059 1.72166 A14 1.65524 -0.00002 0.00000 -0.01393 -0.01459 1.64065 A15 2.02916 0.00000 0.00000 -0.00454 -0.00365 2.02551 A16 2.06326 -0.00001 0.00000 0.00472 0.00405 2.06731 A17 2.10016 0.00001 0.00000 0.00007 0.00041 2.10057 A18 2.10714 0.00000 0.00000 -0.00457 -0.00423 2.10291 A19 1.54658 -0.00001 0.00000 -0.00435 -0.00407 1.54251 A20 1.87728 0.00002 0.00000 0.00893 0.00798 1.88526 A21 1.74644 -0.00001 0.00000 -0.01242 -0.01180 1.73465 A22 2.20185 -0.00001 0.00000 0.00279 0.00258 2.20444 A23 2.10313 0.00000 0.00000 0.00216 0.00222 2.10534 A24 1.86737 0.00001 0.00000 -0.00124 -0.00109 1.86628 A25 1.87779 0.00001 0.00000 -0.01171 -0.01263 1.86516 A26 1.54711 -0.00001 0.00000 0.00525 0.00563 1.55274 A27 1.74484 0.00000 0.00000 0.02708 0.02768 1.77252 A28 2.20167 -0.00001 0.00000 0.00091 0.00062 2.20229 A29 1.86753 0.00000 0.00000 -0.00094 -0.00074 1.86679 A30 2.10335 0.00000 0.00000 -0.00977 -0.00986 2.09349 A31 1.92147 -0.00001 0.00000 -0.00107 -0.00012 1.92134 A32 1.87538 0.00000 0.00000 0.00564 0.00682 1.88220 A33 1.98187 0.00001 0.00000 -0.00176 -0.00525 1.97662 A34 1.85763 0.00001 0.00000 -0.00589 -0.00642 1.85121 A35 1.91899 -0.00001 0.00000 0.00027 0.00136 1.92035 A36 1.90380 0.00000 0.00000 0.00268 0.00366 1.90746 A37 1.98202 0.00001 0.00000 -0.00274 -0.00650 1.97552 A38 1.92128 -0.00001 0.00000 0.00941 0.01076 1.93203 A39 1.87546 0.00000 0.00000 -0.01044 -0.00955 1.86591 A40 1.91895 -0.00001 0.00000 0.00430 0.00538 1.92433 A41 1.90376 0.00000 0.00000 -0.00249 -0.00146 1.90230 A42 1.85767 0.00000 0.00000 0.00176 0.00123 1.85891 A43 1.88433 0.00001 0.00000 0.00001 0.00008 1.88441 A44 1.90278 -0.00001 0.00000 0.00104 0.00069 1.90347 A45 2.35200 0.00000 0.00000 -0.00078 -0.00061 2.35139 A46 2.02837 0.00001 0.00000 -0.00029 -0.00012 2.02826 A47 1.90273 -0.00001 0.00000 0.00122 0.00080 1.90353 A48 2.35206 0.00000 0.00000 0.00114 0.00134 2.35341 A49 2.02835 0.00001 0.00000 -0.00231 -0.00211 2.02624 D1 -1.15015 0.00002 0.00000 -0.00585 -0.00558 -1.15572 D2 -2.95371 0.00000 0.00000 0.00796 0.00772 -2.94598 D3 0.58770 0.00000 0.00000 0.03054 0.02985 0.61755 D4 1.82195 0.00001 0.00000 -0.00089 -0.00050 1.82145 D5 0.01838 0.00000 0.00000 0.01293 0.01281 0.03119 D6 -2.72340 -0.00001 0.00000 0.03550 0.03493 -2.68846 D7 -0.00018 0.00000 0.00000 0.02619 0.02614 0.02596 D8 2.97260 0.00000 0.00000 0.02721 0.02727 2.99988 D9 -2.97297 0.00000 0.00000 0.02168 0.02150 -2.95146 D10 -0.00018 0.00000 0.00000 0.02270 0.02264 0.02245 D11 -3.04890 -0.00001 0.00000 -0.04638 -0.04659 -3.09549 D12 1.00572 0.00000 0.00000 -0.04962 -0.04951 0.95621 D13 -0.94138 -0.00001 0.00000 -0.04598 -0.04593 -0.98730 D14 -0.92565 -0.00001 0.00000 -0.04314 -0.04311 -0.96876 D15 3.12897 0.00000 0.00000 -0.04638 -0.04602 3.08294 D16 1.18187 -0.00001 0.00000 -0.04274 -0.04244 1.13943 D17 1.12340 -0.00001 0.00000 -0.03461 -0.03390 1.08949 D18 -1.10517 0.00000 0.00000 -0.03785 -0.03682 -1.14199 D19 -3.05226 -0.00001 0.00000 -0.03421 -0.03324 -3.08551 D20 -0.56128 0.00000 0.00000 -0.12695 -0.12679 -0.68807 D21 -2.72129 0.00000 0.00000 -0.13784 -0.13738 -2.85867 D22 1.54576 0.00000 0.00000 -0.13904 -0.13910 1.40666 D23 1.19527 -0.00001 0.00000 -0.10317 -0.10349 1.09179 D24 -0.96473 0.00000 0.00000 -0.11406 -0.11408 -1.07881 D25 -2.98087 0.00000 0.00000 -0.11527 -0.11580 -3.09667 D26 2.96572 -0.00001 0.00000 -0.10544 -0.10554 2.86018 D27 0.80572 0.00000 0.00000 -0.11632 -0.11613 0.68958 D28 -1.21042 0.00000 0.00000 -0.11753 -0.11785 -1.32828 D29 1.14964 -0.00001 0.00000 -0.00510 -0.00540 1.14424 D30 -1.82244 -0.00001 0.00000 -0.00660 -0.00701 -1.82945 D31 2.95350 0.00000 0.00000 0.00360 0.00376 2.95725 D32 -0.01858 0.00000 0.00000 0.00210 0.00215 -0.01643 D33 -0.58819 0.00001 0.00000 0.01064 0.01118 -0.57701 D34 2.72292 0.00001 0.00000 0.00915 0.00957 2.73249 D35 -1.00235 -0.00001 0.00000 -0.04853 -0.04865 -1.05100 D36 3.05215 0.00000 0.00000 -0.04899 -0.04874 3.00342 D37 0.94442 -0.00001 0.00000 -0.04213 -0.04227 0.90215 D38 -3.12562 -0.00001 0.00000 -0.04435 -0.04470 3.11286 D39 0.92888 0.00000 0.00000 -0.04481 -0.04479 0.88410 D40 -1.17885 -0.00001 0.00000 -0.03795 -0.03832 -1.21717 D41 1.10830 -0.00001 0.00000 -0.03863 -0.03970 1.06860 D42 -1.12038 0.00000 0.00000 -0.03909 -0.03979 -1.16017 D43 3.05507 -0.00001 0.00000 -0.03223 -0.03332 3.02175 D44 2.72352 0.00000 0.00000 -0.11126 -0.11172 2.61180 D45 -1.54352 0.00000 0.00000 -0.11568 -0.11561 -1.65913 D46 0.56342 0.00000 0.00000 -0.10950 -0.10958 0.45384 D47 0.96651 0.00000 0.00000 -0.10114 -0.10134 0.86517 D48 2.98266 0.00000 0.00000 -0.10556 -0.10524 2.87741 D49 -1.19359 0.00001 0.00000 -0.09938 -0.09921 -1.29280 D50 -0.80383 0.00000 0.00000 -0.10486 -0.10510 -0.90893 D51 1.21232 0.00000 0.00000 -0.10928 -0.10900 1.10332 D52 -2.96393 0.00001 0.00000 -0.10310 -0.10296 -3.06689 D53 -0.00188 0.00000 0.00000 0.05981 0.05974 0.05786 D54 1.77109 0.00000 0.00000 0.05770 0.05726 1.82835 D55 -1.86365 0.00000 0.00000 0.03451 0.03412 -1.82954 D56 -1.77383 0.00000 0.00000 0.05702 0.05742 -1.71640 D57 -0.00086 0.00000 0.00000 0.05491 0.05495 0.05409 D58 2.64758 0.00000 0.00000 0.03172 0.03180 2.67939 D59 1.86143 0.00000 0.00000 0.04898 0.04926 1.91068 D60 -2.64879 0.00000 0.00000 0.04687 0.04678 -2.60201 D61 -0.00035 0.00000 0.00000 0.02368 0.02364 0.02329 D62 1.94947 0.00001 0.00000 -0.01109 -0.01170 1.93776 D63 -1.20235 0.00001 0.00000 -0.01453 -0.01506 -1.21741 D64 -2.68684 0.00000 0.00000 -0.02325 -0.02317 -2.71001 D65 0.44453 0.00000 0.00000 -0.02669 -0.02652 0.41801 D66 -0.00535 0.00000 0.00000 -0.01546 -0.01536 -0.02071 D67 3.12603 -0.00001 0.00000 -0.01890 -0.01872 3.10731 D68 -1.94884 -0.00001 0.00000 -0.02236 -0.02183 -1.97066 D69 1.20288 -0.00001 0.00000 -0.02856 -0.02812 1.17477 D70 0.00593 0.00000 0.00000 -0.02458 -0.02467 -0.01874 D71 -3.12553 0.00000 0.00000 -0.03077 -0.03096 3.12669 D72 2.68777 0.00000 0.00000 -0.04277 -0.04275 2.64502 D73 -0.44369 0.00000 0.00000 -0.04896 -0.04904 -0.49274 D74 -0.00140 0.00000 0.00000 0.15547 0.15513 0.15373 D75 2.15987 -0.00001 0.00000 0.16912 0.16864 2.32851 D76 -2.09243 -0.00001 0.00000 0.17224 0.17234 -1.92009 D77 -2.16285 0.00001 0.00000 0.15795 0.15807 -2.00478 D78 -0.00157 0.00000 0.00000 0.17161 0.17158 0.17001 D79 2.02931 0.00000 0.00000 0.17473 0.17528 2.20459 D80 2.08946 0.00001 0.00000 0.16336 0.16293 2.25239 D81 -2.03245 0.00000 0.00000 0.17702 0.17644 -1.85601 D82 -0.00157 0.00000 0.00000 0.18013 0.18014 0.17857 D83 0.00906 0.00001 0.00000 -0.00001 -0.00017 0.00889 D84 -3.12444 0.00001 0.00000 0.00272 0.00249 -3.12195 D85 -0.00928 -0.00001 0.00000 0.01481 0.01496 0.00569 D86 3.12430 0.00000 0.00000 0.01973 0.01995 -3.13894 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.314432 0.001800 NO RMS Displacement 0.063433 0.001200 NO Predicted change in Energy=-2.069293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923277 0.687893 1.428372 2 6 0 -1.318740 1.352118 0.269567 3 6 0 -1.363671 -1.352095 0.263508 4 6 0 -0.962837 -0.700256 1.427619 5 1 0 -0.447420 1.234750 2.256289 6 1 0 -0.536110 -1.269349 2.267667 7 6 0 0.289633 0.671140 -0.995303 8 1 0 -0.121134 1.288828 -1.797488 9 6 0 0.310238 -0.736480 -0.953972 10 1 0 -0.039387 -1.410319 -1.740395 11 1 0 -1.237569 -2.444103 0.178619 12 1 0 -1.131811 2.432398 0.157170 13 6 0 -2.379483 -0.738319 -0.638257 14 1 0 -2.191473 -1.050959 -1.700244 15 1 0 -3.385756 -1.161014 -0.362549 16 6 0 -2.428570 0.779169 -0.542788 17 1 0 -2.443933 1.232434 -1.568443 18 1 0 -3.391576 1.084269 -0.043440 19 8 0 2.128629 0.032449 0.341408 20 6 0 1.450841 1.146289 -0.189280 21 8 0 1.917975 2.240724 0.081415 22 6 0 1.464027 -1.129410 -0.096015 23 8 0 1.931440 -2.190523 0.284324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392988 0.000000 3 C 2.390064 2.704593 0.000000 4 C 1.388713 2.383274 1.393096 0.000000 5 H 1.100427 2.172565 3.391528 2.167163 0.000000 6 H 2.164511 3.387773 2.169876 1.100747 2.505695 7 C 2.710282 2.156500 2.900258 3.052861 3.381383 8 H 3.377977 2.389766 3.572965 3.881525 4.067247 9 C 3.037426 2.917681 2.159447 2.700742 3.842599 10 H 3.901901 3.647979 2.402653 3.375390 4.810027 11 H 3.386747 3.798178 1.102537 2.162517 4.298256 12 H 2.168580 1.102080 3.793080 3.384689 2.511783 13 C 2.902683 2.513811 1.490562 2.505231 4.000533 14 H 3.797389 3.227476 2.152268 3.378767 4.890842 15 H 3.562254 3.314809 2.125391 3.047546 4.607799 16 C 2.481876 1.489938 2.515235 2.866980 3.459384 17 H 3.404382 2.158394 3.347058 3.860741 4.314469 18 H 2.901008 2.113378 3.184726 3.353702 3.738911 19 O 3.305333 3.692024 3.757552 3.357659 3.427583 20 C 2.909185 2.814869 3.790570 3.442373 3.097100 21 O 3.506892 3.361748 4.869364 4.331364 3.367069 22 C 3.365347 3.746388 2.859147 2.897465 3.843984 23 O 4.212306 4.807722 3.400169 3.450341 4.613037 6 7 8 9 10 6 H 0.000000 7 C 3.885141 0.000000 8 H 4.820992 1.092597 0.000000 9 C 3.373309 1.408377 2.235950 0.000000 10 H 4.041184 2.235148 2.700988 1.093049 0.000000 11 H 2.497241 3.662673 4.368776 2.567965 2.487361 12 H 4.302557 2.539829 2.479901 3.654577 4.422739 13 C 3.482013 3.039447 3.248582 2.708187 2.672516 14 H 4.304909 3.101363 3.125759 2.629520 2.182252 15 H 3.879466 4.155195 4.326492 3.767012 3.627506 16 C 3.959355 2.757729 2.675498 3.157108 3.454897 17 H 4.961295 2.848846 2.334746 3.440879 3.577086 18 H 4.362845 3.824659 3.716762 4.224644 4.509965 19 O 3.536381 2.361489 3.348850 2.361316 3.334034 20 C 3.977420 1.491256 2.253388 2.330354 3.341105 21 O 4.808622 2.504878 2.931612 3.538445 4.525524 22 C 3.099536 2.330214 3.354939 1.490541 2.245696 23 O 3.297122 3.538656 4.544544 2.505177 2.931274 11 12 13 14 15 11 H 0.000000 12 H 4.877695 0.000000 13 C 2.209288 3.498976 0.000000 14 H 2.526046 4.087377 1.122901 0.000000 15 H 2.560056 4.273521 1.125732 1.796622 0.000000 16 C 3.511181 2.214654 1.521280 2.178368 2.170944 17 H 4.245522 2.477764 2.180198 2.301084 2.840740 18 H 4.139862 2.638983 2.167940 2.957100 2.267853 19 O 4.182236 4.052675 4.677275 4.899531 5.685803 20 C 4.500424 2.905890 4.292402 4.514130 5.361562 21 O 5.649293 3.056743 5.278330 5.558512 6.316525 22 C 3.017029 4.414629 3.901224 3.992792 4.857204 23 O 3.180895 5.547168 4.641563 4.715456 5.454439 16 17 18 19 20 16 C 0.000000 17 H 1.121451 0.000000 18 H 1.126860 1.801558 0.000000 19 O 4.701857 5.098609 5.632681 0.000000 20 C 3.912745 4.132648 4.845009 1.407716 0.000000 21 O 4.627983 4.771260 5.435468 2.233484 1.220360 22 C 4.358278 4.797759 5.336667 1.408173 2.277647 23 O 5.339744 5.856045 6.258289 2.232431 3.404348 21 22 23 21 O 0.000000 22 C 3.405195 0.000000 23 O 4.435910 1.220284 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 -0.833676 0.633230 1.457527 2 6 0 -1.277210 1.340713 0.342555 3 6 0 -1.333674 -1.361317 0.239253 4 6 0 -0.879036 -0.753843 1.407584 5 1 0 -0.319394 1.147991 2.283041 6 1 0 -0.417966 -1.354592 2.206432 7 6 0 0.270800 0.702704 -1.016526 8 1 0 -0.172448 1.350579 -1.776498 9 6 0 0.287325 -0.705531 -1.027838 10 1 0 -0.099546 -1.349038 -1.822184 11 1 0 -1.216016 -2.449773 0.108837 12 1 0 -1.090918 2.423920 0.261703 13 6 0 -2.385790 -0.712137 -0.593450 14 1 0 -2.246230 -0.985910 -1.673486 15 1 0 -3.380646 -1.142135 -0.289092 16 6 0 -2.424261 0.800922 -0.440270 17 1 0 -2.483064 1.291712 -1.446908 18 1 0 -3.362961 1.089871 0.112147 19 8 0 2.164415 0.010499 0.212987 20 6 0 1.468489 1.144864 -0.245889 21 8 0 1.951708 2.227384 0.043809 22 6 0 1.476268 -1.132752 -0.236883 23 8 0 1.955600 -2.208350 0.083157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2618042 0.8546305 0.6495687 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 468.5697821666 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.010506 0.000800 0.000865 Ang= -1.21 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) = -0.509953565793E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 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 0.001484283 0.006366152 0.002468876 2 6 0.000651275 0.003039487 -0.003114791 3 6 0.001295547 -0.002004237 -0.003137204 4 6 0.000310137 -0.007095232 0.002585388 5 1 0.000196177 0.000156180 0.000256901 6 1 0.000178312 -0.000401529 0.000167777 7 6 -0.000452664 0.002775710 0.001999858 8 1 0.000439950 -0.000299037 -0.000709718 9 6 -0.000576057 -0.002485303 0.001299670 10 1 -0.000426531 -0.000085003 0.000031056 11 1 0.000217648 -0.000030709 -0.000331501 12 1 -0.000422706 0.000289318 0.000430956 13 6 -0.001014433 -0.000903821 -0.000016760 14 1 -0.000011973 -0.000056263 -0.000024515 15 1 -0.000128265 0.000393701 0.000486490 16 6 -0.000570332 0.000604353 -0.000621969 17 1 0.000886064 -0.000312233 -0.000138346 18 1 -0.000261894 0.000167160 -0.000484011 19 8 0.000140035 0.000096864 0.000472019 20 6 -0.001544866 -0.000059823 -0.001195015 21 8 -0.000075124 0.000689780 0.000180721 22 6 -0.000519055 -0.000148826 -0.000326740 23 8 0.000204470 -0.000696687 -0.000279142 ------------------------------------------------------------------- Cartesian Forces: Max 0.007095232 RMS 0.001583642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007717987 RMS 0.000865749 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06290 0.00128 0.00442 0.00870 0.00923 Eigenvalues --- 0.01091 0.01267 0.01370 0.01926 0.02243 Eigenvalues --- 0.02553 0.02642 0.02814 0.03304 0.03650 Eigenvalues --- 0.03679 0.03767 0.04143 0.04202 0.04429 Eigenvalues --- 0.04549 0.04604 0.04931 0.05263 0.06294 Eigenvalues --- 0.06453 0.07305 0.07657 0.08100 0.08202 Eigenvalues --- 0.08891 0.09647 0.09903 0.10408 0.12264 Eigenvalues --- 0.13515 0.15653 0.16928 0.17990 0.28146 Eigenvalues --- 0.31777 0.32335 0.32445 0.33151 0.37279 Eigenvalues --- 0.38244 0.39524 0.39743 0.40378 0.40907 Eigenvalues --- 0.41733 0.41862 0.42485 0.43494 0.44599 Eigenvalues --- 0.45928 0.49097 0.49463 0.54655 0.62781 Eigenvalues --- 0.73306 1.19505 1.20732 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D34 1 0.55890 0.55713 0.14201 -0.13399 0.13214 D6 D33 D64 D3 D46 1 -0.13189 0.12720 -0.12377 -0.11864 -0.11828 RFO step: Lambda0=5.269436256D-05 Lambda=-8.11207593D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03796464 RMS(Int)= 0.00099125 Iteration 2 RMS(Cart)= 0.00119591 RMS(Int)= 0.00024755 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00024755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63237 0.00330 0.00000 0.00060 0.00058 2.63294 R2 2.62429 0.00772 0.00000 0.01691 0.01695 2.64124 R3 2.07951 0.00036 0.00000 0.00026 0.00026 2.07976 R4 4.07519 -0.00118 0.00000 0.01147 0.01139 4.08658 R5 2.08263 0.00017 0.00000 0.00032 0.00032 2.08295 R6 2.81557 0.00123 0.00000 0.00122 0.00120 2.81678 R7 2.63257 0.00255 0.00000 -0.00018 -0.00012 2.63245 R8 4.08076 -0.00150 0.00000 0.00548 0.00549 4.08626 R9 2.08349 0.00008 0.00000 -0.00025 -0.00025 2.08325 R10 2.81675 0.00115 0.00000 0.00039 0.00047 2.81722 R11 2.08011 0.00040 0.00000 -0.00015 -0.00015 2.07996 R12 2.06471 0.00019 0.00000 0.00041 0.00041 2.06512 R13 2.66145 0.00253 0.00000 0.00073 0.00046 2.66191 R14 2.81807 -0.00168 0.00000 -0.00414 -0.00418 2.81389 R15 2.06556 0.00017 0.00000 -0.00004 -0.00004 2.06552 R16 2.81671 -0.00064 0.00000 -0.00182 -0.00188 2.81483 R17 2.12198 0.00004 0.00000 -0.00035 -0.00035 2.12162 R18 2.12732 0.00009 0.00000 0.00021 0.00021 2.12753 R19 2.87480 0.00194 0.00000 0.00302 0.00310 2.87790 R20 2.11924 -0.00001 0.00000 0.00118 0.00118 2.12042 R21 2.12946 0.00005 0.00000 -0.00106 -0.00106 2.12840 R22 2.66020 0.00113 0.00000 0.00223 0.00237 2.66257 R23 2.66106 0.00109 0.00000 0.00121 0.00134 2.66240 R24 2.30615 0.00063 0.00000 0.00046 0.00046 2.30661 R25 2.30600 0.00060 0.00000 0.00048 0.00048 2.30648 A1 2.05794 -0.00082 0.00000 0.00450 0.00417 2.06211 A2 2.10793 0.00042 0.00000 0.00009 0.00024 2.10817 A3 2.10537 0.00039 0.00000 -0.00517 -0.00499 2.10038 A4 1.69675 0.00015 0.00000 -0.00572 -0.00538 1.69137 A5 2.09913 -0.00027 0.00000 -0.00379 -0.00374 2.09539 A6 2.07336 0.00012 0.00000 0.01408 0.01343 2.08679 A7 1.69432 0.00064 0.00000 0.01332 0.01330 1.70762 A8 1.68537 -0.00107 0.00000 -0.02380 -0.02395 1.66142 A9 2.03496 0.00026 0.00000 -0.00375 -0.00331 2.03166 A10 1.68574 0.00031 0.00000 -0.00088 -0.00064 1.68510 A11 2.08848 -0.00035 0.00000 0.00447 0.00448 2.09295 A12 2.10477 0.00011 0.00000 -0.00641 -0.00675 2.09802 A13 1.72166 0.00036 0.00000 -0.00696 -0.00693 1.71473 A14 1.64065 -0.00084 0.00000 0.00966 0.00935 1.65000 A15 2.02551 0.00031 0.00000 0.00117 0.00154 2.02705 A16 2.06731 -0.00077 0.00000 -0.00270 -0.00295 2.06436 A17 2.10057 0.00060 0.00000 -0.00087 -0.00075 2.09982 A18 2.10291 0.00015 0.00000 0.00327 0.00339 2.10630 A19 1.54251 0.00001 0.00000 0.00559 0.00566 1.54817 A20 1.88526 0.00068 0.00000 -0.00272 -0.00299 1.88228 A21 1.73465 -0.00051 0.00000 -0.00131 -0.00111 1.73353 A22 2.20444 -0.00056 0.00000 -0.00316 -0.00326 2.20118 A23 2.10534 0.00018 0.00000 0.00063 0.00069 2.10604 A24 1.86628 0.00028 0.00000 0.00150 0.00154 1.86782 A25 1.86516 0.00062 0.00000 0.00776 0.00752 1.87269 A26 1.55274 -0.00024 0.00000 -0.00802 -0.00791 1.54483 A27 1.77252 -0.00020 0.00000 -0.01423 -0.01405 1.75847 A28 2.20229 -0.00042 0.00000 0.00023 0.00009 2.20238 A29 1.86679 0.00002 0.00000 0.00010 0.00017 1.86696 A30 2.09349 0.00032 0.00000 0.00716 0.00712 2.10061 A31 1.92134 -0.00046 0.00000 -0.00286 -0.00251 1.91884 A32 1.88220 -0.00002 0.00000 -0.00380 -0.00329 1.87891 A33 1.97662 0.00088 0.00000 0.00726 0.00587 1.98249 A34 1.85121 0.00029 0.00000 0.00610 0.00588 1.85709 A35 1.92035 -0.00051 0.00000 -0.00325 -0.00276 1.91760 A36 1.90746 -0.00020 0.00000 -0.00353 -0.00318 1.90428 A37 1.97552 0.00064 0.00000 0.00702 0.00549 1.98101 A38 1.93203 -0.00040 0.00000 -0.00873 -0.00815 1.92389 A39 1.86591 0.00001 0.00000 0.00623 0.00655 1.87246 A40 1.92433 -0.00033 0.00000 -0.00505 -0.00463 1.91971 A41 1.90230 -0.00013 0.00000 0.00004 0.00047 1.90276 A42 1.85891 0.00020 0.00000 0.00065 0.00044 1.85934 A43 1.88441 0.00054 0.00000 -0.00009 -0.00007 1.88434 A44 1.90347 -0.00027 0.00000 -0.00062 -0.00076 1.90271 A45 2.35139 -0.00016 0.00000 0.00054 0.00060 2.35200 A46 2.02826 0.00043 0.00000 0.00013 0.00019 2.02845 A47 1.90353 -0.00056 0.00000 -0.00047 -0.00065 1.90288 A48 2.35341 -0.00011 0.00000 -0.00148 -0.00140 2.35201 A49 2.02624 0.00067 0.00000 0.00193 0.00201 2.02826 D1 -1.15572 0.00071 0.00000 0.00554 0.00558 -1.15014 D2 -2.94598 -0.00007 0.00000 -0.00570 -0.00585 -2.95183 D3 0.61755 -0.00043 0.00000 -0.02217 -0.02247 0.59508 D4 1.82145 0.00060 0.00000 0.00105 0.00117 1.82262 D5 0.03119 -0.00018 0.00000 -0.01019 -0.01026 0.02093 D6 -2.68846 -0.00053 0.00000 -0.02666 -0.02688 -2.71534 D7 0.02596 -0.00002 0.00000 -0.01596 -0.01598 0.00998 D8 2.99988 -0.00016 0.00000 -0.01775 -0.01771 2.98217 D9 -2.95146 0.00008 0.00000 -0.01200 -0.01210 -2.96357 D10 0.02245 -0.00006 0.00000 -0.01378 -0.01383 0.00863 D11 -3.09549 0.00003 0.00000 0.01994 0.01987 -3.07562 D12 0.95621 0.00048 0.00000 0.02174 0.02182 0.97803 D13 -0.98730 0.00018 0.00000 0.02148 0.02150 -0.96580 D14 -0.96876 -0.00007 0.00000 0.01776 0.01778 -0.95098 D15 3.08294 0.00038 0.00000 0.01956 0.01973 3.10267 D16 1.13943 0.00008 0.00000 0.01930 0.01941 1.15884 D17 1.08949 0.00010 0.00000 0.01172 0.01201 1.10151 D18 -1.14199 0.00055 0.00000 0.01353 0.01396 -1.12803 D19 -3.08551 0.00026 0.00000 0.01326 0.01364 -3.07186 D20 -0.68807 0.00018 0.00000 0.08317 0.08318 -0.60489 D21 -2.85867 0.00044 0.00000 0.09136 0.09150 -2.76716 D22 1.40666 0.00041 0.00000 0.09160 0.09154 1.49820 D23 1.09179 -0.00025 0.00000 0.06585 0.06569 1.15748 D24 -1.07881 0.00001 0.00000 0.07404 0.07402 -1.00479 D25 -3.09667 -0.00002 0.00000 0.07428 0.07406 -3.02261 D26 2.86018 -0.00004 0.00000 0.06751 0.06745 2.92763 D27 0.68958 0.00022 0.00000 0.07570 0.07577 0.76536 D28 -1.32828 0.00019 0.00000 0.07594 0.07581 -1.25246 D29 1.14424 -0.00054 0.00000 0.00549 0.00540 1.14964 D30 -1.82945 -0.00045 0.00000 0.00769 0.00754 -1.82191 D31 2.95725 -0.00002 0.00000 -0.00209 -0.00204 2.95522 D32 -0.01643 0.00008 0.00000 0.00011 0.00011 -0.01632 D33 -0.57701 0.00024 0.00000 -0.00405 -0.00382 -0.58083 D34 2.73249 0.00034 0.00000 -0.00185 -0.00168 2.73081 D35 -1.05100 -0.00063 0.00000 0.02099 0.02089 -1.03011 D36 3.00342 -0.00023 0.00000 0.02206 0.02215 3.02557 D37 0.90215 -0.00048 0.00000 0.01794 0.01785 0.92000 D38 3.11286 -0.00043 0.00000 0.01816 0.01798 3.13084 D39 0.88410 -0.00002 0.00000 0.01923 0.01924 0.90334 D40 -1.21717 -0.00028 0.00000 0.01511 0.01494 -1.20223 D41 1.06860 -0.00063 0.00000 0.01606 0.01559 1.08419 D42 -1.16017 -0.00022 0.00000 0.01713 0.01686 -1.14331 D43 3.02175 -0.00048 0.00000 0.01300 0.01255 3.03430 D44 2.61180 0.00010 0.00000 0.06512 0.06492 2.67673 D45 -1.65913 0.00019 0.00000 0.06874 0.06876 -1.59037 D46 0.45384 0.00049 0.00000 0.06627 0.06619 0.52003 D47 0.86517 0.00024 0.00000 0.06135 0.06120 0.92637 D48 2.87741 0.00032 0.00000 0.06498 0.06504 2.94245 D49 -1.29280 0.00062 0.00000 0.06250 0.06246 -1.23033 D50 -0.90893 0.00021 0.00000 0.06403 0.06393 -0.84500 D51 1.10332 0.00030 0.00000 0.06765 0.06777 1.17108 D52 -3.06689 0.00060 0.00000 0.06518 0.06519 -3.00170 D53 0.05786 0.00005 0.00000 -0.02731 -0.02734 0.03051 D54 1.82835 0.00004 0.00000 -0.03152 -0.03168 1.79667 D55 -1.82954 0.00000 0.00000 -0.01459 -0.01474 -1.84427 D56 -1.71640 -0.00024 0.00000 -0.03101 -0.03086 -1.74727 D57 0.05409 -0.00025 0.00000 -0.03522 -0.03520 0.01889 D58 2.67939 -0.00029 0.00000 -0.01828 -0.01826 2.66113 D59 1.91068 -0.00013 0.00000 -0.02927 -0.02917 1.88151 D60 -2.60201 -0.00014 0.00000 -0.03349 -0.03351 -2.63552 D61 0.02329 -0.00018 0.00000 -0.01655 -0.01657 0.00672 D62 1.93776 0.00060 0.00000 0.00657 0.00640 1.94416 D63 -1.21741 0.00050 0.00000 0.01058 0.01043 -1.20698 D64 -2.71001 0.00034 0.00000 0.01250 0.01255 -2.69746 D65 0.41801 0.00024 0.00000 0.01651 0.01657 0.43458 D66 -0.02071 -0.00001 0.00000 0.00960 0.00963 -0.01108 D67 3.10731 -0.00012 0.00000 0.01360 0.01365 3.12096 D68 -1.97066 -0.00026 0.00000 0.01575 0.01587 -1.95479 D69 1.17477 -0.00021 0.00000 0.02232 0.02242 1.19719 D70 -0.01874 0.00035 0.00000 0.01849 0.01846 -0.00028 D71 3.12669 0.00040 0.00000 0.02505 0.02500 -3.13149 D72 2.64502 0.00006 0.00000 0.03189 0.03189 2.67691 D73 -0.49274 0.00011 0.00000 0.03845 0.03843 -0.45430 D74 0.15373 -0.00024 0.00000 -0.09741 -0.09759 0.05614 D75 2.32851 -0.00055 0.00000 -0.10761 -0.10783 2.22069 D76 -1.92009 -0.00058 0.00000 -0.10968 -0.10966 -2.02975 D77 -2.00478 0.00011 0.00000 -0.09647 -0.09646 -2.10124 D78 0.17001 -0.00019 0.00000 -0.10667 -0.10670 0.06331 D79 2.20459 -0.00022 0.00000 -0.10874 -0.10853 2.09606 D80 2.25239 0.00017 0.00000 -0.09995 -0.10016 2.15223 D81 -1.85601 -0.00013 0.00000 -0.11015 -0.11040 -1.96641 D82 0.17857 -0.00016 0.00000 -0.11221 -0.11223 0.06634 D83 0.00889 0.00024 0.00000 0.00203 0.00199 0.01088 D84 -3.12195 0.00032 0.00000 -0.00115 -0.00121 -3.12316 D85 0.00569 -0.00035 0.00000 -0.01240 -0.01236 -0.00668 D86 -3.13894 -0.00039 0.00000 -0.01759 -0.01755 3.12670 Item Value Threshold Converged? Maximum Force 0.007718 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.197588 0.001800 NO RMS Displacement 0.037909 0.001200 NO Predicted change in Energy=-4.666725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928562 0.693356 1.430839 2 6 0 -1.331158 1.356986 0.273785 3 6 0 -1.352661 -1.357941 0.268412 4 6 0 -0.945874 -0.704219 1.429319 5 1 0 -0.458875 1.242653 2.260843 6 1 0 -0.496937 -1.266229 2.262427 7 6 0 0.292548 0.687933 -0.988144 8 1 0 -0.103695 1.316964 -1.789117 9 6 0 0.303682 -0.720483 -0.966881 10 1 0 -0.067093 -1.380755 -1.755089 11 1 0 -1.211484 -2.447053 0.172473 12 1 0 -1.163082 2.441638 0.172617 13 6 0 -2.394288 -0.750862 -0.608503 14 1 0 -2.259931 -1.106132 -1.665015 15 1 0 -3.395199 -1.137711 -0.267848 16 6 0 -2.409655 0.771549 -0.572334 17 1 0 -2.349652 1.180672 -1.615443 18 1 0 -3.393507 1.118723 -0.147999 19 8 0 2.116856 0.018980 0.351311 20 6 0 1.444124 1.145367 -0.162380 21 8 0 1.906983 2.233861 0.138981 22 6 0 1.457202 -1.133371 -0.119734 23 8 0 1.930294 -2.204293 0.225263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393292 0.000000 3 C 2.395604 2.715018 0.000000 4 C 1.397683 2.394216 1.393030 0.000000 5 H 1.100563 2.173097 3.395839 2.172305 0.000000 6 H 2.172052 3.395862 2.171812 1.100667 2.509171 7 C 2.709726 2.162526 2.910541 3.052196 3.380572 8 H 3.381924 2.400799 3.598397 3.892657 4.066184 9 C 3.044081 2.920246 2.162354 2.702486 3.854037 10 H 3.897974 3.634476 2.397449 3.372004 4.812844 11 H 3.394952 3.807269 1.102406 2.165105 4.306000 12 H 2.166706 1.102250 3.805512 3.394539 2.508816 13 C 2.897074 2.520258 1.490810 2.500560 3.994130 14 H 3.820342 3.269330 2.150509 3.385733 4.916600 15 H 3.510362 3.282856 2.123214 3.011226 4.547791 16 C 2.492480 1.490574 2.521670 2.885682 3.471941 17 H 3.396589 2.153509 3.314734 3.846295 4.313291 18 H 2.957977 2.118479 3.236096 3.435398 3.798677 19 O 3.300717 3.699335 3.733676 3.326475 3.431921 20 C 2.893493 2.817307 3.778114 3.415636 3.082675 21 O 3.475970 3.357476 4.852120 4.293725 3.328975 22 C 3.381283 3.759214 2.845420 2.891109 3.870916 23 O 4.245332 4.829300 3.390571 3.460104 4.661883 6 7 8 9 10 6 H 0.000000 7 C 3.874048 0.000000 8 H 4.821051 1.092816 0.000000 9 C 3.371537 1.408620 2.234551 0.000000 10 H 4.042068 2.235401 2.698182 1.093026 0.000000 11 H 2.504561 3.665690 4.386668 2.564157 2.482361 12 H 4.308055 2.557676 2.497118 3.667269 4.419042 13 C 3.479624 3.071376 3.304024 2.721838 2.669693 14 H 4.307967 3.192487 3.245943 2.684814 2.211802 15 H 3.849510 4.177473 4.378777 3.787406 3.653388 16 C 3.980817 2.735287 2.663737 3.121542 3.393953 17 H 4.945479 2.759986 2.256782 3.327944 3.433728 18 H 4.459627 3.805053 3.681771 4.209805 4.460399 19 O 3.483682 2.360029 3.346198 2.360516 3.341529 20 C 3.932328 1.489046 2.251991 2.330070 3.346907 21 O 4.747471 2.503338 2.932761 3.538594 4.533202 22 C 3.083991 2.329743 3.350729 1.489544 2.249235 23 O 3.304762 3.538296 4.538071 2.503751 2.930796 11 12 13 14 15 11 H 0.000000 12 H 4.888931 0.000000 13 C 2.210433 3.509712 0.000000 14 H 2.504730 4.143265 1.122714 0.000000 15 H 2.583964 4.241237 1.125842 1.800529 0.000000 16 C 3.514221 2.213164 1.522918 2.177626 2.170088 17 H 4.201483 2.489005 2.178703 2.289100 2.878208 18 H 4.192694 2.612986 2.169297 2.921697 2.259615 19 O 4.146221 4.081568 4.675931 4.948506 5.666043 20 C 4.479940 2.930882 4.304430 4.587721 5.351880 21 O 5.624670 3.077272 5.288501 5.636765 6.296518 22 C 2.988817 4.442077 3.901177 4.025632 4.854662 23 O 3.151585 5.581795 4.637849 4.726214 5.453589 16 17 18 19 20 16 C 0.000000 17 H 1.122078 0.000000 18 H 1.126301 1.801905 0.000000 19 O 4.680682 5.016707 5.641175 0.000000 20 C 3.893510 4.062681 4.837726 1.408969 0.000000 21 O 4.612775 4.722940 5.424121 2.234911 1.220605 22 C 4.334299 4.699371 5.348094 1.408880 2.279175 23 O 5.322308 5.758831 6.286861 2.234645 3.406883 21 22 23 21 O 0.000000 22 C 3.406976 0.000000 23 O 4.439054 1.220538 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 -0.836855 0.668003 1.446988 2 6 0 -1.291512 1.350177 0.320405 3 6 0 -1.315637 -1.364312 0.272516 4 6 0 -0.855454 -0.729365 1.423866 5 1 0 -0.329109 1.203838 2.263267 6 1 0 -0.369274 -1.304740 2.226388 7 6 0 0.272014 0.701223 -1.025243 8 1 0 -0.159994 1.343087 -1.797012 9 6 0 0.282868 -0.707354 -1.027087 10 1 0 -0.124253 -1.354836 -1.807935 11 1 0 -1.179971 -2.451764 0.152760 12 1 0 -1.127294 2.436288 0.229028 13 6 0 -2.395852 -0.743083 -0.545851 14 1 0 -2.310408 -1.081371 -1.612972 15 1 0 -3.380426 -1.135202 -0.165881 16 6 0 -2.408199 0.778553 -0.484622 17 1 0 -2.395742 1.204356 -1.522695 18 1 0 -3.371246 1.119017 -0.010090 19 8 0 2.155247 0.010591 0.218220 20 6 0 1.460657 1.145176 -0.245952 21 8 0 1.937812 2.228624 0.051264 22 6 0 1.473663 -1.133955 -0.240475 23 8 0 1.961135 -2.210346 0.065249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579032 0.8579905 0.6508769 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 468.6155296148 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005667 -0.000797 -0.001563 Ang= 0.68 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) = -0.514529340600E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9989 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 0.000049938 -0.000414454 -0.000147955 2 6 -0.000130847 -0.000178522 0.000184286 3 6 0.000015639 0.000206526 0.000064004 4 6 -0.000118493 0.000373811 -0.000061552 5 1 0.000002570 -0.000017897 -0.000006813 6 1 0.000014437 0.000019155 -0.000012462 7 6 0.000029137 -0.000115273 0.000122618 8 1 0.000070733 0.000006001 -0.000028977 9 6 0.000061373 0.000159731 -0.000079517 10 1 -0.000072395 0.000014387 0.000028120 11 1 0.000081704 0.000019140 -0.000041888 12 1 -0.000083141 0.000019280 0.000046536 13 6 0.000096490 -0.000048366 -0.000052519 14 1 -0.000206524 -0.000107088 -0.000001033 15 1 0.000036068 0.000035378 0.000173458 16 6 0.000146068 -0.000024476 0.000096023 17 1 0.000167024 -0.000045214 -0.000021425 18 1 -0.000047967 0.000123855 -0.000187680 19 8 -0.000008678 0.000001890 0.000006968 20 6 -0.000088088 0.000004672 -0.000040590 21 8 -0.000011549 0.000007589 0.000012606 22 6 -0.000016139 -0.000039698 -0.000016386 23 8 0.000012640 -0.000000428 -0.000035821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414454 RMS 0.000108277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427965 RMS 0.000054806 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 13 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06306 0.00123 0.00420 0.00873 0.00921 Eigenvalues --- 0.01089 0.01262 0.01366 0.01923 0.02241 Eigenvalues --- 0.02554 0.02641 0.02813 0.03307 0.03650 Eigenvalues --- 0.03678 0.03768 0.04145 0.04200 0.04422 Eigenvalues --- 0.04547 0.04601 0.04928 0.05263 0.06294 Eigenvalues --- 0.06451 0.07303 0.07657 0.08101 0.08202 Eigenvalues --- 0.08896 0.09629 0.09896 0.10408 0.12274 Eigenvalues --- 0.13524 0.15653 0.16932 0.18028 0.28151 Eigenvalues --- 0.31778 0.32336 0.32445 0.33162 0.37292 Eigenvalues --- 0.38231 0.39529 0.39769 0.40392 0.40913 Eigenvalues --- 0.41733 0.41861 0.42490 0.43499 0.44592 Eigenvalues --- 0.45954 0.49092 0.49481 0.54641 0.62795 Eigenvalues --- 0.73316 1.19504 1.20731 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D60 1 0.56192 0.55380 0.14311 -0.13311 -0.13226 D34 D33 D64 D3 D20 1 0.13072 0.12605 -0.12492 -0.12003 0.11771 RFO step: Lambda0=7.296973442D-09 Lambda=-1.01625271D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02454690 RMS(Int)= 0.00032674 Iteration 2 RMS(Cart)= 0.00041675 RMS(Int)= 0.00007821 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 -0.00012 0.00000 -0.00062 -0.00061 2.63233 R2 2.64124 -0.00043 0.00000 -0.00222 -0.00217 2.63907 R3 2.07976 -0.00001 0.00000 0.00015 0.00015 2.07991 R4 4.08658 -0.00002 0.00000 -0.00098 -0.00100 4.08558 R5 2.08295 0.00000 0.00000 0.00028 0.00028 2.08323 R6 2.81678 -0.00014 0.00000 -0.00041 -0.00041 2.81636 R7 2.63245 -0.00010 0.00000 -0.00013 -0.00011 2.63234 R8 4.08626 -0.00001 0.00000 0.00020 0.00019 4.08644 R9 2.08325 0.00000 0.00000 -0.00004 -0.00004 2.08321 R10 2.81722 -0.00011 0.00000 -0.00079 -0.00078 2.81645 R11 2.07996 -0.00001 0.00000 -0.00003 -0.00003 2.07993 R12 2.06512 0.00000 0.00000 0.00030 0.00030 2.06542 R13 2.66191 -0.00015 0.00000 -0.00039 -0.00049 2.66142 R14 2.81389 -0.00008 0.00000 0.00007 0.00005 2.81394 R15 2.06552 0.00000 0.00000 -0.00018 -0.00018 2.06534 R16 2.81483 -0.00002 0.00000 -0.00063 -0.00064 2.81419 R17 2.12162 0.00001 0.00000 -0.00053 -0.00053 2.12109 R18 2.12753 0.00001 0.00000 0.00066 0.00066 2.12819 R19 2.87790 -0.00004 0.00000 0.00010 0.00011 2.87800 R20 2.12042 0.00001 0.00000 0.00072 0.00072 2.12114 R21 2.12840 0.00001 0.00000 -0.00022 -0.00022 2.12818 R22 2.66257 -0.00001 0.00000 0.00008 0.00011 2.66268 R23 2.66240 -0.00001 0.00000 0.00021 0.00025 2.66265 R24 2.30661 0.00001 0.00000 -0.00006 -0.00006 2.30654 R25 2.30648 0.00000 0.00000 0.00003 0.00003 2.30651 A1 2.06211 0.00002 0.00000 0.00111 0.00101 2.06312 A2 2.10817 0.00000 0.00000 -0.00120 -0.00115 2.10702 A3 2.10038 -0.00002 0.00000 -0.00003 0.00002 2.10040 A4 1.69137 -0.00001 0.00000 -0.00245 -0.00241 1.68896 A5 2.09539 0.00001 0.00000 -0.00153 -0.00151 2.09388 A6 2.08679 0.00003 0.00000 0.00648 0.00635 2.09314 A7 1.70762 -0.00001 0.00000 0.00318 0.00322 1.71083 A8 1.66142 0.00000 0.00000 -0.00627 -0.00635 1.65507 A9 2.03166 -0.00004 0.00000 -0.00275 -0.00265 2.02901 A10 1.68510 0.00000 0.00000 0.00370 0.00373 1.68883 A11 2.09295 0.00001 0.00000 0.00066 0.00069 2.09364 A12 2.09802 0.00002 0.00000 -0.00426 -0.00439 2.09362 A13 1.71473 -0.00003 0.00000 -0.00377 -0.00373 1.71100 A14 1.65000 0.00003 0.00000 0.00473 0.00466 1.65466 A15 2.02705 -0.00003 0.00000 0.00176 0.00186 2.02891 A16 2.06436 0.00004 0.00000 -0.00085 -0.00095 2.06341 A17 2.09982 -0.00003 0.00000 0.00029 0.00034 2.10016 A18 2.10630 -0.00001 0.00000 0.00058 0.00063 2.10693 A19 1.54817 0.00002 0.00000 -0.00127 -0.00119 1.54698 A20 1.88228 -0.00002 0.00000 -0.00405 -0.00425 1.87803 A21 1.73353 -0.00002 0.00000 0.01172 0.01182 1.74536 A22 2.20118 0.00000 0.00000 0.00028 0.00025 2.20143 A23 2.10604 -0.00003 0.00000 -0.00294 -0.00295 2.10309 A24 1.86782 0.00003 0.00000 -0.00011 -0.00008 1.86773 A25 1.87269 -0.00004 0.00000 0.00435 0.00416 1.87685 A26 1.54483 0.00002 0.00000 0.00206 0.00213 1.54696 A27 1.75847 0.00000 0.00000 -0.01197 -0.01185 1.74662 A28 2.20238 0.00002 0.00000 -0.00067 -0.00070 2.20168 A29 1.86696 0.00001 0.00000 0.00045 0.00048 1.86745 A30 2.10061 -0.00002 0.00000 0.00255 0.00254 2.10316 A31 1.91884 0.00002 0.00000 0.00268 0.00282 1.92166 A32 1.87891 0.00000 0.00000 -0.00369 -0.00357 1.87534 A33 1.98249 -0.00007 0.00000 -0.00048 -0.00091 1.98158 A34 1.85709 -0.00003 0.00000 -0.00012 -0.00018 1.85690 A35 1.91760 0.00006 0.00000 0.00197 0.00209 1.91968 A36 1.90428 0.00001 0.00000 -0.00050 -0.00037 1.90391 A37 1.98101 -0.00002 0.00000 0.00134 0.00090 1.98192 A38 1.92389 0.00000 0.00000 -0.00240 -0.00226 1.92163 A39 1.87246 -0.00001 0.00000 0.00255 0.00268 1.87514 A40 1.91971 0.00002 0.00000 -0.00068 -0.00055 1.91915 A41 1.90276 0.00003 0.00000 0.00131 0.00143 1.90419 A42 1.85934 -0.00002 0.00000 -0.00222 -0.00228 1.85706 A43 1.88434 -0.00003 0.00000 0.00004 0.00005 1.88439 A44 1.90271 0.00000 0.00000 -0.00012 -0.00016 1.90254 A45 2.35200 -0.00001 0.00000 0.00017 0.00019 2.35219 A46 2.02845 0.00001 0.00000 -0.00006 -0.00003 2.02841 A47 1.90288 -0.00001 0.00000 -0.00022 -0.00026 1.90262 A48 2.35201 -0.00001 0.00000 0.00003 0.00005 2.35206 A49 2.02826 0.00002 0.00000 0.00019 0.00022 2.02847 D1 -1.15014 -0.00002 0.00000 0.00014 0.00021 -1.14993 D2 -2.95183 -0.00001 0.00000 -0.00171 -0.00171 -2.95354 D3 0.59508 -0.00002 0.00000 -0.00723 -0.00729 0.58779 D4 1.82262 -0.00002 0.00000 -0.00070 -0.00063 1.82199 D5 0.02093 -0.00001 0.00000 -0.00254 -0.00255 0.01838 D6 -2.71534 -0.00001 0.00000 -0.00806 -0.00813 -2.72348 D7 0.00998 -0.00001 0.00000 -0.00943 -0.00944 0.00054 D8 2.98217 -0.00001 0.00000 -0.00925 -0.00925 2.97292 D9 -2.96357 -0.00001 0.00000 -0.00848 -0.00848 -2.97205 D10 0.00863 -0.00001 0.00000 -0.00830 -0.00830 0.00033 D11 -3.07562 0.00001 0.00000 0.02398 0.02395 -3.05167 D12 0.97803 0.00000 0.00000 0.02507 0.02506 1.00309 D13 -0.96580 -0.00002 0.00000 0.02161 0.02161 -0.94419 D14 -0.95098 0.00002 0.00000 0.02254 0.02255 -0.92843 D15 3.10267 0.00001 0.00000 0.02363 0.02366 3.12633 D16 1.15884 -0.00002 0.00000 0.02017 0.02021 1.17905 D17 1.10151 -0.00002 0.00000 0.01901 0.01910 1.12061 D18 -1.12803 -0.00003 0.00000 0.02010 0.02021 -1.10781 D19 -3.07186 -0.00006 0.00000 0.01664 0.01676 -3.05510 D20 -0.60489 0.00008 0.00000 0.04117 0.04119 -0.56370 D21 -2.76716 0.00006 0.00000 0.04293 0.04300 -2.72416 D22 1.49820 0.00009 0.00000 0.04539 0.04540 1.54360 D23 1.15748 0.00008 0.00000 0.03589 0.03583 1.19331 D24 -1.00479 0.00006 0.00000 0.03765 0.03764 -0.96715 D25 -3.02261 0.00009 0.00000 0.04011 0.04004 -2.98257 D26 2.92763 0.00006 0.00000 0.03567 0.03565 2.96328 D27 0.76536 0.00004 0.00000 0.03743 0.03746 0.80281 D28 -1.25246 0.00007 0.00000 0.03989 0.03986 -1.21261 D29 1.14964 0.00003 0.00000 0.00018 0.00011 1.14975 D30 -1.82191 0.00003 0.00000 0.00003 -0.00004 -1.82194 D31 2.95522 0.00000 0.00000 -0.00181 -0.00180 2.95341 D32 -0.01632 0.00000 0.00000 -0.00196 -0.00196 -0.01828 D33 -0.58083 -0.00001 0.00000 -0.00674 -0.00668 -0.58751 D34 2.73081 -0.00001 0.00000 -0.00689 -0.00684 2.72398 D35 -1.03011 0.00005 0.00000 0.02532 0.02533 -1.00478 D36 3.02557 0.00003 0.00000 0.02437 0.02440 3.04997 D37 0.92000 0.00004 0.00000 0.02233 0.02233 0.94233 D38 3.13084 0.00004 0.00000 0.02459 0.02456 -3.12778 D39 0.90334 0.00002 0.00000 0.02364 0.02363 0.92697 D40 -1.20223 0.00004 0.00000 0.02160 0.02156 -1.18067 D41 1.08419 0.00007 0.00000 0.02244 0.02233 1.10652 D42 -1.14331 0.00005 0.00000 0.02149 0.02140 -1.12191 D43 3.03430 0.00007 0.00000 0.01945 0.01933 3.05364 D44 2.67673 0.00007 0.00000 0.04461 0.04456 2.72128 D45 -1.59037 0.00005 0.00000 0.04383 0.04384 -1.54654 D46 0.52003 0.00003 0.00000 0.04032 0.04031 0.56034 D47 0.92637 0.00005 0.00000 0.03820 0.03821 0.96457 D48 2.94245 0.00003 0.00000 0.03742 0.03749 2.97994 D49 -1.23033 0.00001 0.00000 0.03391 0.03397 -1.19637 D50 -0.84500 0.00007 0.00000 0.03969 0.03966 -0.80534 D51 1.17108 0.00005 0.00000 0.03891 0.03894 1.21003 D52 -3.00170 0.00003 0.00000 0.03540 0.03542 -2.96628 D53 0.03051 -0.00002 0.00000 -0.02945 -0.02945 0.00107 D54 1.79667 -0.00002 0.00000 -0.02353 -0.02359 1.77308 D55 -1.84427 0.00000 0.00000 -0.01797 -0.01801 -1.86229 D56 -1.74727 -0.00004 0.00000 -0.02461 -0.02454 -1.77180 D57 0.01889 -0.00003 0.00000 -0.01868 -0.01868 0.00020 D58 2.66113 -0.00002 0.00000 -0.01312 -0.01310 2.64803 D59 1.88151 -0.00003 0.00000 -0.01794 -0.01789 1.86362 D60 -2.63552 -0.00003 0.00000 -0.01202 -0.01204 -2.64756 D61 0.00672 -0.00002 0.00000 -0.00646 -0.00646 0.00026 D62 1.94416 0.00000 0.00000 0.00551 0.00539 1.94956 D63 -1.20698 0.00000 0.00000 0.00464 0.00454 -1.20244 D64 -2.69746 0.00001 0.00000 0.01051 0.01051 -2.68696 D65 0.43458 0.00001 0.00000 0.00963 0.00965 0.44423 D66 -0.01108 0.00002 0.00000 0.00531 0.00533 -0.00575 D67 3.12096 0.00002 0.00000 0.00443 0.00447 3.12544 D68 -1.95479 0.00005 0.00000 0.00556 0.00568 -1.94912 D69 1.19719 0.00004 0.00000 0.00517 0.00527 1.20246 D70 -0.00028 0.00001 0.00000 0.00562 0.00560 0.00531 D71 -3.13149 0.00000 0.00000 0.00524 0.00520 -3.12630 D72 2.67691 0.00003 0.00000 0.00973 0.00973 2.68664 D73 -0.45430 0.00002 0.00000 0.00935 0.00933 -0.44497 D74 0.05614 -0.00007 0.00000 -0.05390 -0.05389 0.00225 D75 2.22069 -0.00007 0.00000 -0.05659 -0.05662 2.16406 D76 -2.02975 -0.00006 0.00000 -0.05890 -0.05887 -2.08862 D77 -2.10124 -0.00009 0.00000 -0.05858 -0.05853 -2.15977 D78 0.06331 -0.00009 0.00000 -0.06127 -0.06127 0.00204 D79 2.09606 -0.00008 0.00000 -0.06358 -0.06351 2.03255 D80 2.15223 -0.00011 0.00000 -0.05925 -0.05927 2.09296 D81 -1.96641 -0.00010 0.00000 -0.06195 -0.06201 -2.02842 D82 0.06634 -0.00010 0.00000 -0.06426 -0.06425 0.00209 D83 0.01088 -0.00001 0.00000 -0.00176 -0.00180 0.00908 D84 -3.12316 -0.00001 0.00000 -0.00107 -0.00112 -3.12428 D85 -0.00668 0.00000 0.00000 -0.00228 -0.00224 -0.00892 D86 3.12670 0.00001 0.00000 -0.00197 -0.00192 3.12477 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.111140 0.001800 NO RMS Displacement 0.024543 0.001200 NO Predicted change in Energy=-5.459510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937060 0.698663 1.430597 2 6 0 -1.341512 1.356930 0.271514 3 6 0 -1.342302 -1.356806 0.272350 4 6 0 -0.937821 -0.697870 1.431045 5 1 0 -0.477146 1.254711 2.261681 6 1 0 -0.478721 -1.253667 2.262761 7 6 0 0.297291 0.703146 -0.977935 8 1 0 -0.086715 1.346866 -1.773392 9 6 0 0.298072 -0.705215 -0.976971 10 1 0 -0.084973 -1.350647 -1.771450 11 1 0 -1.187782 -2.443947 0.174878 12 1 0 -1.186182 2.443851 0.172765 13 6 0 -2.401090 -0.761482 -0.591274 14 1 0 -2.302671 -1.144494 -1.641737 15 1 0 -3.394614 -1.130326 -0.210264 16 6 0 -2.401632 0.761492 -0.590319 17 1 0 -2.305610 1.145339 -1.640726 18 1 0 -3.394519 1.129445 -0.206812 19 8 0 2.116773 0.001149 0.351014 20 6 0 1.449811 1.140048 -0.142379 21 8 0 1.917662 2.220537 0.179257 22 6 0 1.451061 -1.139324 -0.140374 23 8 0 1.919716 -2.218762 0.183556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392972 0.000000 3 C 2.393891 2.713736 0.000000 4 C 1.396533 2.393675 1.392974 0.000000 5 H 1.100641 2.172174 3.394990 2.171348 0.000000 6 H 2.171212 3.394803 2.172129 1.100652 2.508379 7 C 2.706412 2.161997 2.914598 3.048201 3.376254 8 H 3.377691 2.399220 3.615439 3.895349 4.054966 9 C 3.048411 2.915372 2.162452 2.706663 3.864084 10 H 3.896001 3.617121 2.399590 3.377786 4.817451 11 H 3.393478 3.805212 1.102385 2.165461 4.305790 12 H 2.165614 1.102396 3.805166 3.393429 2.506064 13 C 2.891950 2.520869 1.490399 2.496993 3.988227 14 H 3.834235 3.292639 2.152002 3.391795 4.932078 15 H 3.475226 3.260947 2.120423 2.986092 4.506721 16 C 2.496602 1.490355 2.520628 2.891088 3.475747 17 H 3.391972 2.151956 3.293713 3.834584 4.310919 18 H 2.984257 2.120232 3.259238 3.472322 3.823639 19 O 3.313294 3.715400 3.716912 3.314459 3.456947 20 C 2.892443 2.830165 3.768577 3.399175 3.083151 21 O 3.468629 3.372914 4.840808 4.270581 3.317291 22 C 3.398421 3.768209 2.832051 2.893267 3.901186 23 O 4.269385 4.840342 3.375146 3.469129 4.704101 6 7 8 9 10 6 H 0.000000 7 C 3.864378 0.000000 8 H 4.817362 1.092972 0.000000 9 C 3.376399 1.408362 2.234589 0.000000 10 H 4.054540 2.234693 2.697514 1.092932 0.000000 11 H 2.505751 3.665871 4.402087 2.560802 2.489917 12 H 4.305836 2.560245 2.489925 3.666267 4.403503 13 C 3.476099 3.094496 3.346471 2.727160 2.665395 14 H 4.310895 3.257945 3.336864 2.720062 2.231033 15 H 3.825375 4.192982 4.418375 3.795324 3.666001 16 C 3.987294 2.727239 2.664801 3.096632 3.350091 17 H 4.932541 2.722116 2.231974 3.262557 3.343391 18 H 4.503320 3.795500 3.666471 4.194562 4.421769 19 O 3.459180 2.359962 3.343564 2.360121 3.343634 20 C 3.903051 1.489074 2.250309 2.329816 3.348580 21 O 4.706776 2.503432 2.931496 3.538356 4.535323 22 C 3.084184 2.329675 3.348529 1.489205 2.250437 23 O 3.317680 3.538201 4.535319 2.503473 2.931629 11 12 13 14 15 11 H 0.000000 12 H 4.887799 0.000000 13 C 2.211288 3.511968 0.000000 14 H 2.496327 4.173150 1.122433 0.000000 15 H 2.596929 4.218841 1.126189 1.800459 0.000000 16 C 3.511951 2.211323 1.522974 2.179002 2.170122 17 H 4.174797 2.495596 2.178631 2.289834 2.900138 18 H 4.217168 2.597786 2.170327 2.902058 2.259774 19 O 4.114560 4.111943 4.677671 4.981469 5.654260 20 C 4.461230 2.957647 4.318190 4.642017 5.350482 21 O 5.603679 3.111874 5.304506 5.696548 6.292876 22 C 2.960560 4.460072 3.896812 4.042848 4.846187 23 O 3.115658 5.602381 4.625299 4.723801 5.438923 16 17 18 19 20 16 C 0.000000 17 H 1.122458 0.000000 18 H 1.126185 1.800579 0.000000 19 O 4.677629 4.983339 5.653190 0.000000 20 C 3.895840 4.043298 4.844770 1.409030 0.000000 21 O 4.623566 4.722755 5.436800 2.234912 1.220570 22 C 4.319582 4.645784 5.350829 1.409011 2.279373 23 O 5.306113 5.700750 6.293168 2.234922 3.407146 21 22 23 21 O 0.000000 22 C 3.407132 0.000000 23 O 4.439302 1.220555 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 -0.846259 0.697402 1.436602 2 6 0 -1.303180 1.356529 0.297679 3 6 0 -1.303960 -1.357207 0.296514 4 6 0 -0.847014 -0.699130 1.436036 5 1 0 -0.348890 1.252838 2.246248 6 1 0 -0.350440 -1.255540 2.245516 7 6 0 0.276886 0.703721 -1.025749 8 1 0 -0.143016 1.348029 -1.802369 9 6 0 0.277695 -0.704640 -1.025879 10 1 0 -0.141215 -1.349484 -1.802533 11 1 0 -1.154060 -2.444271 0.191276 12 1 0 -1.152507 2.443527 0.192759 13 6 0 -2.401053 -0.761261 -0.517443 14 1 0 -2.350680 -1.143482 -1.571590 15 1 0 -3.376156 -1.130414 -0.091765 16 6 0 -2.401534 0.761712 -0.515321 17 1 0 -2.353546 1.146349 -1.568727 18 1 0 -3.375880 1.129354 -0.086625 19 8 0 2.155116 0.000771 0.218252 20 6 0 1.466343 1.140024 -0.243335 21 8 0 1.948397 2.220283 0.057425 22 6 0 1.467659 -1.139348 -0.243099 23 8 0 1.950598 -2.219018 0.058295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578219 0.8580871 0.6509848 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 468.6289273932 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004458 0.000054 0.000582 Ang= 0.52 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) = -0.515037163909E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9989 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 0.000054097 0.000621496 0.000153078 2 6 0.000090048 0.000254947 -0.000202958 3 6 0.000105347 -0.000259781 -0.000207362 4 6 0.000082477 -0.000647945 0.000163303 5 1 -0.000008398 0.000016943 0.000024163 6 1 -0.000009896 -0.000029131 0.000019457 7 6 -0.000108419 0.000251928 -0.000102596 8 1 -0.000000092 -0.000001093 0.000000510 9 6 -0.000058761 -0.000190391 0.000042938 10 1 -0.000006550 -0.000008635 0.000002714 11 1 -0.000004852 -0.000011034 -0.000002001 12 1 -0.000008358 0.000003851 0.000011666 13 6 -0.000181274 0.000023585 0.000066158 14 1 0.000055438 0.000066021 -0.000003533 15 1 0.000004150 0.000047278 0.000013677 16 6 -0.000186963 -0.000006730 -0.000110366 17 1 0.000043614 -0.000036846 0.000006785 18 1 -0.000003524 -0.000065951 0.000006811 19 8 0.000001418 -0.000004617 0.000015891 20 6 0.000122312 -0.000059823 0.000053046 21 8 -0.000008979 -0.000015147 0.000007546 22 6 0.000009550 0.000051026 0.000039438 23 8 0.000017617 0.000000050 0.000001638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647945 RMS 0.000140444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674627 RMS 0.000071086 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 12 13 15 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06436 0.00128 0.00376 0.00866 0.00922 Eigenvalues --- 0.01084 0.01254 0.01374 0.01992 0.02240 Eigenvalues --- 0.02552 0.02607 0.02776 0.03310 0.03621 Eigenvalues --- 0.03724 0.03742 0.04103 0.04164 0.04405 Eigenvalues --- 0.04540 0.04601 0.04910 0.05245 0.06284 Eigenvalues --- 0.06438 0.07264 0.07691 0.08084 0.08182 Eigenvalues --- 0.08825 0.09628 0.09900 0.10367 0.12273 Eigenvalues --- 0.13525 0.15653 0.16925 0.18029 0.28166 Eigenvalues --- 0.31793 0.32336 0.32446 0.33163 0.37326 Eigenvalues --- 0.38377 0.39528 0.39774 0.40413 0.40914 Eigenvalues --- 0.41754 0.41862 0.42487 0.43501 0.44545 Eigenvalues --- 0.46130 0.49079 0.49489 0.54548 0.63211 Eigenvalues --- 0.73249 1.19504 1.20727 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D64 D60 1 0.55915 0.55663 0.15177 -0.13427 -0.12994 D6 D34 D33 D72 D56 1 -0.12959 0.12665 0.12394 0.11663 0.11544 RFO step: Lambda0=3.963818490D-08 Lambda=-2.26258406D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100510 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63233 0.00020 0.00000 0.00013 0.00013 2.63247 R2 2.63907 0.00067 0.00000 0.00146 0.00146 2.64052 R3 2.07991 0.00002 0.00000 -0.00002 -0.00002 2.07989 R4 4.08558 0.00001 0.00000 0.00095 0.00095 4.08653 R5 2.08323 0.00000 0.00000 -0.00005 -0.00005 2.08317 R6 2.81636 0.00019 0.00000 0.00031 0.00031 2.81667 R7 2.63234 0.00015 0.00000 0.00012 0.00012 2.63246 R8 4.08644 -0.00003 0.00000 -0.00013 -0.00013 4.08632 R9 2.08321 0.00001 0.00000 -0.00003 -0.00003 2.08318 R10 2.81645 0.00016 0.00000 0.00026 0.00026 2.81671 R11 2.07993 0.00003 0.00000 -0.00004 -0.00004 2.07990 R12 2.06542 0.00000 0.00000 -0.00009 -0.00009 2.06533 R13 2.66142 0.00022 0.00000 0.00022 0.00022 2.66163 R14 2.81394 0.00010 0.00000 0.00026 0.00026 2.81420 R15 2.06534 0.00001 0.00000 -0.00001 -0.00001 2.06533 R16 2.81419 0.00003 0.00000 0.00005 0.00005 2.81423 R17 2.12109 -0.00001 0.00000 0.00000 0.00000 2.12109 R18 2.12819 -0.00001 0.00000 -0.00015 -0.00015 2.12804 R19 2.87800 0.00006 0.00000 0.00000 0.00000 2.87800 R20 2.12114 -0.00002 0.00000 -0.00004 -0.00004 2.12109 R21 2.12818 -0.00002 0.00000 -0.00013 -0.00013 2.12805 R22 2.66268 0.00001 0.00000 -0.00012 -0.00012 2.66256 R23 2.66265 0.00001 0.00000 -0.00010 -0.00010 2.66254 R24 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R25 2.30651 0.00001 0.00000 0.00002 0.00002 2.30654 A1 2.06312 -0.00004 0.00000 0.00014 0.00014 2.06325 A2 2.10702 0.00002 0.00000 0.00019 0.00019 2.10721 A3 2.10040 0.00002 0.00000 -0.00030 -0.00030 2.10010 A4 1.68896 0.00001 0.00000 -0.00039 -0.00039 1.68857 A5 2.09388 -0.00003 0.00000 0.00005 0.00005 2.09393 A6 2.09314 -0.00003 0.00000 -0.00009 -0.00009 2.09305 A7 1.71083 0.00003 0.00000 0.00022 0.00022 1.71106 A8 1.65507 -0.00003 0.00000 0.00007 0.00007 1.65514 A9 2.02901 0.00005 0.00000 0.00008 0.00008 2.02909 A10 1.68883 0.00002 0.00000 -0.00009 -0.00009 1.68875 A11 2.09364 -0.00002 0.00000 0.00022 0.00022 2.09386 A12 2.09362 -0.00003 0.00000 -0.00056 -0.00056 2.09307 A13 1.71100 0.00003 0.00000 0.00011 0.00011 1.71111 A14 1.65466 -0.00005 0.00000 0.00040 0.00040 1.65506 A15 2.02891 0.00005 0.00000 0.00017 0.00017 2.02908 A16 2.06341 -0.00007 0.00000 -0.00016 -0.00016 2.06325 A17 2.10016 0.00005 0.00000 -0.00006 -0.00006 2.10010 A18 2.10693 0.00002 0.00000 0.00027 0.00027 2.10720 A19 1.54698 -0.00002 0.00000 -0.00026 -0.00026 1.54671 A20 1.87803 0.00003 0.00000 -0.00043 -0.00043 1.87760 A21 1.74536 0.00003 0.00000 0.00027 0.00027 1.74563 A22 2.20143 -0.00001 0.00000 0.00026 0.00026 2.20169 A23 2.10309 0.00005 0.00000 0.00024 0.00024 2.10333 A24 1.86773 -0.00005 0.00000 -0.00025 -0.00025 1.86748 A25 1.87685 0.00007 0.00000 0.00070 0.00070 1.87755 A26 1.54696 -0.00003 0.00000 -0.00020 -0.00020 1.54676 A27 1.74662 -0.00001 0.00000 -0.00099 -0.00099 1.74563 A28 2.20168 -0.00003 0.00000 0.00000 0.00000 2.20168 A29 1.86745 -0.00001 0.00000 0.00004 0.00004 1.86748 A30 2.10316 0.00004 0.00000 0.00018 0.00018 2.10333 A31 1.92166 -0.00003 0.00000 -0.00042 -0.00042 1.92125 A32 1.87534 -0.00001 0.00000 0.00016 0.00016 1.87550 A33 1.98158 0.00011 0.00000 0.00040 0.00040 1.98198 A34 1.85690 0.00005 0.00000 0.00085 0.00085 1.85775 A35 1.91968 -0.00009 0.00000 -0.00081 -0.00081 1.91887 A36 1.90391 -0.00003 0.00000 -0.00012 -0.00012 1.90380 A37 1.98192 0.00003 0.00000 0.00011 0.00011 1.98202 A38 1.92163 -0.00002 0.00000 -0.00037 -0.00037 1.92125 A39 1.87514 0.00003 0.00000 0.00033 0.00033 1.87547 A40 1.91915 -0.00004 0.00000 -0.00028 -0.00028 1.91888 A41 1.90419 -0.00003 0.00000 -0.00038 -0.00038 1.90381 A42 1.85706 0.00003 0.00000 0.00065 0.00065 1.85770 A43 1.88439 0.00004 0.00000 -0.00006 -0.00006 1.88433 A44 1.90254 0.00001 0.00000 0.00018 0.00018 1.90273 A45 2.35219 0.00000 0.00000 -0.00015 -0.00015 2.35204 A46 2.02841 -0.00001 0.00000 -0.00003 -0.00003 2.02838 A47 1.90262 0.00002 0.00000 0.00009 0.00009 1.90271 A48 2.35206 0.00001 0.00000 -0.00002 -0.00002 2.35203 A49 2.02847 -0.00002 0.00000 -0.00007 -0.00007 2.02840 D1 -1.14993 0.00004 0.00000 0.00005 0.00005 -1.14988 D2 -2.95354 0.00000 0.00000 0.00001 0.00001 -2.95353 D3 0.58779 0.00000 0.00000 -0.00012 -0.00012 0.58767 D4 1.82199 0.00004 0.00000 0.00022 0.00022 1.82221 D5 0.01838 0.00000 0.00000 0.00018 0.00018 0.01856 D6 -2.72348 0.00000 0.00000 0.00005 0.00005 -2.72342 D7 0.00054 0.00000 0.00000 -0.00043 -0.00043 0.00011 D8 2.97292 -0.00001 0.00000 -0.00009 -0.00009 2.97283 D9 -2.97205 0.00000 0.00000 -0.00065 -0.00065 -2.97270 D10 0.00033 0.00000 0.00000 -0.00031 -0.00031 0.00003 D11 -3.05167 0.00002 0.00000 0.00116 0.00116 -3.05051 D12 1.00309 0.00003 0.00000 0.00107 0.00107 1.00416 D13 -0.94419 0.00007 0.00000 0.00137 0.00137 -0.94282 D14 -0.92843 0.00000 0.00000 0.00117 0.00117 -0.92726 D15 3.12633 0.00001 0.00000 0.00109 0.00109 3.12742 D16 1.17905 0.00005 0.00000 0.00139 0.00139 1.18044 D17 1.12061 0.00005 0.00000 0.00130 0.00130 1.12191 D18 -1.10781 0.00007 0.00000 0.00122 0.00122 -1.10660 D19 -3.05510 0.00010 0.00000 0.00152 0.00152 -3.05358 D20 -0.56370 -0.00002 0.00000 0.00146 0.00146 -0.56224 D21 -2.72416 0.00001 0.00000 0.00203 0.00203 -2.72213 D22 1.54360 -0.00003 0.00000 0.00128 0.00128 1.54488 D23 1.19331 -0.00004 0.00000 0.00103 0.00103 1.19435 D24 -0.96715 0.00000 0.00000 0.00160 0.00160 -0.96555 D25 -2.98257 -0.00004 0.00000 0.00085 0.00085 -2.98172 D26 2.96328 -0.00001 0.00000 0.00134 0.00134 2.96462 D27 0.80281 0.00003 0.00000 0.00191 0.00191 0.80472 D28 -1.21261 -0.00001 0.00000 0.00115 0.00115 -1.21145 D29 1.14975 -0.00004 0.00000 0.00004 0.00004 1.14979 D30 -1.82194 -0.00005 0.00000 -0.00028 -0.00028 -1.82222 D31 2.95341 0.00000 0.00000 0.00017 0.00017 2.95358 D32 -0.01828 0.00000 0.00000 -0.00015 -0.00015 -0.01843 D33 -0.58751 0.00001 0.00000 -0.00026 -0.00026 -0.58777 D34 2.72398 0.00001 0.00000 -0.00058 -0.00058 2.72340 D35 -1.00478 -0.00005 0.00000 0.00093 0.00093 -1.00386 D36 3.04997 -0.00002 0.00000 0.00085 0.00085 3.05082 D37 0.94233 -0.00005 0.00000 0.00078 0.00078 0.94311 D38 -3.12778 -0.00004 0.00000 0.00069 0.00069 -3.12709 D39 0.92697 -0.00001 0.00000 0.00062 0.00062 0.92759 D40 -1.18067 -0.00004 0.00000 0.00055 0.00055 -1.18012 D41 1.10652 -0.00008 0.00000 0.00042 0.00042 1.10694 D42 -1.12191 -0.00005 0.00000 0.00034 0.00034 -1.12157 D43 3.05364 -0.00008 0.00000 0.00027 0.00027 3.05391 D44 2.72128 -0.00002 0.00000 0.00065 0.00065 2.72193 D45 -1.54654 0.00002 0.00000 0.00152 0.00152 -1.54501 D46 0.56034 0.00005 0.00000 0.00174 0.00174 0.56208 D47 0.96457 0.00000 0.00000 0.00061 0.00061 0.96519 D48 2.97994 0.00003 0.00000 0.00149 0.00149 2.98143 D49 -1.19637 0.00006 0.00000 0.00171 0.00171 -1.19466 D50 -0.80534 -0.00003 0.00000 0.00025 0.00025 -0.80509 D51 1.21003 0.00001 0.00000 0.00113 0.00113 1.21115 D52 -2.96628 0.00004 0.00000 0.00134 0.00134 -2.96494 D53 0.00107 -0.00001 0.00000 -0.00124 -0.00124 -0.00017 D54 1.77308 -0.00001 0.00000 -0.00093 -0.00093 1.77215 D55 -1.86229 -0.00002 0.00000 -0.00043 -0.00043 -1.86272 D56 -1.77180 0.00001 0.00000 -0.00066 -0.00066 -1.77246 D57 0.00020 0.00000 0.00000 -0.00035 -0.00035 -0.00015 D58 2.64803 0.00000 0.00000 0.00015 0.00015 2.64817 D59 1.86362 0.00001 0.00000 -0.00122 -0.00122 1.86240 D60 -2.64756 0.00001 0.00000 -0.00091 -0.00091 -2.64847 D61 0.00026 0.00000 0.00000 -0.00041 -0.00041 -0.00015 D62 1.94956 0.00001 0.00000 -0.00021 -0.00021 1.94934 D63 -1.20244 0.00002 0.00000 0.00002 0.00002 -1.20242 D64 -2.68696 0.00001 0.00000 -0.00031 -0.00031 -2.68727 D65 0.44423 0.00002 0.00000 -0.00007 -0.00007 0.44416 D66 -0.00575 -0.00001 0.00000 0.00023 0.00023 -0.00553 D67 3.12544 -0.00001 0.00000 0.00046 0.00046 3.12590 D68 -1.94912 -0.00005 0.00000 0.00009 0.00009 -1.94903 D69 1.20246 -0.00004 0.00000 0.00019 0.00019 1.20265 D70 0.00531 0.00001 0.00000 0.00047 0.00047 0.00578 D71 -3.12630 0.00003 0.00000 0.00057 0.00057 -3.12572 D72 2.68664 -0.00002 0.00000 0.00088 0.00088 2.68752 D73 -0.44497 0.00000 0.00000 0.00098 0.00098 -0.44399 D74 0.00225 -0.00001 0.00000 -0.00212 -0.00212 0.00013 D75 2.16406 -0.00004 0.00000 -0.00274 -0.00274 2.16132 D76 -2.08862 -0.00004 0.00000 -0.00234 -0.00234 -2.09095 D77 -2.15977 0.00002 0.00000 -0.00124 -0.00124 -2.16101 D78 0.00204 0.00000 0.00000 -0.00186 -0.00186 0.00018 D79 2.03255 -0.00001 0.00000 -0.00146 -0.00146 2.03109 D80 2.09296 0.00003 0.00000 -0.00174 -0.00174 2.09122 D81 -2.02842 0.00001 0.00000 -0.00236 -0.00236 -2.03078 D82 0.00209 0.00000 0.00000 -0.00195 -0.00195 0.00013 D83 0.00908 0.00002 0.00000 0.00007 0.00007 0.00915 D84 -3.12428 0.00001 0.00000 -0.00012 -0.00012 -3.12440 D85 -0.00892 -0.00002 0.00000 -0.00032 -0.00032 -0.00924 D86 3.12477 -0.00003 0.00000 -0.00041 -0.00041 3.12437 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.004634 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-1.111464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937180 0.699332 1.430236 2 6 0 -1.342027 1.357399 0.271094 3 6 0 -1.341642 -1.357143 0.272255 4 6 0 -0.937046 -0.697972 1.430855 5 1 0 -0.477743 1.255489 2.261499 6 1 0 -0.477524 -1.253306 2.262622 7 6 0 0.297830 0.703935 -0.978010 8 1 0 -0.085717 1.348323 -1.773083 9 6 0 0.297889 -0.704542 -0.977528 10 1 0 -0.085722 -1.349506 -1.772105 11 1 0 -1.186772 -2.444197 0.174535 12 1 0 -1.187362 2.444382 0.172299 13 6 0 -2.401535 -0.761883 -0.590293 14 1 0 -2.303818 -1.145100 -1.640745 15 1 0 -3.394668 -1.130017 -0.207812 16 6 0 -2.401797 0.761089 -0.590852 17 1 0 -2.304400 1.143575 -1.641603 18 1 0 -3.395004 1.129176 -0.208509 19 8 0 2.116420 0.000226 0.351637 20 6 0 1.450260 1.139642 -0.141460 21 8 0 1.918321 2.219727 0.181218 22 6 0 1.450495 -1.139584 -0.140844 23 8 0 1.918779 -2.219410 0.182377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393041 0.000000 3 C 2.394493 2.714542 0.000000 4 C 1.397304 2.394495 1.393039 0.000000 5 H 1.100632 2.172345 3.395476 2.171851 0.000000 6 H 2.171853 3.395487 2.172335 1.100633 2.508796 7 C 2.706459 2.162500 2.915316 3.048425 3.376410 8 H 3.377489 2.399387 3.616670 3.895806 4.054646 9 C 3.048538 2.915473 2.162385 2.706551 3.864534 10 H 3.895857 3.616669 2.399333 3.377603 4.817638 11 H 3.394239 3.805991 1.102371 2.165643 4.306486 12 H 2.165686 1.102367 3.805967 3.394261 2.506348 13 C 2.891716 2.521092 1.490536 2.496768 3.987917 14 H 3.834129 3.292821 2.151816 3.391565 4.932026 15 H 3.474041 3.260356 2.120605 2.985263 4.505173 16 C 2.496740 1.490520 2.521068 2.891652 3.475963 17 H 3.391583 2.151811 3.292923 3.834181 4.310847 18 H 2.985154 2.120571 3.260247 3.473836 3.824566 19 O 3.313095 3.716081 3.715769 3.312981 3.457302 20 C 2.892053 2.830986 3.768263 3.398268 3.082990 21 O 3.467785 3.373656 4.840417 4.269389 3.316391 22 C 3.398661 3.768659 2.830902 2.892336 3.902016 23 O 4.269978 4.840898 3.373711 3.468315 4.705421 6 7 8 9 10 6 H 0.000000 7 C 3.864410 0.000000 8 H 4.817562 1.092925 0.000000 9 C 3.376534 1.408476 2.234796 0.000000 10 H 4.054847 2.234797 2.697829 1.092927 0.000000 11 H 2.506265 3.666489 4.403266 2.560834 2.489993 12 H 4.306532 2.560891 2.489875 3.666578 4.403169 13 C 3.475981 3.096049 3.348877 2.727661 2.665515 14 H 4.310839 3.259864 3.339856 2.720814 2.231364 15 H 3.824653 4.194177 4.420565 3.795849 3.666648 16 C 3.987848 2.727846 2.665847 3.096110 3.348756 17 H 4.932088 2.721257 2.231986 3.260129 3.339912 18 H 4.504930 3.796049 3.667056 4.194207 4.420412 19 O 3.457131 2.360177 3.343831 2.360175 3.343872 20 C 3.901559 1.489212 2.250548 2.329802 3.348746 21 O 4.704708 2.503483 2.931689 3.538338 4.535536 22 C 3.083316 2.329817 3.348706 1.489228 2.250565 23 O 3.317084 3.538350 4.535476 2.503495 2.931682 11 12 13 14 15 11 H 0.000000 12 H 4.888580 0.000000 13 C 2.211514 3.512250 0.000000 14 H 2.496134 4.173485 1.122431 0.000000 15 H 2.597704 4.218176 1.126111 1.800965 0.000000 16 C 3.512259 2.211499 1.522972 2.178400 2.169975 17 H 4.173674 2.496020 2.178407 2.288675 2.900631 18 H 4.218057 2.597781 2.169987 2.900744 2.259193 19 O 4.113106 4.113518 4.677602 4.981952 5.653540 20 C 4.460683 2.959364 4.318978 4.643382 5.350614 21 O 5.603021 3.113810 5.305317 5.698075 6.292851 22 C 2.959164 4.461071 3.896511 4.042845 4.845634 23 O 3.113685 5.603496 4.624556 4.723160 5.437991 16 17 18 19 20 16 C 0.000000 17 H 1.122435 0.000000 18 H 1.126115 1.800940 0.000000 19 O 4.677764 4.982358 5.653679 0.000000 20 C 3.896613 4.043255 4.845739 1.408965 0.000000 21 O 4.624623 4.723574 5.438070 2.234832 1.220568 22 C 4.319168 4.643740 5.350767 1.408957 2.279226 23 O 5.305528 5.698404 6.293021 2.234836 3.406995 21 22 23 21 O 0.000000 22 C 3.406987 0.000000 23 O 4.439138 1.220568 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 -0.846183 0.698915 1.435955 2 6 0 -1.303708 1.357234 0.296722 3 6 0 -1.303175 -1.357308 0.297229 4 6 0 -0.845972 -0.698388 1.436240 5 1 0 -0.349181 1.254901 2.245437 6 1 0 -0.348824 -1.253895 2.245962 7 6 0 0.277251 0.704133 -1.026318 8 1 0 -0.142324 1.348689 -1.802842 9 6 0 0.277382 -0.704343 -1.026169 10 1 0 -0.142191 -1.349140 -1.802496 11 1 0 -1.152906 -2.444334 0.192265 12 1 0 -1.153767 2.444246 0.191203 13 6 0 -2.401476 -0.761897 -0.515740 14 1 0 -2.351951 -1.144865 -1.569654 15 1 0 -3.376039 -1.130164 -0.088268 16 6 0 -2.401816 0.761075 -0.515930 17 1 0 -2.352651 1.143809 -1.569949 18 1 0 -3.376486 1.129028 -0.088420 19 8 0 2.154846 0.000198 0.218491 20 6 0 1.466765 1.139699 -0.243316 21 8 0 1.949074 2.219730 0.057842 22 6 0 1.467107 -1.139528 -0.243245 23 8 0 1.949739 -2.219407 0.057940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577669 0.8581301 0.6509786 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 468.6237811416 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000144 -0.000048 0.000044 Ang= 0.02 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) = -0.515047919025E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9989 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 -0.000008526 -0.000042866 -0.000009901 2 6 0.000001399 -0.000006098 0.000023710 3 6 -0.000017667 -0.000008209 0.000020791 4 6 0.000000556 0.000048639 -0.000009918 5 1 0.000000698 -0.000000875 -0.000004394 6 1 0.000000005 0.000002118 -0.000003925 7 6 0.000005383 -0.000015583 -0.000011088 8 1 -0.000005317 0.000004683 0.000004405 9 6 0.000017327 0.000014238 -0.000008929 10 1 0.000002184 -0.000004366 0.000001194 11 1 -0.000001225 0.000002366 -0.000004630 12 1 -0.000001436 -0.000001535 0.000001278 13 6 0.000008608 0.000007142 0.000003238 14 1 -0.000009366 -0.000001481 -0.000000813 15 1 0.000000323 0.000000356 0.000000253 16 6 -0.000000802 -0.000000901 -0.000010247 17 1 -0.000003568 -0.000001074 -0.000000332 18 1 -0.000000290 -0.000002674 0.000001401 19 8 0.000001581 0.000001526 0.000000515 20 6 0.000013358 0.000006991 0.000001075 21 8 0.000001112 0.000001825 0.000000313 22 6 -0.000005868 -0.000003826 0.000008003 23 8 0.000001531 -0.000000397 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048639 RMS 0.000010596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045111 RMS 0.000005189 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 12 13 15 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06609 0.00063 0.00411 0.00876 0.00926 Eigenvalues --- 0.01075 0.01227 0.01368 0.01997 0.02236 Eigenvalues --- 0.02570 0.02596 0.02772 0.03314 0.03621 Eigenvalues --- 0.03703 0.03753 0.04095 0.04162 0.04378 Eigenvalues --- 0.04545 0.04609 0.04909 0.05231 0.06221 Eigenvalues --- 0.06459 0.07259 0.07704 0.08082 0.08191 Eigenvalues --- 0.08815 0.09630 0.09904 0.10378 0.12272 Eigenvalues --- 0.13525 0.15651 0.16921 0.18021 0.28180 Eigenvalues --- 0.31801 0.32336 0.32446 0.33162 0.37337 Eigenvalues --- 0.38443 0.39526 0.39775 0.40425 0.40914 Eigenvalues --- 0.41761 0.41863 0.42484 0.43501 0.44539 Eigenvalues --- 0.46223 0.49072 0.49491 0.54483 0.63394 Eigenvalues --- 0.73263 1.19504 1.20725 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D64 1 0.56488 0.55024 0.14872 -0.13387 -0.13317 D6 D34 D33 D72 D73 1 -0.12770 0.12652 0.12532 0.12172 0.11486 RFO step: Lambda0=4.457777925D-09 Lambda=-3.03787750D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024097 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 -0.00002 0.00000 0.00003 0.00003 2.63250 R2 2.64052 -0.00005 0.00000 -0.00016 -0.00016 2.64036 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08653 0.00001 0.00000 -0.00032 -0.00032 4.08621 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81667 0.00001 0.00000 0.00003 0.00003 2.81670 R7 2.63246 -0.00001 0.00000 0.00004 0.00004 2.63250 R8 4.08632 0.00002 0.00000 0.00004 0.00004 4.08635 R9 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R10 2.81671 0.00000 0.00000 -0.00002 -0.00002 2.81669 R11 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R12 2.06533 0.00000 0.00000 0.00002 0.00002 2.06534 R13 2.66163 0.00000 0.00000 0.00002 0.00002 2.66165 R14 2.81420 0.00001 0.00000 0.00004 0.00004 2.81424 R15 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R16 2.81423 0.00000 0.00000 0.00000 0.00000 2.81423 R17 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R18 2.12804 0.00000 0.00000 0.00002 0.00002 2.12806 R19 2.87800 -0.00001 0.00000 -0.00002 -0.00002 2.87798 R20 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12109 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R23 2.66254 0.00000 0.00000 0.00001 0.00001 2.66256 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06325 0.00001 0.00000 0.00002 0.00002 2.06328 A2 2.10721 0.00000 0.00000 -0.00007 -0.00007 2.10714 A3 2.10010 0.00000 0.00000 0.00004 0.00004 2.10013 A4 1.68857 0.00000 0.00000 0.00001 0.00001 1.68858 A5 2.09393 0.00000 0.00000 -0.00002 -0.00002 2.09391 A6 2.09305 0.00000 0.00000 0.00001 0.00001 2.09305 A7 1.71106 0.00000 0.00000 0.00009 0.00009 1.71115 A8 1.65514 0.00001 0.00000 0.00006 0.00006 1.65521 A9 2.02909 0.00000 0.00000 -0.00005 -0.00005 2.02904 A10 1.68875 -0.00001 0.00000 -0.00013 -0.00013 1.68862 A11 2.09386 0.00001 0.00000 0.00008 0.00008 2.09395 A12 2.09307 0.00000 0.00000 -0.00010 -0.00010 2.09297 A13 1.71111 0.00000 0.00000 -0.00004 -0.00004 1.71107 A14 1.65506 0.00001 0.00000 0.00020 0.00020 1.65526 A15 2.02908 0.00000 0.00000 0.00001 0.00001 2.02909 A16 2.06325 0.00001 0.00000 0.00001 0.00001 2.06326 A17 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A18 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A19 1.54671 0.00000 0.00000 -0.00003 -0.00003 1.54668 A20 1.87760 0.00000 0.00000 -0.00005 -0.00005 1.87755 A21 1.74563 0.00000 0.00000 0.00022 0.00022 1.74584 A22 2.20169 0.00000 0.00000 0.00003 0.00003 2.20171 A23 2.10333 0.00000 0.00000 -0.00008 -0.00008 2.10325 A24 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86747 A25 1.87755 0.00000 0.00000 0.00006 0.00006 1.87760 A26 1.54676 0.00000 0.00000 -0.00003 -0.00003 1.54673 A27 1.74563 0.00000 0.00000 -0.00002 -0.00002 1.74561 A28 2.20168 0.00000 0.00000 0.00003 0.00003 2.20171 A29 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A30 2.10333 0.00000 0.00000 -0.00003 -0.00003 2.10330 A31 1.92125 0.00001 0.00000 0.00009 0.00009 1.92134 A32 1.87550 0.00000 0.00000 -0.00007 -0.00007 1.87543 A33 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A34 1.85775 0.00000 0.00000 -0.00004 -0.00004 1.85771 A35 1.91887 0.00000 0.00000 0.00003 0.00003 1.91890 A36 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90376 A37 1.98202 0.00000 0.00000 -0.00003 -0.00003 1.98199 A38 1.92125 0.00001 0.00000 0.00005 0.00005 1.92130 A39 1.87547 0.00000 0.00000 0.00001 0.00001 1.87548 A40 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A41 1.90381 0.00000 0.00000 -0.00004 -0.00004 1.90377 A42 1.85770 0.00000 0.00000 -0.00001 -0.00001 1.85770 A43 1.88433 0.00000 0.00000 0.00001 0.00001 1.88434 A44 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A45 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A46 2.02838 0.00000 0.00000 0.00001 0.00001 2.02840 A47 1.90271 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A49 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 D1 -1.14988 -0.00001 0.00000 0.00001 0.00001 -1.14987 D2 -2.95353 0.00000 0.00000 -0.00010 -0.00010 -2.95362 D3 0.58767 0.00000 0.00000 0.00009 0.00009 0.58776 D4 1.82221 -0.00001 0.00000 -0.00008 -0.00008 1.82213 D5 0.01856 0.00000 0.00000 -0.00018 -0.00018 0.01838 D6 -2.72342 0.00000 0.00000 0.00000 0.00000 -2.72342 D7 0.00011 0.00000 0.00000 -0.00021 -0.00021 -0.00010 D8 2.97283 0.00000 0.00000 -0.00019 -0.00019 2.97264 D9 -2.97270 0.00000 0.00000 -0.00011 -0.00011 -2.97281 D10 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D11 -3.05051 0.00000 0.00000 0.00010 0.00010 -3.05041 D12 1.00416 0.00000 0.00000 0.00010 0.00010 1.00426 D13 -0.94282 0.00000 0.00000 0.00003 0.00003 -0.94279 D14 -0.92726 0.00000 0.00000 0.00010 0.00010 -0.92716 D15 3.12742 0.00000 0.00000 0.00010 0.00010 3.12752 D16 1.18044 0.00000 0.00000 0.00003 0.00003 1.18047 D17 1.12191 0.00000 0.00000 0.00008 0.00008 1.12199 D18 -1.10660 0.00000 0.00000 0.00008 0.00008 -1.10652 D19 -3.05358 0.00000 0.00000 0.00001 0.00001 -3.05357 D20 -0.56224 0.00000 0.00000 0.00034 0.00034 -0.56189 D21 -2.72213 0.00000 0.00000 0.00030 0.00030 -2.72183 D22 1.54488 0.00000 0.00000 0.00028 0.00028 1.54516 D23 1.19435 0.00000 0.00000 0.00039 0.00039 1.19474 D24 -0.96555 0.00000 0.00000 0.00035 0.00035 -0.96519 D25 -2.98172 0.00000 0.00000 0.00033 0.00033 -2.98139 D26 2.96462 0.00000 0.00000 0.00052 0.00052 2.96513 D27 0.80472 0.00000 0.00000 0.00047 0.00047 0.80520 D28 -1.21145 0.00000 0.00000 0.00045 0.00045 -1.21100 D29 1.14979 0.00001 0.00000 0.00007 0.00007 1.14986 D30 -1.82222 0.00001 0.00000 0.00005 0.00005 -1.82217 D31 2.95358 0.00000 0.00000 -0.00003 -0.00003 2.95355 D32 -0.01843 0.00000 0.00000 -0.00006 -0.00006 -0.01848 D33 -0.58777 0.00000 0.00000 -0.00006 -0.00006 -0.58784 D34 2.72340 0.00000 0.00000 -0.00009 -0.00009 2.72332 D35 -1.00386 0.00000 0.00000 0.00008 0.00008 -1.00378 D36 3.05082 0.00000 0.00000 0.00005 0.00005 3.05086 D37 0.94311 0.00000 0.00000 0.00009 0.00009 0.94320 D38 -3.12709 0.00000 0.00000 0.00003 0.00003 -3.12706 D39 0.92759 0.00000 0.00000 0.00000 0.00000 0.92759 D40 -1.18012 0.00000 0.00000 0.00004 0.00004 -1.18008 D41 1.10694 0.00000 0.00000 -0.00001 -0.00001 1.10693 D42 -1.12157 0.00000 0.00000 -0.00004 -0.00004 -1.12161 D43 3.05391 0.00000 0.00000 0.00000 0.00000 3.05391 D44 2.72193 0.00000 0.00000 0.00060 0.00060 2.72252 D45 -1.54501 0.00000 0.00000 0.00055 0.00055 -1.54446 D46 0.56208 0.00000 0.00000 0.00047 0.00047 0.56255 D47 0.96519 0.00000 0.00000 0.00065 0.00065 0.96583 D48 2.98143 0.00000 0.00000 0.00060 0.00060 2.98204 D49 -1.19466 0.00000 0.00000 0.00052 0.00052 -1.19414 D50 -0.80509 0.00000 0.00000 0.00059 0.00059 -0.80451 D51 1.21115 0.00000 0.00000 0.00054 0.00054 1.21169 D52 -2.96494 0.00000 0.00000 0.00046 0.00046 -2.96448 D53 -0.00017 0.00000 0.00000 -0.00011 -0.00011 -0.00028 D54 1.77215 0.00000 0.00000 -0.00009 -0.00009 1.77206 D55 -1.86272 0.00000 0.00000 -0.00011 -0.00011 -1.86283 D56 -1.77246 0.00000 0.00000 -0.00005 -0.00005 -1.77251 D57 -0.00015 0.00000 0.00000 -0.00002 -0.00002 -0.00017 D58 2.64817 0.00000 0.00000 -0.00004 -0.00004 2.64813 D59 1.86240 0.00000 0.00000 0.00011 0.00011 1.86250 D60 -2.64847 0.00000 0.00000 0.00013 0.00013 -2.64834 D61 -0.00015 0.00000 0.00000 0.00011 0.00011 -0.00004 D62 1.94934 0.00000 0.00000 -0.00008 -0.00008 1.94926 D63 -1.20242 0.00000 0.00000 -0.00010 -0.00010 -1.20252 D64 -2.68727 0.00000 0.00000 0.00000 0.00000 -2.68727 D65 0.44416 0.00000 0.00000 -0.00002 -0.00002 0.44414 D66 -0.00553 0.00000 0.00000 -0.00011 -0.00011 -0.00564 D67 3.12590 0.00000 0.00000 -0.00013 -0.00013 3.12577 D68 -1.94903 0.00000 0.00000 -0.00013 -0.00013 -1.94916 D69 1.20265 0.00000 0.00000 -0.00005 -0.00005 1.20260 D70 0.00578 0.00000 0.00000 -0.00008 -0.00008 0.00570 D71 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D72 2.68752 0.00000 0.00000 -0.00008 -0.00008 2.68744 D73 -0.44399 0.00000 0.00000 0.00000 0.00000 -0.44399 D74 0.00013 0.00000 0.00000 -0.00057 -0.00057 -0.00044 D75 2.16132 0.00000 0.00000 -0.00052 -0.00052 2.16080 D76 -2.09095 0.00000 0.00000 -0.00054 -0.00054 -2.09149 D77 -2.16101 -0.00001 0.00000 -0.00073 -0.00073 -2.16174 D78 0.00018 0.00000 0.00000 -0.00067 -0.00067 -0.00049 D79 2.03109 0.00000 0.00000 -0.00070 -0.00070 2.03040 D80 2.09122 0.00000 0.00000 -0.00068 -0.00068 2.09054 D81 -2.03078 0.00000 0.00000 -0.00062 -0.00062 -2.03140 D82 0.00013 0.00000 0.00000 -0.00064 -0.00064 -0.00051 D83 0.00915 0.00000 0.00000 0.00006 0.00006 0.00921 D84 -3.12440 0.00000 0.00000 0.00008 0.00008 -3.12432 D85 -0.00924 0.00000 0.00000 0.00001 0.00001 -0.00923 D86 3.12437 0.00000 0.00000 -0.00005 -0.00005 3.12431 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.296058D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1625 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,22) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,20) 1.409 -DE/DX = 0.0 ! ! R23 R(19,22) 1.409 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2157 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7342 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3269 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7481 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9736 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9226 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0364 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8326 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2581 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.758 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9695 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9239 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0392 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8278 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2578 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2157 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.327 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7334 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.62 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5786 -DE/DX = 0.0 ! ! A21 A(2,7,20) 100.017 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.1474 -DE/DX = 0.0 ! ! A23 A(8,7,20) 120.5121 -DE/DX = 0.0 ! ! A24 A(9,7,20) 106.9987 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5755 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6228 -DE/DX = 0.0 ! ! A27 A(3,9,22) 100.0172 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1472 -DE/DX = 0.0 ! ! A29 A(7,9,22) 106.9988 -DE/DX = 0.0 ! ! A30 A(10,9,22) 120.5121 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0792 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.4583 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.559 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4413 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.9432 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0795 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5616 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0798 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4565 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9435 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0802 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4387 -DE/DX = 0.0 ! ! A43 A(20,19,22) 107.964 -DE/DX = 0.0 ! ! A44 A(7,20,19) 109.0181 -DE/DX = 0.0 ! ! A45 A(7,20,21) 134.7619 -DE/DX = 0.0 ! ! A46 A(19,20,21) 116.2177 -DE/DX = 0.0 ! ! A47 A(9,22,19) 109.0175 -DE/DX = 0.0 ! ! A48 A(9,22,23) 134.7616 -DE/DX = 0.0 ! ! A49 A(19,22,23) 116.2187 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8832 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2247 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6711 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.405 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0635 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.0407 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0061 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3307 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3231 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7816 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5344 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -54.0195 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.128 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.188 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 67.6341 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2807 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.4033 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -174.9573 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.2137 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.9666 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.515 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4311 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.3217 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.8401 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8601 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1073 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.4111 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.878 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.4056 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2279 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0557 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.677 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0394 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5167 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.799 -DE/DX = 0.0 ! ! D37 D(4,3,9,22) 54.0364 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1691 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1467 -DE/DX = 0.0 ! ! D40 D(11,3,9,22) -67.616 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.423 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2612 -DE/DX = 0.0 ! ! D43 D(13,3,9,22) 174.9762 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.955 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.5227 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2049 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.3011 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8234 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.449 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1285 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.3938 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.8786 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0097 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5365 -DE/DX = 0.0 ! ! D55 D(2,7,9,22) -106.7258 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5547 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0085 -DE/DX = 0.0 ! ! D58 D(8,7,9,22) 151.7293 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) 106.7075 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) -151.7464 -DE/DX = 0.0 ! ! D61 D(20,7,9,22) -0.0086 -DE/DX = 0.0 ! ! D62 D(2,7,20,19) 111.689 -DE/DX = 0.0 ! ! D63 D(2,7,20,21) -68.8935 -DE/DX = 0.0 ! ! D64 D(8,7,20,19) -153.969 -DE/DX = 0.0 ! ! D65 D(8,7,20,21) 25.4484 -DE/DX = 0.0 ! ! D66 D(9,7,20,19) -0.3166 -DE/DX = 0.0 ! ! D67 D(9,7,20,21) 179.1008 -DE/DX = 0.0 ! ! D68 D(3,9,22,19) -111.6712 -DE/DX = 0.0 ! ! D69 D(3,9,22,23) 68.9068 -DE/DX = 0.0 ! ! D70 D(7,9,22,19) 0.3312 -DE/DX = 0.0 ! ! D71 D(7,9,22,23) -179.0908 -DE/DX = 0.0 ! ! D72 D(10,9,22,19) 153.9834 -DE/DX = 0.0 ! ! D73 D(10,9,22,23) -25.4386 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0075 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 123.8345 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.8028 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -123.8167 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0103 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.373 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.818 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.355 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0077 -DE/DX = 0.0 ! ! D83 D(22,19,20,7) 0.5241 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) -179.0148 -DE/DX = 0.0 ! ! D85 D(20,19,22,9) -0.5295 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) 179.0131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937180 0.699332 1.430236 2 6 0 -1.342027 1.357399 0.271094 3 6 0 -1.341642 -1.357143 0.272255 4 6 0 -0.937046 -0.697972 1.430855 5 1 0 -0.477743 1.255489 2.261499 6 1 0 -0.477524 -1.253306 2.262622 7 6 0 0.297830 0.703935 -0.978010 8 1 0 -0.085717 1.348323 -1.773083 9 6 0 0.297889 -0.704542 -0.977528 10 1 0 -0.085722 -1.349506 -1.772105 11 1 0 -1.186772 -2.444197 0.174535 12 1 0 -1.187362 2.444382 0.172299 13 6 0 -2.401535 -0.761883 -0.590293 14 1 0 -2.303818 -1.145100 -1.640745 15 1 0 -3.394668 -1.130017 -0.207812 16 6 0 -2.401797 0.761089 -0.590852 17 1 0 -2.304400 1.143575 -1.641603 18 1 0 -3.395004 1.129176 -0.208509 19 8 0 2.116420 0.000226 0.351637 20 6 0 1.450260 1.139642 -0.141460 21 8 0 1.918321 2.219727 0.181218 22 6 0 1.450495 -1.139584 -0.140844 23 8 0 1.918779 -2.219410 0.182377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393041 0.000000 3 C 2.394493 2.714542 0.000000 4 C 1.397304 2.394495 1.393039 0.000000 5 H 1.100632 2.172345 3.395476 2.171851 0.000000 6 H 2.171853 3.395487 2.172335 1.100633 2.508796 7 C 2.706459 2.162500 2.915316 3.048425 3.376410 8 H 3.377489 2.399387 3.616670 3.895806 4.054646 9 C 3.048538 2.915473 2.162385 2.706551 3.864534 10 H 3.895857 3.616669 2.399333 3.377603 4.817638 11 H 3.394239 3.805991 1.102371 2.165643 4.306486 12 H 2.165686 1.102367 3.805967 3.394261 2.506348 13 C 2.891716 2.521092 1.490536 2.496768 3.987917 14 H 3.834129 3.292821 2.151816 3.391565 4.932026 15 H 3.474041 3.260356 2.120605 2.985263 4.505173 16 C 2.496740 1.490520 2.521068 2.891652 3.475963 17 H 3.391583 2.151811 3.292923 3.834181 4.310847 18 H 2.985154 2.120571 3.260247 3.473836 3.824566 19 O 3.313095 3.716081 3.715769 3.312981 3.457302 20 C 2.892053 2.830986 3.768263 3.398268 3.082990 21 O 3.467785 3.373656 4.840417 4.269389 3.316391 22 C 3.398661 3.768659 2.830902 2.892336 3.902016 23 O 4.269978 4.840898 3.373711 3.468315 4.705421 6 7 8 9 10 6 H 0.000000 7 C 3.864410 0.000000 8 H 4.817562 1.092925 0.000000 9 C 3.376534 1.408476 2.234796 0.000000 10 H 4.054847 2.234797 2.697829 1.092927 0.000000 11 H 2.506265 3.666489 4.403266 2.560834 2.489993 12 H 4.306532 2.560891 2.489875 3.666578 4.403169 13 C 3.475981 3.096049 3.348877 2.727661 2.665515 14 H 4.310839 3.259864 3.339856 2.720814 2.231364 15 H 3.824653 4.194177 4.420565 3.795849 3.666648 16 C 3.987848 2.727846 2.665847 3.096110 3.348756 17 H 4.932088 2.721257 2.231986 3.260129 3.339912 18 H 4.504930 3.796049 3.667056 4.194207 4.420412 19 O 3.457131 2.360177 3.343831 2.360175 3.343872 20 C 3.901559 1.489212 2.250548 2.329802 3.348746 21 O 4.704708 2.503483 2.931689 3.538338 4.535536 22 C 3.083316 2.329817 3.348706 1.489228 2.250565 23 O 3.317084 3.538350 4.535476 2.503495 2.931682 11 12 13 14 15 11 H 0.000000 12 H 4.888580 0.000000 13 C 2.211514 3.512250 0.000000 14 H 2.496134 4.173485 1.122431 0.000000 15 H 2.597704 4.218176 1.126111 1.800965 0.000000 16 C 3.512259 2.211499 1.522972 2.178400 2.169975 17 H 4.173674 2.496020 2.178407 2.288675 2.900631 18 H 4.218057 2.597781 2.169987 2.900744 2.259193 19 O 4.113106 4.113518 4.677602 4.981952 5.653540 20 C 4.460683 2.959364 4.318978 4.643382 5.350614 21 O 5.603021 3.113810 5.305317 5.698075 6.292851 22 C 2.959164 4.461071 3.896511 4.042845 4.845634 23 O 3.113685 5.603496 4.624556 4.723160 5.437991 16 17 18 19 20 16 C 0.000000 17 H 1.122435 0.000000 18 H 1.126115 1.800940 0.000000 19 O 4.677764 4.982358 5.653679 0.000000 20 C 3.896613 4.043255 4.845739 1.408965 0.000000 21 O 4.624623 4.723574 5.438070 2.234832 1.220568 22 C 4.319168 4.643740 5.350767 1.408957 2.279226 23 O 5.305528 5.698404 6.293021 2.234836 3.406995 21 22 23 21 O 0.000000 22 C 3.406987 0.000000 23 O 4.439138 1.220568 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 -0.846183 0.698915 1.435955 2 6 0 -1.303708 1.357234 0.296722 3 6 0 -1.303175 -1.357308 0.297229 4 6 0 -0.845972 -0.698388 1.436240 5 1 0 -0.349181 1.254901 2.245437 6 1 0 -0.348824 -1.253895 2.245962 7 6 0 0.277251 0.704133 -1.026318 8 1 0 -0.142324 1.348689 -1.802842 9 6 0 0.277382 -0.704343 -1.026169 10 1 0 -0.142191 -1.349140 -1.802496 11 1 0 -1.152906 -2.444334 0.192265 12 1 0 -1.153767 2.444246 0.191203 13 6 0 -2.401476 -0.761897 -0.515740 14 1 0 -2.351951 -1.144865 -1.569654 15 1 0 -3.376039 -1.130164 -0.088268 16 6 0 -2.401816 0.761075 -0.515930 17 1 0 -2.352651 1.143809 -1.569949 18 1 0 -3.376486 1.129028 -0.088420 19 8 0 2.154846 0.000198 0.218491 20 6 0 1.466765 1.139699 -0.243316 21 8 0 1.949074 2.219730 0.057842 22 6 0 1.467107 -1.139528 -0.243245 23 8 0 1.949739 -2.219407 0.057940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577669 0.8581301 0.6509786 ********************************************************************** 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 -- -1.55277 -1.45885 -1.44115 -1.36647 -1.22987 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.97000 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03571 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55277 -1.45885 -1.44115 -1.36647 -1.22987 1 1 C 1S 0.15966 0.31984 0.01522 0.04306 -0.13551 2 1PX -0.00401 -0.03968 0.00257 -0.00820 0.02623 3 1PY -0.02423 -0.05080 0.00943 -0.00437 0.02792 4 1PZ -0.04880 -0.08106 -0.00689 -0.00718 0.00024 5 2 C 1S 0.16409 0.32434 0.02863 0.04228 -0.06701 6 1PX 0.01293 -0.02509 0.00933 -0.00833 0.04828 7 1PY -0.04562 -0.09020 0.00091 -0.00723 0.02182 8 1PZ 0.00174 0.01982 -0.00137 0.00709 -0.04772 9 3 C 1S 0.16410 0.32433 -0.02870 0.04226 -0.06687 10 1PX 0.01292 -0.02512 -0.00933 -0.00834 0.04829 11 1PY 0.04562 0.09020 0.00089 0.00723 -0.02182 12 1PZ 0.00172 0.01979 0.00137 0.00709 -0.04772 13 4 C 1S 0.15966 0.31983 -0.01528 0.04305 -0.13546 14 1PX -0.00402 -0.03968 -0.00256 -0.00820 0.02623 15 1PY 0.02421 0.05076 0.00943 0.00438 -0.02794 16 1PZ -0.04882 -0.08108 0.00690 -0.00718 0.00023 17 5 H 1S 0.04279 0.07927 0.00770 0.01248 -0.04094 18 6 H 1S 0.04278 0.07927 -0.00771 0.01247 -0.04092 19 7 C 1S 0.27778 0.05452 0.06803 -0.09187 0.49032 20 1PX 0.05580 -0.06934 0.03331 -0.02351 0.04160 21 1PY -0.05362 -0.01291 0.04523 0.05777 -0.11867 22 1PZ 0.05679 0.00641 0.02264 -0.00699 -0.00508 23 8 H 1S 0.07382 0.03186 0.02616 -0.01335 0.15278 24 9 C 1S 0.27778 0.05451 -0.06805 -0.09187 0.49035 25 1PX 0.05579 -0.06935 -0.03331 -0.02350 0.04157 26 1PY 0.05364 0.01291 0.04521 -0.05778 0.11866 27 1PZ 0.05678 0.00641 -0.02264 -0.00698 -0.00510 28 10 H 1S 0.07382 0.03186 -0.02617 -0.01335 0.15280 29 11 H 1S 0.04767 0.08509 -0.01463 0.01425 -0.00932 30 12 H 1S 0.04766 0.08510 0.01461 0.01425 -0.00937 31 13 C 1S 0.13036 0.31738 -0.00888 0.04588 -0.10822 32 1PX 0.03397 0.05780 -0.00424 0.00405 0.00984 33 1PY 0.01794 0.04589 0.00463 0.00617 -0.01944 34 1PZ 0.01921 0.04783 -0.00167 0.00799 -0.02794 35 14 H 1S 0.04218 0.09585 -0.00404 0.01255 -0.01951 36 15 H 1S 0.03754 0.09895 -0.00273 0.01603 -0.04614 37 16 C 1S 0.13036 0.31739 0.00880 0.04589 -0.10830 38 1PX 0.03398 0.05783 0.00422 0.00406 0.00981 39 1PY -0.01792 -0.04585 0.00464 -0.00617 0.01939 40 1PZ 0.01922 0.04784 0.00166 0.00799 -0.02795 41 17 H 1S 0.04217 0.09585 0.00401 0.01255 -0.01955 42 18 H 1S 0.03754 0.09895 0.00271 0.01604 -0.04617 43 19 O 1S 0.47892 -0.30209 0.00002 -0.45840 -0.47563 44 1PX -0.12402 0.04807 -0.00002 0.09048 -0.01487 45 1PY -0.00002 0.00002 0.12204 0.00002 0.00000 46 1PZ -0.08049 0.03868 -0.00001 0.06070 -0.01316 47 20 C 1S 0.36852 -0.16727 0.33430 0.06017 0.08396 48 1PX 0.02041 -0.07763 0.07755 0.04092 -0.17728 49 1PY -0.06970 0.00008 0.17618 0.29545 0.00655 50 1PZ 0.02058 -0.03353 0.04937 0.02626 -0.12624 51 21 O 1S 0.21636 -0.18750 0.54585 0.51075 -0.06532 52 1PX -0.03650 0.01655 -0.07294 -0.06200 -0.02905 53 1PY -0.09322 0.06581 -0.15917 -0.10021 0.01949 54 1PZ -0.02105 0.01400 -0.04517 -0.03822 -0.02206 55 22 C 1S 0.36852 -0.16734 -0.33428 0.06017 0.08396 56 1PX 0.02039 -0.07764 -0.07759 0.04101 -0.17730 57 1PY 0.06971 -0.00007 0.17615 -0.29544 -0.00661 58 1PZ 0.02057 -0.03354 -0.04937 0.02627 -0.12624 59 23 O 1S 0.21635 -0.18761 -0.54582 0.51076 -0.06533 60 1PX -0.03653 0.01658 0.07299 -0.06203 -0.02905 61 1PY 0.09321 -0.06584 -0.15913 0.10019 -0.01951 62 1PZ -0.02105 0.01401 0.04517 -0.03822 -0.02206 6 7 8 9 10 O O O O O Eigenvalues -- -1.19319 -1.18303 -0.97000 -0.89295 -0.87033 1 1 C 1S -0.42178 -0.24251 -0.04286 0.32078 -0.20726 2 1PX -0.02538 0.03664 0.02534 0.01040 -0.07528 3 1PY 0.09724 -0.14496 -0.02597 0.18554 0.21842 4 1PZ -0.00608 0.09306 0.00680 -0.02519 -0.19212 5 2 C 1S -0.02474 -0.48243 -0.07964 0.05913 0.39290 6 1PX -0.12514 0.01797 0.06528 0.18037 0.01947 7 1PY 0.01748 0.00555 0.00328 -0.00657 0.10806 8 1PZ -0.16055 -0.02118 -0.02529 0.24532 -0.02042 9 3 C 1S -0.02460 0.48246 0.07960 -0.05916 0.39290 10 1PX -0.12513 -0.01795 -0.06529 -0.18034 0.01949 11 1PY -0.01759 0.00556 0.00328 -0.00672 -0.10806 12 1PZ -0.16055 0.02124 0.02529 -0.24533 -0.02038 13 4 C 1S -0.42171 0.24269 0.04285 -0.32076 -0.20726 14 1PX -0.02537 -0.03658 -0.02532 -0.01046 -0.07521 15 1PY -0.09729 -0.14497 -0.02597 0.18557 -0.21852 16 1PZ -0.00607 -0.09300 -0.00679 0.02513 -0.19204 17 5 H 1S -0.14689 -0.08757 -0.01448 0.17199 -0.12016 18 6 H 1S -0.14686 0.08763 0.01448 -0.17198 -0.12016 19 7 C 1S 0.00583 -0.10863 0.32486 -0.04767 -0.00366 20 1PX -0.01817 0.02356 0.09826 0.00505 -0.09289 21 1PY -0.00022 -0.06037 0.17002 -0.02701 0.03550 22 1PZ -0.02758 -0.02659 0.04123 0.02333 0.00841 23 8 H 1S 0.02197 -0.06191 0.14651 -0.04843 0.02920 24 9 C 1S 0.00589 0.10849 -0.32487 0.04767 -0.00368 25 1PX -0.01818 -0.02357 -0.09830 -0.00510 -0.09290 26 1PY 0.00018 -0.06040 0.17000 -0.02703 -0.03551 27 1PZ -0.02757 0.02663 -0.04125 -0.02335 0.00844 28 10 H 1S 0.02201 0.06186 -0.14652 0.04846 0.02918 29 11 H 1S -0.00244 0.18220 0.02048 -0.01986 0.22290 30 12 H 1S -0.00249 -0.18219 -0.02050 0.01984 0.22291 31 13 C 1S 0.43058 0.25077 0.09326 0.36452 -0.17862 32 1PX -0.02293 0.07081 0.00284 -0.00797 0.16331 33 1PY 0.08280 -0.12602 -0.04522 -0.17109 -0.16083 34 1PZ -0.03283 0.05424 0.02079 -0.02556 0.09824 35 14 H 1S 0.16480 0.09439 0.03006 0.19094 -0.08801 36 15 H 1S 0.15310 0.09459 0.04621 0.17206 -0.10044 37 16 C 1S 0.43050 -0.25088 -0.09322 -0.36451 -0.17865 38 1PX -0.02292 -0.07076 -0.00284 0.00805 0.16325 39 1PY -0.08286 -0.12605 -0.04526 -0.17109 0.16092 40 1PZ -0.03282 -0.05418 -0.02078 0.02559 0.09818 41 17 H 1S 0.16477 -0.09444 -0.03005 -0.19092 -0.08803 42 18 H 1S 0.15307 -0.09462 -0.04619 -0.17206 -0.10045 43 19 O 1S 0.04831 0.00005 0.00001 0.00003 0.08951 44 1PX 0.00680 0.00000 -0.00003 0.00001 0.04821 45 1PY 0.00000 -0.00359 0.25374 0.00015 0.00002 46 1PZ -0.00551 0.00001 -0.00001 0.00001 0.04020 47 20 C 1S -0.00571 -0.03550 0.37208 -0.01322 -0.06589 48 1PX 0.02303 0.05274 -0.10144 0.00108 0.01362 49 1PY 0.00071 0.02062 -0.11144 0.00034 0.02225 50 1PZ -0.00344 0.01641 -0.07081 0.02322 0.02953 51 21 O 1S 0.01462 0.07547 -0.30069 0.00461 0.02514 52 1PX 0.00502 0.00996 -0.05928 -0.00084 0.00560 53 1PY -0.00225 -0.00675 -0.09767 0.00152 0.01800 54 1PZ -0.00273 0.00047 -0.04012 0.01116 0.01306 55 22 C 1S -0.00569 0.03547 -0.37208 0.01318 -0.06592 56 1PX 0.02300 -0.05270 0.10149 -0.00107 0.01363 57 1PY -0.00069 0.02060 -0.11141 0.00033 -0.02225 58 1PZ -0.00344 -0.01637 0.07080 -0.02320 0.02955 59 23 O 1S 0.01457 -0.07544 0.30069 -0.00460 0.02516 60 1PX 0.00501 -0.00995 0.05932 0.00084 0.00561 61 1PY 0.00225 -0.00675 -0.09765 0.00152 -0.01801 62 1PZ -0.00272 -0.00046 0.04011 -0.01115 0.01307 11 12 13 14 15 O O O O O Eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 1 1 C 1S 0.03177 -0.04138 0.04312 0.02453 -0.22411 2 1PX -0.01393 -0.01506 0.11631 0.13297 -0.04539 3 1PY 0.01775 0.06411 0.06524 0.17259 -0.10876 4 1PZ 0.00491 -0.03591 0.17725 0.19755 -0.12100 5 2 C 1S 0.01595 0.07109 -0.00365 0.02988 0.22685 6 1PX -0.06137 -0.02006 0.05231 0.03925 0.03960 7 1PY -0.01126 0.04166 0.19055 0.27468 0.14606 8 1PZ 0.03391 0.03261 -0.05931 0.00174 -0.11935 9 3 C 1S -0.01595 0.07110 -0.00371 0.02986 -0.22680 10 1PX 0.06138 -0.02007 0.05238 0.03934 -0.03986 11 1PY -0.01126 -0.04167 -0.19052 -0.27465 0.14601 12 1PZ -0.03391 0.03259 -0.05918 0.00186 0.11943 13 4 C 1S -0.03176 -0.04143 0.04320 0.02453 0.22416 14 1PX 0.01393 -0.01505 0.11633 0.13302 0.04519 15 1PY 0.01777 -0.06410 -0.06517 -0.17247 -0.10873 16 1PZ -0.00490 -0.03589 0.17731 0.19762 0.12114 17 5 H 1S 0.01788 -0.01667 0.15646 0.20036 -0.21730 18 6 H 1S -0.01787 -0.01671 0.15652 0.20036 0.21730 19 7 C 1S -0.27163 -0.20034 0.02893 -0.01951 0.05068 20 1PX 0.01414 0.22897 -0.09541 0.07580 -0.08950 21 1PY -0.15790 0.15604 0.19405 -0.04268 0.02620 22 1PZ 0.03574 0.19899 -0.14141 0.07468 -0.03371 23 8 H 1S -0.18429 -0.16389 0.18371 -0.06958 0.07864 24 9 C 1S 0.27164 -0.20032 0.02892 -0.01950 -0.05071 25 1PX -0.01413 0.22902 -0.09538 0.07579 0.08980 26 1PY -0.15790 -0.15596 -0.19410 0.04271 0.02623 27 1PZ -0.03572 0.19900 -0.14137 0.07467 0.03334 28 10 H 1S 0.18430 -0.16388 0.18371 -0.06958 -0.07858 29 11 H 1S 0.01109 0.05067 0.13212 0.19347 -0.21880 30 12 H 1S -0.01109 0.05065 0.13218 0.19349 0.21886 31 13 C 1S -0.07177 0.01730 0.00272 0.01917 0.18661 32 1PX 0.01579 -0.02821 -0.03336 -0.14171 -0.15539 33 1PY 0.03304 -0.02088 -0.08750 -0.12478 -0.06117 34 1PZ -0.01639 0.04814 -0.15785 -0.11499 -0.05908 35 14 H 1S -0.02033 -0.02542 0.12980 0.10583 0.13083 36 15 H 1S -0.04610 0.03561 0.00220 0.09343 0.17444 37 16 C 1S 0.07175 0.01727 0.00269 0.01915 -0.18662 38 1PX -0.01579 -0.02821 -0.03338 -0.14176 0.15531 39 1PY 0.03305 0.02086 0.08744 0.12468 -0.06100 40 1PZ 0.01637 0.04813 -0.15786 -0.11504 0.05928 41 17 H 1S 0.02035 -0.02542 0.12978 0.10585 -0.13096 42 18 H 1S 0.04609 0.03559 0.00217 0.09340 -0.17430 43 19 O 1S 0.00001 -0.29244 0.12319 -0.06602 -0.00004 44 1PX -0.00008 -0.21578 0.22646 -0.21232 0.00015 45 1PY 0.52127 -0.00002 0.00004 -0.00004 0.19365 46 1PZ -0.00001 -0.13505 0.12969 -0.03149 -0.00046 47 20 C 1S 0.16030 0.34142 0.05978 -0.05935 -0.07527 48 1PX 0.26353 -0.08384 0.04790 -0.10293 0.08399 49 1PY -0.15024 -0.01903 0.22548 -0.18185 -0.14244 50 1PZ 0.18143 -0.04129 0.00937 0.02017 0.06453 51 21 O 1S -0.14898 -0.22450 -0.19978 0.16903 0.09415 52 1PX 0.07332 -0.10756 -0.13737 0.07249 0.15261 53 1PY -0.17972 -0.16083 -0.21432 0.22450 0.07872 54 1PZ 0.05377 -0.06147 -0.09680 0.11341 0.10464 55 22 C 1S -0.16032 0.34141 0.05978 -0.05936 0.07527 56 1PX -0.26350 -0.08387 0.04796 -0.10298 -0.08356 57 1PY -0.15033 0.01900 -0.22547 0.18184 -0.14233 58 1PZ -0.18140 -0.04129 0.00939 0.02017 -0.06516 59 23 O 1S 0.14899 -0.22449 -0.19978 0.16905 -0.09406 60 1PX -0.07327 -0.10762 -0.13744 0.07259 -0.15225 61 1PY -0.17975 0.16079 0.21427 -0.22449 0.07858 62 1PZ -0.05375 -0.06147 -0.09680 0.11343 -0.10507 16 17 18 19 20 O O O O O Eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 1 1 C 1S -0.02580 -0.12997 0.00723 -0.00112 0.00491 2 1PX 0.10116 -0.04354 0.08330 -0.02039 0.02622 3 1PY -0.04312 -0.06063 -0.15388 0.06916 0.28484 4 1PZ -0.06577 -0.07364 0.03912 0.07252 -0.23522 5 2 C 1S -0.02742 0.13369 0.02522 0.01020 -0.00772 6 1PX 0.10988 -0.02373 0.00601 -0.06975 0.29254 7 1PY -0.06551 0.09275 -0.02138 0.04458 -0.03093 8 1PZ -0.08241 -0.03294 -0.20570 0.03359 0.24917 9 3 C 1S -0.02793 -0.13368 0.02532 0.01020 -0.00771 10 1PX 0.10981 0.02364 0.00604 -0.06975 0.29249 11 1PY 0.06586 0.09279 0.02127 -0.04458 0.03119 12 1PZ -0.08217 0.03288 -0.20572 0.03361 0.24920 13 4 C 1S -0.02530 0.12998 0.00714 -0.00112 0.00490 14 1PX 0.10125 0.04351 0.08321 -0.02037 0.02630 15 1PY 0.04288 -0.06054 0.15396 -0.06913 -0.28491 16 1PZ -0.06552 0.07367 0.03899 0.07254 -0.23514 17 5 H 1S -0.02419 -0.13437 -0.00542 0.05721 -0.01292 18 6 H 1S -0.02370 0.13435 -0.00552 0.05720 -0.01295 19 7 C 1S -0.00046 -0.16588 -0.06816 0.03374 -0.00685 20 1PX -0.13823 0.04586 -0.06235 -0.11589 -0.03606 21 1PY -0.01393 -0.07290 0.01688 -0.31044 -0.06644 22 1PZ 0.18077 0.08890 0.01397 -0.10236 0.02836 23 8 H 1S -0.04694 -0.17032 0.00010 -0.03400 -0.03588 24 9 C 1S -0.00048 0.16584 -0.06822 0.03374 -0.00684 25 1PX -0.13808 -0.04580 -0.06242 -0.11593 -0.03606 26 1PY 0.01396 -0.07293 -0.01687 0.31040 0.06643 27 1PZ 0.18078 -0.08895 0.01397 -0.10240 0.02833 28 10 H 1S -0.04699 0.17033 0.00010 -0.03402 -0.03586 29 11 H 1S -0.04000 -0.12937 0.01144 0.02083 -0.01885 30 12 H 1S -0.03949 0.12936 0.01138 0.02084 -0.01883 31 13 C 1S 0.00625 0.07664 -0.00235 -0.00760 0.00588 32 1PX 0.09013 -0.06247 0.32416 -0.07362 -0.11958 33 1PY 0.06810 -0.01952 -0.05147 -0.05789 0.26689 34 1PZ -0.11879 -0.06557 -0.24594 0.10775 -0.26551 35 14 H 1S 0.06448 0.08974 0.19161 -0.06571 0.12061 36 15 H 1S -0.09774 0.06070 -0.26346 0.09012 -0.05996 37 16 C 1S 0.00586 -0.07665 -0.00229 -0.00761 0.00589 38 1PX 0.09049 0.06258 0.32406 -0.07364 -0.11949 39 1PY -0.06821 -0.01943 0.05158 0.05789 -0.26700 40 1PZ -0.11862 0.06554 -0.24600 0.10773 -0.26547 41 17 H 1S 0.06417 -0.08971 0.19164 -0.06570 0.12065 42 18 H 1S -0.09810 -0.06076 -0.26340 0.09012 -0.05996 43 19 O 1S 0.01141 -0.00004 -0.14776 -0.17901 -0.01872 44 1PX -0.24373 0.00008 -0.13030 -0.18914 0.08460 45 1PY 0.00008 -0.27523 0.00001 -0.00004 0.00002 46 1PZ 0.44104 -0.00019 -0.32106 -0.04310 -0.13299 47 20 C 1S 0.00729 0.09147 0.03717 0.02478 -0.00814 48 1PX -0.19292 -0.05248 0.14522 0.24658 0.08620 49 1PY 0.03767 0.28047 -0.11570 -0.01828 0.00323 50 1PZ 0.32734 -0.01807 -0.04151 0.21123 -0.03115 51 21 O 1S -0.02909 -0.19549 0.01746 -0.08858 -0.01310 52 1PX -0.17697 -0.26361 0.17255 0.16792 0.07554 53 1PY -0.03982 -0.22821 -0.04512 -0.34383 -0.05677 54 1PZ 0.23547 -0.15277 -0.01507 0.16387 -0.03692 55 22 C 1S 0.00737 -0.09145 0.03717 0.02479 -0.00813 56 1PX -0.19299 0.05255 0.14524 0.24660 0.08624 57 1PY -0.03784 0.28056 0.11560 0.01839 -0.00321 58 1PZ 0.32725 0.01785 -0.04149 0.21115 -0.03122 59 23 O 1S -0.02917 0.19552 0.01737 -0.08856 -0.01311 60 1PX -0.17713 0.26385 0.17246 0.16788 0.07556 61 1PY 0.03984 -0.22814 0.04533 0.34385 0.05680 62 1PZ 0.23535 0.15262 -0.01513 0.16380 -0.03701 21 22 23 24 25 O O O O O Eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 1 1 C 1S -0.03586 0.00172 -0.01294 -0.01946 -0.03151 2 1PX -0.03812 -0.09959 0.07554 0.11544 0.09351 3 1PY -0.02359 -0.01061 0.01583 0.02996 0.28832 4 1PZ -0.06840 -0.09668 0.08502 0.20957 0.20873 5 2 C 1S 0.02953 0.04896 0.02092 -0.04599 0.00781 6 1PX -0.03820 -0.09501 -0.03318 0.06137 -0.06082 7 1PY -0.04498 -0.14365 0.02361 0.40697 -0.06489 8 1PZ 0.03711 0.07935 -0.08607 -0.05286 -0.04515 9 3 C 1S -0.02952 -0.04899 0.02088 0.04598 0.00783 10 1PX 0.03817 0.09516 -0.03308 -0.06147 -0.06088 11 1PY -0.04501 -0.14361 -0.02367 0.40692 0.06508 12 1PZ -0.03709 -0.07909 -0.08611 0.05273 -0.04515 13 4 C 1S 0.03585 -0.00169 -0.01296 0.01949 -0.03148 14 1PX 0.03815 0.09944 0.07561 -0.11551 0.09353 15 1PY -0.02358 -0.01059 -0.01576 0.03007 -0.28819 16 1PZ 0.06845 0.09655 0.08504 -0.20975 0.20874 17 5 H 1S -0.07725 -0.09631 0.07178 0.15953 0.25158 18 6 H 1S 0.07729 0.09622 0.07180 -0.15972 0.25151 19 7 C 1S -0.05294 -0.01083 0.01819 -0.05306 -0.00371 20 1PX 0.21427 0.10009 0.06431 0.09747 -0.00852 21 1PY -0.06417 -0.01687 -0.39103 -0.02972 0.07188 22 1PZ 0.24416 -0.01034 0.24179 0.04206 -0.03409 23 8 H 1S -0.26122 -0.04814 -0.31414 -0.08650 0.04272 24 9 C 1S 0.05296 0.01081 0.01820 0.05306 -0.00366 25 1PX -0.21426 -0.10018 0.06423 -0.09750 -0.00860 26 1PY -0.06400 -0.01734 0.39110 -0.02983 -0.07191 27 1PZ -0.24394 0.01006 0.24186 -0.04210 -0.03412 28 10 H 1S 0.26102 0.04853 -0.31421 0.08659 0.04281 29 11 H 1S 0.02547 0.10358 0.02528 -0.30282 -0.04955 30 12 H 1S -0.02547 -0.10363 0.02527 0.30286 -0.04937 31 13 C 1S -0.01505 0.00085 0.01925 0.02238 0.05679 32 1PX 0.02400 -0.02680 0.09645 0.12129 0.22028 33 1PY 0.00436 -0.00915 -0.03064 0.02386 0.35208 34 1PZ -0.08367 -0.12812 -0.01829 0.13776 0.18291 35 14 H 1S 0.06732 0.10007 0.01824 -0.09158 -0.20231 36 15 H 1S -0.04892 -0.01600 -0.05361 -0.03794 -0.16317 37 16 C 1S 0.01504 -0.00088 0.01921 -0.02243 0.05679 38 1PX -0.02403 0.02664 0.09649 -0.12154 0.22035 39 1PY 0.00449 -0.00915 0.03067 0.02395 -0.35192 40 1PZ 0.08372 0.12808 -0.01826 -0.13778 0.18295 41 17 H 1S -0.06732 -0.10004 0.01820 0.09163 -0.20231 42 18 H 1S 0.04899 0.01609 -0.05366 0.03811 -0.16309 43 19 O 1S 0.00005 -0.00009 0.11541 -0.00002 -0.00956 44 1PX 0.00014 -0.00026 0.38980 -0.00005 -0.04874 45 1PY 0.06972 0.01403 0.00005 0.03413 0.00001 46 1PZ 0.00002 -0.00004 0.05598 0.00000 -0.02068 47 20 C 1S 0.11722 0.03302 -0.03653 0.03667 0.00836 48 1PX -0.28923 0.14614 -0.00723 0.01628 -0.01153 49 1PY -0.19037 -0.04845 0.13657 -0.05878 -0.01908 50 1PZ -0.01450 -0.33942 -0.08108 -0.15720 -0.00539 51 21 O 1S 0.11208 0.02546 -0.03765 0.02910 0.00809 52 1PX -0.13624 0.25231 -0.09161 0.07738 -0.00500 53 1PY 0.31801 0.06793 -0.02526 0.10624 0.02830 54 1PZ 0.12567 -0.41576 -0.14648 -0.18537 0.00266 55 22 C 1S -0.11725 -0.03297 -0.03650 -0.03667 0.00833 56 1PX 0.28927 -0.14605 -0.00757 -0.01624 -0.01153 57 1PY -0.19039 -0.04829 -0.13655 -0.05875 0.01902 58 1PZ 0.01444 0.33956 -0.08058 0.15723 -0.00527 59 23 O 1S -0.11211 -0.02542 -0.03763 -0.02909 0.00807 60 1PX 0.13607 -0.25213 -0.09209 -0.07736 -0.00503 61 1PY 0.31806 0.06791 0.02516 0.10625 -0.02820 62 1PZ -0.12579 0.41599 -0.14578 0.18542 0.00279 26 27 28 29 30 O O O O O Eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 1 1 C 1S -0.03500 -0.03650 -0.02754 -0.00140 -0.01289 2 1PX 0.31244 -0.06509 -0.09149 -0.00014 0.23238 3 1PY -0.20032 0.00079 -0.00338 -0.14224 0.20692 4 1PZ -0.07608 0.00213 -0.29904 -0.00010 -0.08466 5 2 C 1S 0.00810 -0.02631 -0.00528 0.01795 -0.00939 6 1PX 0.20752 -0.07231 0.28910 0.04006 0.03847 7 1PY 0.08502 0.14378 0.02048 0.14441 -0.25280 8 1PZ -0.19454 0.15777 0.24542 -0.01701 -0.06447 9 3 C 1S 0.00808 0.02630 0.00529 0.01795 -0.00939 10 1PX 0.20756 0.07231 -0.28910 0.04026 0.03834 11 1PY -0.08510 0.14380 0.02017 -0.14442 0.25279 12 1PZ -0.19452 -0.15784 -0.24545 -0.01687 -0.06459 13 4 C 1S -0.03501 0.03649 0.02755 -0.00142 -0.01289 14 1PX 0.31241 0.06516 0.09137 -0.00020 0.23245 15 1PY 0.20038 0.00074 -0.00313 0.14224 -0.20688 16 1PZ -0.07607 -0.00215 0.29909 -0.00029 -0.08452 17 5 H 1S -0.03923 -0.04830 -0.26075 -0.06892 0.12683 18 6 H 1S -0.03917 0.04834 0.26069 -0.06903 0.12688 19 7 C 1S 0.01910 0.05093 -0.00573 -0.00600 0.00935 20 1PX -0.17693 0.00376 -0.00842 0.06179 -0.10093 21 1PY 0.09865 0.03898 -0.00349 -0.04066 0.08760 22 1PZ 0.18716 -0.09902 0.02264 -0.03611 0.11915 23 8 H 1S 0.00345 0.09380 -0.01026 -0.02501 0.01167 24 9 C 1S 0.01912 -0.05094 0.00573 -0.00600 0.00935 25 1PX -0.17689 -0.00382 0.00845 0.06177 -0.10090 26 1PY -0.09865 0.03899 -0.00346 0.04067 -0.08759 27 1PZ 0.18721 0.09913 -0.02267 -0.03610 0.11917 28 10 H 1S 0.00344 -0.09383 0.01023 -0.02502 0.01167 29 11 H 1S 0.12242 -0.08940 -0.02976 0.15057 -0.23990 30 12 H 1S 0.12240 0.08933 0.02987 0.15055 -0.23989 31 13 C 1S 0.00276 0.01924 -0.00627 0.00625 -0.00491 32 1PX -0.14107 0.33210 0.22336 -0.01483 -0.00916 33 1PY 0.15117 -0.00023 -0.01898 0.18937 -0.30762 34 1PZ 0.15795 -0.29365 0.27332 -0.00674 0.06323 35 14 H 1S -0.18660 0.27165 -0.23113 -0.05470 0.03995 36 15 H 1S 0.12252 -0.34875 -0.08187 -0.04432 0.12400 37 16 C 1S 0.00278 -0.01924 0.00627 0.00625 -0.00492 38 1PX -0.14094 -0.33211 -0.22335 -0.01472 -0.00923 39 1PY -0.15120 -0.00016 -0.01930 -0.18937 0.30764 40 1PZ 0.15798 0.29369 -0.27334 -0.00649 0.06299 41 17 H 1S -0.18656 -0.27160 0.23114 -0.05487 0.04009 42 18 H 1S 0.12249 0.34883 0.08178 -0.04427 0.12389 43 19 O 1S -0.00974 0.00000 0.00000 0.00264 0.00048 44 1PX 0.16588 0.00004 -0.00008 -0.32335 -0.10955 45 1PY 0.00002 -0.02746 -0.01383 -0.00002 -0.00002 46 1PZ -0.24973 -0.00004 0.00012 0.55119 0.19745 47 20 C 1S -0.00884 -0.02201 -0.00670 -0.00424 0.00164 48 1PX 0.02952 0.01042 0.01211 0.05979 0.03043 49 1PY -0.01344 0.01833 0.00480 0.00329 -0.00688 50 1PZ -0.00329 0.04135 -0.00304 -0.08643 -0.05996 51 21 O 1S 0.00344 -0.00744 -0.00132 -0.00111 0.00402 52 1PX 0.08689 0.01830 0.03969 0.23957 0.19013 53 1PY -0.03149 -0.06219 -0.02199 -0.02102 -0.01116 54 1PZ 0.04313 0.10119 -0.00872 -0.32799 -0.19563 55 22 C 1S -0.00884 0.02201 0.00670 -0.00425 0.00165 56 1PX 0.02951 -0.01043 -0.01209 0.05980 0.03041 57 1PY 0.01345 0.01832 0.00480 -0.00328 0.00689 58 1PZ -0.00329 -0.04136 0.00301 -0.08644 -0.05995 59 23 O 1S 0.00344 0.00744 0.00132 -0.00112 0.00402 60 1PX 0.08686 -0.01830 -0.03960 0.23963 0.19004 61 1PY 0.03151 -0.06221 -0.02199 0.02112 0.01118 62 1PZ 0.04313 -0.10121 0.00860 -0.32800 -0.19564 31 32 33 34 35 O O O O V Eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 -0.03571 1 1 C 1S 0.00195 -0.00345 -0.00341 -0.01023 0.00113 2 1PX -0.05639 0.03239 0.39991 0.27763 -0.27210 3 1PY 0.00497 -0.00478 -0.02763 -0.03932 0.01118 4 1PZ 0.02635 0.01730 -0.22263 -0.07276 0.15373 5 2 C 1S -0.00121 0.00445 0.03192 0.03570 -0.03316 6 1PX -0.03458 0.01224 0.01255 0.36812 -0.12964 7 1PY 0.00034 -0.00328 -0.01789 -0.13620 0.04961 8 1PZ 0.01399 -0.04527 -0.03127 -0.29093 0.08154 9 3 C 1S -0.00121 -0.00445 0.03191 -0.03575 0.03310 10 1PX -0.03456 -0.01226 0.01237 -0.36810 0.12920 11 1PY -0.00032 -0.00331 0.01782 -0.13621 0.04946 12 1PZ 0.01398 0.04529 -0.03118 0.29097 -0.08122 13 4 C 1S 0.00195 0.00345 -0.00341 0.01023 -0.00113 14 1PX -0.05638 -0.03242 0.39983 -0.27775 0.27236 15 1PY -0.00498 -0.00477 0.02765 -0.03940 0.01125 16 1PZ 0.02634 -0.01729 -0.22257 0.07283 -0.15384 17 5 H 1S -0.00089 0.02252 -0.00200 0.05711 -0.01613 18 6 H 1S -0.00089 -0.02254 -0.00199 -0.05711 0.01608 19 7 C 1S 0.05822 0.05143 -0.06791 0.01438 0.09775 20 1PX 0.23252 0.14265 0.34123 -0.19176 -0.31204 21 1PY 0.16668 0.00300 -0.11063 0.00151 0.07237 22 1PZ 0.10271 0.16947 -0.35485 0.19779 0.33908 23 8 H 1S -0.02096 -0.14050 -0.00789 -0.07739 -0.03985 24 9 C 1S 0.05822 -0.05143 -0.06791 -0.01435 -0.09774 25 1PX 0.23255 -0.14268 0.34121 0.19159 0.31182 26 1PY -0.16662 0.00295 0.11061 0.00146 0.07233 27 1PZ 0.10274 -0.16946 -0.35499 -0.19763 -0.33902 28 10 H 1S -0.02097 0.14051 -0.00783 0.07738 0.03991 29 11 H 1S -0.00732 0.00106 0.01003 0.04241 0.01434 30 12 H 1S -0.00730 -0.00102 0.01000 -0.04240 -0.01431 31 13 C 1S 0.01003 -0.00889 0.03027 -0.02162 0.02814 32 1PX 0.03545 -0.02296 0.05916 0.09430 0.03511 33 1PY 0.00598 0.00518 -0.02740 -0.01777 -0.00499 34 1PZ -0.02211 0.00321 0.03466 -0.09926 0.02366 35 14 H 1S 0.02162 -0.00156 -0.00726 0.13003 -0.02618 36 15 H 1S -0.03630 0.01386 -0.01391 -0.17207 0.01529 37 16 C 1S 0.01002 0.00889 0.03027 0.02160 -0.02810 38 1PX 0.03545 0.02295 0.05906 -0.09430 -0.03508 39 1PY -0.00597 0.00514 0.02742 -0.01774 -0.00503 40 1PZ -0.02210 -0.00321 0.03469 0.09927 -0.02362 41 17 H 1S 0.02161 0.00154 -0.00732 -0.13000 0.02624 42 18 H 1S -0.03630 -0.01387 -0.01380 0.17210 -0.01542 43 19 O 1S 0.03639 0.00000 -0.00109 0.00000 0.00000 44 1PX 0.40303 0.00004 0.01530 0.00000 0.00002 45 1PY 0.00006 -0.34883 0.00000 0.04236 0.03785 46 1PZ 0.24761 0.00002 0.06616 -0.00001 -0.00002 47 20 C 1S 0.01781 0.05820 -0.00824 -0.03559 -0.03316 48 1PX -0.08971 -0.08359 0.01195 0.02488 -0.13167 49 1PY -0.00438 -0.00021 0.00390 0.01430 0.01751 50 1PZ -0.04913 -0.06072 -0.00566 0.04261 0.24593 51 21 O 1S 0.01660 0.00244 -0.00076 -0.00223 0.00030 52 1PX 0.38929 0.44632 -0.08846 0.02656 0.12499 53 1PY -0.16031 -0.28486 0.00456 0.01363 -0.00852 54 1PZ 0.30646 0.26136 0.10424 -0.13089 -0.21670 55 22 C 1S 0.01780 -0.05820 -0.00824 0.03560 0.03321 56 1PX -0.08971 0.08360 0.01195 -0.02491 0.13157 57 1PY 0.00435 -0.00018 -0.00390 0.01430 0.01754 58 1PZ -0.04913 0.06071 -0.00566 -0.04261 -0.24592 59 23 O 1S 0.01660 -0.00244 -0.00075 0.00223 -0.00030 60 1PX 0.38927 -0.44625 -0.08849 -0.02647 -0.12491 61 1PY 0.16042 -0.28500 -0.00458 0.01363 -0.00855 62 1PZ 0.30639 -0.26135 0.10432 0.13085 0.21667 36 37 38 39 40 V V V V V Eigenvalues -- -0.02014 0.02872 0.05602 0.06850 0.06914 1 1 C 1S -0.00901 0.02286 0.00114 0.04688 -0.00051 2 1PX -0.25110 -0.35216 -0.05171 -0.33393 -0.01782 3 1PY 0.03404 0.00077 0.00898 -0.01381 0.00265 4 1PZ 0.13518 0.19164 0.01826 0.15840 0.00100 5 2 C 1S 0.08543 0.03089 -0.00084 0.03010 -0.00235 6 1PX 0.42616 0.12212 0.07095 0.23101 0.02069 7 1PY -0.15864 -0.05580 -0.01549 -0.11062 -0.00691 8 1PZ -0.33602 -0.12562 -0.05192 -0.21727 -0.01589 9 3 C 1S 0.08549 -0.03091 -0.00084 -0.03013 -0.00232 10 1PX 0.42621 -0.12212 0.07091 -0.23102 0.02096 11 1PY 0.15866 -0.05579 0.01547 -0.11060 0.00704 12 1PZ -0.33611 0.12567 -0.05187 0.21734 -0.01614 13 4 C 1S -0.00901 -0.02287 0.00112 -0.04688 -0.00046 14 1PX -0.25079 0.35220 -0.05159 0.33395 -0.01820 15 1PY -0.03405 0.00082 -0.00899 -0.01378 -0.00264 16 1PZ 0.13502 -0.19162 0.01821 -0.15839 0.00118 17 5 H 1S 0.04489 0.00455 -0.00359 -0.00659 0.00196 18 6 H 1S 0.04489 -0.00455 -0.00358 0.00658 0.00195 19 7 C 1S -0.02580 0.06902 -0.02630 -0.13389 -0.16086 20 1PX 0.14398 -0.09917 0.12643 0.18427 -0.22033 21 1PY -0.01990 0.03486 -0.02955 -0.08040 -0.11439 22 1PZ -0.12859 0.11950 -0.09083 -0.24266 -0.14232 23 8 H 1S -0.07336 -0.10225 0.04801 0.08525 0.03154 24 9 C 1S -0.02589 -0.06901 -0.02627 0.13371 -0.16103 25 1PX 0.14425 0.09912 0.12647 -0.18449 -0.22018 26 1PY 0.01997 0.03486 0.02949 -0.08026 0.11441 27 1PZ -0.12895 -0.11949 -0.09083 0.24264 -0.14259 28 10 H 1S -0.07331 0.10223 0.04797 -0.08514 0.03165 29 11 H 1S -0.02288 -0.00251 -0.00068 -0.04846 0.00827 30 12 H 1S -0.02287 0.00251 -0.00066 0.04848 0.00821 31 13 C 1S -0.02801 0.02409 0.00612 -0.00622 -0.01002 32 1PX -0.02258 0.03716 0.01892 -0.01231 0.00860 33 1PY -0.01574 -0.04725 -0.00832 -0.08041 0.00215 34 1PZ -0.03323 0.04864 0.00339 0.04643 -0.00748 35 14 H 1S -0.05951 0.01271 -0.01089 0.04331 -0.01161 36 15 H 1S 0.12570 -0.05688 0.02051 -0.09207 0.02701 37 16 C 1S -0.02803 -0.02409 0.00611 0.00620 -0.01002 38 1PX -0.02263 -0.03713 0.01890 0.01235 0.00859 39 1PY 0.01568 -0.04727 0.00830 -0.08042 -0.00205 40 1PZ -0.03324 -0.04860 0.00336 -0.04640 -0.00744 41 17 H 1S -0.05948 -0.01269 -0.01090 -0.04329 -0.01156 42 18 H 1S 0.12571 0.05687 0.02054 0.09209 0.02690 43 19 O 1S 0.00237 0.00000 -0.00871 -0.00011 -0.17393 44 1PX -0.05824 -0.00002 0.17614 0.00024 0.39079 45 1PY 0.00001 0.03611 -0.00001 -0.06555 0.00011 46 1PZ 0.05366 0.00000 -0.23455 0.00019 0.26301 47 20 C 1S -0.02235 -0.03875 -0.00605 0.08127 0.40356 48 1PX 0.07194 0.24622 -0.27664 -0.17879 0.02958 49 1PY 0.00398 0.01012 -0.00437 -0.02876 -0.20628 50 1PZ -0.07199 -0.33080 0.46835 0.18959 0.01558 51 21 O 1S 0.00075 0.00114 0.00031 -0.00244 -0.03517 52 1PX -0.05793 -0.16719 0.18110 0.10129 0.03475 53 1PY -0.00466 -0.00640 0.00068 0.01532 0.23096 54 1PZ 0.06874 0.23057 -0.29670 -0.11508 0.02282 55 22 C 1S -0.02233 0.03875 -0.00613 -0.08082 0.40367 56 1PX 0.07209 -0.24620 -0.27658 0.17893 0.02929 57 1PY -0.00395 0.01005 0.00427 -0.02844 0.20631 58 1PZ -0.07225 0.33076 0.46838 -0.18964 0.01580 59 23 O 1S 0.00075 -0.00114 0.00031 0.00240 -0.03518 60 1PX -0.05805 0.16717 0.18107 -0.10131 0.03496 61 1PY 0.00463 -0.00635 -0.00062 0.01503 -0.23097 62 1PZ 0.06895 -0.23054 -0.29671 0.11515 0.02269 41 42 43 44 45 V V V V V Eigenvalues -- 0.09390 0.10660 0.11414 0.11629 0.11754 1 1 C 1S 0.00797 -0.01831 0.08615 0.00868 -0.04596 2 1PX -0.02363 -0.00561 0.02954 -0.04737 0.00942 3 1PY 0.00049 -0.01019 0.06773 0.17696 -0.03051 4 1PZ 0.00959 0.00722 0.08916 0.00594 0.08986 5 2 C 1S -0.00266 0.02085 -0.21931 0.08258 -0.00340 6 1PX 0.02854 -0.00089 0.23341 0.07694 0.14458 7 1PY -0.00679 -0.02276 0.11638 0.23624 -0.06372 8 1PZ -0.01884 -0.01605 0.19724 -0.09407 0.04201 9 3 C 1S 0.00265 0.02084 -0.21925 -0.08260 -0.00366 10 1PX -0.02851 -0.00084 0.23347 -0.07725 0.14439 11 1PY -0.00679 0.02276 -0.11630 0.23604 0.06434 12 1PZ 0.01884 -0.01610 0.19723 0.09397 0.04224 13 4 C 1S -0.00797 -0.01829 0.08616 -0.00854 -0.04594 14 1PX 0.02363 -0.00567 0.02951 0.04732 0.00952 15 1PY 0.00050 0.01019 -0.06774 0.17689 0.03098 16 1PZ -0.00958 0.00724 0.08920 -0.00612 0.08984 17 5 H 1S -0.00304 0.02115 -0.21327 -0.08851 -0.01808 18 6 H 1S 0.00303 0.02114 -0.21330 0.08842 -0.01790 19 7 C 1S 0.30392 0.03627 -0.00521 -0.02978 -0.02361 20 1PX 0.35635 0.24671 0.01716 0.01890 -0.03747 21 1PY 0.10834 0.02815 -0.00634 0.02295 -0.02174 22 1PZ 0.00085 0.24849 0.05274 -0.02965 -0.05431 23 8 H 1S -0.23146 0.24598 0.04824 0.00333 -0.03910 24 9 C 1S -0.30393 0.03626 -0.00519 0.02983 -0.02352 25 1PX -0.35631 0.24688 0.01721 -0.01878 -0.03750 26 1PY 0.10829 -0.02803 0.00636 0.02290 0.02178 27 1PZ -0.00079 0.24842 0.05273 0.02982 -0.05419 28 10 H 1S 0.23154 0.24601 0.04823 -0.00319 -0.03910 29 11 H 1S -0.01045 0.00049 0.06394 0.34279 0.05249 30 12 H 1S 0.01046 0.00050 0.06411 -0.34296 0.05162 31 13 C 1S -0.02136 -0.01284 0.06758 0.14664 -0.03398 32 1PX -0.00822 -0.06812 0.41744 -0.00260 -0.14584 33 1PY 0.01119 0.01247 -0.06823 0.47108 0.01232 34 1PZ 0.01012 0.06061 0.15753 0.06971 0.41817 35 14 H 1S 0.01544 0.07101 0.05138 0.11002 0.42633 36 15 H 1S 0.00876 -0.07196 0.23578 0.00460 -0.25183 37 16 C 1S 0.02135 -0.01284 0.06769 -0.14656 -0.03439 38 1PX 0.00823 -0.06813 0.41745 0.00296 -0.14588 39 1PY 0.01119 -0.01249 0.06821 0.47110 -0.01106 40 1PZ -0.01008 0.06062 0.15753 -0.07083 0.41806 41 17 H 1S -0.01541 0.07102 0.05146 -0.11106 0.42610 42 18 H 1S -0.00875 -0.07198 0.23576 -0.00381 -0.25193 43 19 O 1S 0.00000 -0.14274 -0.00731 -0.00003 0.02257 44 1PX -0.00002 0.17772 0.00099 0.00004 -0.02511 45 1PY 0.24050 0.00002 0.00000 -0.00152 -0.00002 46 1PZ -0.00002 0.14263 0.01598 0.00003 -0.01964 47 20 C 1S -0.33787 -0.08062 -0.01512 0.00983 0.02484 48 1PX 0.09153 0.37999 0.04122 -0.01169 -0.06832 49 1PY 0.10632 -0.18526 -0.01032 0.00130 0.03225 50 1PZ 0.17238 0.20001 -0.00477 0.00578 -0.03704 51 21 O 1S 0.01778 0.00164 0.00086 -0.00073 -0.00203 52 1PX -0.04992 -0.15093 -0.01775 0.00509 0.02928 53 1PY -0.09079 0.06599 0.00038 0.00513 -0.00477 54 1PZ -0.09339 -0.07205 0.00496 -0.00072 0.01534 55 22 C 1S 0.33784 -0.08065 -0.01514 -0.00991 0.02479 56 1PX -0.09160 0.37993 0.04122 0.01188 -0.06826 57 1PY 0.10629 0.18537 0.01033 0.00139 -0.03228 58 1PZ -0.17229 0.20003 -0.00476 -0.00568 -0.03706 59 23 O 1S -0.01778 0.00164 0.00086 0.00074 -0.00203 60 1PX 0.04996 -0.15091 -0.01776 -0.00517 0.02925 61 1PY -0.09076 -0.06603 -0.00038 0.00512 0.00480 62 1PZ 0.09333 -0.07207 0.00495 0.00068 0.01534 46 47 48 49 50 V V V V V Eigenvalues -- 0.12818 0.13413 0.13822 0.14165 0.14322 1 1 C 1S -0.29760 -0.01705 -0.06458 -0.23278 -0.16976 2 1PX -0.00383 -0.14584 -0.00118 0.01047 0.05103 3 1PY -0.06578 0.01275 0.05939 0.29242 -0.13731 4 1PZ 0.01491 -0.28643 0.02677 0.08124 0.09267 5 2 C 1S 0.31780 -0.32367 0.01155 0.02573 0.17224 6 1PX -0.07290 -0.04998 0.06695 0.16356 -0.06702 7 1PY -0.05257 -0.15828 0.03700 0.19407 -0.16091 8 1PZ 0.02257 -0.08667 0.03507 0.15386 0.09526 9 3 C 1S -0.31761 -0.32384 -0.01151 -0.02577 0.17226 10 1PX 0.07296 -0.04993 -0.06698 -0.16365 -0.06703 11 1PY -0.05267 0.15819 0.03699 0.19405 0.16083 12 1PZ -0.02248 -0.08668 -0.03508 -0.15394 0.09522 13 4 C 1S 0.29760 -0.01696 0.06455 0.23267 -0.16984 14 1PX 0.00394 -0.14579 0.00118 -0.01060 0.05096 15 1PY -0.06577 -0.01298 0.05941 0.29247 0.13722 16 1PZ -0.01473 -0.28641 -0.02677 -0.08145 0.09265 17 5 H 1S 0.29776 0.28586 0.00646 -0.01221 0.11903 18 6 H 1S -0.29791 0.28570 -0.00645 0.01242 0.11901 19 7 C 1S 0.00509 -0.02789 -0.33783 0.09644 -0.13702 20 1PX 0.04595 -0.00359 0.12598 -0.06053 0.03527 21 1PY -0.02535 -0.02346 0.49801 -0.11210 -0.12853 22 1PZ -0.02693 0.03242 0.13164 -0.06561 0.06994 23 8 H 1S 0.00280 0.05057 0.13004 -0.07328 0.21706 24 9 C 1S -0.00505 -0.02784 0.33779 -0.09648 -0.13702 25 1PX -0.04594 -0.00365 -0.12607 0.06056 0.03529 26 1PY -0.02539 0.02348 0.49800 -0.11204 0.12855 27 1PZ 0.02692 0.03240 -0.13172 0.06565 0.06993 28 10 H 1S -0.00286 0.05051 -0.12997 0.07334 0.21708 29 11 H 1S 0.20603 0.40138 0.05757 0.19118 0.02427 30 12 H 1S -0.20628 0.40126 -0.05756 -0.19105 0.02438 31 13 C 1S 0.25544 0.01203 -0.07311 -0.24852 -0.27409 32 1PX 0.15444 0.05704 -0.04911 -0.22186 0.08777 33 1PY -0.10589 -0.03810 -0.09548 -0.26579 0.18517 34 1PZ 0.01154 0.04342 -0.05622 -0.04745 -0.05744 35 14 H 1S -0.22644 0.01122 -0.01761 0.06135 0.17749 36 15 H 1S -0.10089 0.01622 0.00361 -0.05041 0.31390 37 16 C 1S -0.25544 0.01176 0.07310 0.24842 -0.27416 38 1PX -0.15436 0.05683 0.04913 0.22201 0.08776 39 1PY -0.10599 0.03826 -0.09545 -0.26573 -0.18508 40 1PZ -0.01157 0.04343 0.05623 0.04753 -0.05738 41 17 H 1S 0.22637 0.01142 0.01762 -0.06123 0.17755 42 18 H 1S 0.10094 0.01622 -0.00362 0.05049 0.31385 43 19 O 1S -0.00001 0.01161 0.00000 0.00001 0.03603 44 1PX 0.00001 -0.01742 -0.00002 0.00000 -0.03843 45 1PY -0.00319 0.00000 0.16684 -0.04020 -0.00002 46 1PZ 0.00000 -0.00915 -0.00001 0.00000 -0.02453 47 20 C 1S -0.00698 -0.00576 -0.04754 0.02338 -0.00199 48 1PX -0.00753 -0.01680 -0.01461 -0.00427 -0.09057 49 1PY -0.00570 0.01717 0.14973 -0.03355 0.04260 50 1PZ 0.01997 -0.02281 -0.02753 0.00416 -0.06699 51 21 O 1S 0.00226 -0.00066 -0.02490 0.00458 0.00440 52 1PX -0.00113 0.00932 0.05762 -0.00885 0.02407 53 1PY -0.00592 -0.00791 0.05394 -0.00727 -0.03323 54 1PZ -0.01238 0.00726 0.04465 -0.00898 0.01921 55 22 C 1S 0.00698 -0.00575 0.04755 -0.02338 -0.00201 56 1PX 0.00756 -0.01680 0.01452 0.00424 -0.09056 57 1PY -0.00568 -0.01718 0.14972 -0.03356 -0.04264 58 1PZ -0.01994 -0.02281 0.02754 -0.00419 -0.06697 59 23 O 1S -0.00226 -0.00066 0.02490 -0.00458 0.00440 60 1PX 0.00113 0.00932 -0.05762 0.00887 0.02406 61 1PY -0.00592 0.00791 0.05392 -0.00726 0.03325 62 1PZ 0.01237 0.00726 -0.04466 0.00899 0.01920 51 52 53 54 55 V V V V V Eigenvalues -- 0.14626 0.15075 0.15206 0.15540 0.15826 1 1 C 1S 0.09557 -0.13816 0.05870 0.06668 0.01865 2 1PX -0.03138 -0.06031 0.05194 0.02407 0.14245 3 1PY 0.07883 -0.02603 -0.02429 -0.00459 0.06257 4 1PZ -0.02596 -0.07640 -0.08866 0.05214 0.27088 5 2 C 1S -0.03271 0.05738 0.02949 -0.03399 0.00099 6 1PX 0.05639 -0.00237 -0.19693 0.03785 -0.02782 7 1PY 0.10352 -0.05907 0.00136 0.00516 -0.39157 8 1PZ -0.10290 0.01803 -0.04621 -0.00671 0.10514 9 3 C 1S -0.03279 -0.05739 -0.02953 0.03397 0.00100 10 1PX 0.05656 0.00236 0.19692 -0.03785 -0.02791 11 1PY -0.10355 -0.05906 0.00136 0.00513 0.39159 12 1PZ -0.10283 -0.01797 0.04621 0.00667 0.10491 13 4 C 1S 0.09564 0.13812 -0.05874 -0.06664 0.01873 14 1PX -0.03136 0.06031 -0.05200 -0.02407 0.14245 15 1PY -0.07883 -0.02595 -0.02421 -0.00465 -0.06240 16 1PZ -0.02585 0.07638 0.08853 -0.05214 0.27098 17 5 H 1S -0.08073 0.19570 0.00384 -0.09411 -0.27060 18 6 H 1S -0.08084 -0.19564 -0.00366 0.09407 -0.27069 19 7 C 1S -0.25278 0.00304 -0.00181 0.03927 -0.01268 20 1PX 0.03410 -0.10024 -0.07762 -0.19950 0.00631 21 1PY -0.25071 0.11025 0.12299 0.20309 -0.00892 22 1PZ 0.13506 -0.15857 -0.08578 -0.31309 0.00201 23 8 H 1S 0.41549 -0.16741 -0.13040 -0.37850 0.02291 24 9 C 1S -0.25280 -0.00293 0.00191 -0.03932 -0.01270 25 1PX 0.03414 0.10022 0.07758 0.19949 0.00635 26 1PY 0.25074 0.11020 0.12292 0.20324 0.00893 27 1PZ 0.13504 0.15847 0.08569 0.31304 0.00204 28 10 H 1S 0.41554 0.16721 0.13021 0.37858 0.02297 29 11 H 1S -0.08299 -0.01114 0.00346 -0.01660 0.32414 30 12 H 1S -0.08303 0.01117 -0.00350 0.01659 0.32417 31 13 C 1S 0.12143 -0.23786 0.09414 0.10669 0.05257 32 1PX -0.07448 0.27782 -0.18699 -0.03008 -0.10725 33 1PY -0.07677 0.04569 -0.11868 0.02564 -0.06974 34 1PZ 0.01597 0.16473 0.40789 -0.22143 -0.11723 35 14 H 1S -0.10754 0.27689 0.21668 -0.23784 -0.13136 36 15 H 1S -0.15531 0.31579 -0.34752 -0.01672 -0.08694 37 16 C 1S 0.12151 0.23782 -0.09425 -0.10663 0.05254 38 1PX -0.07459 -0.27780 0.18709 0.03006 -0.10716 39 1PY 0.07667 0.04550 -0.11878 0.02574 0.06966 40 1PZ 0.01564 -0.16476 -0.40777 0.22139 -0.11743 41 17 H 1S -0.10779 -0.27691 -0.21650 0.23775 -0.13149 42 18 H 1S -0.15529 -0.31569 0.34764 0.01666 -0.08676 43 19 O 1S 0.06394 -0.00001 -0.00001 0.00001 0.00198 44 1PX -0.07040 0.00001 0.00001 -0.00001 -0.00126 45 1PY -0.00002 0.01404 0.03391 0.04453 0.00000 46 1PZ -0.03098 0.00000 0.00000 0.00000 -0.00140 47 20 C 1S 0.00902 0.05912 0.02867 0.10227 0.00119 48 1PX -0.15668 -0.04623 -0.03258 -0.08729 -0.00681 49 1PY 0.07619 0.03649 0.04106 0.07999 0.00281 50 1PZ -0.14376 -0.00583 -0.01015 -0.01544 -0.00086 51 21 O 1S 0.00695 -0.01364 -0.01024 -0.02546 -0.00034 52 1PX 0.04036 0.04004 0.02961 0.07403 0.00387 53 1PY -0.05455 0.03908 0.02688 0.07141 -0.00133 54 1PZ 0.04780 0.01330 0.01315 0.02844 0.00067 55 22 C 1S 0.00898 -0.05912 -0.02867 -0.10226 0.00118 56 1PX -0.15666 0.04627 0.03263 0.08723 -0.00680 57 1PY -0.07625 0.03653 0.04109 0.08000 -0.00281 58 1PZ -0.14372 0.00588 0.01019 0.01540 -0.00086 59 23 O 1S 0.00696 0.01363 0.01024 0.02546 -0.00033 60 1PX 0.04034 -0.04006 -0.02963 -0.07404 0.00386 61 1PY 0.05457 0.03905 0.02685 0.07140 0.00133 62 1PZ 0.04778 -0.01332 -0.01316 -0.02843 0.00067 56 57 58 59 60 V V V V V Eigenvalues -- 0.16197 0.17502 0.18343 0.19151 0.19771 1 1 C 1S -0.21419 -0.27406 -0.13020 0.15662 0.00955 2 1PX -0.09213 -0.01922 -0.10913 -0.19581 -0.00804 3 1PY -0.09844 -0.25681 0.47654 -0.24811 -0.01244 4 1PZ -0.04852 0.05064 -0.28143 -0.35540 -0.00915 5 2 C 1S -0.13116 0.07562 -0.18158 -0.11218 0.00151 6 1PX 0.18100 0.21852 -0.12795 0.02043 0.00034 7 1PY -0.12762 -0.01945 -0.07982 0.31618 0.01812 8 1PZ 0.25444 0.32598 -0.23234 -0.12001 -0.00833 9 3 C 1S 0.13115 0.07557 0.18163 0.11218 -0.00151 10 1PX -0.18091 0.21849 0.12800 -0.02055 -0.00034 11 1PY -0.12789 0.01967 -0.07970 0.31623 0.01814 12 1PZ -0.25440 0.32597 0.23249 0.11988 0.00832 13 4 C 1S 0.21417 -0.27414 0.13012 -0.15662 -0.00955 14 1PX 0.09212 -0.01937 0.10898 0.19587 0.00804 15 1PY -0.09836 0.25669 0.47677 -0.24791 -0.01243 16 1PZ 0.04849 0.05047 0.28127 0.35552 0.00916 17 5 H 1S 0.26479 0.26518 0.09674 0.24166 0.00532 18 6 H 1S -0.26470 0.26524 -0.09667 -0.24166 -0.00532 19 7 C 1S 0.00099 -0.00948 -0.00052 0.00997 0.02565 20 1PX -0.02436 -0.00076 -0.00200 -0.01024 -0.03099 21 1PY 0.00967 -0.01051 0.00231 0.00215 -0.26424 22 1PZ 0.00567 0.00099 0.01843 0.00449 0.01087 23 8 H 1S -0.00854 0.02395 0.00136 -0.01037 0.07846 24 9 C 1S -0.00100 -0.00948 0.00053 -0.00997 -0.02565 25 1PX 0.02436 -0.00078 0.00199 0.01024 0.03105 26 1PY 0.00969 0.01051 0.00230 0.00215 -0.26424 27 1PZ -0.00567 0.00100 -0.01843 -0.00449 -0.01082 28 10 H 1S 0.00857 0.02395 -0.00136 0.01037 -0.07846 29 11 H 1S -0.18714 -0.03239 -0.16068 0.15237 0.01489 30 12 H 1S 0.18706 -0.03241 0.16063 -0.15237 -0.01489 31 13 C 1S 0.03374 0.21456 0.09262 -0.07530 -0.00424 32 1PX -0.28319 0.03742 0.04939 -0.08338 0.00329 33 1PY 0.31112 -0.16771 -0.00470 -0.10351 -0.00568 34 1PZ -0.03562 -0.02163 -0.04284 -0.11585 -0.00180 35 14 H 1S 0.04301 -0.17416 -0.07959 -0.04738 0.00299 36 15 H 1S -0.12260 -0.13135 -0.01493 -0.00054 0.00338 37 16 C 1S -0.03372 0.21457 -0.09258 0.07531 0.00423 38 1PX 0.28306 0.03733 -0.04936 0.08343 -0.00329 39 1PY 0.31127 0.16771 -0.00468 -0.10344 -0.00568 40 1PZ 0.03555 -0.02173 0.04283 0.11588 0.00180 41 17 H 1S -0.04298 -0.17418 0.07955 0.04738 -0.00298 42 18 H 1S 0.12258 -0.13134 0.01492 0.00052 -0.00338 43 19 O 1S 0.00000 0.00136 0.00000 0.00000 0.00000 44 1PX 0.00000 -0.00230 0.00000 0.00000 -0.00008 45 1PY 0.00893 0.00000 0.00805 -0.02208 0.50133 46 1PZ 0.00000 -0.00172 0.00000 0.00000 -0.00001 47 20 C 1S 0.00422 0.00390 -0.00467 0.00127 -0.05422 48 1PX -0.00135 -0.00173 0.00105 0.01120 -0.23409 49 1PY 0.01310 0.00729 0.00774 -0.02036 0.41582 50 1PZ -0.00572 -0.00352 -0.00100 0.00358 -0.16452 51 21 O 1S -0.00384 -0.00219 -0.00140 0.00292 -0.04629 52 1PX 0.00833 0.00437 0.00328 -0.00887 0.14836 53 1PY 0.00810 0.00506 0.00159 -0.00492 0.06229 54 1PZ 0.00413 0.00275 0.00030 -0.00435 0.09872 55 22 C 1S -0.00421 0.00390 0.00467 -0.00127 0.05423 56 1PX 0.00133 -0.00172 -0.00104 -0.01119 0.23399 57 1PY 0.01310 -0.00730 0.00774 -0.02036 0.41589 58 1PZ 0.00571 -0.00352 0.00100 -0.00358 0.16450 59 23 O 1S 0.00384 -0.00219 0.00140 -0.00292 0.04628 60 1PX -0.00832 0.00437 -0.00328 0.00888 -0.14837 61 1PY 0.00810 -0.00506 0.00159 -0.00491 0.06222 62 1PZ -0.00413 0.00275 -0.00030 0.00435 -0.09871 61 62 V V Eigenvalues -- 0.22912 0.23248 1 1 C 1S 0.00361 0.00198 2 1PX 0.00136 -0.00347 3 1PY 0.00177 -0.00161 4 1PZ 0.00011 0.00224 5 2 C 1S 0.00141 0.00131 6 1PX -0.00782 -0.00632 7 1PY 0.00164 0.00472 8 1PZ -0.00330 0.00014 9 3 C 1S 0.00141 -0.00130 10 1PX -0.00783 0.00632 11 1PY -0.00165 0.00472 12 1PZ -0.00330 -0.00014 13 4 C 1S 0.00362 -0.00198 14 1PX 0.00137 0.00347 15 1PY -0.00177 -0.00161 16 1PZ 0.00010 -0.00224 17 5 H 1S -0.00533 -0.00341 18 6 H 1S -0.00532 0.00340 19 7 C 1S 0.04545 0.09726 20 1PX 0.07411 0.08976 21 1PY -0.01573 -0.04548 22 1PZ 0.05508 0.06545 23 8 H 1S 0.01711 0.00898 24 9 C 1S 0.04546 -0.09725 25 1PX 0.07412 -0.08975 26 1PY 0.01577 -0.04551 27 1PZ 0.05509 -0.06543 28 10 H 1S 0.01712 -0.00898 29 11 H 1S -0.00568 0.00499 30 12 H 1S -0.00568 -0.00499 31 13 C 1S -0.00266 -0.00004 32 1PX 0.00038 -0.00061 33 1PY 0.00290 -0.00271 34 1PZ -0.00278 0.00272 35 14 H 1S 0.00086 0.00021 36 15 H 1S 0.00237 -0.00105 37 16 C 1S -0.00266 0.00004 38 1PX 0.00038 0.00061 39 1PY -0.00290 -0.00271 40 1PZ -0.00278 -0.00272 41 17 H 1S 0.00086 -0.00021 42 18 H 1S 0.00237 0.00104 43 19 O 1S 0.04030 0.00000 44 1PX -0.14881 0.00003 45 1PY -0.00002 -0.23551 46 1PZ -0.09601 0.00000 47 20 C 1S 0.15023 0.20799 48 1PX 0.18188 0.32260 49 1PY 0.45006 0.27002 50 1PZ 0.11108 0.20655 51 21 O 1S -0.14446 -0.13585 52 1PX 0.17418 0.11442 53 1PY 0.37191 0.38584 54 1PZ 0.10983 0.07002 55 22 C 1S 0.15025 -0.20798 56 1PX 0.18204 -0.32266 57 1PY -0.45005 0.26987 58 1PZ 0.11110 -0.20654 59 23 O 1S -0.14448 0.13584 60 1PX 0.17431 -0.11451 61 1PY -0.37191 0.38576 62 1PZ 0.10985 -0.07002 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.22425 2 1PX 0.01295 1.01844 3 1PY 0.04035 0.00536 0.94649 4 1PZ 0.06556 0.00480 0.03707 0.96117 5 2 C 1S 0.28050 -0.12420 0.21697 -0.41437 1.24654 6 1PX 0.13413 0.42402 0.06351 -0.39449 0.00609 7 1PY -0.22483 0.00730 -0.03362 0.35811 0.05443 8 1PZ 0.40217 -0.49182 0.34321 -0.24277 -0.02614 9 3 C 1S -0.01070 0.01326 0.03011 -0.00742 -0.03502 10 1PX -0.00169 0.01123 0.00955 -0.01688 -0.02151 11 1PY -0.01393 0.00698 0.01938 -0.02824 -0.02967 12 1PZ -0.02772 -0.00028 0.05330 0.01810 0.02532 13 4 C 1S 0.28093 -0.02569 -0.47758 0.01416 -0.01070 14 1PX -0.02582 0.53168 0.01391 -0.21882 0.01327 15 1PY 0.47758 -0.01363 -0.64579 0.01111 -0.03011 16 1PZ 0.01396 -0.21879 -0.01083 0.23116 -0.00740 17 5 H 1S 0.56116 0.36526 0.39995 0.57782 -0.04841 18 6 H 1S -0.04553 0.01245 0.06683 -0.00538 0.04240 19 7 C 1S -0.00348 -0.00227 -0.00176 0.00268 0.03441 20 1PX 0.00676 -0.02382 0.00486 -0.00297 -0.10370 21 1PY -0.00318 -0.01313 0.00177 0.01101 0.02637 22 1PZ -0.00731 0.04941 -0.01092 -0.01463 0.10201 23 8 H 1S 0.00654 -0.05506 0.00782 0.02679 -0.00258 24 9 C 1S -0.00593 -0.05214 0.00694 0.03149 -0.00722 25 1PX 0.01097 0.17456 -0.01999 -0.10338 0.02204 26 1PY 0.00104 0.03357 -0.00464 -0.01826 0.00032 27 1PZ -0.00896 -0.18605 0.01667 0.10776 -0.02401 28 10 H 1S 0.00112 0.02099 -0.00343 -0.01026 0.01224 29 11 H 1S 0.04802 -0.00737 -0.07436 0.00248 0.01449 30 12 H 1S -0.04539 0.00689 -0.02888 0.06577 0.55088 31 13 C 1S -0.02062 0.01636 0.00825 0.00586 -0.00456 32 1PX -0.01560 0.02575 0.01799 -0.00833 0.00284 33 1PY -0.01003 -0.03392 -0.00689 0.03686 -0.02258 34 1PZ -0.00906 0.03203 0.00642 -0.01384 -0.00068 35 14 H 1S 0.00256 -0.00646 0.00009 0.00332 0.02722 36 15 H 1S 0.00579 -0.00423 -0.00349 -0.00228 0.01704 37 16 C 1S -0.01144 0.01380 -0.00978 0.02488 0.22909 38 1PX -0.01996 -0.01930 -0.01555 0.05819 0.36741 39 1PY -0.00985 0.01841 -0.00271 0.01888 0.16897 40 1PZ -0.02220 0.00593 -0.02238 0.02756 0.25586 41 17 H 1S 0.04251 -0.05864 0.03470 -0.03024 -0.03041 42 18 H 1S 0.00201 0.08195 -0.00516 -0.05193 -0.02598 43 19 O 1S -0.00121 -0.00448 0.00020 0.00143 0.00064 44 1PX 0.00264 0.00057 0.00117 0.00467 0.00304 45 1PY -0.00031 0.01190 -0.00152 -0.00816 0.00483 46 1PZ -0.00050 0.01169 -0.00328 -0.00925 -0.00639 47 20 C 1S 0.00014 -0.00615 0.00251 0.00615 -0.00686 48 1PX -0.00264 -0.00200 -0.00289 -0.00533 -0.00273 49 1PY -0.00065 0.00040 0.00180 -0.00077 0.00387 50 1PZ 0.00799 0.04321 0.00036 -0.01602 0.01375 51 21 O 1S -0.00080 -0.00158 -0.00078 -0.00050 -0.00146 52 1PX 0.00342 0.00755 0.00184 0.00450 0.01888 53 1PY 0.00219 0.00359 0.00160 0.00079 -0.00013 54 1PZ -0.00599 -0.03058 0.00043 0.00833 -0.02177 55 22 C 1S 0.00057 0.00757 -0.00065 -0.00365 0.00513 56 1PX 0.00084 0.01730 -0.00219 -0.00895 0.00061 57 1PY 0.00141 0.00897 -0.00131 -0.00437 0.00221 58 1PZ -0.00068 -0.02930 0.00288 0.01538 -0.01054 59 23 O 1S 0.00021 0.00028 -0.00026 -0.00021 -0.00003 60 1PX -0.00227 -0.02547 0.00373 0.01444 -0.00224 61 1PY 0.00007 -0.00458 -0.00083 0.00179 -0.00053 62 1PZ 0.00233 0.04278 -0.00480 -0.02437 0.00900 6 7 8 9 10 6 1PX 0.92120 7 1PY 0.01772 0.99817 8 1PZ 0.02098 -0.00974 0.91752 9 3 C 1S -0.02154 0.02968 0.02533 1.24654 10 1PX -0.20614 0.06135 0.11756 0.00612 0.92124 11 1PY -0.06138 0.03405 0.05060 -0.05443 -0.01773 12 1PZ 0.11757 -0.05062 -0.12266 -0.02613 0.02097 13 4 C 1S -0.00170 0.01391 -0.02773 0.28050 0.13401 14 1PX 0.01125 -0.00698 -0.00027 -0.12408 0.42410 15 1PY -0.00957 0.01936 -0.05329 -0.21717 -0.06349 16 1PZ -0.01689 0.02823 0.01811 -0.41430 -0.39429 17 5 H 1S -0.02377 0.03851 -0.05524 0.04240 0.00284 18 6 H 1S 0.00286 -0.02583 0.07594 -0.04841 -0.02374 19 7 C 1S 0.12186 -0.05575 -0.09644 -0.00722 -0.01524 20 1PX -0.28742 0.12306 0.23950 0.02205 0.03537 21 1PY 0.08190 -0.01742 -0.06387 -0.00032 0.01378 22 1PZ 0.28555 -0.10903 -0.21285 -0.02402 -0.04965 23 8 H 1S -0.00266 0.00425 -0.00280 0.01225 0.04644 24 9 C 1S -0.01525 0.01088 0.01316 0.03443 0.12187 25 1PX 0.03537 -0.00939 -0.02634 -0.10372 -0.28733 26 1PY -0.01379 0.00874 0.01098 -0.02638 -0.08189 27 1PZ -0.04966 0.01438 0.03407 0.10207 0.28561 28 10 H 1S 0.04643 -0.01972 -0.03429 -0.00258 -0.00266 29 11 H 1S 0.01644 -0.01351 -0.01823 0.55087 0.10206 30 12 H 1S 0.10181 0.79203 -0.06987 0.01449 0.01642 31 13 C 1S 0.01526 0.00988 0.00767 0.22909 -0.29219 32 1PX 0.02370 -0.01923 -0.00995 0.36745 -0.28991 33 1PY 0.04240 0.01899 0.01985 -0.16872 0.24167 34 1PZ 0.00265 -0.00950 0.00217 0.25596 -0.33945 35 14 H 1S -0.01631 -0.02229 -0.03133 -0.03041 0.03949 36 15 H 1S -0.06778 -0.00087 0.00413 -0.02598 -0.00173 37 16 C 1S -0.29213 -0.18912 -0.23644 -0.00456 0.01526 38 1PX -0.28974 -0.27329 -0.37308 0.00283 0.02370 39 1PY -0.24191 -0.01106 -0.14284 0.02258 -0.04239 40 1PZ -0.33928 -0.17382 -0.11642 -0.00069 0.00264 41 17 H 1S 0.03949 0.02174 0.01485 0.02723 -0.01633 42 18 H 1S -0.00176 0.03212 0.05255 0.01703 -0.06778 43 19 O 1S 0.00202 -0.00035 -0.00122 0.00064 0.00201 44 1PX 0.01514 -0.00682 -0.01031 0.00304 0.01515 45 1PY 0.01460 -0.00463 -0.01044 -0.00483 -0.01458 46 1PZ -0.02649 0.00847 0.01757 -0.00639 -0.02649 47 20 C 1S -0.01569 0.00437 0.01138 0.00512 0.01910 48 1PX -0.02978 0.00904 0.01502 0.00062 -0.00047 49 1PY 0.01445 -0.00086 -0.00679 -0.00221 -0.00677 50 1PZ 0.06874 -0.02042 -0.03934 -0.01054 -0.03701 51 21 O 1S -0.00139 -0.00169 0.00075 -0.00003 0.00015 52 1PX 0.05173 -0.01333 -0.03718 -0.00225 -0.00675 53 1PY -0.00109 0.00149 0.00093 0.00053 0.00114 54 1PZ -0.08191 0.02989 0.05632 0.00900 0.02999 55 22 C 1S 0.01911 -0.00910 -0.01539 -0.00687 -0.01569 56 1PX -0.00049 0.00226 0.00140 -0.00273 -0.02977 57 1PY 0.00677 -0.00229 -0.00513 -0.00387 -0.01445 58 1PZ -0.03702 0.01468 0.02837 0.01376 0.06874 59 23 O 1S 0.00015 0.00022 -0.00011 -0.00146 -0.00139 60 1PX -0.00674 0.00064 0.00406 0.01888 0.05171 61 1PY -0.00114 0.00128 0.00115 0.00014 0.00110 62 1PZ 0.03000 -0.01118 -0.02259 -0.02178 -0.08190 11 12 13 14 15 11 1PY 0.99817 12 1PZ 0.00971 0.91751 13 4 C 1S 0.22504 0.40209 1.22425 14 1PX -0.00734 -0.49166 0.01295 1.01844 15 1PY -0.03393 -0.34345 -0.04033 -0.00534 0.94646 16 1PZ -0.35833 -0.24255 0.06558 0.00483 -0.03706 17 5 H 1S 0.02586 0.07594 -0.04553 0.01247 -0.06682 18 6 H 1S -0.03854 -0.05523 0.56116 0.36537 -0.39961 19 7 C 1S -0.01088 0.01316 -0.00592 -0.05215 -0.00694 20 1PX 0.00939 -0.02635 0.01096 0.17461 0.02002 21 1PY 0.00874 -0.01098 -0.00104 -0.03359 -0.00465 22 1PZ -0.01438 0.03408 -0.00895 -0.18605 -0.01669 23 8 H 1S 0.01973 -0.03431 0.00112 0.02099 0.00344 24 9 C 1S 0.05575 -0.09648 -0.00348 -0.00227 0.00176 25 1PX -0.12303 0.23950 0.00676 -0.02381 -0.00487 26 1PY -0.01741 0.06388 0.00318 0.01314 0.00177 27 1PZ 0.10906 -0.21294 -0.00732 0.04939 0.01093 28 10 H 1S -0.00425 -0.00279 0.00655 -0.05506 -0.00783 29 11 H 1S -0.79204 -0.06949 -0.04539 0.00687 0.02890 30 12 H 1S 0.01350 -0.01823 0.04802 -0.00739 0.07436 31 13 C 1S 0.18891 -0.23653 -0.01144 0.01379 0.00979 32 1PX 0.27301 -0.37324 -0.01997 -0.01930 0.01557 33 1PY -0.01073 0.14267 0.00983 -0.01842 -0.00271 34 1PZ 0.17368 -0.11661 -0.02221 0.00592 0.02239 35 14 H 1S -0.02172 0.01487 0.04251 -0.05863 -0.03473 36 15 H 1S -0.03210 0.05256 0.00202 0.08194 0.00516 37 16 C 1S -0.00988 0.00767 -0.02062 0.01637 -0.00824 38 1PX 0.01923 -0.00995 -0.01561 0.02574 -0.01799 39 1PY 0.01897 -0.01986 0.01002 0.03393 -0.00691 40 1PZ 0.00949 0.00218 -0.00906 0.03201 -0.00642 41 17 H 1S 0.02227 -0.03135 0.00256 -0.00647 -0.00009 42 18 H 1S 0.00084 0.00414 0.00579 -0.00423 0.00349 43 19 O 1S 0.00035 -0.00122 -0.00121 -0.00448 -0.00021 44 1PX 0.00682 -0.01031 0.00264 0.00056 -0.00117 45 1PY -0.00463 0.01044 0.00031 -0.01191 -0.00152 46 1PZ -0.00847 0.01757 -0.00050 0.01170 0.00328 47 20 C 1S 0.00909 -0.01538 0.00057 0.00757 0.00066 48 1PX -0.00224 0.00138 0.00084 0.01730 0.00219 49 1PY -0.00229 0.00513 -0.00141 -0.00897 -0.00131 50 1PZ -0.01467 0.02837 -0.00067 -0.02928 -0.00288 51 21 O 1S -0.00022 -0.00011 0.00021 0.00028 0.00026 52 1PX -0.00064 0.00407 -0.00227 -0.02548 -0.00373 53 1PY 0.00128 -0.00115 -0.00007 0.00458 -0.00083 54 1PZ 0.01117 -0.02258 0.00232 0.04277 0.00480 55 22 C 1S -0.00437 0.01138 0.00014 -0.00618 -0.00251 56 1PX -0.00904 0.01502 -0.00264 -0.00196 0.00289 57 1PY -0.00086 0.00679 0.00065 -0.00040 0.00180 58 1PZ 0.02042 -0.03934 0.00799 0.04320 -0.00035 59 23 O 1S 0.00169 0.00075 -0.00080 -0.00157 0.00078 60 1PX 0.01331 -0.03717 0.00341 0.00754 -0.00184 61 1PY 0.00149 -0.00094 -0.00219 -0.00359 0.00159 62 1PZ -0.02989 0.05633 -0.00598 -0.03058 -0.00044 16 17 18 19 20 16 1PZ 0.96119 17 5 H 1S -0.00536 0.84728 18 6 H 1S 0.57799 -0.02435 0.84728 19 7 C 1S 0.03150 0.00694 0.00207 1.24874 20 1PX -0.10340 -0.02208 -0.00155 -0.05091 0.97697 21 1PY 0.01826 0.00308 -0.00023 0.05477 -0.04262 22 1PZ 0.10774 0.01876 -0.00015 -0.02922 -0.04736 23 8 H 1S -0.01026 0.00054 0.00355 0.57386 -0.30498 24 9 C 1S 0.00268 0.00207 0.00694 0.29154 -0.06139 25 1PX -0.00298 -0.00155 -0.02207 -0.06147 0.39972 26 1PY -0.01102 0.00023 -0.00307 0.46443 0.00549 27 1PZ -0.01461 -0.00015 0.01877 0.04316 -0.25927 28 10 H 1S 0.02678 0.00355 0.00053 -0.05071 0.00658 29 11 H 1S 0.06576 -0.02561 -0.02402 0.00783 0.01101 30 12 H 1S 0.00245 -0.02401 -0.02561 -0.00841 0.01978 31 13 C 1S 0.02488 0.00565 0.04126 -0.00940 0.02366 32 1PX 0.05819 0.00546 0.06356 -0.00766 0.02530 33 1PY -0.01885 0.00324 -0.02571 -0.00240 0.00388 34 1PZ 0.02757 0.00214 0.04201 -0.00542 0.01449 35 14 H 1S -0.03023 0.01132 -0.02192 0.00538 -0.01100 36 15 H 1S -0.05193 0.00025 -0.00643 0.00228 -0.00674 37 16 C 1S 0.00586 0.04126 0.00565 -0.01407 0.00588 38 1PX -0.00830 0.06356 0.00546 -0.00736 0.00376 39 1PY -0.03686 0.02575 -0.00324 -0.00833 0.01046 40 1PZ -0.01383 0.04200 0.00214 0.01451 -0.00129 41 17 H 1S 0.00333 -0.02192 0.01132 -0.01293 0.02321 42 18 H 1S -0.00228 -0.00642 0.00025 0.02881 -0.05706 43 19 O 1S 0.00143 0.00004 0.00004 -0.00573 -0.01552 44 1PX 0.00467 0.00364 0.00364 0.08434 0.08421 45 1PY 0.00817 0.00006 -0.00006 -0.03861 -0.06376 46 1PZ -0.00926 -0.00226 -0.00225 0.04977 0.10531 47 20 C 1S -0.00365 0.00496 0.00229 0.28235 0.41933 48 1PX -0.00895 -0.00857 -0.00040 -0.31876 -0.29148 49 1PY 0.00437 0.00070 -0.00108 -0.09029 -0.14196 50 1PZ 0.01538 0.01447 -0.00188 -0.19914 -0.35009 51 21 O 1S -0.00021 0.00031 0.00007 0.00765 0.00603 52 1PX 0.01444 0.00701 -0.00036 0.10314 0.09170 53 1PY -0.00179 0.00157 0.00021 0.01436 0.03466 54 1PZ -0.02437 -0.00899 0.00177 0.06880 0.09897 55 22 C 1S 0.00616 0.00229 0.00496 -0.03148 -0.00904 56 1PX -0.00535 -0.00041 -0.00856 0.01197 0.00786 57 1PY 0.00077 0.00108 -0.00070 -0.00802 0.00110 58 1PZ -0.01601 -0.00188 0.01446 0.01344 -0.03829 59 23 O 1S -0.00050 0.00007 0.00031 0.00495 0.00166 60 1PX 0.00451 -0.00036 0.00701 -0.01968 -0.02509 61 1PY -0.00079 -0.00021 -0.00157 0.01784 -0.00708 62 1PZ 0.00834 0.00177 -0.00899 -0.02640 0.06286 21 22 23 24 25 21 1PY 0.95410 22 1PZ -0.01744 1.02710 23 8 H 1S 0.45616 -0.54614 0.82673 24 9 C 1S -0.46443 0.04325 -0.05071 1.24874 25 1PX -0.00535 -0.25919 0.00660 -0.05089 0.97691 26 1PY -0.66175 -0.07789 -0.06419 -0.05479 0.04262 27 1PZ 0.07808 0.41371 -0.01517 -0.02921 -0.04734 28 10 H 1S 0.06418 -0.01518 -0.01379 0.57386 -0.30496 29 11 H 1S -0.01443 -0.01146 -0.00515 -0.00841 0.01978 30 12 H 1S -0.00082 -0.01379 0.00229 0.00783 0.01100 31 13 C 1S -0.00242 -0.02319 0.00098 -0.01408 0.00588 32 1PX -0.00475 -0.02882 -0.00034 -0.00736 0.00376 33 1PY -0.00192 -0.00865 -0.00181 0.00834 -0.01046 34 1PZ 0.00174 -0.01520 0.00372 0.01452 -0.00128 35 14 H 1S 0.00065 0.01084 -0.00495 -0.01294 0.02320 36 15 H 1S -0.00057 0.00248 0.01048 0.02882 -0.05705 37 16 C 1S -0.01076 0.00518 -0.00633 -0.00939 0.02365 38 1PX -0.01184 -0.01410 -0.00494 -0.00766 0.02529 39 1PY -0.00384 0.00154 0.00201 0.00239 -0.00386 40 1PZ 0.01131 -0.00413 -0.00997 -0.00542 0.01448 41 17 H 1S -0.00916 -0.03237 0.02911 0.00538 -0.01099 42 18 H 1S 0.01619 0.04690 0.00767 0.00228 -0.00673 43 19 O 1S 0.01189 -0.00389 0.01339 -0.00573 -0.01552 44 1PX 0.03569 0.07914 -0.05743 0.08434 0.08421 45 1PY -0.03203 -0.05806 0.05615 0.03864 0.06380 46 1PZ 0.01446 -0.00556 -0.01873 0.04976 0.10531 47 20 C 1S 0.17922 0.28337 -0.05202 -0.03148 -0.00904 48 1PX -0.20130 -0.35435 0.06147 0.01197 0.00785 49 1PY 0.03431 -0.08750 0.03616 0.00802 -0.00109 50 1PZ -0.11983 -0.01790 0.00276 0.01345 -0.03828 51 21 O 1S -0.00746 0.00496 -0.00207 0.00495 0.00166 52 1PX 0.06188 0.10802 -0.03023 -0.01967 -0.02509 53 1PY 0.01585 0.01971 -0.00479 -0.01785 0.00709 54 1PZ 0.03867 0.01452 0.02665 -0.02640 0.06285 55 22 C 1S 0.03101 -0.01506 0.05894 0.28235 0.41940 56 1PX -0.05392 -0.02128 -0.05272 -0.31880 -0.29164 57 1PY -0.02314 -0.00917 0.01762 0.09019 0.14185 58 1PZ -0.02322 0.02892 -0.02300 -0.19912 -0.35009 59 23 O 1S -0.00891 0.00019 -0.00053 0.00765 0.00603 60 1PX 0.05491 0.03966 0.02802 0.10315 0.09174 61 1PY -0.03277 -0.00088 -0.00365 -0.01432 -0.03463 62 1PZ 0.01730 -0.05635 0.01456 0.06880 0.09898 26 27 28 29 30 26 1PY 0.95413 27 1PZ 0.01744 1.02709 28 10 H 1S -0.45633 -0.54602 0.82673 29 11 H 1S 0.00082 -0.01380 0.00229 0.86128 30 12 H 1S 0.01442 -0.01146 -0.00515 0.01033 0.86127 31 13 C 1S 0.01078 0.00518 -0.00634 -0.04360 0.03872 32 1PX 0.01184 -0.01410 -0.00493 -0.06148 0.00194 33 1PY -0.00384 -0.00155 -0.00201 0.02489 0.07508 34 1PZ -0.01131 -0.00414 -0.00998 -0.04228 0.00233 35 14 H 1S 0.00916 -0.03238 0.02914 -0.01211 -0.01837 36 15 H 1S -0.01619 0.04691 0.00767 0.00161 -0.01125 37 16 C 1S 0.00242 -0.02319 0.00098 0.03873 -0.04360 38 1PX 0.00475 -0.02882 -0.00034 0.00197 -0.06148 39 1PY -0.00192 0.00863 0.00181 -0.07508 -0.02493 40 1PZ -0.00174 -0.01520 0.00372 0.00235 -0.04227 41 17 H 1S -0.00065 0.01084 -0.00495 -0.01837 -0.01213 42 18 H 1S 0.00057 0.00248 0.01048 -0.01124 0.00162 43 19 O 1S -0.01189 -0.00389 0.01339 0.00050 0.00050 44 1PX -0.03565 0.07912 -0.05741 -0.00342 -0.00342 45 1PY -0.03202 0.05809 -0.05617 -0.00208 0.00208 46 1PZ -0.01444 -0.00557 -0.01873 0.00076 0.00076 47 20 C 1S -0.03101 -0.01506 0.05895 -0.00291 0.00122 48 1PX 0.05391 -0.02129 -0.05272 0.00269 0.00159 49 1PY -0.02313 0.00917 -0.01764 0.00000 0.00457 50 1PZ 0.02324 0.02892 -0.02301 0.00205 -0.00078 51 21 O 1S 0.00891 0.00018 -0.00053 0.00032 0.00092 52 1PX -0.05489 0.03968 0.02802 -0.00329 -0.00831 53 1PY -0.03279 0.00089 0.00366 -0.00164 0.00302 54 1PZ -0.01732 -0.05634 0.01457 0.00099 0.00377 55 22 C 1S -0.17908 0.28335 -0.05202 0.00122 -0.00291 56 1PX 0.20118 -0.35437 0.06148 0.00159 0.00269 57 1PY 0.03442 0.08739 -0.03614 -0.00458 0.00000 58 1PZ 0.11972 -0.01787 0.00277 -0.00078 0.00205 59 23 O 1S 0.00746 0.00496 -0.00207 0.00092 0.00032 60 1PX -0.06186 0.10803 -0.03022 -0.00831 -0.00329 61 1PY 0.01582 -0.01967 0.00478 -0.00302 0.00164 62 1PZ -0.03864 0.01452 0.02663 0.00377 0.00099 31 32 33 34 35 31 13 C 1S 1.21283 32 1PX -0.03799 0.97702 33 1PY -0.01522 0.02095 0.94788 34 1PZ -0.02730 -0.04010 0.01592 1.00230 35 14 H 1S 0.49191 0.06085 -0.27916 -0.79953 0.90991 36 15 H 1S 0.48841 -0.72889 -0.25715 0.33966 -0.05161 37 16 C 1S 0.20445 0.01907 0.43515 0.01135 -0.02721 38 1PX 0.01926 0.10093 0.01853 0.00243 -0.01004 39 1PY -0.43512 -0.01815 -0.73263 -0.00924 0.05062 40 1PZ 0.01146 0.00243 0.00945 0.10107 -0.00215 41 17 H 1S -0.02722 -0.01002 -0.05063 -0.00214 -0.04582 42 18 H 1S -0.02580 -0.00022 -0.04487 -0.00533 0.05738 43 19 O 1S -0.00101 -0.00115 0.00056 0.00021 -0.00051 44 1PX 0.00190 -0.00170 -0.00225 -0.00199 0.00003 45 1PY 0.00168 0.00108 -0.00203 -0.00211 0.00327 46 1PZ 0.00597 0.00777 -0.00082 0.00119 0.00366 47 20 C 1S 0.00132 0.00063 0.00259 0.00121 -0.00190 48 1PX 0.00143 0.00181 -0.00029 0.00051 -0.00113 49 1PY -0.00044 -0.00030 -0.00053 -0.00048 0.00086 50 1PZ -0.00513 -0.00273 -0.00419 -0.00288 0.00509 51 21 O 1S -0.00014 -0.00011 -0.00024 -0.00003 0.00002 52 1PX -0.00274 -0.00338 -0.00034 -0.00134 0.00161 53 1PY 0.00100 0.00093 0.00013 0.00036 -0.00009 54 1PZ 0.00644 0.00541 0.00387 0.00393 -0.00487 55 22 C 1S 0.00756 0.00610 -0.00429 -0.00194 0.00712 56 1PX -0.00393 0.00545 0.00211 0.00050 -0.00022 57 1PY 0.00277 0.00308 -0.00220 -0.00134 0.00312 58 1PZ -0.00542 -0.01306 0.00365 0.00210 -0.01037 59 23 O 1S 0.00028 0.00026 -0.00027 0.00026 0.00005 60 1PX -0.00211 -0.00896 0.00171 -0.00345 -0.00493 61 1PY -0.00068 -0.00054 -0.00006 0.00118 -0.00107 62 1PZ 0.00266 0.00907 -0.00305 0.00051 0.01119 36 37 38 39 40 36 15 H 1S 0.90062 37 16 C 1S -0.02580 1.21283 38 1PX -0.00025 -0.03800 0.97703 39 1PY 0.04487 0.01519 -0.02095 0.94786 40 1PZ -0.00534 -0.02730 -0.04009 -0.01593 1.00232 41 17 H 1S 0.05737 0.49190 0.06060 0.27899 -0.79961 42 18 H 1S -0.05605 0.48840 -0.72896 0.25691 0.33969 43 19 O 1S 0.00079 -0.00101 -0.00115 -0.00056 0.00021 44 1PX 0.00152 0.00190 -0.00170 0.00225 -0.00199 45 1PY -0.00451 -0.00168 -0.00108 -0.00203 0.00211 46 1PZ -0.00911 0.00597 0.00777 0.00082 0.00119 47 20 C 1S 0.00326 0.00756 0.00610 0.00429 -0.00194 48 1PX 0.00010 -0.00393 0.00545 -0.00210 0.00049 49 1PY -0.00142 -0.00277 -0.00308 -0.00220 0.00134 50 1PZ -0.00547 -0.00542 -0.01305 -0.00365 0.00211 51 21 O 1S 0.00013 0.00028 0.00026 0.00027 0.00026 52 1PX -0.00099 -0.00211 -0.00896 -0.00171 -0.00345 53 1PY -0.00052 0.00068 0.00054 -0.00006 -0.00118 54 1PZ 0.00330 0.00265 0.00907 0.00305 0.00050 55 22 C 1S -0.00948 0.00132 0.00063 -0.00258 0.00121 56 1PX -0.00260 0.00143 0.00181 0.00029 0.00051 57 1PY -0.00418 0.00044 0.00030 -0.00053 0.00048 58 1PZ 0.01942 -0.00513 -0.00274 0.00418 -0.00288 59 23 O 1S -0.00019 -0.00014 -0.00011 0.00024 -0.00003 60 1PX 0.01054 -0.00274 -0.00338 0.00033 -0.00134 61 1PY 0.00126 -0.00100 -0.00093 0.00013 -0.00036 62 1PZ -0.02024 0.00644 0.00541 -0.00387 0.00393 41 42 43 44 45 41 17 H 1S 0.90990 42 18 H 1S -0.05160 0.90062 43 19 O 1S -0.00051 0.00079 1.88316 44 1PX 0.00003 0.00152 0.21535 1.50353 45 1PY -0.00327 0.00451 0.00004 0.00004 1.18981 46 1PZ 0.00366 -0.00911 0.14268 -0.20356 -0.00002 47 20 C 1S 0.00711 -0.00948 0.10304 -0.24038 0.33581 48 1PX -0.00021 -0.00260 0.12958 -0.03132 0.32758 49 1PY -0.00311 0.00418 -0.17586 0.37937 -0.41152 50 1PZ -0.01037 0.01942 0.08746 -0.25179 0.22163 51 21 O 1S 0.00005 -0.00019 -0.00120 -0.01493 -0.01430 52 1PX -0.00493 0.01054 -0.05030 0.01713 -0.08519 53 1PY 0.00107 -0.00125 0.07901 -0.10482 0.13775 54 1PZ 0.01118 -0.02025 -0.03530 0.16230 -0.05619 55 22 C 1S -0.00190 0.00326 0.10304 -0.24028 -0.33589 56 1PX -0.00112 0.00010 0.12953 -0.03111 -0.32749 57 1PY -0.00086 0.00142 0.17591 -0.37927 -0.41175 58 1PZ 0.00509 -0.00547 0.08745 -0.25169 -0.22166 59 23 O 1S 0.00002 0.00013 -0.00120 -0.01493 0.01429 60 1PX 0.00161 -0.00099 -0.05028 0.01708 0.08517 61 1PY 0.00009 0.00052 -0.07902 0.10478 0.13781 62 1PZ -0.00487 0.00331 -0.03529 0.16227 0.05622 46 47 48 49 50 46 1PZ 1.68216 47 20 C 1S -0.15909 1.23844 48 1PX -0.24494 -0.04463 0.82390 49 1PY 0.25409 0.00244 0.03865 0.83883 50 1PZ 0.16952 -0.03308 0.06281 0.02635 0.77772 51 21 O 1S -0.00912 0.14102 0.11029 0.23675 0.06833 52 1PX 0.15496 -0.20987 0.35740 -0.41262 -0.32508 53 1PY -0.07343 -0.52091 -0.39939 -0.47652 -0.24524 54 1PZ -0.11239 -0.12787 -0.32561 -0.25414 0.65232 55 22 C 1S -0.15908 -0.01242 0.02388 -0.00535 0.01802 56 1PX -0.24485 0.02388 -0.02187 0.00880 -0.03577 57 1PY -0.25413 0.00536 -0.00880 -0.00672 -0.00564 58 1PZ 0.16956 0.01802 -0.03577 0.00563 0.00532 59 23 O 1S -0.00912 0.00325 0.00179 -0.00693 0.00119 60 1PX 0.15493 -0.00562 0.00394 -0.00172 0.04482 61 1PY 0.07346 0.05267 0.04480 -0.06982 0.03156 62 1PZ -0.11241 -0.00185 0.04523 -0.00469 -0.03349 51 52 53 54 55 51 21 O 1S 1.91056 52 1PX 0.10860 1.60609 53 1PY 0.24659 -0.26096 1.25593 54 1PZ 0.06792 0.13658 -0.16647 1.49269 55 22 C 1S 0.00325 -0.00560 -0.05267 -0.00185 1.23844 56 1PX 0.00178 0.00395 -0.04477 0.04523 -0.04463 57 1PY 0.00693 0.00175 -0.06983 0.00470 -0.00246 58 1PZ 0.00119 0.04484 -0.03154 -0.03349 -0.03308 59 23 O 1S 0.00068 -0.00329 0.00250 -0.00213 0.14102 60 1PX -0.00329 0.01794 0.02072 -0.04021 -0.21002 61 1PY -0.00250 -0.02073 0.05695 -0.01659 0.52085 62 1PZ -0.00213 -0.04022 0.01658 0.05325 -0.12790 56 57 58 59 60 56 1PX 0.82393 57 1PY -0.03866 0.83880 58 1PZ 0.06281 -0.02632 0.77771 59 23 O 1S 0.11036 -0.23671 0.06834 1.91056 60 1PX 0.35713 0.41285 -0.32515 0.10868 1.60596 61 1PY 0.39962 -0.47627 0.24518 -0.24655 0.26107 62 1PZ -0.32569 0.25407 0.65234 0.06793 0.13651 61 62 61 1PY 1.25609 62 1PZ 0.16651 1.49265 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.22425 2 1PX 0.00000 1.01844 3 1PY 0.00000 0.00000 0.94649 4 1PZ 0.00000 0.00000 0.00000 0.96117 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.24654 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 0.92120 7 1PY 0.00000 0.99817 8 1PZ 0.00000 0.00000 0.91752 9 3 C 1S 0.00000 0.00000 0.00000 1.24654 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92124 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 0.99817 12 1PZ 0.00000 0.91751 13 4 C 1S 0.00000 0.00000 1.22425 14 1PX 0.00000 0.00000 0.00000 1.01844 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94646 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 0.96119 17 5 H 1S 0.00000 0.84728 18 6 H 1S 0.00000 0.00000 0.84728 19 7 C 1S 0.00000 0.00000 0.00000 1.24874 20 1PX 0.00000 0.00000 0.00000 0.00000 0.97697 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 1PY 0.95410 22 1PZ 0.00000 1.02710 23 8 H 1S 0.00000 0.00000 0.82673 24 9 C 1S 0.00000 0.00000 0.00000 1.24874 25 1PX 0.00000 0.00000 0.00000 0.00000 0.97691 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 1PY 0.95413 27 1PZ 0.00000 1.02709 28 10 H 1S 0.00000 0.00000 0.82673 29 11 H 1S 0.00000 0.00000 0.00000 0.86128 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86127 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 1.21283 32 1PX 0.00000 0.97702 33 1PY 0.00000 0.00000 0.94788 34 1PZ 0.00000 0.00000 0.00000 1.00230 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.90991 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 H 1S 0.90062 37 16 C 1S 0.00000 1.21283 38 1PX 0.00000 0.00000 0.97703 39 1PY 0.00000 0.00000 0.00000 0.94786 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.00232 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 0.90990 42 18 H 1S 0.00000 0.90062 43 19 O 1S 0.00000 0.00000 1.88316 44 1PX 0.00000 0.00000 0.00000 1.50353 45 1PY 0.00000 0.00000 0.00000 0.00000 1.18981 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 1.68216 47 20 C 1S 0.00000 1.23844 48 1PX 0.00000 0.00000 0.82390 49 1PY 0.00000 0.00000 0.00000 0.83883 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.77772 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 1.91056 52 1PX 0.00000 1.60609 53 1PY 0.00000 0.00000 1.25593 54 1PZ 0.00000 0.00000 0.00000 1.49269 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 1.23844 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 0.82393 57 1PY 0.00000 0.83880 58 1PZ 0.00000 0.00000 0.77771 59 23 O 1S 0.00000 0.00000 0.00000 1.91056 60 1PX 0.00000 0.00000 0.00000 0.00000 1.60596 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 1.25609 62 1PZ 0.00000 1.49265 Gross orbital populations: 1 1 1 C 1S 1.22425 2 1PX 1.01844 3 1PY 0.94649 4 1PZ 0.96117 5 2 C 1S 1.24654 6 1PX 0.92120 7 1PY 0.99817 8 1PZ 0.91752 9 3 C 1S 1.24654 10 1PX 0.92124 11 1PY 0.99817 12 1PZ 0.91751 13 4 C 1S 1.22425 14 1PX 1.01844 15 1PY 0.94646 16 1PZ 0.96119 17 5 H 1S 0.84728 18 6 H 1S 0.84728 19 7 C 1S 1.24874 20 1PX 0.97697 21 1PY 0.95410 22 1PZ 1.02710 23 8 H 1S 0.82673 24 9 C 1S 1.24874 25 1PX 0.97691 26 1PY 0.95413 27 1PZ 1.02709 28 10 H 1S 0.82673 29 11 H 1S 0.86128 30 12 H 1S 0.86127 31 13 C 1S 1.21283 32 1PX 0.97702 33 1PY 0.94788 34 1PZ 1.00230 35 14 H 1S 0.90991 36 15 H 1S 0.90062 37 16 C 1S 1.21283 38 1PX 0.97703 39 1PY 0.94786 40 1PZ 1.00232 41 17 H 1S 0.90990 42 18 H 1S 0.90062 43 19 O 1S 1.88316 44 1PX 1.50353 45 1PY 1.18981 46 1PZ 1.68216 47 20 C 1S 1.23844 48 1PX 0.82390 49 1PY 0.83883 50 1PZ 0.77772 51 21 O 1S 1.91056 52 1PX 1.60609 53 1PY 1.25593 54 1PZ 1.49269 55 22 C 1S 1.23844 56 1PX 0.82393 57 1PY 0.83880 58 1PZ 0.77771 59 23 O 1S 1.91056 60 1PX 1.60596 61 1PY 1.25609 62 1PZ 1.49265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083433 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083472 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150346 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847280 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 4.206904 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826726 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206864 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826729 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861278 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861272 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 H 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 4.140021 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909906 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900620 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140038 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909904 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900618 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 6.258663 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678880 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265265 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678884 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265261 Mulliken charges: 1 1 C -0.150353 2 C -0.083433 3 C -0.083472 4 C -0.150346 5 H 0.152720 6 H 0.152715 7 C -0.206904 8 H 0.173274 9 C -0.206864 10 H 0.173271 11 H 0.138722 12 H 0.138728 13 C -0.140021 14 H 0.090094 15 H 0.099380 16 C -0.140038 17 H 0.090096 18 H 0.099382 19 O -0.258663 20 C 0.321120 21 O -0.265265 22 C 0.321116 23 O -0.265261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002367 2 C 0.055295 3 C 0.055250 4 C 0.002369 7 C -0.033630 9 C -0.033593 13 C 0.049454 16 C 0.049440 19 O -0.258663 20 C 0.321120 21 O -0.265265 22 C 0.321116 23 O -0.265261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8566 Y= -0.0005 Z= -1.9280 Tot= 6.1658 N-N= 4.686237811416D+02 E-N=-8.394509702990D+02 KE=-4.711707478624D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552766 -1.375343 2 O -1.458848 -1.329349 3 O -1.441147 -1.216360 4 O -1.366465 -1.144876 5 O -1.229867 -1.107354 6 O -1.193189 -1.116111 7 O -1.183030 -1.103153 8 O -0.969997 -0.881480 9 O -0.892947 -0.838919 10 O -0.870332 -0.818079 11 O -0.832184 -0.756420 12 O -0.810495 -0.750110 13 O -0.680804 -0.643560 14 O -0.660678 -0.628247 15 O -0.648511 -0.641988 16 O -0.643672 -0.595302 17 O -0.629223 -0.596540 18 O -0.600268 -0.573477 19 O -0.585634 -0.525011 20 O -0.571616 -0.501757 21 O -0.552371 -0.517267 22 O -0.546174 -0.515959 23 O -0.540532 -0.510720 24 O -0.529753 -0.515297 25 O -0.525056 -0.510246 26 O -0.480005 -0.467942 27 O -0.472918 -0.496353 28 O -0.458320 -0.447351 29 O -0.452964 -0.426345 30 O -0.445660 -0.441765 31 O -0.429014 -0.393960 32 O -0.423341 -0.394598 33 O -0.368435 -0.388060 34 O -0.345050 -0.389238 35 V -0.035707 -0.295904 36 V -0.020142 -0.298246 37 V 0.028718 -0.261585 38 V 0.056020 -0.225881 39 V 0.068498 -0.247484 40 V 0.069142 -0.244416 41 V 0.093905 -0.254609 42 V 0.106599 -0.209066 43 V 0.114136 -0.243334 44 V 0.116291 -0.246628 45 V 0.117537 -0.282074 46 V 0.128175 -0.301968 47 V 0.134134 -0.287906 48 V 0.138219 -0.203853 49 V 0.141646 -0.218977 50 V 0.143223 -0.266466 51 V 0.146255 -0.265037 52 V 0.150754 -0.270534 53 V 0.152056 -0.239479 54 V 0.155403 -0.249331 55 V 0.158264 -0.245558 56 V 0.161971 -0.216418 57 V 0.175019 -0.214898 58 V 0.183428 -0.171006 59 V 0.191507 -0.191140 60 V 0.197713 -0.109579 61 V 0.229117 -0.078743 62 V 0.232480 -0.087479 Total kinetic energy from orbitals=-4.711707478624D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RAM1|ZDO|C10H10O3|JS4913|09-Feb-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity pop=full gfp rint||Title Card Required||0,1|C,-0.9371803168,0.6993318202,1.43023589 69|C,-1.3420267509,1.3573992334,0.2710938032|C,-1.3416415181,-1.357142 5292,0.272255313|C,-0.9370461743,-0.6979715775,1.4308550375|H,-0.47774 3166,1.2554890891,2.2614989291|H,-0.4775241645,-1.2533064007,2.2626222 385|C,0.29782987,0.703934559,-0.978010459|H,-0.0857166954,1.348323006, -1.7730829445|C,0.2978894687,-0.7045415086,-0.9775278685|H,-0.08572237 42,-1.3495059036,-1.7721046412|H,-1.1867719273,-2.4441974792,0.1745346 013|H,-1.1873618554,2.4443819437,0.1722992583|C,-2.4015352289,-0.76188 30445,-0.5902931118|H,-2.3038175385,-1.1450996757,-1.6407446998|H,-3.3 946676753,-1.1300166893,-0.2078124902|C,-2.4017967105,0.7610885312,-0. 5908521264|H,-2.3043996817,1.1435747396,-1.6416029903|H,-3.3950041145, 1.1291758164,-0.2085086327|O,2.1164195452,0.0002256514,0.3516368605|C, 1.4502595619,1.1396419476,-0.1414600495|O,1.9183207727,2.2197273391,0. 1812177459|C,1.4504945382,-1.139584276,-0.1408436582|O,1.9187789557,-2 .2194101226,0.1823771477||Version=EM64W-G09RevD.01|State=1-A|HF=-0.051 5048|RMSD=4.409e-009|RMSF=1.060e-005|Dipole=-2.2670197,-0.0003059,-0.8 632591|PG=C01 [X(C10H10O3)]||@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 15:06:57 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9371803168,0.6993318202,1.4302358969 C,0,-1.3420267509,1.3573992334,0.2710938032 C,0,-1.3416415181,-1.3571425292,0.272255313 C,0,-0.9370461743,-0.6979715775,1.4308550375 H,0,-0.477743166,1.2554890891,2.2614989291 H,0,-0.4775241645,-1.2533064007,2.2626222385 C,0,0.29782987,0.703934559,-0.978010459 H,0,-0.0857166954,1.348323006,-1.7730829445 C,0,0.2978894687,-0.7045415086,-0.9775278685 H,0,-0.0857223742,-1.3495059036,-1.7721046412 H,0,-1.1867719273,-2.4441974792,0.1745346013 H,0,-1.1873618554,2.4443819437,0.1722992583 C,0,-2.4015352289,-0.7618830445,-0.5902931118 H,0,-2.3038175385,-1.1450996757,-1.6407446998 H,0,-3.3946676753,-1.1300166893,-0.2078124902 C,0,-2.4017967105,0.7610885312,-0.5908521264 H,0,-2.3043996817,1.1435747396,-1.6416029903 H,0,-3.3950041145,1.1291758164,-0.2085086327 O,0,2.1164195452,0.0002256514,0.3516368605 C,0,1.4502595619,1.1396419476,-0.1414600495 O,0,1.9183207727,2.2197273391,0.1812177459 C,0,1.4504945382,-1.139584276,-0.1408436582 O,0,1.9187789557,-2.2194101226,0.1823771477 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3973 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1625 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4085 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4892 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.4892 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1224 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.409 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.409 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2157 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7342 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3269 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.7481 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9736 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.9226 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0364 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.8326 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.2581 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 96.758 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.9695 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.9239 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0392 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.8278 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.2578 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2157 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.327 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7334 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.62 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.5786 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 100.017 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.1474 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 120.5121 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 106.9987 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.5755 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.6228 calculate D2E/DX2 analytically ! ! A27 A(3,9,22) 100.0172 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.1472 calculate D2E/DX2 analytically ! ! A29 A(7,9,22) 106.9988 calculate D2E/DX2 analytically ! ! A30 A(10,9,22) 120.5121 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.0792 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.4583 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.559 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.4413 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.9432 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.0795 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.5616 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.0798 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.4565 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.9435 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.0802 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.4387 calculate D2E/DX2 analytically ! ! A43 A(20,19,22) 107.964 calculate D2E/DX2 analytically ! ! A44 A(7,20,19) 109.0181 calculate D2E/DX2 analytically ! ! A45 A(7,20,21) 134.7619 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 116.2177 calculate D2E/DX2 analytically ! ! A47 A(9,22,19) 109.0175 calculate D2E/DX2 analytically ! ! A48 A(9,22,23) 134.7616 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 116.2187 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.8832 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2247 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.6711 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 104.405 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.0635 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -156.0407 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0061 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3307 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3231 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0015 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.7816 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.5344 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -54.0195 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.128 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.188 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) 67.6341 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.2807 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.4033 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) -174.9573 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.2137 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -155.9666 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.515 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.4311 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.3217 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.8401 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.8601 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 46.1073 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.4111 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.878 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -104.4056 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2279 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.0557 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.677 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 156.0394 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.5167 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.799 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,22) 54.0364 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.1691 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.1467 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,22) -67.616 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.423 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.2612 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,22) 174.9762 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 155.955 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.5227 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.2049 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.3011 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.8234 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.449 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -46.1285 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.3938 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.8786 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0097 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5365 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,22) -106.7258 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5547 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0085 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,22) 151.7293 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) 106.7075 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) -151.7464 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,22) -0.0086 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,19) 111.689 calculate D2E/DX2 analytically ! ! D63 D(2,7,20,21) -68.8935 calculate D2E/DX2 analytically ! ! D64 D(8,7,20,19) -153.969 calculate D2E/DX2 analytically ! ! D65 D(8,7,20,21) 25.4484 calculate D2E/DX2 analytically ! ! D66 D(9,7,20,19) -0.3166 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,21) 179.1008 calculate D2E/DX2 analytically ! ! D68 D(3,9,22,19) -111.6712 calculate D2E/DX2 analytically ! ! D69 D(3,9,22,23) 68.9068 calculate D2E/DX2 analytically ! ! D70 D(7,9,22,19) 0.3312 calculate D2E/DX2 analytically ! ! D71 D(7,9,22,23) -179.0908 calculate D2E/DX2 analytically ! ! D72 D(10,9,22,19) 153.9834 calculate D2E/DX2 analytically ! ! D73 D(10,9,22,23) -25.4386 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0075 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 123.8345 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -119.8028 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -123.8167 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0103 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.373 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 119.818 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.355 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0077 calculate D2E/DX2 analytically ! ! D83 D(22,19,20,7) 0.5241 calculate D2E/DX2 analytically ! ! D84 D(22,19,20,21) -179.0148 calculate D2E/DX2 analytically ! ! D85 D(20,19,22,9) -0.5295 calculate D2E/DX2 analytically ! ! D86 D(20,19,22,23) 179.0131 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937180 0.699332 1.430236 2 6 0 -1.342027 1.357399 0.271094 3 6 0 -1.341642 -1.357143 0.272255 4 6 0 -0.937046 -0.697972 1.430855 5 1 0 -0.477743 1.255489 2.261499 6 1 0 -0.477524 -1.253306 2.262622 7 6 0 0.297830 0.703935 -0.978010 8 1 0 -0.085717 1.348323 -1.773083 9 6 0 0.297889 -0.704542 -0.977528 10 1 0 -0.085722 -1.349506 -1.772105 11 1 0 -1.186772 -2.444197 0.174535 12 1 0 -1.187362 2.444382 0.172299 13 6 0 -2.401535 -0.761883 -0.590293 14 1 0 -2.303818 -1.145100 -1.640745 15 1 0 -3.394668 -1.130017 -0.207812 16 6 0 -2.401797 0.761089 -0.590852 17 1 0 -2.304400 1.143575 -1.641603 18 1 0 -3.395004 1.129176 -0.208509 19 8 0 2.116420 0.000226 0.351637 20 6 0 1.450260 1.139642 -0.141460 21 8 0 1.918321 2.219727 0.181218 22 6 0 1.450495 -1.139584 -0.140844 23 8 0 1.918779 -2.219410 0.182377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393041 0.000000 3 C 2.394493 2.714542 0.000000 4 C 1.397304 2.394495 1.393039 0.000000 5 H 1.100632 2.172345 3.395476 2.171851 0.000000 6 H 2.171853 3.395487 2.172335 1.100633 2.508796 7 C 2.706459 2.162500 2.915316 3.048425 3.376410 8 H 3.377489 2.399387 3.616670 3.895806 4.054646 9 C 3.048538 2.915473 2.162385 2.706551 3.864534 10 H 3.895857 3.616669 2.399333 3.377603 4.817638 11 H 3.394239 3.805991 1.102371 2.165643 4.306486 12 H 2.165686 1.102367 3.805967 3.394261 2.506348 13 C 2.891716 2.521092 1.490536 2.496768 3.987917 14 H 3.834129 3.292821 2.151816 3.391565 4.932026 15 H 3.474041 3.260356 2.120605 2.985263 4.505173 16 C 2.496740 1.490520 2.521068 2.891652 3.475963 17 H 3.391583 2.151811 3.292923 3.834181 4.310847 18 H 2.985154 2.120571 3.260247 3.473836 3.824566 19 O 3.313095 3.716081 3.715769 3.312981 3.457302 20 C 2.892053 2.830986 3.768263 3.398268 3.082990 21 O 3.467785 3.373656 4.840417 4.269389 3.316391 22 C 3.398661 3.768659 2.830902 2.892336 3.902016 23 O 4.269978 4.840898 3.373711 3.468315 4.705421 6 7 8 9 10 6 H 0.000000 7 C 3.864410 0.000000 8 H 4.817562 1.092925 0.000000 9 C 3.376534 1.408476 2.234796 0.000000 10 H 4.054847 2.234797 2.697829 1.092927 0.000000 11 H 2.506265 3.666489 4.403266 2.560834 2.489993 12 H 4.306532 2.560891 2.489875 3.666578 4.403169 13 C 3.475981 3.096049 3.348877 2.727661 2.665515 14 H 4.310839 3.259864 3.339856 2.720814 2.231364 15 H 3.824653 4.194177 4.420565 3.795849 3.666648 16 C 3.987848 2.727846 2.665847 3.096110 3.348756 17 H 4.932088 2.721257 2.231986 3.260129 3.339912 18 H 4.504930 3.796049 3.667056 4.194207 4.420412 19 O 3.457131 2.360177 3.343831 2.360175 3.343872 20 C 3.901559 1.489212 2.250548 2.329802 3.348746 21 O 4.704708 2.503483 2.931689 3.538338 4.535536 22 C 3.083316 2.329817 3.348706 1.489228 2.250565 23 O 3.317084 3.538350 4.535476 2.503495 2.931682 11 12 13 14 15 11 H 0.000000 12 H 4.888580 0.000000 13 C 2.211514 3.512250 0.000000 14 H 2.496134 4.173485 1.122431 0.000000 15 H 2.597704 4.218176 1.126111 1.800965 0.000000 16 C 3.512259 2.211499 1.522972 2.178400 2.169975 17 H 4.173674 2.496020 2.178407 2.288675 2.900631 18 H 4.218057 2.597781 2.169987 2.900744 2.259193 19 O 4.113106 4.113518 4.677602 4.981952 5.653540 20 C 4.460683 2.959364 4.318978 4.643382 5.350614 21 O 5.603021 3.113810 5.305317 5.698075 6.292851 22 C 2.959164 4.461071 3.896511 4.042845 4.845634 23 O 3.113685 5.603496 4.624556 4.723160 5.437991 16 17 18 19 20 16 C 0.000000 17 H 1.122435 0.000000 18 H 1.126115 1.800940 0.000000 19 O 4.677764 4.982358 5.653679 0.000000 20 C 3.896613 4.043255 4.845739 1.408965 0.000000 21 O 4.624623 4.723574 5.438070 2.234832 1.220568 22 C 4.319168 4.643740 5.350767 1.408957 2.279226 23 O 5.305528 5.698404 6.293021 2.234836 3.406995 21 22 23 21 O 0.000000 22 C 3.406987 0.000000 23 O 4.439138 1.220568 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 -0.846183 0.698915 1.435955 2 6 0 -1.303708 1.357234 0.296722 3 6 0 -1.303175 -1.357308 0.297229 4 6 0 -0.845972 -0.698388 1.436240 5 1 0 -0.349181 1.254901 2.245437 6 1 0 -0.348824 -1.253895 2.245962 7 6 0 0.277251 0.704133 -1.026318 8 1 0 -0.142324 1.348689 -1.802842 9 6 0 0.277382 -0.704343 -1.026169 10 1 0 -0.142191 -1.349140 -1.802496 11 1 0 -1.152906 -2.444334 0.192265 12 1 0 -1.153767 2.444246 0.191203 13 6 0 -2.401476 -0.761897 -0.515740 14 1 0 -2.351951 -1.144865 -1.569654 15 1 0 -3.376039 -1.130164 -0.088268 16 6 0 -2.401816 0.761075 -0.515930 17 1 0 -2.352651 1.143809 -1.569949 18 1 0 -3.376486 1.129028 -0.088420 19 8 0 2.154846 0.000198 0.218491 20 6 0 1.466765 1.139699 -0.243316 21 8 0 1.949074 2.219730 0.057842 22 6 0 1.467107 -1.139528 -0.243245 23 8 0 1.949739 -2.219407 0.057940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577669 0.8581301 0.6509786 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.599053924999 1.320758788961 2.713561555111 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 -2.463650545346 2.564799672409 0.560722970552 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 -2.462644755117 -2.564941168149 0.561682128444 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 -1.598655466099 -1.319762143455 2.714100957706 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 -0.659856899697 2.371418459738 4.243261293315 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 -0.659181712861 -2.369518280654 4.244253687206 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 C7 Shell 7 SP 6 bf 19 - 22 0.523929320819 1.330619002294 -1.939460682131 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 H8 Shell 8 S 6 bf 23 - 23 -0.268952702435 2.548652515357 -3.406878406520 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 24 - 27 0.524175976611 -1.331015162242 -1.939177540241 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 H10 Shell 10 S 6 bf 28 - 28 -0.268701803141 -2.549505564234 -3.406223878515 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 H11 Shell 11 S 6 bf 29 - 29 -2.178675677173 -4.619121109467 0.363328128146 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 -2.180303408101 4.618955850201 0.361320735529 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 -4.538132721485 -1.439776349080 -0.974606456306 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 -4.444543154152 -2.163481652620 -2.966215303842 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 H15 Shell 15 S 6 bf 36 - 36 -6.379789918454 -2.135701054354 -0.166802472981 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 C16 Shell 16 SP 6 bf 37 - 40 -4.538774604138 1.438222979446 -0.974965777386 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 H17 Shell 17 S 6 bf 41 - 41 -4.445866487340 2.161486405265 -2.966773303846 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 -6.380633459874 2.133554220059 -0.167088675757 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 4.072068673000 0.000374662838 0.412888699911 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 2.771784125725 2.153718512271 -0.459801542311 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 3.683216037720 4.194682649449 0.109304971163 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 2.772430543907 -2.153394975057 -0.459665966397 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 3.684472479775 -4.194071653996 0.109491368304 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 468.6237811416 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\TS_Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -0.515047919026E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.52D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.55277 -1.45885 -1.44115 -1.36647 -1.22987 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.97000 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03571 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55277 -1.45885 -1.44115 -1.36647 -1.22987 1 1 C 1S 0.15966 0.31984 0.01522 0.04306 -0.13551 2 1PX -0.00401 -0.03968 0.00257 -0.00820 0.02623 3 1PY -0.02423 -0.05080 0.00943 -0.00437 0.02792 4 1PZ -0.04880 -0.08106 -0.00689 -0.00718 0.00024 5 2 C 1S 0.16409 0.32434 0.02863 0.04228 -0.06701 6 1PX 0.01293 -0.02509 0.00933 -0.00833 0.04828 7 1PY -0.04562 -0.09020 0.00091 -0.00723 0.02182 8 1PZ 0.00174 0.01982 -0.00137 0.00709 -0.04772 9 3 C 1S 0.16410 0.32433 -0.02870 0.04226 -0.06687 10 1PX 0.01292 -0.02512 -0.00933 -0.00834 0.04829 11 1PY 0.04562 0.09020 0.00089 0.00723 -0.02182 12 1PZ 0.00172 0.01979 0.00137 0.00709 -0.04772 13 4 C 1S 0.15966 0.31983 -0.01528 0.04305 -0.13546 14 1PX -0.00402 -0.03968 -0.00256 -0.00820 0.02623 15 1PY 0.02421 0.05076 0.00943 0.00438 -0.02794 16 1PZ -0.04882 -0.08108 0.00690 -0.00718 0.00023 17 5 H 1S 0.04279 0.07927 0.00770 0.01248 -0.04094 18 6 H 1S 0.04278 0.07927 -0.00771 0.01247 -0.04092 19 7 C 1S 0.27778 0.05452 0.06803 -0.09187 0.49032 20 1PX 0.05580 -0.06934 0.03331 -0.02351 0.04160 21 1PY -0.05362 -0.01291 0.04523 0.05777 -0.11867 22 1PZ 0.05679 0.00641 0.02264 -0.00699 -0.00508 23 8 H 1S 0.07382 0.03186 0.02616 -0.01335 0.15278 24 9 C 1S 0.27778 0.05451 -0.06805 -0.09187 0.49035 25 1PX 0.05579 -0.06935 -0.03331 -0.02350 0.04157 26 1PY 0.05364 0.01291 0.04521 -0.05778 0.11866 27 1PZ 0.05678 0.00641 -0.02264 -0.00698 -0.00510 28 10 H 1S 0.07382 0.03186 -0.02617 -0.01335 0.15280 29 11 H 1S 0.04767 0.08509 -0.01463 0.01425 -0.00932 30 12 H 1S 0.04766 0.08510 0.01461 0.01425 -0.00937 31 13 C 1S 0.13036 0.31738 -0.00888 0.04588 -0.10822 32 1PX 0.03397 0.05780 -0.00424 0.00405 0.00984 33 1PY 0.01794 0.04589 0.00463 0.00617 -0.01944 34 1PZ 0.01921 0.04783 -0.00167 0.00799 -0.02794 35 14 H 1S 0.04218 0.09585 -0.00404 0.01255 -0.01951 36 15 H 1S 0.03754 0.09895 -0.00273 0.01603 -0.04614 37 16 C 1S 0.13036 0.31739 0.00880 0.04589 -0.10830 38 1PX 0.03398 0.05783 0.00422 0.00406 0.00981 39 1PY -0.01792 -0.04585 0.00464 -0.00617 0.01939 40 1PZ 0.01922 0.04784 0.00166 0.00799 -0.02795 41 17 H 1S 0.04217 0.09585 0.00401 0.01255 -0.01955 42 18 H 1S 0.03754 0.09895 0.00271 0.01604 -0.04617 43 19 O 1S 0.47892 -0.30209 0.00002 -0.45840 -0.47563 44 1PX -0.12402 0.04807 -0.00002 0.09048 -0.01487 45 1PY -0.00002 0.00002 0.12204 0.00002 0.00000 46 1PZ -0.08049 0.03868 -0.00001 0.06070 -0.01316 47 20 C 1S 0.36852 -0.16727 0.33430 0.06017 0.08396 48 1PX 0.02041 -0.07763 0.07755 0.04092 -0.17728 49 1PY -0.06970 0.00008 0.17618 0.29545 0.00655 50 1PZ 0.02058 -0.03353 0.04937 0.02626 -0.12624 51 21 O 1S 0.21636 -0.18750 0.54585 0.51075 -0.06532 52 1PX -0.03650 0.01655 -0.07294 -0.06200 -0.02905 53 1PY -0.09322 0.06581 -0.15917 -0.10021 0.01949 54 1PZ -0.02105 0.01400 -0.04517 -0.03822 -0.02206 55 22 C 1S 0.36852 -0.16734 -0.33428 0.06017 0.08396 56 1PX 0.02039 -0.07764 -0.07759 0.04101 -0.17730 57 1PY 0.06971 -0.00007 0.17615 -0.29544 -0.00661 58 1PZ 0.02057 -0.03354 -0.04937 0.02627 -0.12624 59 23 O 1S 0.21635 -0.18761 -0.54582 0.51076 -0.06533 60 1PX -0.03653 0.01658 0.07299 -0.06203 -0.02905 61 1PY 0.09321 -0.06584 -0.15913 0.10019 -0.01951 62 1PZ -0.02105 0.01401 0.04517 -0.03822 -0.02206 6 7 8 9 10 O O O O O Eigenvalues -- -1.19319 -1.18303 -0.97000 -0.89295 -0.87033 1 1 C 1S -0.42178 -0.24251 -0.04286 0.32078 -0.20726 2 1PX -0.02538 0.03664 0.02534 0.01040 -0.07528 3 1PY 0.09724 -0.14496 -0.02597 0.18554 0.21842 4 1PZ -0.00608 0.09306 0.00680 -0.02519 -0.19212 5 2 C 1S -0.02474 -0.48243 -0.07964 0.05913 0.39290 6 1PX -0.12514 0.01797 0.06528 0.18037 0.01947 7 1PY 0.01748 0.00555 0.00328 -0.00657 0.10806 8 1PZ -0.16055 -0.02118 -0.02529 0.24532 -0.02042 9 3 C 1S -0.02460 0.48246 0.07960 -0.05916 0.39290 10 1PX -0.12513 -0.01795 -0.06529 -0.18034 0.01949 11 1PY -0.01759 0.00556 0.00328 -0.00672 -0.10806 12 1PZ -0.16055 0.02124 0.02529 -0.24533 -0.02038 13 4 C 1S -0.42171 0.24269 0.04285 -0.32076 -0.20726 14 1PX -0.02537 -0.03658 -0.02532 -0.01046 -0.07521 15 1PY -0.09729 -0.14497 -0.02597 0.18557 -0.21852 16 1PZ -0.00607 -0.09300 -0.00679 0.02513 -0.19204 17 5 H 1S -0.14689 -0.08757 -0.01448 0.17199 -0.12016 18 6 H 1S -0.14686 0.08763 0.01448 -0.17198 -0.12016 19 7 C 1S 0.00583 -0.10863 0.32486 -0.04767 -0.00366 20 1PX -0.01817 0.02356 0.09826 0.00505 -0.09289 21 1PY -0.00022 -0.06037 0.17002 -0.02701 0.03550 22 1PZ -0.02758 -0.02659 0.04123 0.02333 0.00841 23 8 H 1S 0.02197 -0.06191 0.14651 -0.04843 0.02920 24 9 C 1S 0.00589 0.10849 -0.32487 0.04767 -0.00368 25 1PX -0.01818 -0.02357 -0.09830 -0.00510 -0.09290 26 1PY 0.00018 -0.06040 0.17000 -0.02703 -0.03551 27 1PZ -0.02757 0.02663 -0.04125 -0.02335 0.00844 28 10 H 1S 0.02201 0.06186 -0.14652 0.04846 0.02918 29 11 H 1S -0.00244 0.18220 0.02048 -0.01986 0.22290 30 12 H 1S -0.00249 -0.18219 -0.02050 0.01984 0.22291 31 13 C 1S 0.43058 0.25077 0.09326 0.36452 -0.17862 32 1PX -0.02293 0.07081 0.00284 -0.00797 0.16331 33 1PY 0.08280 -0.12602 -0.04522 -0.17109 -0.16083 34 1PZ -0.03283 0.05424 0.02079 -0.02556 0.09824 35 14 H 1S 0.16480 0.09439 0.03006 0.19094 -0.08801 36 15 H 1S 0.15310 0.09459 0.04621 0.17206 -0.10044 37 16 C 1S 0.43050 -0.25088 -0.09322 -0.36451 -0.17865 38 1PX -0.02292 -0.07076 -0.00284 0.00805 0.16325 39 1PY -0.08286 -0.12605 -0.04526 -0.17109 0.16092 40 1PZ -0.03282 -0.05418 -0.02078 0.02559 0.09818 41 17 H 1S 0.16477 -0.09444 -0.03005 -0.19092 -0.08803 42 18 H 1S 0.15307 -0.09462 -0.04619 -0.17206 -0.10045 43 19 O 1S 0.04831 0.00005 0.00001 0.00003 0.08951 44 1PX 0.00680 0.00000 -0.00003 0.00001 0.04821 45 1PY 0.00000 -0.00359 0.25374 0.00015 0.00002 46 1PZ -0.00551 0.00001 -0.00001 0.00001 0.04020 47 20 C 1S -0.00571 -0.03550 0.37208 -0.01322 -0.06589 48 1PX 0.02303 0.05274 -0.10144 0.00108 0.01362 49 1PY 0.00071 0.02062 -0.11144 0.00034 0.02225 50 1PZ -0.00344 0.01641 -0.07081 0.02322 0.02953 51 21 O 1S 0.01462 0.07547 -0.30069 0.00461 0.02514 52 1PX 0.00502 0.00996 -0.05928 -0.00084 0.00560 53 1PY -0.00225 -0.00675 -0.09767 0.00152 0.01800 54 1PZ -0.00273 0.00047 -0.04012 0.01116 0.01306 55 22 C 1S -0.00569 0.03547 -0.37208 0.01318 -0.06592 56 1PX 0.02300 -0.05270 0.10149 -0.00107 0.01363 57 1PY -0.00069 0.02060 -0.11141 0.00033 -0.02225 58 1PZ -0.00344 -0.01637 0.07080 -0.02320 0.02955 59 23 O 1S 0.01457 -0.07544 0.30069 -0.00460 0.02516 60 1PX 0.00501 -0.00995 0.05932 0.00084 0.00561 61 1PY 0.00225 -0.00675 -0.09765 0.00152 -0.01801 62 1PZ -0.00272 -0.00046 0.04011 -0.01115 0.01307 11 12 13 14 15 O O O O O Eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 1 1 C 1S 0.03177 -0.04138 0.04312 0.02453 -0.22411 2 1PX -0.01393 -0.01506 0.11631 0.13297 -0.04539 3 1PY 0.01775 0.06411 0.06524 0.17259 -0.10876 4 1PZ 0.00491 -0.03591 0.17725 0.19755 -0.12100 5 2 C 1S 0.01595 0.07109 -0.00365 0.02988 0.22685 6 1PX -0.06137 -0.02006 0.05231 0.03925 0.03960 7 1PY -0.01126 0.04166 0.19055 0.27468 0.14606 8 1PZ 0.03391 0.03261 -0.05931 0.00174 -0.11935 9 3 C 1S -0.01595 0.07110 -0.00371 0.02986 -0.22680 10 1PX 0.06138 -0.02007 0.05238 0.03934 -0.03986 11 1PY -0.01126 -0.04167 -0.19052 -0.27465 0.14601 12 1PZ -0.03391 0.03259 -0.05918 0.00186 0.11943 13 4 C 1S -0.03176 -0.04143 0.04320 0.02453 0.22416 14 1PX 0.01393 -0.01505 0.11633 0.13302 0.04519 15 1PY 0.01777 -0.06410 -0.06517 -0.17247 -0.10873 16 1PZ -0.00490 -0.03589 0.17731 0.19762 0.12114 17 5 H 1S 0.01788 -0.01667 0.15646 0.20036 -0.21730 18 6 H 1S -0.01787 -0.01671 0.15652 0.20036 0.21730 19 7 C 1S -0.27163 -0.20034 0.02893 -0.01951 0.05068 20 1PX 0.01414 0.22897 -0.09541 0.07580 -0.08950 21 1PY -0.15790 0.15604 0.19405 -0.04268 0.02620 22 1PZ 0.03574 0.19899 -0.14141 0.07468 -0.03371 23 8 H 1S -0.18429 -0.16389 0.18371 -0.06958 0.07864 24 9 C 1S 0.27164 -0.20032 0.02892 -0.01950 -0.05071 25 1PX -0.01413 0.22902 -0.09538 0.07579 0.08980 26 1PY -0.15790 -0.15596 -0.19410 0.04271 0.02623 27 1PZ -0.03572 0.19900 -0.14137 0.07467 0.03334 28 10 H 1S 0.18430 -0.16388 0.18371 -0.06958 -0.07858 29 11 H 1S 0.01109 0.05067 0.13212 0.19347 -0.21880 30 12 H 1S -0.01109 0.05065 0.13218 0.19349 0.21886 31 13 C 1S -0.07177 0.01730 0.00272 0.01917 0.18661 32 1PX 0.01579 -0.02821 -0.03336 -0.14171 -0.15539 33 1PY 0.03304 -0.02088 -0.08750 -0.12478 -0.06117 34 1PZ -0.01639 0.04814 -0.15785 -0.11499 -0.05908 35 14 H 1S -0.02033 -0.02542 0.12980 0.10583 0.13083 36 15 H 1S -0.04610 0.03561 0.00220 0.09343 0.17444 37 16 C 1S 0.07175 0.01727 0.00269 0.01915 -0.18662 38 1PX -0.01579 -0.02821 -0.03338 -0.14176 0.15531 39 1PY 0.03305 0.02086 0.08744 0.12468 -0.06100 40 1PZ 0.01637 0.04813 -0.15786 -0.11504 0.05928 41 17 H 1S 0.02035 -0.02542 0.12978 0.10585 -0.13096 42 18 H 1S 0.04609 0.03559 0.00217 0.09340 -0.17430 43 19 O 1S 0.00001 -0.29244 0.12319 -0.06602 -0.00004 44 1PX -0.00008 -0.21578 0.22646 -0.21232 0.00015 45 1PY 0.52127 -0.00002 0.00004 -0.00004 0.19365 46 1PZ -0.00001 -0.13505 0.12969 -0.03149 -0.00046 47 20 C 1S 0.16030 0.34142 0.05978 -0.05935 -0.07527 48 1PX 0.26353 -0.08384 0.04790 -0.10293 0.08399 49 1PY -0.15024 -0.01903 0.22548 -0.18185 -0.14244 50 1PZ 0.18143 -0.04129 0.00937 0.02017 0.06453 51 21 O 1S -0.14898 -0.22450 -0.19978 0.16903 0.09415 52 1PX 0.07332 -0.10756 -0.13737 0.07249 0.15261 53 1PY -0.17972 -0.16083 -0.21432 0.22450 0.07872 54 1PZ 0.05377 -0.06147 -0.09680 0.11341 0.10464 55 22 C 1S -0.16032 0.34141 0.05978 -0.05936 0.07527 56 1PX -0.26350 -0.08387 0.04796 -0.10298 -0.08356 57 1PY -0.15033 0.01900 -0.22547 0.18184 -0.14233 58 1PZ -0.18140 -0.04129 0.00939 0.02017 -0.06516 59 23 O 1S 0.14899 -0.22449 -0.19978 0.16905 -0.09406 60 1PX -0.07327 -0.10762 -0.13744 0.07259 -0.15225 61 1PY -0.17975 0.16079 0.21427 -0.22449 0.07858 62 1PZ -0.05375 -0.06147 -0.09680 0.11343 -0.10507 16 17 18 19 20 O O O O O Eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 1 1 C 1S -0.02580 -0.12997 0.00723 -0.00112 0.00491 2 1PX 0.10116 -0.04354 0.08330 -0.02039 0.02622 3 1PY -0.04312 -0.06063 -0.15388 0.06916 0.28484 4 1PZ -0.06577 -0.07364 0.03912 0.07252 -0.23522 5 2 C 1S -0.02742 0.13369 0.02522 0.01020 -0.00772 6 1PX 0.10988 -0.02373 0.00601 -0.06975 0.29254 7 1PY -0.06551 0.09275 -0.02138 0.04458 -0.03093 8 1PZ -0.08241 -0.03294 -0.20570 0.03359 0.24917 9 3 C 1S -0.02793 -0.13368 0.02532 0.01020 -0.00771 10 1PX 0.10981 0.02364 0.00604 -0.06975 0.29249 11 1PY 0.06586 0.09279 0.02127 -0.04458 0.03119 12 1PZ -0.08217 0.03288 -0.20572 0.03361 0.24920 13 4 C 1S -0.02530 0.12998 0.00714 -0.00112 0.00490 14 1PX 0.10125 0.04351 0.08321 -0.02037 0.02630 15 1PY 0.04288 -0.06054 0.15396 -0.06913 -0.28491 16 1PZ -0.06552 0.07367 0.03899 0.07254 -0.23514 17 5 H 1S -0.02419 -0.13437 -0.00542 0.05721 -0.01292 18 6 H 1S -0.02370 0.13435 -0.00552 0.05720 -0.01295 19 7 C 1S -0.00046 -0.16588 -0.06816 0.03374 -0.00685 20 1PX -0.13823 0.04586 -0.06235 -0.11589 -0.03606 21 1PY -0.01393 -0.07290 0.01688 -0.31044 -0.06644 22 1PZ 0.18077 0.08890 0.01397 -0.10236 0.02836 23 8 H 1S -0.04694 -0.17032 0.00010 -0.03400 -0.03588 24 9 C 1S -0.00048 0.16584 -0.06822 0.03374 -0.00684 25 1PX -0.13808 -0.04580 -0.06242 -0.11593 -0.03606 26 1PY 0.01396 -0.07293 -0.01687 0.31040 0.06643 27 1PZ 0.18078 -0.08895 0.01397 -0.10240 0.02833 28 10 H 1S -0.04699 0.17033 0.00010 -0.03402 -0.03586 29 11 H 1S -0.04000 -0.12937 0.01144 0.02083 -0.01885 30 12 H 1S -0.03949 0.12936 0.01138 0.02084 -0.01883 31 13 C 1S 0.00625 0.07664 -0.00235 -0.00760 0.00588 32 1PX 0.09013 -0.06247 0.32416 -0.07362 -0.11958 33 1PY 0.06810 -0.01952 -0.05147 -0.05789 0.26689 34 1PZ -0.11879 -0.06557 -0.24594 0.10775 -0.26551 35 14 H 1S 0.06448 0.08974 0.19161 -0.06571 0.12061 36 15 H 1S -0.09774 0.06070 -0.26346 0.09012 -0.05996 37 16 C 1S 0.00586 -0.07665 -0.00229 -0.00761 0.00589 38 1PX 0.09049 0.06258 0.32406 -0.07364 -0.11949 39 1PY -0.06821 -0.01943 0.05158 0.05789 -0.26700 40 1PZ -0.11862 0.06554 -0.24600 0.10773 -0.26547 41 17 H 1S 0.06417 -0.08971 0.19164 -0.06570 0.12065 42 18 H 1S -0.09810 -0.06076 -0.26340 0.09012 -0.05996 43 19 O 1S 0.01141 -0.00004 -0.14776 -0.17901 -0.01872 44 1PX -0.24373 0.00008 -0.13030 -0.18914 0.08460 45 1PY 0.00008 -0.27523 0.00001 -0.00004 0.00002 46 1PZ 0.44104 -0.00019 -0.32106 -0.04310 -0.13299 47 20 C 1S 0.00729 0.09147 0.03717 0.02478 -0.00814 48 1PX -0.19292 -0.05248 0.14522 0.24658 0.08620 49 1PY 0.03767 0.28047 -0.11570 -0.01828 0.00323 50 1PZ 0.32734 -0.01807 -0.04151 0.21123 -0.03115 51 21 O 1S -0.02909 -0.19549 0.01746 -0.08858 -0.01310 52 1PX -0.17697 -0.26361 0.17255 0.16792 0.07554 53 1PY -0.03982 -0.22821 -0.04512 -0.34383 -0.05677 54 1PZ 0.23547 -0.15277 -0.01507 0.16387 -0.03692 55 22 C 1S 0.00737 -0.09145 0.03717 0.02479 -0.00813 56 1PX -0.19299 0.05255 0.14524 0.24660 0.08624 57 1PY -0.03784 0.28056 0.11560 0.01839 -0.00321 58 1PZ 0.32725 0.01785 -0.04149 0.21115 -0.03122 59 23 O 1S -0.02917 0.19552 0.01737 -0.08856 -0.01311 60 1PX -0.17713 0.26385 0.17246 0.16788 0.07556 61 1PY 0.03984 -0.22814 0.04533 0.34385 0.05680 62 1PZ 0.23535 0.15262 -0.01513 0.16380 -0.03701 21 22 23 24 25 O O O O O Eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 1 1 C 1S -0.03586 0.00172 -0.01294 -0.01946 -0.03151 2 1PX -0.03812 -0.09959 0.07554 0.11544 0.09351 3 1PY -0.02359 -0.01061 0.01583 0.02996 0.28832 4 1PZ -0.06840 -0.09668 0.08502 0.20957 0.20873 5 2 C 1S 0.02953 0.04896 0.02092 -0.04599 0.00781 6 1PX -0.03820 -0.09501 -0.03318 0.06137 -0.06082 7 1PY -0.04498 -0.14365 0.02361 0.40697 -0.06489 8 1PZ 0.03711 0.07935 -0.08607 -0.05286 -0.04515 9 3 C 1S -0.02952 -0.04899 0.02088 0.04598 0.00783 10 1PX 0.03817 0.09516 -0.03308 -0.06147 -0.06088 11 1PY -0.04501 -0.14361 -0.02367 0.40692 0.06508 12 1PZ -0.03709 -0.07909 -0.08611 0.05273 -0.04515 13 4 C 1S 0.03585 -0.00169 -0.01296 0.01949 -0.03148 14 1PX 0.03815 0.09944 0.07561 -0.11551 0.09353 15 1PY -0.02358 -0.01059 -0.01576 0.03007 -0.28819 16 1PZ 0.06845 0.09655 0.08504 -0.20975 0.20874 17 5 H 1S -0.07725 -0.09631 0.07178 0.15953 0.25158 18 6 H 1S 0.07729 0.09622 0.07180 -0.15972 0.25151 19 7 C 1S -0.05294 -0.01083 0.01819 -0.05306 -0.00371 20 1PX 0.21427 0.10009 0.06431 0.09747 -0.00852 21 1PY -0.06417 -0.01687 -0.39103 -0.02972 0.07188 22 1PZ 0.24416 -0.01034 0.24179 0.04206 -0.03409 23 8 H 1S -0.26122 -0.04814 -0.31414 -0.08650 0.04272 24 9 C 1S 0.05296 0.01081 0.01820 0.05306 -0.00366 25 1PX -0.21426 -0.10018 0.06423 -0.09750 -0.00860 26 1PY -0.06400 -0.01734 0.39110 -0.02983 -0.07191 27 1PZ -0.24394 0.01006 0.24186 -0.04210 -0.03412 28 10 H 1S 0.26102 0.04853 -0.31421 0.08659 0.04281 29 11 H 1S 0.02547 0.10358 0.02528 -0.30282 -0.04955 30 12 H 1S -0.02547 -0.10363 0.02527 0.30286 -0.04937 31 13 C 1S -0.01505 0.00085 0.01925 0.02238 0.05679 32 1PX 0.02400 -0.02680 0.09645 0.12129 0.22028 33 1PY 0.00436 -0.00915 -0.03064 0.02386 0.35208 34 1PZ -0.08367 -0.12812 -0.01829 0.13776 0.18291 35 14 H 1S 0.06732 0.10007 0.01824 -0.09158 -0.20231 36 15 H 1S -0.04892 -0.01600 -0.05361 -0.03794 -0.16317 37 16 C 1S 0.01504 -0.00088 0.01921 -0.02243 0.05679 38 1PX -0.02403 0.02664 0.09649 -0.12154 0.22035 39 1PY 0.00449 -0.00915 0.03067 0.02395 -0.35192 40 1PZ 0.08372 0.12808 -0.01826 -0.13778 0.18295 41 17 H 1S -0.06732 -0.10004 0.01820 0.09163 -0.20231 42 18 H 1S 0.04899 0.01609 -0.05366 0.03811 -0.16309 43 19 O 1S 0.00005 -0.00009 0.11541 -0.00002 -0.00956 44 1PX 0.00014 -0.00026 0.38980 -0.00005 -0.04874 45 1PY 0.06972 0.01403 0.00005 0.03413 0.00001 46 1PZ 0.00002 -0.00004 0.05598 0.00000 -0.02068 47 20 C 1S 0.11722 0.03302 -0.03653 0.03667 0.00836 48 1PX -0.28923 0.14614 -0.00723 0.01628 -0.01153 49 1PY -0.19037 -0.04845 0.13657 -0.05878 -0.01908 50 1PZ -0.01450 -0.33942 -0.08108 -0.15720 -0.00539 51 21 O 1S 0.11208 0.02546 -0.03765 0.02910 0.00809 52 1PX -0.13624 0.25231 -0.09161 0.07738 -0.00500 53 1PY 0.31801 0.06793 -0.02526 0.10624 0.02830 54 1PZ 0.12567 -0.41576 -0.14648 -0.18537 0.00266 55 22 C 1S -0.11725 -0.03297 -0.03650 -0.03667 0.00833 56 1PX 0.28927 -0.14605 -0.00757 -0.01624 -0.01153 57 1PY -0.19039 -0.04829 -0.13655 -0.05875 0.01902 58 1PZ 0.01444 0.33956 -0.08058 0.15723 -0.00527 59 23 O 1S -0.11211 -0.02542 -0.03763 -0.02909 0.00807 60 1PX 0.13607 -0.25213 -0.09209 -0.07736 -0.00503 61 1PY 0.31806 0.06791 0.02516 0.10625 -0.02820 62 1PZ -0.12579 0.41599 -0.14578 0.18542 0.00279 26 27 28 29 30 O O O O O Eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 1 1 C 1S -0.03500 -0.03650 -0.02754 -0.00140 -0.01289 2 1PX 0.31244 -0.06509 -0.09149 -0.00014 0.23238 3 1PY -0.20032 0.00079 -0.00338 -0.14224 0.20692 4 1PZ -0.07608 0.00213 -0.29904 -0.00010 -0.08466 5 2 C 1S 0.00810 -0.02631 -0.00528 0.01795 -0.00939 6 1PX 0.20752 -0.07231 0.28910 0.04006 0.03847 7 1PY 0.08502 0.14378 0.02048 0.14441 -0.25280 8 1PZ -0.19454 0.15777 0.24542 -0.01701 -0.06447 9 3 C 1S 0.00808 0.02630 0.00529 0.01795 -0.00939 10 1PX 0.20756 0.07231 -0.28910 0.04026 0.03834 11 1PY -0.08510 0.14380 0.02017 -0.14442 0.25279 12 1PZ -0.19452 -0.15784 -0.24545 -0.01687 -0.06459 13 4 C 1S -0.03501 0.03649 0.02755 -0.00142 -0.01289 14 1PX 0.31241 0.06516 0.09137 -0.00020 0.23245 15 1PY 0.20038 0.00074 -0.00313 0.14224 -0.20688 16 1PZ -0.07607 -0.00215 0.29909 -0.00029 -0.08452 17 5 H 1S -0.03923 -0.04830 -0.26075 -0.06892 0.12683 18 6 H 1S -0.03917 0.04834 0.26069 -0.06903 0.12688 19 7 C 1S 0.01910 0.05093 -0.00573 -0.00600 0.00935 20 1PX -0.17693 0.00376 -0.00842 0.06179 -0.10093 21 1PY 0.09865 0.03898 -0.00349 -0.04066 0.08760 22 1PZ 0.18716 -0.09902 0.02264 -0.03611 0.11915 23 8 H 1S 0.00345 0.09380 -0.01026 -0.02501 0.01167 24 9 C 1S 0.01912 -0.05094 0.00573 -0.00600 0.00935 25 1PX -0.17689 -0.00382 0.00845 0.06177 -0.10090 26 1PY -0.09865 0.03899 -0.00346 0.04067 -0.08759 27 1PZ 0.18721 0.09913 -0.02267 -0.03610 0.11917 28 10 H 1S 0.00344 -0.09383 0.01023 -0.02502 0.01167 29 11 H 1S 0.12242 -0.08940 -0.02976 0.15057 -0.23990 30 12 H 1S 0.12240 0.08933 0.02987 0.15055 -0.23989 31 13 C 1S 0.00276 0.01924 -0.00627 0.00625 -0.00491 32 1PX -0.14107 0.33210 0.22336 -0.01483 -0.00916 33 1PY 0.15117 -0.00023 -0.01898 0.18937 -0.30762 34 1PZ 0.15795 -0.29365 0.27332 -0.00674 0.06323 35 14 H 1S -0.18660 0.27165 -0.23113 -0.05470 0.03995 36 15 H 1S 0.12252 -0.34875 -0.08187 -0.04432 0.12400 37 16 C 1S 0.00278 -0.01924 0.00627 0.00625 -0.00492 38 1PX -0.14094 -0.33211 -0.22335 -0.01472 -0.00923 39 1PY -0.15120 -0.00016 -0.01930 -0.18937 0.30764 40 1PZ 0.15798 0.29369 -0.27334 -0.00649 0.06299 41 17 H 1S -0.18656 -0.27160 0.23114 -0.05487 0.04009 42 18 H 1S 0.12249 0.34883 0.08178 -0.04427 0.12389 43 19 O 1S -0.00974 0.00000 0.00000 0.00264 0.00048 44 1PX 0.16588 0.00004 -0.00008 -0.32335 -0.10955 45 1PY 0.00002 -0.02746 -0.01383 -0.00002 -0.00002 46 1PZ -0.24973 -0.00004 0.00012 0.55119 0.19745 47 20 C 1S -0.00884 -0.02201 -0.00670 -0.00424 0.00164 48 1PX 0.02952 0.01042 0.01211 0.05979 0.03043 49 1PY -0.01344 0.01833 0.00480 0.00329 -0.00688 50 1PZ -0.00329 0.04135 -0.00304 -0.08643 -0.05996 51 21 O 1S 0.00344 -0.00744 -0.00132 -0.00111 0.00402 52 1PX 0.08689 0.01830 0.03969 0.23957 0.19013 53 1PY -0.03149 -0.06219 -0.02199 -0.02102 -0.01116 54 1PZ 0.04313 0.10119 -0.00872 -0.32799 -0.19563 55 22 C 1S -0.00884 0.02201 0.00670 -0.00425 0.00165 56 1PX 0.02951 -0.01043 -0.01209 0.05980 0.03041 57 1PY 0.01345 0.01832 0.00480 -0.00328 0.00689 58 1PZ -0.00329 -0.04136 0.00301 -0.08644 -0.05995 59 23 O 1S 0.00344 0.00744 0.00132 -0.00112 0.00402 60 1PX 0.08686 -0.01830 -0.03960 0.23963 0.19004 61 1PY 0.03151 -0.06221 -0.02199 0.02112 0.01118 62 1PZ 0.04313 -0.10121 0.00860 -0.32800 -0.19564 31 32 33 34 35 O O O O V Eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 -0.03571 1 1 C 1S 0.00195 -0.00345 -0.00341 -0.01023 0.00113 2 1PX -0.05639 0.03239 0.39991 0.27763 -0.27210 3 1PY 0.00497 -0.00478 -0.02763 -0.03932 0.01118 4 1PZ 0.02635 0.01730 -0.22263 -0.07276 0.15373 5 2 C 1S -0.00121 0.00445 0.03192 0.03570 -0.03316 6 1PX -0.03458 0.01224 0.01255 0.36812 -0.12964 7 1PY 0.00034 -0.00328 -0.01789 -0.13620 0.04961 8 1PZ 0.01399 -0.04527 -0.03127 -0.29093 0.08154 9 3 C 1S -0.00121 -0.00445 0.03191 -0.03575 0.03310 10 1PX -0.03456 -0.01226 0.01237 -0.36810 0.12920 11 1PY -0.00032 -0.00331 0.01782 -0.13621 0.04946 12 1PZ 0.01398 0.04529 -0.03118 0.29097 -0.08122 13 4 C 1S 0.00195 0.00345 -0.00341 0.01023 -0.00113 14 1PX -0.05638 -0.03242 0.39983 -0.27775 0.27236 15 1PY -0.00498 -0.00477 0.02765 -0.03940 0.01125 16 1PZ 0.02634 -0.01729 -0.22257 0.07283 -0.15384 17 5 H 1S -0.00089 0.02252 -0.00200 0.05711 -0.01613 18 6 H 1S -0.00089 -0.02254 -0.00199 -0.05711 0.01608 19 7 C 1S 0.05822 0.05143 -0.06791 0.01438 0.09775 20 1PX 0.23252 0.14265 0.34123 -0.19176 -0.31204 21 1PY 0.16668 0.00300 -0.11063 0.00151 0.07237 22 1PZ 0.10271 0.16947 -0.35485 0.19779 0.33908 23 8 H 1S -0.02096 -0.14050 -0.00789 -0.07739 -0.03985 24 9 C 1S 0.05822 -0.05143 -0.06791 -0.01435 -0.09774 25 1PX 0.23255 -0.14268 0.34121 0.19159 0.31182 26 1PY -0.16662 0.00295 0.11061 0.00146 0.07233 27 1PZ 0.10274 -0.16946 -0.35499 -0.19763 -0.33902 28 10 H 1S -0.02097 0.14051 -0.00783 0.07738 0.03991 29 11 H 1S -0.00732 0.00106 0.01003 0.04241 0.01434 30 12 H 1S -0.00730 -0.00102 0.01000 -0.04240 -0.01431 31 13 C 1S 0.01003 -0.00889 0.03027 -0.02162 0.02814 32 1PX 0.03545 -0.02296 0.05916 0.09430 0.03511 33 1PY 0.00598 0.00518 -0.02740 -0.01777 -0.00499 34 1PZ -0.02211 0.00321 0.03466 -0.09926 0.02366 35 14 H 1S 0.02162 -0.00156 -0.00726 0.13003 -0.02618 36 15 H 1S -0.03630 0.01386 -0.01391 -0.17207 0.01529 37 16 C 1S 0.01002 0.00889 0.03027 0.02160 -0.02810 38 1PX 0.03545 0.02295 0.05906 -0.09430 -0.03508 39 1PY -0.00597 0.00514 0.02742 -0.01774 -0.00503 40 1PZ -0.02210 -0.00321 0.03469 0.09927 -0.02362 41 17 H 1S 0.02161 0.00154 -0.00732 -0.13000 0.02624 42 18 H 1S -0.03630 -0.01387 -0.01380 0.17210 -0.01542 43 19 O 1S 0.03639 0.00000 -0.00109 0.00000 0.00000 44 1PX 0.40303 0.00004 0.01530 0.00000 0.00002 45 1PY 0.00006 -0.34883 0.00000 0.04236 0.03785 46 1PZ 0.24761 0.00002 0.06616 -0.00001 -0.00002 47 20 C 1S 0.01781 0.05820 -0.00824 -0.03559 -0.03316 48 1PX -0.08971 -0.08359 0.01195 0.02488 -0.13167 49 1PY -0.00438 -0.00021 0.00390 0.01430 0.01751 50 1PZ -0.04913 -0.06072 -0.00566 0.04261 0.24593 51 21 O 1S 0.01660 0.00244 -0.00076 -0.00223 0.00030 52 1PX 0.38929 0.44633 -0.08846 0.02656 0.12499 53 1PY -0.16031 -0.28486 0.00456 0.01363 -0.00852 54 1PZ 0.30646 0.26136 0.10424 -0.13089 -0.21670 55 22 C 1S 0.01780 -0.05820 -0.00824 0.03560 0.03321 56 1PX -0.08971 0.08360 0.01195 -0.02491 0.13157 57 1PY 0.00435 -0.00018 -0.00390 0.01430 0.01754 58 1PZ -0.04913 0.06071 -0.00566 -0.04261 -0.24592 59 23 O 1S 0.01660 -0.00244 -0.00075 0.00223 -0.00030 60 1PX 0.38927 -0.44625 -0.08849 -0.02647 -0.12491 61 1PY 0.16042 -0.28500 -0.00458 0.01363 -0.00855 62 1PZ 0.30639 -0.26135 0.10432 0.13085 0.21667 36 37 38 39 40 V V V V V Eigenvalues -- -0.02014 0.02872 0.05602 0.06850 0.06914 1 1 C 1S -0.00901 0.02286 0.00114 0.04688 -0.00051 2 1PX -0.25110 -0.35216 -0.05171 -0.33393 -0.01782 3 1PY 0.03404 0.00077 0.00898 -0.01381 0.00265 4 1PZ 0.13518 0.19164 0.01826 0.15840 0.00100 5 2 C 1S 0.08543 0.03089 -0.00084 0.03010 -0.00235 6 1PX 0.42616 0.12212 0.07095 0.23101 0.02069 7 1PY -0.15864 -0.05580 -0.01549 -0.11062 -0.00691 8 1PZ -0.33602 -0.12562 -0.05192 -0.21727 -0.01589 9 3 C 1S 0.08549 -0.03091 -0.00084 -0.03013 -0.00232 10 1PX 0.42621 -0.12212 0.07091 -0.23102 0.02096 11 1PY 0.15866 -0.05579 0.01547 -0.11060 0.00704 12 1PZ -0.33611 0.12567 -0.05187 0.21734 -0.01613 13 4 C 1S -0.00901 -0.02287 0.00112 -0.04688 -0.00046 14 1PX -0.25079 0.35220 -0.05159 0.33395 -0.01820 15 1PY -0.03405 0.00082 -0.00899 -0.01378 -0.00264 16 1PZ 0.13502 -0.19162 0.01821 -0.15839 0.00118 17 5 H 1S 0.04489 0.00455 -0.00359 -0.00659 0.00196 18 6 H 1S 0.04489 -0.00455 -0.00358 0.00658 0.00195 19 7 C 1S -0.02580 0.06902 -0.02630 -0.13389 -0.16086 20 1PX 0.14398 -0.09917 0.12643 0.18427 -0.22032 21 1PY -0.01990 0.03486 -0.02955 -0.08040 -0.11439 22 1PZ -0.12859 0.11950 -0.09083 -0.24266 -0.14232 23 8 H 1S -0.07336 -0.10225 0.04801 0.08525 0.03154 24 9 C 1S -0.02589 -0.06901 -0.02627 0.13371 -0.16103 25 1PX 0.14425 0.09912 0.12647 -0.18449 -0.22018 26 1PY 0.01997 0.03486 0.02949 -0.08026 0.11441 27 1PZ -0.12895 -0.11949 -0.09083 0.24264 -0.14259 28 10 H 1S -0.07331 0.10223 0.04797 -0.08514 0.03165 29 11 H 1S -0.02288 -0.00251 -0.00068 -0.04846 0.00827 30 12 H 1S -0.02287 0.00251 -0.00066 0.04848 0.00821 31 13 C 1S -0.02801 0.02409 0.00612 -0.00622 -0.01002 32 1PX -0.02258 0.03716 0.01892 -0.01231 0.00860 33 1PY -0.01574 -0.04725 -0.00832 -0.08041 0.00215 34 1PZ -0.03323 0.04864 0.00339 0.04643 -0.00748 35 14 H 1S -0.05951 0.01271 -0.01089 0.04331 -0.01161 36 15 H 1S 0.12570 -0.05688 0.02051 -0.09207 0.02701 37 16 C 1S -0.02803 -0.02409 0.00611 0.00620 -0.01002 38 1PX -0.02263 -0.03713 0.01890 0.01235 0.00859 39 1PY 0.01568 -0.04727 0.00830 -0.08042 -0.00206 40 1PZ -0.03324 -0.04860 0.00336 -0.04640 -0.00744 41 17 H 1S -0.05948 -0.01269 -0.01090 -0.04329 -0.01156 42 18 H 1S 0.12571 0.05687 0.02054 0.09209 0.02690 43 19 O 1S 0.00237 0.00000 -0.00871 -0.00011 -0.17393 44 1PX -0.05824 -0.00002 0.17614 0.00024 0.39079 45 1PY 0.00001 0.03611 -0.00001 -0.06555 0.00011 46 1PZ 0.05366 0.00000 -0.23455 0.00019 0.26301 47 20 C 1S -0.02235 -0.03875 -0.00605 0.08127 0.40356 48 1PX 0.07194 0.24622 -0.27664 -0.17879 0.02958 49 1PY 0.00398 0.01012 -0.00437 -0.02876 -0.20628 50 1PZ -0.07199 -0.33080 0.46835 0.18959 0.01558 51 21 O 1S 0.00075 0.00114 0.00031 -0.00244 -0.03517 52 1PX -0.05793 -0.16719 0.18110 0.10129 0.03475 53 1PY -0.00466 -0.00640 0.00068 0.01532 0.23096 54 1PZ 0.06874 0.23057 -0.29670 -0.11508 0.02282 55 22 C 1S -0.02233 0.03875 -0.00613 -0.08082 0.40367 56 1PX 0.07209 -0.24620 -0.27658 0.17893 0.02929 57 1PY -0.00395 0.01005 0.00427 -0.02845 0.20631 58 1PZ -0.07225 0.33076 0.46838 -0.18964 0.01580 59 23 O 1S 0.00075 -0.00114 0.00031 0.00240 -0.03518 60 1PX -0.05805 0.16717 0.18107 -0.10131 0.03496 61 1PY 0.00463 -0.00635 -0.00062 0.01503 -0.23097 62 1PZ 0.06895 -0.23054 -0.29671 0.11515 0.02269 41 42 43 44 45 V V V V V Eigenvalues -- 0.09390 0.10660 0.11414 0.11629 0.11754 1 1 C 1S 0.00797 -0.01831 0.08615 0.00868 -0.04596 2 1PX -0.02363 -0.00561 0.02954 -0.04737 0.00942 3 1PY 0.00049 -0.01019 0.06773 0.17696 -0.03051 4 1PZ 0.00959 0.00722 0.08916 0.00594 0.08986 5 2 C 1S -0.00266 0.02085 -0.21931 0.08258 -0.00340 6 1PX 0.02854 -0.00089 0.23341 0.07694 0.14458 7 1PY -0.00679 -0.02276 0.11638 0.23624 -0.06372 8 1PZ -0.01884 -0.01605 0.19724 -0.09407 0.04201 9 3 C 1S 0.00265 0.02084 -0.21925 -0.08260 -0.00366 10 1PX -0.02851 -0.00084 0.23347 -0.07725 0.14439 11 1PY -0.00679 0.02276 -0.11630 0.23604 0.06434 12 1PZ 0.01884 -0.01610 0.19723 0.09397 0.04224 13 4 C 1S -0.00797 -0.01829 0.08616 -0.00854 -0.04594 14 1PX 0.02363 -0.00567 0.02951 0.04732 0.00952 15 1PY 0.00050 0.01019 -0.06774 0.17689 0.03098 16 1PZ -0.00958 0.00724 0.08920 -0.00612 0.08984 17 5 H 1S -0.00304 0.02115 -0.21327 -0.08851 -0.01808 18 6 H 1S 0.00303 0.02114 -0.21330 0.08842 -0.01790 19 7 C 1S 0.30392 0.03627 -0.00521 -0.02978 -0.02361 20 1PX 0.35635 0.24671 0.01716 0.01890 -0.03747 21 1PY 0.10834 0.02815 -0.00634 0.02295 -0.02174 22 1PZ 0.00085 0.24849 0.05274 -0.02965 -0.05431 23 8 H 1S -0.23146 0.24598 0.04824 0.00333 -0.03910 24 9 C 1S -0.30393 0.03626 -0.00519 0.02983 -0.02352 25 1PX -0.35631 0.24688 0.01721 -0.01878 -0.03750 26 1PY 0.10829 -0.02803 0.00636 0.02290 0.02178 27 1PZ -0.00079 0.24842 0.05273 0.02982 -0.05419 28 10 H 1S 0.23154 0.24601 0.04823 -0.00319 -0.03910 29 11 H 1S -0.01045 0.00049 0.06394 0.34279 0.05249 30 12 H 1S 0.01046 0.00050 0.06411 -0.34296 0.05162 31 13 C 1S -0.02136 -0.01284 0.06758 0.14664 -0.03398 32 1PX -0.00822 -0.06812 0.41744 -0.00260 -0.14584 33 1PY 0.01119 0.01247 -0.06823 0.47108 0.01232 34 1PZ 0.01012 0.06061 0.15753 0.06971 0.41817 35 14 H 1S 0.01544 0.07101 0.05138 0.11002 0.42633 36 15 H 1S 0.00876 -0.07196 0.23578 0.00460 -0.25183 37 16 C 1S 0.02135 -0.01284 0.06769 -0.14656 -0.03439 38 1PX 0.00823 -0.06813 0.41745 0.00296 -0.14588 39 1PY 0.01119 -0.01249 0.06821 0.47110 -0.01106 40 1PZ -0.01008 0.06062 0.15753 -0.07083 0.41806 41 17 H 1S -0.01541 0.07102 0.05146 -0.11106 0.42610 42 18 H 1S -0.00875 -0.07198 0.23576 -0.00381 -0.25193 43 19 O 1S 0.00000 -0.14274 -0.00731 -0.00003 0.02257 44 1PX -0.00002 0.17772 0.00099 0.00004 -0.02511 45 1PY 0.24050 0.00002 0.00000 -0.00152 -0.00002 46 1PZ -0.00002 0.14263 0.01598 0.00003 -0.01964 47 20 C 1S -0.33787 -0.08062 -0.01512 0.00983 0.02484 48 1PX 0.09153 0.37999 0.04122 -0.01169 -0.06832 49 1PY 0.10632 -0.18526 -0.01032 0.00130 0.03225 50 1PZ 0.17238 0.20001 -0.00477 0.00578 -0.03704 51 21 O 1S 0.01778 0.00164 0.00086 -0.00073 -0.00203 52 1PX -0.04992 -0.15093 -0.01775 0.00509 0.02928 53 1PY -0.09079 0.06599 0.00038 0.00513 -0.00477 54 1PZ -0.09339 -0.07205 0.00496 -0.00072 0.01534 55 22 C 1S 0.33784 -0.08065 -0.01514 -0.00991 0.02479 56 1PX -0.09160 0.37993 0.04122 0.01188 -0.06826 57 1PY 0.10629 0.18537 0.01033 0.00139 -0.03228 58 1PZ -0.17229 0.20003 -0.00476 -0.00568 -0.03706 59 23 O 1S -0.01778 0.00164 0.00086 0.00074 -0.00203 60 1PX 0.04996 -0.15091 -0.01776 -0.00517 0.02925 61 1PY -0.09076 -0.06603 -0.00038 0.00512 0.00480 62 1PZ 0.09333 -0.07207 0.00495 0.00068 0.01534 46 47 48 49 50 V V V V V Eigenvalues -- 0.12818 0.13413 0.13822 0.14165 0.14322 1 1 C 1S -0.29760 -0.01705 -0.06458 -0.23278 -0.16976 2 1PX -0.00383 -0.14584 -0.00118 0.01047 0.05103 3 1PY -0.06578 0.01275 0.05939 0.29242 -0.13731 4 1PZ 0.01491 -0.28643 0.02677 0.08124 0.09266 5 2 C 1S 0.31780 -0.32367 0.01155 0.02573 0.17224 6 1PX -0.07290 -0.04998 0.06695 0.16356 -0.06702 7 1PY -0.05257 -0.15828 0.03700 0.19407 -0.16091 8 1PZ 0.02257 -0.08667 0.03507 0.15386 0.09526 9 3 C 1S -0.31761 -0.32384 -0.01151 -0.02577 0.17226 10 1PX 0.07296 -0.04993 -0.06698 -0.16365 -0.06703 11 1PY -0.05267 0.15819 0.03699 0.19405 0.16083 12 1PZ -0.02248 -0.08668 -0.03508 -0.15394 0.09522 13 4 C 1S 0.29760 -0.01696 0.06455 0.23267 -0.16984 14 1PX 0.00394 -0.14579 0.00118 -0.01060 0.05096 15 1PY -0.06577 -0.01298 0.05941 0.29247 0.13722 16 1PZ -0.01473 -0.28641 -0.02677 -0.08145 0.09265 17 5 H 1S 0.29776 0.28586 0.00646 -0.01221 0.11903 18 6 H 1S -0.29791 0.28570 -0.00645 0.01242 0.11901 19 7 C 1S 0.00509 -0.02789 -0.33783 0.09644 -0.13702 20 1PX 0.04595 -0.00359 0.12598 -0.06053 0.03527 21 1PY -0.02535 -0.02346 0.49801 -0.11210 -0.12853 22 1PZ -0.02693 0.03242 0.13164 -0.06561 0.06994 23 8 H 1S 0.00280 0.05057 0.13004 -0.07328 0.21706 24 9 C 1S -0.00505 -0.02784 0.33779 -0.09648 -0.13702 25 1PX -0.04594 -0.00365 -0.12607 0.06056 0.03529 26 1PY -0.02539 0.02348 0.49800 -0.11204 0.12855 27 1PZ 0.02692 0.03240 -0.13172 0.06565 0.06993 28 10 H 1S -0.00286 0.05051 -0.12997 0.07334 0.21708 29 11 H 1S 0.20603 0.40138 0.05757 0.19118 0.02427 30 12 H 1S -0.20628 0.40126 -0.05756 -0.19105 0.02438 31 13 C 1S 0.25544 0.01203 -0.07311 -0.24852 -0.27409 32 1PX 0.15444 0.05704 -0.04911 -0.22186 0.08777 33 1PY -0.10589 -0.03810 -0.09548 -0.26579 0.18517 34 1PZ 0.01154 0.04342 -0.05622 -0.04745 -0.05744 35 14 H 1S -0.22644 0.01122 -0.01761 0.06135 0.17749 36 15 H 1S -0.10089 0.01622 0.00361 -0.05041 0.31390 37 16 C 1S -0.25544 0.01176 0.07309 0.24842 -0.27416 38 1PX -0.15436 0.05683 0.04913 0.22201 0.08776 39 1PY -0.10599 0.03826 -0.09545 -0.26573 -0.18508 40 1PZ -0.01157 0.04343 0.05623 0.04753 -0.05738 41 17 H 1S 0.22637 0.01142 0.01762 -0.06123 0.17755 42 18 H 1S 0.10094 0.01622 -0.00362 0.05049 0.31385 43 19 O 1S -0.00001 0.01161 0.00000 0.00001 0.03603 44 1PX 0.00001 -0.01742 -0.00002 0.00000 -0.03843 45 1PY -0.00319 0.00000 0.16684 -0.04020 -0.00002 46 1PZ 0.00000 -0.00915 -0.00001 0.00000 -0.02453 47 20 C 1S -0.00698 -0.00576 -0.04754 0.02338 -0.00199 48 1PX -0.00753 -0.01680 -0.01461 -0.00427 -0.09057 49 1PY -0.00570 0.01717 0.14973 -0.03355 0.04260 50 1PZ 0.01997 -0.02281 -0.02753 0.00416 -0.06699 51 21 O 1S 0.00226 -0.00066 -0.02490 0.00458 0.00440 52 1PX -0.00113 0.00932 0.05762 -0.00885 0.02407 53 1PY -0.00592 -0.00791 0.05394 -0.00727 -0.03323 54 1PZ -0.01238 0.00726 0.04465 -0.00898 0.01921 55 22 C 1S 0.00698 -0.00575 0.04755 -0.02338 -0.00201 56 1PX 0.00756 -0.01680 0.01452 0.00424 -0.09056 57 1PY -0.00568 -0.01718 0.14972 -0.03356 -0.04264 58 1PZ -0.01994 -0.02281 0.02754 -0.00419 -0.06697 59 23 O 1S -0.00226 -0.00066 0.02490 -0.00458 0.00440 60 1PX 0.00113 0.00932 -0.05762 0.00887 0.02406 61 1PY -0.00592 0.00791 0.05392 -0.00726 0.03325 62 1PZ 0.01237 0.00726 -0.04466 0.00899 0.01920 51 52 53 54 55 V V V V V Eigenvalues -- 0.14626 0.15075 0.15206 0.15540 0.15826 1 1 C 1S 0.09557 -0.13816 0.05870 0.06668 0.01865 2 1PX -0.03138 -0.06031 0.05194 0.02407 0.14245 3 1PY 0.07883 -0.02603 -0.02429 -0.00459 0.06257 4 1PZ -0.02596 -0.07640 -0.08866 0.05214 0.27088 5 2 C 1S -0.03271 0.05738 0.02949 -0.03399 0.00099 6 1PX 0.05639 -0.00237 -0.19693 0.03785 -0.02782 7 1PY 0.10352 -0.05907 0.00136 0.00516 -0.39157 8 1PZ -0.10290 0.01803 -0.04621 -0.00671 0.10514 9 3 C 1S -0.03279 -0.05739 -0.02953 0.03397 0.00100 10 1PX 0.05656 0.00236 0.19692 -0.03785 -0.02791 11 1PY -0.10355 -0.05906 0.00136 0.00513 0.39159 12 1PZ -0.10283 -0.01797 0.04621 0.00667 0.10491 13 4 C 1S 0.09564 0.13812 -0.05874 -0.06664 0.01873 14 1PX -0.03136 0.06031 -0.05200 -0.02407 0.14245 15 1PY -0.07883 -0.02595 -0.02421 -0.00465 -0.06240 16 1PZ -0.02585 0.07638 0.08853 -0.05214 0.27098 17 5 H 1S -0.08073 0.19570 0.00384 -0.09411 -0.27060 18 6 H 1S -0.08084 -0.19564 -0.00366 0.09407 -0.27069 19 7 C 1S -0.25278 0.00304 -0.00181 0.03927 -0.01268 20 1PX 0.03410 -0.10024 -0.07762 -0.19950 0.00631 21 1PY -0.25071 0.11025 0.12299 0.20309 -0.00892 22 1PZ 0.13506 -0.15857 -0.08578 -0.31309 0.00201 23 8 H 1S 0.41549 -0.16741 -0.13040 -0.37850 0.02291 24 9 C 1S -0.25280 -0.00293 0.00191 -0.03932 -0.01270 25 1PX 0.03414 0.10022 0.07758 0.19949 0.00635 26 1PY 0.25074 0.11020 0.12292 0.20324 0.00893 27 1PZ 0.13504 0.15847 0.08569 0.31304 0.00204 28 10 H 1S 0.41554 0.16721 0.13021 0.37858 0.02297 29 11 H 1S -0.08299 -0.01114 0.00346 -0.01660 0.32414 30 12 H 1S -0.08303 0.01117 -0.00350 0.01659 0.32417 31 13 C 1S 0.12143 -0.23786 0.09414 0.10669 0.05257 32 1PX -0.07448 0.27782 -0.18699 -0.03008 -0.10725 33 1PY -0.07677 0.04569 -0.11868 0.02564 -0.06974 34 1PZ 0.01597 0.16473 0.40789 -0.22143 -0.11723 35 14 H 1S -0.10754 0.27689 0.21668 -0.23784 -0.13136 36 15 H 1S -0.15531 0.31579 -0.34752 -0.01672 -0.08694 37 16 C 1S 0.12151 0.23782 -0.09425 -0.10663 0.05254 38 1PX -0.07459 -0.27780 0.18709 0.03006 -0.10716 39 1PY 0.07667 0.04550 -0.11878 0.02574 0.06966 40 1PZ 0.01564 -0.16476 -0.40777 0.22139 -0.11743 41 17 H 1S -0.10779 -0.27691 -0.21650 0.23775 -0.13149 42 18 H 1S -0.15529 -0.31569 0.34764 0.01666 -0.08676 43 19 O 1S 0.06394 -0.00001 -0.00001 0.00001 0.00198 44 1PX -0.07040 0.00001 0.00001 -0.00001 -0.00126 45 1PY -0.00002 0.01404 0.03391 0.04453 0.00000 46 1PZ -0.03098 0.00000 0.00000 0.00000 -0.00140 47 20 C 1S 0.00902 0.05912 0.02867 0.10227 0.00119 48 1PX -0.15668 -0.04623 -0.03258 -0.08729 -0.00681 49 1PY 0.07619 0.03649 0.04106 0.07999 0.00281 50 1PZ -0.14376 -0.00583 -0.01015 -0.01544 -0.00086 51 21 O 1S 0.00695 -0.01364 -0.01024 -0.02546 -0.00034 52 1PX 0.04036 0.04004 0.02961 0.07403 0.00387 53 1PY -0.05455 0.03908 0.02688 0.07141 -0.00133 54 1PZ 0.04780 0.01330 0.01315 0.02844 0.00067 55 22 C 1S 0.00898 -0.05912 -0.02867 -0.10226 0.00118 56 1PX -0.15666 0.04627 0.03263 0.08723 -0.00680 57 1PY -0.07625 0.03653 0.04109 0.08000 -0.00281 58 1PZ -0.14372 0.00588 0.01019 0.01540 -0.00086 59 23 O 1S 0.00696 0.01363 0.01024 0.02546 -0.00033 60 1PX 0.04034 -0.04006 -0.02963 -0.07404 0.00386 61 1PY 0.05457 0.03905 0.02685 0.07140 0.00133 62 1PZ 0.04778 -0.01332 -0.01316 -0.02843 0.00067 56 57 58 59 60 V V V V V Eigenvalues -- 0.16197 0.17502 0.18343 0.19151 0.19771 1 1 C 1S -0.21419 -0.27406 -0.13020 0.15662 0.00955 2 1PX -0.09213 -0.01922 -0.10913 -0.19581 -0.00804 3 1PY -0.09844 -0.25681 0.47654 -0.24811 -0.01244 4 1PZ -0.04852 0.05064 -0.28143 -0.35540 -0.00915 5 2 C 1S -0.13116 0.07562 -0.18158 -0.11218 0.00151 6 1PX 0.18100 0.21852 -0.12795 0.02043 0.00034 7 1PY -0.12762 -0.01945 -0.07982 0.31618 0.01812 8 1PZ 0.25444 0.32598 -0.23234 -0.12001 -0.00833 9 3 C 1S 0.13115 0.07557 0.18163 0.11218 -0.00151 10 1PX -0.18091 0.21849 0.12800 -0.02055 -0.00034 11 1PY -0.12789 0.01967 -0.07970 0.31623 0.01814 12 1PZ -0.25440 0.32597 0.23249 0.11988 0.00832 13 4 C 1S 0.21417 -0.27414 0.13012 -0.15662 -0.00955 14 1PX 0.09212 -0.01937 0.10898 0.19587 0.00804 15 1PY -0.09836 0.25669 0.47677 -0.24791 -0.01243 16 1PZ 0.04849 0.05047 0.28127 0.35552 0.00916 17 5 H 1S 0.26479 0.26518 0.09674 0.24166 0.00532 18 6 H 1S -0.26470 0.26524 -0.09667 -0.24166 -0.00532 19 7 C 1S 0.00099 -0.00948 -0.00052 0.00997 0.02565 20 1PX -0.02436 -0.00076 -0.00200 -0.01024 -0.03099 21 1PY 0.00967 -0.01051 0.00231 0.00215 -0.26424 22 1PZ 0.00567 0.00099 0.01843 0.00449 0.01087 23 8 H 1S -0.00854 0.02395 0.00136 -0.01037 0.07846 24 9 C 1S -0.00100 -0.00948 0.00053 -0.00997 -0.02565 25 1PX 0.02436 -0.00078 0.00199 0.01024 0.03105 26 1PY 0.00969 0.01051 0.00230 0.00215 -0.26424 27 1PZ -0.00567 0.00100 -0.01843 -0.00449 -0.01082 28 10 H 1S 0.00857 0.02395 -0.00136 0.01037 -0.07846 29 11 H 1S -0.18714 -0.03239 -0.16068 0.15237 0.01489 30 12 H 1S 0.18706 -0.03241 0.16063 -0.15237 -0.01489 31 13 C 1S 0.03374 0.21456 0.09262 -0.07530 -0.00424 32 1PX -0.28319 0.03742 0.04939 -0.08338 0.00329 33 1PY 0.31112 -0.16771 -0.00470 -0.10351 -0.00568 34 1PZ -0.03562 -0.02163 -0.04284 -0.11585 -0.00180 35 14 H 1S 0.04301 -0.17416 -0.07959 -0.04738 0.00299 36 15 H 1S -0.12260 -0.13135 -0.01493 -0.00054 0.00338 37 16 C 1S -0.03372 0.21457 -0.09258 0.07531 0.00423 38 1PX 0.28306 0.03733 -0.04936 0.08343 -0.00329 39 1PY 0.31127 0.16771 -0.00468 -0.10344 -0.00568 40 1PZ 0.03555 -0.02173 0.04283 0.11588 0.00180 41 17 H 1S -0.04298 -0.17418 0.07955 0.04738 -0.00298 42 18 H 1S 0.12258 -0.13134 0.01492 0.00052 -0.00338 43 19 O 1S 0.00000 0.00136 0.00000 0.00000 0.00000 44 1PX 0.00000 -0.00230 0.00000 0.00000 -0.00008 45 1PY 0.00893 0.00000 0.00805 -0.02208 0.50133 46 1PZ 0.00000 -0.00172 0.00000 0.00000 -0.00001 47 20 C 1S 0.00422 0.00390 -0.00467 0.00127 -0.05422 48 1PX -0.00135 -0.00173 0.00105 0.01120 -0.23409 49 1PY 0.01310 0.00729 0.00774 -0.02036 0.41582 50 1PZ -0.00572 -0.00352 -0.00100 0.00358 -0.16452 51 21 O 1S -0.00384 -0.00219 -0.00140 0.00292 -0.04629 52 1PX 0.00833 0.00437 0.00328 -0.00887 0.14836 53 1PY 0.00810 0.00506 0.00159 -0.00492 0.06229 54 1PZ 0.00413 0.00275 0.00030 -0.00435 0.09872 55 22 C 1S -0.00421 0.00390 0.00467 -0.00127 0.05423 56 1PX 0.00133 -0.00172 -0.00104 -0.01119 0.23399 57 1PY 0.01310 -0.00730 0.00774 -0.02036 0.41589 58 1PZ 0.00571 -0.00352 0.00100 -0.00358 0.16450 59 23 O 1S 0.00384 -0.00219 0.00140 -0.00292 0.04628 60 1PX -0.00832 0.00437 -0.00328 0.00888 -0.14837 61 1PY 0.00810 -0.00506 0.00159 -0.00491 0.06222 62 1PZ -0.00413 0.00275 -0.00030 0.00435 -0.09871 61 62 V V Eigenvalues -- 0.22912 0.23248 1 1 C 1S 0.00361 0.00198 2 1PX 0.00136 -0.00347 3 1PY 0.00177 -0.00161 4 1PZ 0.00011 0.00224 5 2 C 1S 0.00141 0.00131 6 1PX -0.00782 -0.00632 7 1PY 0.00164 0.00472 8 1PZ -0.00330 0.00014 9 3 C 1S 0.00141 -0.00130 10 1PX -0.00783 0.00632 11 1PY -0.00165 0.00472 12 1PZ -0.00330 -0.00014 13 4 C 1S 0.00362 -0.00198 14 1PX 0.00137 0.00347 15 1PY -0.00177 -0.00161 16 1PZ 0.00010 -0.00224 17 5 H 1S -0.00533 -0.00341 18 6 H 1S -0.00532 0.00340 19 7 C 1S 0.04545 0.09726 20 1PX 0.07411 0.08976 21 1PY -0.01573 -0.04548 22 1PZ 0.05508 0.06545 23 8 H 1S 0.01711 0.00898 24 9 C 1S 0.04546 -0.09725 25 1PX 0.07412 -0.08975 26 1PY 0.01577 -0.04551 27 1PZ 0.05509 -0.06543 28 10 H 1S 0.01712 -0.00898 29 11 H 1S -0.00568 0.00499 30 12 H 1S -0.00568 -0.00499 31 13 C 1S -0.00266 -0.00004 32 1PX 0.00038 -0.00061 33 1PY 0.00290 -0.00271 34 1PZ -0.00278 0.00272 35 14 H 1S 0.00086 0.00021 36 15 H 1S 0.00237 -0.00105 37 16 C 1S -0.00266 0.00004 38 1PX 0.00038 0.00061 39 1PY -0.00290 -0.00271 40 1PZ -0.00278 -0.00272 41 17 H 1S 0.00086 -0.00021 42 18 H 1S 0.00237 0.00104 43 19 O 1S 0.04030 0.00000 44 1PX -0.14881 0.00003 45 1PY -0.00002 -0.23551 46 1PZ -0.09601 0.00000 47 20 C 1S 0.15023 0.20799 48 1PX 0.18188 0.32260 49 1PY 0.45006 0.27002 50 1PZ 0.11108 0.20655 51 21 O 1S -0.14446 -0.13585 52 1PX 0.17418 0.11442 53 1PY 0.37191 0.38584 54 1PZ 0.10983 0.07002 55 22 C 1S 0.15025 -0.20798 56 1PX 0.18204 -0.32266 57 1PY -0.45005 0.26987 58 1PZ 0.11110 -0.20654 59 23 O 1S -0.14448 0.13584 60 1PX 0.17431 -0.11451 61 1PY -0.37191 0.38576 62 1PZ 0.10985 -0.07002 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.22425 2 1PX 0.01295 1.01844 3 1PY 0.04035 0.00536 0.94649 4 1PZ 0.06556 0.00480 0.03707 0.96117 5 2 C 1S 0.28050 -0.12420 0.21697 -0.41437 1.24654 6 1PX 0.13413 0.42402 0.06351 -0.39449 0.00609 7 1PY -0.22483 0.00730 -0.03362 0.35811 0.05443 8 1PZ 0.40217 -0.49182 0.34321 -0.24277 -0.02614 9 3 C 1S -0.01070 0.01326 0.03011 -0.00742 -0.03502 10 1PX -0.00169 0.01123 0.00955 -0.01688 -0.02151 11 1PY -0.01393 0.00698 0.01938 -0.02824 -0.02967 12 1PZ -0.02772 -0.00028 0.05330 0.01810 0.02532 13 4 C 1S 0.28093 -0.02569 -0.47758 0.01416 -0.01070 14 1PX -0.02582 0.53168 0.01391 -0.21882 0.01327 15 1PY 0.47758 -0.01363 -0.64579 0.01111 -0.03011 16 1PZ 0.01396 -0.21879 -0.01083 0.23116 -0.00740 17 5 H 1S 0.56116 0.36526 0.39995 0.57782 -0.04841 18 6 H 1S -0.04553 0.01245 0.06683 -0.00538 0.04240 19 7 C 1S -0.00348 -0.00227 -0.00176 0.00268 0.03441 20 1PX 0.00676 -0.02382 0.00486 -0.00297 -0.10370 21 1PY -0.00318 -0.01313 0.00177 0.01101 0.02637 22 1PZ -0.00731 0.04941 -0.01092 -0.01463 0.10201 23 8 H 1S 0.00654 -0.05506 0.00782 0.02679 -0.00258 24 9 C 1S -0.00593 -0.05214 0.00694 0.03149 -0.00722 25 1PX 0.01097 0.17456 -0.01999 -0.10338 0.02204 26 1PY 0.00104 0.03357 -0.00464 -0.01826 0.00032 27 1PZ -0.00896 -0.18605 0.01667 0.10776 -0.02401 28 10 H 1S 0.00112 0.02099 -0.00343 -0.01026 0.01224 29 11 H 1S 0.04802 -0.00737 -0.07436 0.00248 0.01449 30 12 H 1S -0.04539 0.00689 -0.02888 0.06577 0.55088 31 13 C 1S -0.02062 0.01636 0.00825 0.00586 -0.00456 32 1PX -0.01560 0.02575 0.01799 -0.00833 0.00284 33 1PY -0.01003 -0.03392 -0.00689 0.03686 -0.02258 34 1PZ -0.00906 0.03203 0.00642 -0.01384 -0.00068 35 14 H 1S 0.00256 -0.00646 0.00009 0.00332 0.02722 36 15 H 1S 0.00579 -0.00423 -0.00349 -0.00228 0.01704 37 16 C 1S -0.01144 0.01380 -0.00978 0.02488 0.22909 38 1PX -0.01996 -0.01930 -0.01555 0.05819 0.36741 39 1PY -0.00985 0.01841 -0.00271 0.01888 0.16897 40 1PZ -0.02220 0.00593 -0.02238 0.02756 0.25586 41 17 H 1S 0.04251 -0.05864 0.03470 -0.03024 -0.03041 42 18 H 1S 0.00201 0.08195 -0.00516 -0.05193 -0.02598 43 19 O 1S -0.00121 -0.00448 0.00020 0.00143 0.00064 44 1PX 0.00264 0.00057 0.00117 0.00467 0.00304 45 1PY -0.00031 0.01190 -0.00152 -0.00816 0.00483 46 1PZ -0.00050 0.01169 -0.00328 -0.00925 -0.00639 47 20 C 1S 0.00014 -0.00615 0.00251 0.00615 -0.00686 48 1PX -0.00264 -0.00200 -0.00289 -0.00533 -0.00273 49 1PY -0.00065 0.00040 0.00180 -0.00077 0.00387 50 1PZ 0.00799 0.04321 0.00036 -0.01602 0.01375 51 21 O 1S -0.00080 -0.00158 -0.00078 -0.00050 -0.00146 52 1PX 0.00342 0.00755 0.00184 0.00450 0.01888 53 1PY 0.00219 0.00359 0.00160 0.00079 -0.00013 54 1PZ -0.00599 -0.03058 0.00043 0.00833 -0.02177 55 22 C 1S 0.00057 0.00757 -0.00065 -0.00365 0.00513 56 1PX 0.00084 0.01730 -0.00219 -0.00895 0.00061 57 1PY 0.00141 0.00897 -0.00131 -0.00437 0.00221 58 1PZ -0.00068 -0.02930 0.00288 0.01538 -0.01054 59 23 O 1S 0.00021 0.00028 -0.00026 -0.00021 -0.00003 60 1PX -0.00227 -0.02547 0.00373 0.01444 -0.00224 61 1PY 0.00007 -0.00458 -0.00083 0.00179 -0.00053 62 1PZ 0.00233 0.04278 -0.00480 -0.02437 0.00900 6 7 8 9 10 6 1PX 0.92120 7 1PY 0.01772 0.99817 8 1PZ 0.02098 -0.00974 0.91752 9 3 C 1S -0.02154 0.02968 0.02533 1.24654 10 1PX -0.20614 0.06135 0.11756 0.00612 0.92124 11 1PY -0.06138 0.03405 0.05060 -0.05443 -0.01773 12 1PZ 0.11757 -0.05062 -0.12266 -0.02613 0.02097 13 4 C 1S -0.00170 0.01391 -0.02773 0.28050 0.13401 14 1PX 0.01125 -0.00698 -0.00027 -0.12408 0.42410 15 1PY -0.00957 0.01936 -0.05329 -0.21717 -0.06349 16 1PZ -0.01689 0.02823 0.01811 -0.41430 -0.39429 17 5 H 1S -0.02377 0.03851 -0.05524 0.04240 0.00284 18 6 H 1S 0.00286 -0.02583 0.07594 -0.04841 -0.02374 19 7 C 1S 0.12186 -0.05575 -0.09644 -0.00722 -0.01524 20 1PX -0.28742 0.12306 0.23950 0.02205 0.03537 21 1PY 0.08190 -0.01742 -0.06387 -0.00032 0.01378 22 1PZ 0.28555 -0.10903 -0.21285 -0.02402 -0.04965 23 8 H 1S -0.00266 0.00425 -0.00280 0.01225 0.04644 24 9 C 1S -0.01525 0.01088 0.01316 0.03443 0.12187 25 1PX 0.03537 -0.00939 -0.02634 -0.10372 -0.28733 26 1PY -0.01379 0.00874 0.01098 -0.02638 -0.08189 27 1PZ -0.04966 0.01438 0.03407 0.10207 0.28561 28 10 H 1S 0.04643 -0.01972 -0.03429 -0.00258 -0.00266 29 11 H 1S 0.01644 -0.01351 -0.01823 0.55087 0.10206 30 12 H 1S 0.10181 0.79203 -0.06987 0.01449 0.01642 31 13 C 1S 0.01526 0.00988 0.00767 0.22909 -0.29219 32 1PX 0.02370 -0.01923 -0.00995 0.36745 -0.28991 33 1PY 0.04240 0.01899 0.01985 -0.16872 0.24167 34 1PZ 0.00265 -0.00950 0.00217 0.25596 -0.33945 35 14 H 1S -0.01631 -0.02229 -0.03133 -0.03041 0.03949 36 15 H 1S -0.06778 -0.00087 0.00413 -0.02598 -0.00173 37 16 C 1S -0.29213 -0.18912 -0.23644 -0.00456 0.01526 38 1PX -0.28974 -0.27329 -0.37308 0.00283 0.02370 39 1PY -0.24191 -0.01106 -0.14284 0.02258 -0.04239 40 1PZ -0.33928 -0.17382 -0.11642 -0.00069 0.00264 41 17 H 1S 0.03949 0.02174 0.01485 0.02723 -0.01633 42 18 H 1S -0.00176 0.03212 0.05255 0.01703 -0.06778 43 19 O 1S 0.00202 -0.00035 -0.00122 0.00064 0.00201 44 1PX 0.01514 -0.00682 -0.01031 0.00304 0.01515 45 1PY 0.01460 -0.00463 -0.01044 -0.00483 -0.01458 46 1PZ -0.02649 0.00847 0.01757 -0.00639 -0.02649 47 20 C 1S -0.01569 0.00437 0.01138 0.00512 0.01910 48 1PX -0.02978 0.00904 0.01502 0.00062 -0.00047 49 1PY 0.01445 -0.00086 -0.00679 -0.00221 -0.00677 50 1PZ 0.06874 -0.02042 -0.03934 -0.01054 -0.03701 51 21 O 1S -0.00139 -0.00169 0.00075 -0.00003 0.00015 52 1PX 0.05173 -0.01333 -0.03718 -0.00225 -0.00675 53 1PY -0.00109 0.00149 0.00093 0.00053 0.00114 54 1PZ -0.08191 0.02989 0.05632 0.00900 0.02999 55 22 C 1S 0.01911 -0.00910 -0.01539 -0.00687 -0.01569 56 1PX -0.00049 0.00226 0.00140 -0.00273 -0.02977 57 1PY 0.00677 -0.00229 -0.00513 -0.00387 -0.01445 58 1PZ -0.03702 0.01468 0.02837 0.01376 0.06874 59 23 O 1S 0.00015 0.00022 -0.00011 -0.00146 -0.00139 60 1PX -0.00674 0.00064 0.00406 0.01888 0.05171 61 1PY -0.00114 0.00128 0.00115 0.00014 0.00110 62 1PZ 0.03000 -0.01118 -0.02259 -0.02178 -0.08190 11 12 13 14 15 11 1PY 0.99817 12 1PZ 0.00971 0.91751 13 4 C 1S 0.22504 0.40209 1.22425 14 1PX -0.00734 -0.49166 0.01295 1.01844 15 1PY -0.03393 -0.34345 -0.04033 -0.00534 0.94646 16 1PZ -0.35833 -0.24255 0.06558 0.00483 -0.03706 17 5 H 1S 0.02586 0.07594 -0.04553 0.01247 -0.06682 18 6 H 1S -0.03854 -0.05523 0.56116 0.36537 -0.39961 19 7 C 1S -0.01088 0.01316 -0.00592 -0.05215 -0.00694 20 1PX 0.00939 -0.02635 0.01096 0.17461 0.02002 21 1PY 0.00874 -0.01098 -0.00104 -0.03359 -0.00465 22 1PZ -0.01438 0.03408 -0.00895 -0.18605 -0.01669 23 8 H 1S 0.01973 -0.03431 0.00112 0.02099 0.00344 24 9 C 1S 0.05575 -0.09648 -0.00348 -0.00227 0.00176 25 1PX -0.12303 0.23950 0.00676 -0.02381 -0.00487 26 1PY -0.01741 0.06388 0.00318 0.01314 0.00177 27 1PZ 0.10906 -0.21294 -0.00732 0.04939 0.01093 28 10 H 1S -0.00425 -0.00279 0.00655 -0.05506 -0.00783 29 11 H 1S -0.79204 -0.06949 -0.04539 0.00687 0.02890 30 12 H 1S 0.01350 -0.01823 0.04802 -0.00739 0.07436 31 13 C 1S 0.18891 -0.23653 -0.01144 0.01379 0.00979 32 1PX 0.27301 -0.37324 -0.01997 -0.01930 0.01557 33 1PY -0.01073 0.14267 0.00983 -0.01842 -0.00271 34 1PZ 0.17368 -0.11661 -0.02221 0.00592 0.02239 35 14 H 1S -0.02172 0.01487 0.04251 -0.05863 -0.03473 36 15 H 1S -0.03210 0.05256 0.00202 0.08194 0.00516 37 16 C 1S -0.00988 0.00767 -0.02062 0.01637 -0.00824 38 1PX 0.01923 -0.00995 -0.01561 0.02574 -0.01799 39 1PY 0.01897 -0.01986 0.01002 0.03393 -0.00691 40 1PZ 0.00949 0.00218 -0.00906 0.03201 -0.00642 41 17 H 1S 0.02227 -0.03135 0.00256 -0.00647 -0.00009 42 18 H 1S 0.00084 0.00414 0.00579 -0.00423 0.00349 43 19 O 1S 0.00035 -0.00122 -0.00121 -0.00448 -0.00021 44 1PX 0.00682 -0.01031 0.00264 0.00056 -0.00117 45 1PY -0.00463 0.01044 0.00031 -0.01191 -0.00152 46 1PZ -0.00847 0.01757 -0.00050 0.01170 0.00328 47 20 C 1S 0.00909 -0.01538 0.00057 0.00757 0.00066 48 1PX -0.00224 0.00138 0.00084 0.01730 0.00219 49 1PY -0.00229 0.00513 -0.00141 -0.00897 -0.00131 50 1PZ -0.01467 0.02837 -0.00067 -0.02928 -0.00288 51 21 O 1S -0.00022 -0.00011 0.00021 0.00028 0.00026 52 1PX -0.00064 0.00407 -0.00227 -0.02548 -0.00373 53 1PY 0.00128 -0.00115 -0.00007 0.00458 -0.00083 54 1PZ 0.01117 -0.02258 0.00232 0.04277 0.00480 55 22 C 1S -0.00437 0.01138 0.00014 -0.00618 -0.00251 56 1PX -0.00904 0.01502 -0.00264 -0.00196 0.00289 57 1PY -0.00086 0.00679 0.00065 -0.00040 0.00180 58 1PZ 0.02042 -0.03934 0.00799 0.04320 -0.00035 59 23 O 1S 0.00169 0.00075 -0.00080 -0.00157 0.00078 60 1PX 0.01331 -0.03717 0.00341 0.00754 -0.00184 61 1PY 0.00149 -0.00094 -0.00219 -0.00359 0.00159 62 1PZ -0.02989 0.05633 -0.00598 -0.03058 -0.00044 16 17 18 19 20 16 1PZ 0.96119 17 5 H 1S -0.00536 0.84728 18 6 H 1S 0.57799 -0.02435 0.84728 19 7 C 1S 0.03150 0.00694 0.00207 1.24874 20 1PX -0.10340 -0.02208 -0.00155 -0.05091 0.97697 21 1PY 0.01826 0.00308 -0.00023 0.05477 -0.04262 22 1PZ 0.10774 0.01876 -0.00015 -0.02922 -0.04736 23 8 H 1S -0.01026 0.00054 0.00355 0.57386 -0.30498 24 9 C 1S 0.00268 0.00207 0.00694 0.29154 -0.06139 25 1PX -0.00298 -0.00155 -0.02207 -0.06147 0.39972 26 1PY -0.01102 0.00023 -0.00307 0.46443 0.00549 27 1PZ -0.01461 -0.00015 0.01877 0.04316 -0.25927 28 10 H 1S 0.02678 0.00355 0.00053 -0.05071 0.00658 29 11 H 1S 0.06576 -0.02561 -0.02402 0.00783 0.01101 30 12 H 1S 0.00245 -0.02401 -0.02561 -0.00841 0.01978 31 13 C 1S 0.02488 0.00565 0.04126 -0.00940 0.02366 32 1PX 0.05819 0.00546 0.06356 -0.00766 0.02530 33 1PY -0.01885 0.00324 -0.02571 -0.00240 0.00388 34 1PZ 0.02757 0.00214 0.04201 -0.00542 0.01449 35 14 H 1S -0.03023 0.01132 -0.02192 0.00538 -0.01100 36 15 H 1S -0.05193 0.00025 -0.00643 0.00228 -0.00674 37 16 C 1S 0.00586 0.04126 0.00565 -0.01407 0.00588 38 1PX -0.00830 0.06356 0.00546 -0.00736 0.00376 39 1PY -0.03686 0.02575 -0.00324 -0.00833 0.01046 40 1PZ -0.01383 0.04200 0.00214 0.01451 -0.00129 41 17 H 1S 0.00333 -0.02192 0.01132 -0.01293 0.02321 42 18 H 1S -0.00228 -0.00642 0.00025 0.02881 -0.05706 43 19 O 1S 0.00143 0.00004 0.00004 -0.00573 -0.01552 44 1PX 0.00467 0.00364 0.00364 0.08434 0.08421 45 1PY 0.00817 0.00006 -0.00006 -0.03861 -0.06376 46 1PZ -0.00926 -0.00226 -0.00225 0.04977 0.10531 47 20 C 1S -0.00365 0.00496 0.00229 0.28235 0.41933 48 1PX -0.00895 -0.00857 -0.00040 -0.31876 -0.29148 49 1PY 0.00437 0.00070 -0.00108 -0.09029 -0.14196 50 1PZ 0.01538 0.01447 -0.00188 -0.19914 -0.35009 51 21 O 1S -0.00021 0.00031 0.00007 0.00765 0.00603 52 1PX 0.01444 0.00701 -0.00036 0.10314 0.09170 53 1PY -0.00179 0.00157 0.00021 0.01436 0.03466 54 1PZ -0.02437 -0.00899 0.00177 0.06880 0.09897 55 22 C 1S 0.00616 0.00229 0.00496 -0.03148 -0.00904 56 1PX -0.00535 -0.00041 -0.00856 0.01197 0.00786 57 1PY 0.00077 0.00108 -0.00070 -0.00802 0.00110 58 1PZ -0.01601 -0.00188 0.01446 0.01344 -0.03829 59 23 O 1S -0.00050 0.00007 0.00031 0.00495 0.00166 60 1PX 0.00451 -0.00036 0.00701 -0.01968 -0.02509 61 1PY -0.00079 -0.00021 -0.00157 0.01784 -0.00708 62 1PZ 0.00834 0.00177 -0.00899 -0.02640 0.06286 21 22 23 24 25 21 1PY 0.95410 22 1PZ -0.01744 1.02710 23 8 H 1S 0.45616 -0.54614 0.82673 24 9 C 1S -0.46443 0.04325 -0.05071 1.24874 25 1PX -0.00535 -0.25919 0.00660 -0.05089 0.97691 26 1PY -0.66175 -0.07789 -0.06419 -0.05479 0.04262 27 1PZ 0.07808 0.41371 -0.01517 -0.02921 -0.04734 28 10 H 1S 0.06418 -0.01518 -0.01379 0.57386 -0.30496 29 11 H 1S -0.01443 -0.01146 -0.00515 -0.00841 0.01978 30 12 H 1S -0.00082 -0.01379 0.00229 0.00783 0.01100 31 13 C 1S -0.00242 -0.02319 0.00098 -0.01408 0.00588 32 1PX -0.00475 -0.02882 -0.00034 -0.00736 0.00376 33 1PY -0.00192 -0.00865 -0.00181 0.00834 -0.01046 34 1PZ 0.00174 -0.01520 0.00372 0.01452 -0.00128 35 14 H 1S 0.00065 0.01084 -0.00495 -0.01294 0.02320 36 15 H 1S -0.00057 0.00248 0.01048 0.02882 -0.05705 37 16 C 1S -0.01076 0.00518 -0.00633 -0.00939 0.02365 38 1PX -0.01184 -0.01410 -0.00494 -0.00766 0.02529 39 1PY -0.00384 0.00154 0.00201 0.00239 -0.00386 40 1PZ 0.01131 -0.00413 -0.00997 -0.00542 0.01448 41 17 H 1S -0.00916 -0.03237 0.02911 0.00538 -0.01099 42 18 H 1S 0.01619 0.04690 0.00767 0.00228 -0.00673 43 19 O 1S 0.01189 -0.00389 0.01339 -0.00573 -0.01552 44 1PX 0.03569 0.07914 -0.05743 0.08434 0.08421 45 1PY -0.03203 -0.05806 0.05615 0.03864 0.06380 46 1PZ 0.01446 -0.00556 -0.01873 0.04976 0.10531 47 20 C 1S 0.17922 0.28337 -0.05202 -0.03148 -0.00904 48 1PX -0.20130 -0.35435 0.06147 0.01197 0.00785 49 1PY 0.03431 -0.08750 0.03616 0.00802 -0.00109 50 1PZ -0.11983 -0.01790 0.00276 0.01345 -0.03828 51 21 O 1S -0.00746 0.00496 -0.00207 0.00495 0.00166 52 1PX 0.06188 0.10802 -0.03023 -0.01967 -0.02509 53 1PY 0.01585 0.01971 -0.00479 -0.01785 0.00709 54 1PZ 0.03867 0.01452 0.02665 -0.02640 0.06285 55 22 C 1S 0.03101 -0.01506 0.05894 0.28235 0.41940 56 1PX -0.05392 -0.02128 -0.05272 -0.31880 -0.29164 57 1PY -0.02314 -0.00917 0.01762 0.09019 0.14185 58 1PZ -0.02322 0.02892 -0.02300 -0.19912 -0.35009 59 23 O 1S -0.00891 0.00019 -0.00053 0.00765 0.00603 60 1PX 0.05491 0.03966 0.02802 0.10315 0.09174 61 1PY -0.03277 -0.00088 -0.00365 -0.01432 -0.03463 62 1PZ 0.01730 -0.05635 0.01456 0.06880 0.09898 26 27 28 29 30 26 1PY 0.95413 27 1PZ 0.01744 1.02709 28 10 H 1S -0.45633 -0.54602 0.82673 29 11 H 1S 0.00082 -0.01380 0.00229 0.86128 30 12 H 1S 0.01442 -0.01146 -0.00515 0.01033 0.86127 31 13 C 1S 0.01078 0.00518 -0.00634 -0.04360 0.03872 32 1PX 0.01184 -0.01410 -0.00493 -0.06148 0.00194 33 1PY -0.00384 -0.00155 -0.00201 0.02489 0.07508 34 1PZ -0.01131 -0.00414 -0.00998 -0.04228 0.00233 35 14 H 1S 0.00916 -0.03238 0.02914 -0.01211 -0.01837 36 15 H 1S -0.01619 0.04691 0.00767 0.00161 -0.01125 37 16 C 1S 0.00242 -0.02319 0.00098 0.03873 -0.04360 38 1PX 0.00475 -0.02882 -0.00034 0.00197 -0.06148 39 1PY -0.00192 0.00863 0.00181 -0.07508 -0.02493 40 1PZ -0.00174 -0.01520 0.00372 0.00235 -0.04227 41 17 H 1S -0.00065 0.01084 -0.00495 -0.01837 -0.01213 42 18 H 1S 0.00057 0.00248 0.01048 -0.01124 0.00162 43 19 O 1S -0.01189 -0.00389 0.01339 0.00050 0.00050 44 1PX -0.03565 0.07912 -0.05741 -0.00342 -0.00342 45 1PY -0.03202 0.05809 -0.05617 -0.00208 0.00208 46 1PZ -0.01444 -0.00557 -0.01873 0.00076 0.00076 47 20 C 1S -0.03101 -0.01506 0.05895 -0.00291 0.00122 48 1PX 0.05391 -0.02129 -0.05272 0.00269 0.00159 49 1PY -0.02313 0.00917 -0.01764 0.00000 0.00457 50 1PZ 0.02324 0.02892 -0.02301 0.00205 -0.00078 51 21 O 1S 0.00891 0.00018 -0.00053 0.00032 0.00092 52 1PX -0.05489 0.03968 0.02802 -0.00329 -0.00831 53 1PY -0.03279 0.00089 0.00366 -0.00164 0.00302 54 1PZ -0.01732 -0.05634 0.01457 0.00099 0.00377 55 22 C 1S -0.17908 0.28335 -0.05202 0.00122 -0.00291 56 1PX 0.20118 -0.35437 0.06148 0.00159 0.00269 57 1PY 0.03442 0.08739 -0.03614 -0.00458 0.00000 58 1PZ 0.11972 -0.01787 0.00277 -0.00078 0.00205 59 23 O 1S 0.00746 0.00496 -0.00207 0.00092 0.00032 60 1PX -0.06186 0.10803 -0.03022 -0.00831 -0.00329 61 1PY 0.01582 -0.01967 0.00478 -0.00302 0.00164 62 1PZ -0.03864 0.01452 0.02663 0.00377 0.00099 31 32 33 34 35 31 13 C 1S 1.21283 32 1PX -0.03799 0.97702 33 1PY -0.01522 0.02095 0.94788 34 1PZ -0.02730 -0.04010 0.01592 1.00230 35 14 H 1S 0.49191 0.06085 -0.27916 -0.79953 0.90991 36 15 H 1S 0.48841 -0.72889 -0.25715 0.33966 -0.05161 37 16 C 1S 0.20445 0.01907 0.43515 0.01135 -0.02721 38 1PX 0.01926 0.10093 0.01853 0.00243 -0.01004 39 1PY -0.43512 -0.01815 -0.73263 -0.00924 0.05062 40 1PZ 0.01146 0.00243 0.00945 0.10107 -0.00215 41 17 H 1S -0.02722 -0.01002 -0.05063 -0.00214 -0.04582 42 18 H 1S -0.02580 -0.00022 -0.04487 -0.00533 0.05738 43 19 O 1S -0.00101 -0.00115 0.00056 0.00021 -0.00051 44 1PX 0.00190 -0.00170 -0.00225 -0.00199 0.00003 45 1PY 0.00168 0.00108 -0.00203 -0.00211 0.00327 46 1PZ 0.00597 0.00777 -0.00082 0.00119 0.00366 47 20 C 1S 0.00132 0.00063 0.00259 0.00121 -0.00190 48 1PX 0.00143 0.00181 -0.00029 0.00051 -0.00113 49 1PY -0.00044 -0.00030 -0.00053 -0.00048 0.00086 50 1PZ -0.00513 -0.00273 -0.00419 -0.00288 0.00509 51 21 O 1S -0.00014 -0.00011 -0.00024 -0.00003 0.00002 52 1PX -0.00274 -0.00338 -0.00034 -0.00134 0.00161 53 1PY 0.00100 0.00093 0.00013 0.00036 -0.00009 54 1PZ 0.00644 0.00541 0.00387 0.00393 -0.00487 55 22 C 1S 0.00756 0.00610 -0.00429 -0.00194 0.00712 56 1PX -0.00393 0.00545 0.00211 0.00050 -0.00022 57 1PY 0.00277 0.00308 -0.00220 -0.00134 0.00312 58 1PZ -0.00542 -0.01306 0.00365 0.00210 -0.01037 59 23 O 1S 0.00028 0.00026 -0.00027 0.00026 0.00005 60 1PX -0.00211 -0.00896 0.00171 -0.00345 -0.00493 61 1PY -0.00068 -0.00054 -0.00006 0.00118 -0.00107 62 1PZ 0.00266 0.00907 -0.00305 0.00051 0.01119 36 37 38 39 40 36 15 H 1S 0.90062 37 16 C 1S -0.02580 1.21283 38 1PX -0.00025 -0.03800 0.97703 39 1PY 0.04487 0.01519 -0.02095 0.94786 40 1PZ -0.00534 -0.02730 -0.04009 -0.01593 1.00232 41 17 H 1S 0.05737 0.49190 0.06060 0.27899 -0.79961 42 18 H 1S -0.05605 0.48840 -0.72896 0.25691 0.33969 43 19 O 1S 0.00079 -0.00101 -0.00115 -0.00056 0.00021 44 1PX 0.00152 0.00190 -0.00170 0.00225 -0.00199 45 1PY -0.00451 -0.00168 -0.00108 -0.00203 0.00211 46 1PZ -0.00911 0.00597 0.00777 0.00082 0.00119 47 20 C 1S 0.00326 0.00756 0.00610 0.00429 -0.00194 48 1PX 0.00010 -0.00393 0.00545 -0.00210 0.00049 49 1PY -0.00142 -0.00277 -0.00308 -0.00220 0.00134 50 1PZ -0.00547 -0.00542 -0.01305 -0.00365 0.00211 51 21 O 1S 0.00013 0.00028 0.00026 0.00027 0.00026 52 1PX -0.00099 -0.00211 -0.00896 -0.00171 -0.00345 53 1PY -0.00052 0.00068 0.00054 -0.00006 -0.00118 54 1PZ 0.00330 0.00265 0.00907 0.00305 0.00050 55 22 C 1S -0.00948 0.00132 0.00063 -0.00258 0.00121 56 1PX -0.00260 0.00143 0.00181 0.00029 0.00051 57 1PY -0.00418 0.00044 0.00030 -0.00053 0.00048 58 1PZ 0.01942 -0.00513 -0.00274 0.00418 -0.00288 59 23 O 1S -0.00019 -0.00014 -0.00011 0.00024 -0.00003 60 1PX 0.01054 -0.00274 -0.00338 0.00033 -0.00134 61 1PY 0.00126 -0.00100 -0.00093 0.00013 -0.00036 62 1PZ -0.02024 0.00644 0.00541 -0.00387 0.00393 41 42 43 44 45 41 17 H 1S 0.90990 42 18 H 1S -0.05160 0.90062 43 19 O 1S -0.00051 0.00079 1.88316 44 1PX 0.00003 0.00152 0.21535 1.50353 45 1PY -0.00327 0.00451 0.00004 0.00004 1.18981 46 1PZ 0.00366 -0.00911 0.14268 -0.20356 -0.00002 47 20 C 1S 0.00711 -0.00948 0.10304 -0.24038 0.33581 48 1PX -0.00021 -0.00260 0.12958 -0.03132 0.32758 49 1PY -0.00311 0.00418 -0.17586 0.37937 -0.41152 50 1PZ -0.01037 0.01942 0.08746 -0.25179 0.22163 51 21 O 1S 0.00005 -0.00019 -0.00120 -0.01493 -0.01430 52 1PX -0.00493 0.01054 -0.05030 0.01713 -0.08519 53 1PY 0.00107 -0.00125 0.07901 -0.10482 0.13775 54 1PZ 0.01118 -0.02025 -0.03530 0.16230 -0.05619 55 22 C 1S -0.00190 0.00326 0.10304 -0.24028 -0.33589 56 1PX -0.00112 0.00010 0.12953 -0.03111 -0.32749 57 1PY -0.00086 0.00142 0.17591 -0.37927 -0.41175 58 1PZ 0.00509 -0.00547 0.08745 -0.25169 -0.22166 59 23 O 1S 0.00002 0.00013 -0.00120 -0.01493 0.01429 60 1PX 0.00161 -0.00099 -0.05028 0.01708 0.08517 61 1PY 0.00009 0.00052 -0.07902 0.10478 0.13781 62 1PZ -0.00487 0.00331 -0.03529 0.16227 0.05622 46 47 48 49 50 46 1PZ 1.68216 47 20 C 1S -0.15909 1.23844 48 1PX -0.24494 -0.04463 0.82390 49 1PY 0.25409 0.00244 0.03865 0.83883 50 1PZ 0.16952 -0.03308 0.06281 0.02635 0.77772 51 21 O 1S -0.00912 0.14102 0.11029 0.23675 0.06833 52 1PX 0.15496 -0.20987 0.35740 -0.41262 -0.32508 53 1PY -0.07343 -0.52091 -0.39939 -0.47652 -0.24524 54 1PZ -0.11239 -0.12787 -0.32561 -0.25414 0.65232 55 22 C 1S -0.15908 -0.01242 0.02388 -0.00535 0.01802 56 1PX -0.24485 0.02388 -0.02187 0.00880 -0.03577 57 1PY -0.25413 0.00536 -0.00880 -0.00672 -0.00564 58 1PZ 0.16956 0.01802 -0.03577 0.00563 0.00532 59 23 O 1S -0.00912 0.00325 0.00179 -0.00693 0.00119 60 1PX 0.15493 -0.00562 0.00394 -0.00172 0.04482 61 1PY 0.07346 0.05267 0.04480 -0.06982 0.03156 62 1PZ -0.11241 -0.00185 0.04523 -0.00469 -0.03349 51 52 53 54 55 51 21 O 1S 1.91056 52 1PX 0.10860 1.60609 53 1PY 0.24659 -0.26096 1.25593 54 1PZ 0.06792 0.13658 -0.16647 1.49269 55 22 C 1S 0.00325 -0.00560 -0.05267 -0.00185 1.23844 56 1PX 0.00178 0.00395 -0.04477 0.04523 -0.04463 57 1PY 0.00693 0.00175 -0.06983 0.00470 -0.00246 58 1PZ 0.00119 0.04484 -0.03154 -0.03349 -0.03308 59 23 O 1S 0.00068 -0.00329 0.00250 -0.00213 0.14102 60 1PX -0.00329 0.01794 0.02072 -0.04021 -0.21002 61 1PY -0.00250 -0.02073 0.05695 -0.01659 0.52085 62 1PZ -0.00213 -0.04022 0.01658 0.05325 -0.12790 56 57 58 59 60 56 1PX 0.82393 57 1PY -0.03866 0.83880 58 1PZ 0.06281 -0.02632 0.77771 59 23 O 1S 0.11036 -0.23671 0.06834 1.91056 60 1PX 0.35713 0.41285 -0.32515 0.10868 1.60596 61 1PY 0.39962 -0.47627 0.24518 -0.24655 0.26107 62 1PZ -0.32569 0.25407 0.65234 0.06793 0.13651 61 62 61 1PY 1.25609 62 1PZ 0.16651 1.49265 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.22425 2 1PX 0.00000 1.01844 3 1PY 0.00000 0.00000 0.94649 4 1PZ 0.00000 0.00000 0.00000 0.96117 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.24654 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 0.92120 7 1PY 0.00000 0.99817 8 1PZ 0.00000 0.00000 0.91752 9 3 C 1S 0.00000 0.00000 0.00000 1.24654 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92124 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 0.99817 12 1PZ 0.00000 0.91751 13 4 C 1S 0.00000 0.00000 1.22425 14 1PX 0.00000 0.00000 0.00000 1.01844 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94646 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 0.96119 17 5 H 1S 0.00000 0.84728 18 6 H 1S 0.00000 0.00000 0.84728 19 7 C 1S 0.00000 0.00000 0.00000 1.24874 20 1PX 0.00000 0.00000 0.00000 0.00000 0.97697 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 1PY 0.95410 22 1PZ 0.00000 1.02710 23 8 H 1S 0.00000 0.00000 0.82673 24 9 C 1S 0.00000 0.00000 0.00000 1.24874 25 1PX 0.00000 0.00000 0.00000 0.00000 0.97691 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 1PY 0.95413 27 1PZ 0.00000 1.02709 28 10 H 1S 0.00000 0.00000 0.82673 29 11 H 1S 0.00000 0.00000 0.00000 0.86128 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86127 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 1.21283 32 1PX 0.00000 0.97702 33 1PY 0.00000 0.00000 0.94788 34 1PZ 0.00000 0.00000 0.00000 1.00230 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.90991 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 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 H 1S 0.90062 37 16 C 1S 0.00000 1.21283 38 1PX 0.00000 0.00000 0.97703 39 1PY 0.00000 0.00000 0.00000 0.94786 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.00232 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 0.90990 42 18 H 1S 0.00000 0.90062 43 19 O 1S 0.00000 0.00000 1.88316 44 1PX 0.00000 0.00000 0.00000 1.50353 45 1PY 0.00000 0.00000 0.00000 0.00000 1.18981 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 1.68216 47 20 C 1S 0.00000 1.23844 48 1PX 0.00000 0.00000 0.82390 49 1PY 0.00000 0.00000 0.00000 0.83883 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.77772 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 1.91056 52 1PX 0.00000 1.60609 53 1PY 0.00000 0.00000 1.25593 54 1PZ 0.00000 0.00000 0.00000 1.49269 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 1.23844 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 0.82393 57 1PY 0.00000 0.83880 58 1PZ 0.00000 0.00000 0.77771 59 23 O 1S 0.00000 0.00000 0.00000 1.91056 60 1PX 0.00000 0.00000 0.00000 0.00000 1.60596 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 1.25609 62 1PZ 0.00000 1.49265 Gross orbital populations: 1 1 1 C 1S 1.22425 2 1PX 1.01844 3 1PY 0.94649 4 1PZ 0.96117 5 2 C 1S 1.24654 6 1PX 0.92120 7 1PY 0.99817 8 1PZ 0.91752 9 3 C 1S 1.24654 10 1PX 0.92124 11 1PY 0.99817 12 1PZ 0.91751 13 4 C 1S 1.22425 14 1PX 1.01844 15 1PY 0.94646 16 1PZ 0.96119 17 5 H 1S 0.84728 18 6 H 1S 0.84728 19 7 C 1S 1.24874 20 1PX 0.97697 21 1PY 0.95410 22 1PZ 1.02710 23 8 H 1S 0.82673 24 9 C 1S 1.24874 25 1PX 0.97691 26 1PY 0.95413 27 1PZ 1.02709 28 10 H 1S 0.82673 29 11 H 1S 0.86128 30 12 H 1S 0.86127 31 13 C 1S 1.21283 32 1PX 0.97702 33 1PY 0.94788 34 1PZ 1.00230 35 14 H 1S 0.90991 36 15 H 1S 0.90062 37 16 C 1S 1.21283 38 1PX 0.97703 39 1PY 0.94786 40 1PZ 1.00232 41 17 H 1S 0.90990 42 18 H 1S 0.90062 43 19 O 1S 1.88316 44 1PX 1.50353 45 1PY 1.18981 46 1PZ 1.68216 47 20 C 1S 1.23844 48 1PX 0.82390 49 1PY 0.83883 50 1PZ 0.77772 51 21 O 1S 1.91056 52 1PX 1.60609 53 1PY 1.25593 54 1PZ 1.49269 55 22 C 1S 1.23844 56 1PX 0.82393 57 1PY 0.83880 58 1PZ 0.77771 59 23 O 1S 1.91056 60 1PX 1.60596 61 1PY 1.25609 62 1PZ 1.49265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083433 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083472 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150346 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847280 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 4.206904 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826726 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206864 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826729 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861278 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861272 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 H 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 4.140021 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909906 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900620 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140038 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909904 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900618 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 6.258663 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678880 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265265 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678884 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265261 Mulliken charges: 1 1 C -0.150353 2 C -0.083433 3 C -0.083472 4 C -0.150346 5 H 0.152720 6 H 0.152715 7 C -0.206904 8 H 0.173274 9 C -0.206864 10 H 0.173271 11 H 0.138722 12 H 0.138728 13 C -0.140021 14 H 0.090094 15 H 0.099380 16 C -0.140038 17 H 0.090096 18 H 0.099382 19 O -0.258663 20 C 0.321120 21 O -0.265265 22 C 0.321116 23 O -0.265261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002367 2 C 0.055295 3 C 0.055250 4 C 0.002369 7 C -0.033630 9 C -0.033593 13 C 0.049454 16 C 0.049440 19 O -0.258663 20 C 0.321120 21 O -0.265265 22 C 0.321116 23 O -0.265261 APT charges: 1 1 C -0.189026 2 C -0.066580 3 C -0.066730 4 C -0.188927 5 H 0.147460 6 H 0.147455 7 C -0.150665 8 H 0.116805 9 C -0.150591 10 H 0.116806 11 H 0.098188 12 H 0.098185 13 C -0.041839 14 H 0.036069 15 H 0.050498 16 C -0.041896 17 H 0.036080 18 H 0.050504 19 O -0.809711 20 C 1.114947 21 O -0.710988 22 C 1.114975 23 O -0.711021 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041566 2 C 0.031605 3 C 0.031458 4 C -0.041472 7 C -0.033860 9 C -0.033784 13 C 0.044729 16 C 0.044688 19 O -0.809711 20 C 1.114947 21 O -0.710988 22 C 1.114975 23 O -0.711021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8566 Y= -0.0005 Z= -1.9280 Tot= 6.1658 N-N= 4.686237811416D+02 E-N=-8.394509703091D+02 KE=-4.711707478585D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552766 -1.375343 2 O -1.458848 -1.329349 3 O -1.441147 -1.216360 4 O -1.366465 -1.144876 5 O -1.229867 -1.107354 6 O -1.193189 -1.116111 7 O -1.183030 -1.103153 8 O -0.969997 -0.881480 9 O -0.892947 -0.838919 10 O -0.870332 -0.818079 11 O -0.832184 -0.756420 12 O -0.810495 -0.750110 13 O -0.680804 -0.643560 14 O -0.660678 -0.628247 15 O -0.648511 -0.641988 16 O -0.643672 -0.595302 17 O -0.629223 -0.596540 18 O -0.600268 -0.573477 19 O -0.585634 -0.525011 20 O -0.571616 -0.501757 21 O -0.552371 -0.517267 22 O -0.546174 -0.515959 23 O -0.540532 -0.510720 24 O -0.529753 -0.515297 25 O -0.525056 -0.510246 26 O -0.480005 -0.467942 27 O -0.472918 -0.496353 28 O -0.458320 -0.447351 29 O -0.452964 -0.426345 30 O -0.445660 -0.441765 31 O -0.429014 -0.393960 32 O -0.423341 -0.394598 33 O -0.368435 -0.388060 34 O -0.345050 -0.389238 35 V -0.035707 -0.295904 36 V -0.020142 -0.298246 37 V 0.028718 -0.261585 38 V 0.056020 -0.225881 39 V 0.068498 -0.247484 40 V 0.069142 -0.244416 41 V 0.093905 -0.254609 42 V 0.106599 -0.209066 43 V 0.114136 -0.243334 44 V 0.116291 -0.246628 45 V 0.117537 -0.282074 46 V 0.128175 -0.301968 47 V 0.134134 -0.287906 48 V 0.138219 -0.203853 49 V 0.141646 -0.218977 50 V 0.143223 -0.266466 51 V 0.146255 -0.265037 52 V 0.150754 -0.270534 53 V 0.152056 -0.239479 54 V 0.155403 -0.249331 55 V 0.158264 -0.245558 56 V 0.161971 -0.216418 57 V 0.175019 -0.214898 58 V 0.183428 -0.171006 59 V 0.191507 -0.191140 60 V 0.197713 -0.109579 61 V 0.229117 -0.078743 62 V 0.232480 -0.087479 Total kinetic energy from orbitals=-4.711707478585D+01 Exact polarizability: 98.579 -0.008 121.595 -0.845 -0.002 82.632 Approx polarizability: 66.317 -0.011 116.032 -0.810 -0.001 72.231 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.2420 -1.8761 -1.0241 -0.0104 0.1907 0.4535 Low frequencies --- 2.2167 62.4462 111.7340 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5183552 23.5697097 8.9857266 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.2420 62.4461 111.7340 Red. masses -- 6.7029 4.3324 6.8025 Frc consts -- 2.5671 0.0100 0.0500 IR Inten -- 71.6495 1.5336 3.4376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 6 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 7 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 8 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 9 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 10 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 11 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 12 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 13 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 14 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 15 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 16 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 17 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 18 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 19 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 20 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 21 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.21 0.01 0.15 22 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.5965 166.3754 188.1119 Red. masses -- 7.1855 15.5212 2.2256 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2323 0.9932 0.4174 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 2 6 0.11 0.07 -0.06 0.02 0.00 0.00 0.09 -0.05 -0.02 3 6 -0.11 0.07 0.06 0.02 0.00 0.00 -0.09 -0.05 0.03 4 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 5 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 6 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 7 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 8 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 9 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 10 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 11 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 12 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 13 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 14 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 15 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 16 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 17 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 18 1 0.07 0.16 0.11 0.01 0.00 0.04 0.11 0.24 -0.37 19 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 20 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 21 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 22 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 221.7872 241.5052 340.3547 Red. masses -- 4.0735 3.2207 3.0430 Frc consts -- 0.1181 0.1107 0.2077 IR Inten -- 4.6946 0.6171 0.4190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 2 6 0.10 0.00 0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 5 1 -0.24 0.00 0.26 0.23 0.00 -0.17 0.31 0.00 -0.14 6 1 -0.24 0.00 0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 7 6 -0.02 0.00 -0.07 0.00 0.07 0.01 -0.09 0.00 0.14 8 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 9 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 10 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 11 1 0.14 0.00 0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 12 1 0.14 0.00 0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 13 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 14 1 0.36 0.00 -0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 15 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.34 16 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 17 1 0.36 0.00 -0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 18 1 0.15 -0.01 -0.21 0.09 -0.13 0.35 -0.03 0.00 -0.33 19 8 -0.07 0.00 -0.02 0.00 0.03 0.00 0.03 0.00 -0.03 20 6 -0.05 0.00 -0.05 0.03 0.05 0.02 -0.04 0.00 0.06 21 8 -0.10 0.02 -0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 22 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 23 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 10 11 12 A A A Frequencies -- 392.2967 447.5417 492.4134 Red. masses -- 10.8440 7.7056 2.1130 Frc consts -- 0.9833 0.9093 0.3019 IR Inten -- 18.4970 0.2213 0.3106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 3 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 4 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 5 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 6 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 7 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 8 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 9 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 10 1 0.20 -0.01 0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 11 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 12 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 13 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 14 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 15 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 16 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 17 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 18 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 19 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 20 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 21 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 22 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 23 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6544 583.1997 600.5762 Red. masses -- 6.4142 5.5393 5.4333 Frc consts -- 1.1418 1.1100 1.1546 IR Inten -- 11.8626 0.8279 0.7987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 3 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 4 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 5 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 6 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 7 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 8 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 9 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 10 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 11 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 12 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 13 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 14 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 15 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 16 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 17 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 18 1 0.08 -0.10 0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 19 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 20 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 21 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 22 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 23 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.8448 698.3409 732.3254 Red. masses -- 7.2710 12.1316 5.8999 Frc consts -- 1.9684 3.4858 1.8642 IR Inten -- 6.6261 1.3972 5.9371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 -0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 3 6 -0.03 -0.11 0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 4 6 -0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 5 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 6 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 7 6 -0.05 0.03 0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 8 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 9 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 10 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 11 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 12 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 13 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 14 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 15 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 16 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 17 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 18 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 19 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 20 6 0.26 0.04 -0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 21 8 -0.05 0.06 0.09 0.13 0.37 0.06 0.09 0.10 -0.03 22 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 23 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.3499 800.3327 801.8128 Red. masses -- 6.3603 1.2579 1.1392 Frc consts -- 2.2412 0.4747 0.4315 IR Inten -- 2.2971 0.9271 62.5728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 6 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 7 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 8 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 9 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 10 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 11 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 12 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 13 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 14 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 15 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 16 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 17 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 18 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6695 895.8364 974.0099 Red. masses -- 1.5250 1.1396 1.5959 Frc consts -- 0.6953 0.5388 0.8920 IR Inten -- 1.6596 15.7554 0.1913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 2 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 4 6 0.01 0.04 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 5 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 6 1 -0.17 0.01 0.01 0.35 0.05 -0.18 0.21 0.05 -0.21 7 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 8 1 0.01 0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 9 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 10 1 -0.02 0.06 0.01 0.35 0.09 -0.31 -0.30 -0.15 0.31 11 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 12 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 13 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 14 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 15 1 0.15 0.02 0.20 0.01 0.11 0.09 0.12 0.03 0.14 16 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 17 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 18 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 20 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7558 982.9119 995.1470 Red. masses -- 1.3121 1.4265 1.8994 Frc consts -- 0.7436 0.8120 1.1083 IR Inten -- 1.7858 6.1649 0.0640 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 2 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 5 1 -0.19 0.01 0.14 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 6 1 -0.19 -0.01 0.15 -0.49 -0.03 0.26 0.10 -0.08 0.02 7 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 8 1 0.24 -0.18 -0.27 0.22 -0.11 -0.21 0.33 -0.15 -0.31 9 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 10 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.34 -0.15 0.31 11 1 0.38 0.05 -0.23 0.19 0.03 -0.14 -0.26 0.06 0.14 12 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 13 6 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.04 -0.08 14 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 15 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 16 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.08 17 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 18 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 21 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7315 1060.4147 1071.3887 Red. masses -- 2.1780 1.6523 1.9838 Frc consts -- 1.4384 1.0947 1.3417 IR Inten -- 1.7703 2.3265 7.1351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 3 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 4 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 5 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 6 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 7 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 8 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 9 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 10 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 11 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 12 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 0.04 -0.03 -0.04 13 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 14 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 15 1 0.08 0.17 0.08 -0.11 -0.08 -0.20 -0.09 0.00 -0.15 16 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 17 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 18 1 0.08 -0.17 0.08 0.11 -0.07 0.20 0.09 0.00 0.15 19 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 20 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 21 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 22 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 23 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0731 1099.5620 1099.6982 Red. masses -- 1.5969 2.3366 1.7799 Frc consts -- 1.1262 1.6645 1.2682 IR Inten -- 5.1821 7.7863 13.9600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 1 -0.02 0.03 -0.01 0.00 -0.02 0.01 0.14 -0.34 0.19 6 1 -0.02 -0.03 -0.01 -0.01 0.01 0.00 -0.14 -0.34 -0.19 7 6 -0.11 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 -0.01 8 1 0.27 0.55 0.16 0.42 0.42 0.28 -0.02 0.12 0.14 9 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 10 1 0.27 -0.55 0.16 0.43 -0.42 0.28 0.01 0.13 -0.14 11 1 0.03 0.03 -0.16 0.03 0.00 0.05 0.05 0.11 -0.16 12 1 0.03 -0.03 -0.16 0.03 0.00 0.06 -0.05 0.11 0.16 13 6 0.03 0.03 0.02 -0.01 -0.02 0.00 0.10 -0.01 0.02 14 1 0.06 -0.05 0.05 0.01 -0.04 0.01 0.08 -0.25 0.10 15 1 -0.05 0.19 -0.01 0.01 -0.03 0.04 0.23 -0.18 0.22 16 6 0.03 -0.03 0.02 -0.01 0.02 -0.01 -0.10 -0.01 -0.02 17 1 0.06 0.05 0.05 0.01 0.03 0.00 -0.08 -0.25 -0.10 18 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 -0.23 -0.18 -0.22 19 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 20 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 21 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 22 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 23 8 0.02 -0.05 0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4670 1170.7390 1182.0144 Red. masses -- 1.2129 1.1503 1.2225 Frc consts -- 0.9707 0.9289 1.0064 IR Inten -- 1.6798 1.5614 0.7505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 5 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 6 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 11 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 12 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 13 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 14 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 15 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 16 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 17 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 18 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5190 1204.1130 1208.9269 Red. masses -- 1.4134 1.1501 3.0631 Frc consts -- 1.2022 0.9825 2.6376 IR Inten -- 1.1202 33.2776 233.8005 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 -0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 -0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 4 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 5 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 6 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 7 6 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 8 1 -0.07 0.01 0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 9 6 0.02 -0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 10 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 11 1 -0.14 -0.09 -0.15 -0.33 -0.01 -0.46 0.19 0.00 0.31 12 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 -0.19 0.00 -0.31 13 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 14 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 15 1 -0.13 0.11 -0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 16 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 17 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 18 1 -0.13 -0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 0.01 19 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 20 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 22 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4272 1306.5693 1335.6824 Red. masses -- 1.1164 2.8473 1.3215 Frc consts -- 1.0121 2.8638 1.3891 IR Inten -- 2.6952 10.9570 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 2 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 3 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 5 1 0.02 -0.04 0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 6 1 0.02 0.04 0.03 0.01 0.08 0.05 0.07 0.39 0.22 7 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 8 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 9 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 10 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 11 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 12 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 13 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 14 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 15 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 16 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 17 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 18 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4441 1391.4984 1403.8623 Red. masses -- 1.1137 8.0146 1.4349 Frc consts -- 1.2704 9.1432 1.6662 IR Inten -- 2.7639 207.4276 10.5707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.02 0.02 2 6 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 0.04 0.00 3 6 0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.02 0.02 5 1 0.01 -0.04 0.03 0.00 0.01 0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 -0.04 0.00 7 6 0.00 0.00 0.00 0.12 0.02 0.08 0.00 0.00 -0.01 8 1 -0.03 -0.02 0.00 0.22 0.24 0.18 -0.04 -0.02 0.00 9 6 0.00 0.00 0.00 0.12 -0.02 0.08 0.00 0.00 -0.01 10 1 0.03 -0.01 0.00 0.23 -0.24 0.18 -0.04 0.02 0.00 11 1 0.02 -0.01 0.01 0.03 -0.01 0.02 0.10 -0.04 0.10 12 1 -0.02 -0.01 -0.01 0.03 0.01 0.02 0.10 0.04 0.10 13 6 0.03 0.05 0.02 -0.02 0.01 -0.01 -0.08 0.08 -0.06 14 1 -0.44 -0.24 0.08 0.12 0.04 -0.01 0.48 0.12 -0.03 15 1 -0.07 -0.25 -0.41 0.02 0.07 0.11 0.11 0.17 0.42 16 6 -0.03 0.05 -0.02 -0.02 0.00 -0.01 -0.08 -0.08 -0.05 17 1 0.43 -0.24 -0.08 0.18 -0.07 -0.02 0.48 -0.12 -0.03 18 1 0.07 -0.25 0.41 0.03 -0.10 0.17 0.11 -0.17 0.41 19 8 0.00 0.00 0.00 0.28 0.00 0.18 -0.01 0.00 -0.01 20 6 0.00 0.00 0.00 -0.34 0.22 -0.24 0.02 -0.01 0.01 21 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.34 -0.22 -0.24 0.02 0.01 0.01 23 8 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2342 1441.4067 1480.0571 Red. masses -- 2.0985 2.3167 5.6595 Frc consts -- 2.4519 2.8359 7.3044 IR Inten -- 1.5342 3.1185 98.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.08 2 6 0.02 0.05 0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 3 6 0.02 -0.05 0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 5 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 6 1 0.00 -0.07 -0.03 0.03 0.24 0.13 0.05 0.06 0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 8 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 10 1 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 11 1 0.18 -0.04 0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 12 1 0.18 0.04 0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 13 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 0.05 0.00 0.02 14 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 15 1 0.05 -0.34 -0.25 -0.17 0.30 -0.19 0.13 -0.16 0.09 16 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 17 1 -0.21 0.37 0.16 0.26 0.35 0.10 0.08 0.10 0.05 18 1 0.05 0.34 -0.25 0.17 0.30 0.19 0.13 0.16 0.09 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.8990 1672.4223 1695.4154 Red. masses -- 4.5378 9.5412 8.4345 Frc consts -- 6.3811 15.7234 14.2843 IR Inten -- 2.8109 13.5398 18.2344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 6 0.15 -0.01 0.23 0.12 -0.13 0.17 -0.21 0.13 -0.34 3 6 0.15 0.01 0.23 0.12 0.13 0.17 0.21 0.14 0.34 4 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 5 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 0.04 0.30 0.00 6 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 7 6 0.01 0.06 0.00 -0.01 0.33 0.03 0.02 0.00 0.00 8 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 9 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 -0.02 -0.01 0.00 10 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 11 1 -0.19 0.05 -0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 12 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 0.11 0.15 0.08 13 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 14 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 15 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 16 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 17 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 18 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3578 2175.7880 2985.5650 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1669 35.9182 5.7043 IR Inten -- 616.8055 199.7626 0.5079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.04 0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 8 1 0.00 -0.02 -0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 9 6 -0.03 0.04 -0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 10 1 0.00 -0.02 0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 11 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 19 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 6 -0.27 -0.49 -0.17 0.24 0.53 0.15 0.00 0.00 0.00 21 8 0.15 0.34 0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 22 6 0.27 -0.49 0.17 0.24 -0.53 0.15 0.00 0.00 0.00 23 8 -0.15 0.34 -0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0841 3078.3718 3079.2635 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8567 5.8770 IR Inten -- 11.2867 6.3382 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 14 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.54 15 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 16 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 17 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 18 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4399 3165.4080 3179.4989 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3635 6.3608 6.4200 IR Inten -- 49.6922 10.5087 46.0122 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 2 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 3 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 5 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 0.31 0.35 0.51 6 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 -0.31 0.35 -0.51 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 11 1 -0.10 0.69 0.07 0.09 -0.66 -0.07 -0.02 0.16 0.02 12 1 0.09 0.67 -0.07 0.10 0.68 -0.07 0.02 0.16 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8663 3220.1990 3227.0106 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6019 6.6720 IR Inten -- 73.8788 52.8168 86.2644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 6 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 8 1 0.01 -0.02 0.02 -0.27 0.42 -0.50 0.27 -0.42 0.50 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.42 0.50 11 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 12 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.877292103.109192772.35094 X 0.99984 0.00001 0.01764 Y -0.00001 1.00000 0.00000 Z -0.01764 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25777 0.85813 0.65098 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.8 (Joules/Mol) 116.08887 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.85 160.76 163.44 239.38 270.65 (Kelvin) 319.10 347.47 489.69 564.43 643.91 708.47 790.83 839.09 864.09 975.27 1004.76 1053.65 1112.68 1151.50 1153.63 1265.65 1288.91 1401.38 1411.09 1414.19 1431.79 1523.28 1525.70 1541.49 1574.13 1582.02 1582.22 1676.84 1684.43 1700.65 1728.72 1732.45 1739.37 1784.70 1879.86 1921.75 2001.98 2002.05 2019.84 2026.13 2073.86 2129.47 2222.76 2406.24 2439.32 3020.50 3130.47 4295.56 4327.96 4429.08 4430.37 4552.92 4554.31 4574.58 4589.50 4633.14 4642.94 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.560 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339720D-68 -68.468879 -157.655421 Total V=0 0.421458D+17 16.624754 38.279912 Vib (Bot) 0.351314D-82 -82.454304 -189.858051 Vib (Bot) 1 0.330594D+01 0.519295 1.195720 Vib (Bot) 2 0.183235D+01 0.263008 0.605599 Vib (Bot) 3 0.180158D+01 0.255653 0.588662 Vib (Bot) 4 0.121269D+01 0.083750 0.192842 Vib (Bot) 5 0.106467D+01 0.027215 0.062665 Vib (Bot) 6 0.891193D+00 -0.050028 -0.115195 Vib (Bot) 7 0.811353D+00 -0.090790 -0.209052 Vib (Bot) 8 0.545441D+00 -0.263252 -0.606161 Vib (Bot) 9 0.456888D+00 -0.340191 -0.783318 Vib (Bot) 10 0.383940D+00 -0.415737 -0.957270 Vib (Bot) 11 0.336011D+00 -0.473646 -1.090611 Vib (Bot) 12 0.285606D+00 -0.544233 -1.253142 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248480D+00 -0.604708 -1.392392 Vib (V=0) 0.435843D+03 2.639330 6.077282 Vib (V=0) 1 0.384353D+01 0.584731 1.346392 Vib (V=0) 2 0.239934D+01 0.380092 0.875195 Vib (V=0) 3 0.236967D+01 0.374688 0.862752 Vib (V=0) 4 0.181172D+01 0.258092 0.594279 Vib (V=0) 5 0.167623D+01 0.224334 0.516549 Vib (V=0) 6 0.152187D+01 0.182378 0.419942 Vib (V=0) 7 0.145304D+01 0.162279 0.373661 Vib (V=0) 8 0.123994D+01 0.093399 0.215060 Vib (V=0) 9 0.117731D+01 0.070890 0.163231 Vib (V=0) 10 0.113040D+01 0.053234 0.122575 Vib (V=0) 11 0.110241D+01 0.042345 0.097503 Vib (V=0) 12 0.107582D+01 0.031740 0.073085 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024625 0.056701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103540D+07 6.015109 13.850300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008526 -0.000042866 -0.000009901 2 6 0.000001398 -0.000006098 0.000023710 3 6 -0.000017667 -0.000008209 0.000020791 4 6 0.000000556 0.000048639 -0.000009919 5 1 0.000000698 -0.000000875 -0.000004394 6 1 0.000000005 0.000002118 -0.000003925 7 6 0.000005383 -0.000015584 -0.000011087 8 1 -0.000005317 0.000004683 0.000004405 9 6 0.000017326 0.000014239 -0.000008929 10 1 0.000002184 -0.000004366 0.000001194 11 1 -0.000001225 0.000002366 -0.000004630 12 1 -0.000001436 -0.000001535 0.000001278 13 6 0.000008608 0.000007142 0.000003237 14 1 -0.000009366 -0.000001481 -0.000000813 15 1 0.000000323 0.000000356 0.000000253 16 6 -0.000000801 -0.000000902 -0.000010247 17 1 -0.000003568 -0.000001073 -0.000000332 18 1 -0.000000290 -0.000002674 0.000001402 19 8 0.000001581 0.000001526 0.000000515 20 6 0.000013358 0.000006993 0.000001074 21 8 0.000001113 0.000001823 0.000000314 22 6 -0.000005867 -0.000003826 0.000008004 23 8 0.000001531 -0.000000398 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048639 RMS 0.000010596 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045111 RMS 0.000005189 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06632 0.00127 0.00420 0.00818 0.00875 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03751 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05168 Eigenvalues --- 0.05805 0.07201 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10413 0.11071 0.11131 0.11741 Eigenvalues --- 0.13288 0.14511 0.16723 0.17270 0.25172 Eigenvalues --- 0.30783 0.31501 0.31748 0.32144 0.33626 Eigenvalues --- 0.34563 0.35179 0.35263 0.35500 0.36198 Eigenvalues --- 0.37232 0.37826 0.38937 0.39522 0.40345 Eigenvalues --- 0.40586 0.44244 0.49741 0.53872 0.60801 Eigenvalues --- 0.67283 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D58 D60 1 0.57043 0.57035 -0.14521 0.13516 -0.13514 R2 R7 R1 D3 D33 1 0.12685 -0.12593 -0.12593 -0.11276 0.11275 Angle between quadratic step and forces= 76.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014277 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 -0.00002 0.00000 0.00002 0.00002 2.63249 R2 2.64052 -0.00005 0.00000 -0.00012 -0.00012 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08653 0.00001 0.00000 -0.00021 -0.00021 4.08632 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81667 0.00001 0.00000 0.00002 0.00002 2.81670 R7 2.63246 -0.00001 0.00000 0.00003 0.00003 2.63249 R8 4.08632 0.00002 0.00000 0.00000 0.00000 4.08632 R9 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R10 2.81671 0.00000 0.00000 -0.00001 -0.00001 2.81670 R11 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R13 2.66163 0.00000 0.00000 0.00002 0.00002 2.66166 R14 2.81420 0.00001 0.00000 0.00003 0.00003 2.81424 R15 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R16 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R18 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R19 2.87800 -0.00001 0.00000 -0.00001 -0.00001 2.87799 R20 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R23 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06325 0.00001 0.00000 0.00001 0.00001 2.06326 A2 2.10721 0.00000 0.00000 -0.00005 -0.00005 2.10716 A3 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A4 1.68857 0.00000 0.00000 0.00004 0.00004 1.68861 A5 2.09393 0.00000 0.00000 -0.00002 -0.00002 2.09392 A6 2.09305 0.00000 0.00000 -0.00002 -0.00002 2.09302 A7 1.71106 0.00000 0.00000 0.00004 0.00004 1.71110 A8 1.65514 0.00001 0.00000 0.00006 0.00006 1.65520 A9 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A10 1.68875 -0.00001 0.00000 -0.00014 -0.00014 1.68861 A11 2.09386 0.00001 0.00000 0.00006 0.00006 2.09392 A12 2.09307 0.00000 0.00000 -0.00004 -0.00004 2.09302 A13 1.71111 0.00000 0.00000 -0.00001 -0.00001 1.71110 A14 1.65506 0.00001 0.00000 0.00014 0.00014 1.65520 A15 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A16 2.06325 0.00001 0.00000 0.00001 0.00001 2.06326 A17 2.10010 0.00000 0.00000 0.00002 0.00002 2.10013 A18 2.10720 0.00000 0.00000 -0.00003 -0.00003 2.10716 A19 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A20 1.87760 0.00000 0.00000 -0.00003 -0.00003 1.87757 A21 1.74563 0.00000 0.00000 0.00009 0.00009 1.74572 A22 2.20169 0.00000 0.00000 0.00002 0.00002 2.20170 A23 2.10333 0.00000 0.00000 -0.00004 -0.00004 2.10329 A24 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A25 1.87755 0.00000 0.00000 0.00003 0.00003 1.87757 A26 1.54676 0.00000 0.00000 -0.00005 -0.00005 1.54671 A27 1.74563 0.00000 0.00000 0.00009 0.00009 1.74572 A28 2.20168 0.00000 0.00000 0.00002 0.00002 2.20170 A29 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86748 A30 2.10333 0.00000 0.00000 -0.00004 -0.00004 2.10329 A31 1.92125 0.00001 0.00000 0.00006 0.00006 1.92130 A32 1.87550 0.00000 0.00000 -0.00004 -0.00004 1.87546 A33 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A34 1.85775 0.00000 0.00000 -0.00004 -0.00004 1.85771 A35 1.91887 0.00000 0.00000 0.00003 0.00003 1.91890 A36 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90377 A37 1.98202 0.00000 0.00000 -0.00003 -0.00003 1.98199 A38 1.92125 0.00001 0.00000 0.00005 0.00005 1.92130 A39 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A40 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A41 1.90381 0.00000 0.00000 -0.00003 -0.00003 1.90377 A42 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A43 1.88433 0.00000 0.00000 0.00001 0.00001 1.88433 A44 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A45 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A46 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A47 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A48 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A49 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 D1 -1.14988 -0.00001 0.00000 0.00002 0.00002 -1.14986 D2 -2.95353 0.00000 0.00000 -0.00005 -0.00005 -2.95357 D3 0.58767 0.00000 0.00000 0.00010 0.00010 0.58778 D4 1.82221 -0.00001 0.00000 -0.00005 -0.00005 1.82216 D5 0.01856 0.00000 0.00000 -0.00011 -0.00011 0.01845 D6 -2.72342 0.00000 0.00000 0.00004 0.00004 -2.72339 D7 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D8 2.97283 0.00000 0.00000 -0.00010 -0.00010 2.97273 D9 -2.97270 0.00000 0.00000 -0.00003 -0.00003 -2.97273 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -3.05051 0.00000 0.00000 -0.00013 -0.00013 -3.05064 D12 1.00416 0.00000 0.00000 -0.00014 -0.00014 1.00402 D13 -0.94282 0.00000 0.00000 -0.00017 -0.00017 -0.94299 D14 -0.92726 0.00000 0.00000 -0.00013 -0.00013 -0.92739 D15 3.12742 0.00000 0.00000 -0.00014 -0.00014 3.12728 D16 1.18044 0.00000 0.00000 -0.00017 -0.00017 1.18027 D17 1.12191 0.00000 0.00000 -0.00013 -0.00013 1.12178 D18 -1.10660 0.00000 0.00000 -0.00014 -0.00014 -1.10674 D19 -3.05358 0.00000 0.00000 -0.00016 -0.00016 -3.05374 D20 -0.56224 0.00000 0.00000 0.00003 0.00003 -0.56220 D21 -2.72213 0.00000 0.00000 -0.00001 -0.00001 -2.72214 D22 1.54488 0.00000 0.00000 -0.00004 -0.00004 1.54484 D23 1.19435 0.00000 0.00000 0.00011 0.00011 1.19446 D24 -0.96555 0.00000 0.00000 0.00006 0.00006 -0.96548 D25 -2.98172 0.00000 0.00000 0.00004 0.00004 -2.98168 D26 2.96462 0.00000 0.00000 0.00018 0.00018 2.96480 D27 0.80472 0.00000 0.00000 0.00013 0.00013 0.80486 D28 -1.21145 0.00000 0.00000 0.00011 0.00011 -1.21134 D29 1.14979 0.00001 0.00000 0.00007 0.00007 1.14986 D30 -1.82222 0.00001 0.00000 0.00006 0.00006 -1.82216 D31 2.95358 0.00000 0.00000 -0.00001 -0.00001 2.95357 D32 -0.01843 0.00000 0.00000 -0.00002 -0.00002 -0.01845 D33 -0.58777 0.00000 0.00000 0.00000 0.00000 -0.58778 D34 2.72340 0.00000 0.00000 -0.00002 -0.00002 2.72339 D35 -1.00386 0.00000 0.00000 -0.00016 -0.00016 -1.00402 D36 3.05082 0.00000 0.00000 -0.00017 -0.00017 3.05064 D37 0.94311 0.00000 0.00000 -0.00013 -0.00013 0.94299 D38 -3.12709 0.00000 0.00000 -0.00019 -0.00019 -3.12728 D39 0.92759 0.00000 0.00000 -0.00020 -0.00020 0.92739 D40 -1.18012 0.00000 0.00000 -0.00015 -0.00015 -1.18027 D41 1.10694 0.00000 0.00000 -0.00020 -0.00020 1.10674 D42 -1.12157 0.00000 0.00000 -0.00021 -0.00021 -1.12178 D43 3.05391 0.00000 0.00000 -0.00017 -0.00017 3.05374 D44 2.72193 0.00000 0.00000 0.00021 0.00021 2.72214 D45 -1.54501 0.00000 0.00000 0.00017 0.00017 -1.54484 D46 0.56208 0.00000 0.00000 0.00012 0.00012 0.56220 D47 0.96519 0.00000 0.00000 0.00030 0.00030 0.96548 D48 2.98143 0.00000 0.00000 0.00025 0.00025 2.98168 D49 -1.19466 0.00000 0.00000 0.00020 0.00020 -1.19446 D50 -0.80509 0.00000 0.00000 0.00024 0.00024 -0.80486 D51 1.21115 0.00000 0.00000 0.00019 0.00019 1.21134 D52 -2.96494 0.00000 0.00000 0.00014 0.00014 -2.96480 D53 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D54 1.77215 0.00000 0.00000 0.00014 0.00014 1.77228 D55 -1.86272 0.00000 0.00000 0.00006 0.00006 -1.86265 D56 -1.77246 0.00000 0.00000 0.00018 0.00018 -1.77228 D57 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D58 2.64817 0.00000 0.00000 0.00007 0.00007 2.64825 D59 1.86240 0.00000 0.00000 0.00026 0.00026 1.86265 D60 -2.64847 0.00000 0.00000 0.00023 0.00023 -2.64825 D61 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D62 1.94934 0.00000 0.00000 -0.00013 -0.00013 1.94921 D63 -1.20242 0.00000 0.00000 -0.00012 -0.00012 -1.20254 D64 -2.68727 0.00000 0.00000 -0.00008 -0.00008 -2.68735 D65 0.44416 0.00000 0.00000 -0.00007 -0.00007 0.44409 D66 -0.00553 0.00000 0.00000 -0.00014 -0.00014 -0.00566 D67 3.12590 0.00000 0.00000 -0.00012 -0.00012 3.12578 D68 -1.94903 0.00000 0.00000 -0.00018 -0.00018 -1.94921 D69 1.20265 0.00000 0.00000 -0.00011 -0.00011 1.20254 D70 0.00578 0.00000 0.00000 -0.00012 -0.00012 0.00566 D71 -3.12572 0.00000 0.00000 -0.00005 -0.00005 -3.12578 D72 2.68752 0.00000 0.00000 -0.00017 -0.00017 2.68735 D73 -0.44399 0.00000 0.00000 -0.00010 -0.00010 -0.44409 D74 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D75 2.16132 0.00000 0.00000 -0.00007 -0.00007 2.16125 D76 -2.09095 0.00000 0.00000 -0.00008 -0.00008 -2.09103 D77 -2.16101 -0.00001 0.00000 -0.00024 -0.00024 -2.16125 D78 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D79 2.03109 0.00000 0.00000 -0.00019 -0.00019 2.03091 D80 2.09122 0.00000 0.00000 -0.00019 -0.00019 2.09103 D81 -2.03078 0.00000 0.00000 -0.00013 -0.00013 -2.03091 D82 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D83 0.00915 0.00000 0.00000 0.00006 0.00006 0.00921 D84 -3.12440 0.00000 0.00000 0.00005 0.00005 -3.12435 D85 -0.00924 0.00000 0.00000 0.00003 0.00003 -0.00921 D86 3.12437 0.00000 0.00000 -0.00002 -0.00002 3.12435 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-1.058398D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1625 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,22) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,20) 1.409 -DE/DX = 0.0 ! ! R23 R(19,22) 1.409 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2157 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7342 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3269 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7481 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9736 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9226 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0364 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8326 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2581 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.758 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9695 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9239 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0392 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8278 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2578 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2157 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.327 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7334 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.62 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5786 -DE/DX = 0.0 ! ! A21 A(2,7,20) 100.017 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.1474 -DE/DX = 0.0 ! ! A23 A(8,7,20) 120.5121 -DE/DX = 0.0 ! ! A24 A(9,7,20) 106.9987 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5755 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6228 -DE/DX = 0.0 ! ! A27 A(3,9,22) 100.0172 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1472 -DE/DX = 0.0 ! ! A29 A(7,9,22) 106.9988 -DE/DX = 0.0 ! ! A30 A(10,9,22) 120.5121 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0792 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.4583 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.559 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4413 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.9432 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0795 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5616 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0798 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4565 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9435 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0802 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4387 -DE/DX = 0.0 ! ! A43 A(20,19,22) 107.964 -DE/DX = 0.0 ! ! A44 A(7,20,19) 109.0181 -DE/DX = 0.0 ! ! A45 A(7,20,21) 134.7619 -DE/DX = 0.0 ! ! A46 A(19,20,21) 116.2177 -DE/DX = 0.0 ! ! A47 A(9,22,19) 109.0175 -DE/DX = 0.0 ! ! A48 A(9,22,23) 134.7616 -DE/DX = 0.0 ! ! A49 A(19,22,23) 116.2187 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8832 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2247 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6711 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.405 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0635 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.0407 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0061 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3307 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3231 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7816 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5344 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -54.0195 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.128 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.188 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 67.6341 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2807 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.4033 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -174.9573 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.2137 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.9666 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.515 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4311 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.3217 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.8401 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8601 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1073 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.4111 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.878 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.4056 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2279 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0557 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.677 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0394 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5167 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.799 -DE/DX = 0.0 ! ! D37 D(4,3,9,22) 54.0364 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1691 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1467 -DE/DX = 0.0 ! ! D40 D(11,3,9,22) -67.616 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.423 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2612 -DE/DX = 0.0 ! ! D43 D(13,3,9,22) 174.9762 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.955 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.5227 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2049 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.3011 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8234 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.449 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1285 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.3938 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.8786 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0097 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5365 -DE/DX = 0.0 ! ! D55 D(2,7,9,22) -106.7258 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5547 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0085 -DE/DX = 0.0 ! ! D58 D(8,7,9,22) 151.7293 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) 106.7075 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) -151.7464 -DE/DX = 0.0 ! ! D61 D(20,7,9,22) -0.0086 -DE/DX = 0.0 ! ! D62 D(2,7,20,19) 111.689 -DE/DX = 0.0 ! ! D63 D(2,7,20,21) -68.8935 -DE/DX = 0.0 ! ! D64 D(8,7,20,19) -153.969 -DE/DX = 0.0 ! ! D65 D(8,7,20,21) 25.4484 -DE/DX = 0.0 ! ! D66 D(9,7,20,19) -0.3166 -DE/DX = 0.0 ! ! D67 D(9,7,20,21) 179.1008 -DE/DX = 0.0 ! ! D68 D(3,9,22,19) -111.6712 -DE/DX = 0.0 ! ! D69 D(3,9,22,23) 68.9068 -DE/DX = 0.0 ! ! D70 D(7,9,22,19) 0.3312 -DE/DX = 0.0 ! ! D71 D(7,9,22,23) -179.0908 -DE/DX = 0.0 ! ! D72 D(10,9,22,19) 153.9834 -DE/DX = 0.0 ! ! D73 D(10,9,22,23) -25.4386 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0075 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 123.8345 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.8028 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -123.8167 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0103 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.373 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.818 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.355 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0077 -DE/DX = 0.0 ! ! D83 D(22,19,20,7) 0.5241 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) -179.0148 -DE/DX = 0.0 ! ! D85 D(20,19,22,9) -0.5295 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) 179.0131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RAM1|ZDO|C10H10O3|JS4913|09-Feb-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-0.9371803168,0.6993318202,1.4302358969|C,-1 .3420267509,1.3573992334,0.2710938032|C,-1.3416415181,-1.3571425292,0. 272255313|C,-0.9370461743,-0.6979715775,1.4308550375|H,-0.477743166,1. 2554890891,2.2614989291|H,-0.4775241645,-1.2533064007,2.2626222385|C,0 .29782987,0.703934559,-0.978010459|H,-0.0857166954,1.348323006,-1.7730 829445|C,0.2978894687,-0.7045415086,-0.9775278685|H,-0.0857223742,-1.3 495059036,-1.7721046412|H,-1.1867719273,-2.4441974792,0.1745346013|H,- 1.1873618554,2.4443819437,0.1722992583|C,-2.4015352289,-0.7618830445,- 0.5902931118|H,-2.3038175385,-1.1450996757,-1.6407446998|H,-3.39466767 53,-1.1300166893,-0.2078124902|C,-2.4017967105,0.7610885312,-0.5908521 264|H,-2.3043996817,1.1435747396,-1.6416029903|H,-3.3950041145,1.12917 58164,-0.2085086327|O,2.1164195452,0.0002256514,0.3516368605|C,1.45025 95619,1.1396419476,-0.1414600495|O,1.9183207727,2.2197273391,0.1812177 459|C,1.4504945382,-1.139584276,-0.1408436582|O,1.9187789557,-2.219410 1226,0.1823771477||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RM SD=5.514e-010|RMSF=1.060e-005|ZeroPoint=0.1849994|Thermal=0.1951883|Di pole=-2.2670197,-0.0003059,-0.8632591|DipoleDeriv=-0.3776908,0.1958174 ,0.0450728,0.4628118,-0.1776668,-0.2034601,-0.2324834,-0.0225199,-0.01 17219,0.0745668,-0.135123,0.0882134,-0.0884213,-0.0333029,0.0144406,0. 504737,-0.17248,-0.2410026,0.0742191,0.1352186,0.0881122,0.0889337,-0. 0331755,-0.0146326,0.5047268,0.1722863,-0.2412345,-0.3774595,-0.195728 ,0.0452242,-0.4630403,-0.1774198,0.2036398,-0.2320649,0.0226551,-0.011 9026,0.1497898,0.012453,0.0106026,0.0044538,0.0977911,0.0842966,-0.030 1151,0.0771654,0.1947993,0.1497875,-0.0124372,0.0106227,-0.0044667,0.0 976401,-0.0842106,-0.030103,-0.0770814,0.1949371,-0.1997004,-0.1110369 ,-0.056905,-0.5778261,-0.2168212,0.3206258,-0.4269276,0.1764141,-0.035 4731,0.0388588,-0.0385827,0.0588899,-0.0076565,0.139421,-0.1024341,-0. 0057141,-0.0727821,0.1721357,-0.1995654,0.1109361,-0.0570263,0.5774774 ,-0.2171989,-0.3204755,-0.4273324,-0.1762635,-0.0350085,0.0388789,0.03 86433,0.0588456,0.0076694,0.1395474,0.1024449,-0.0057001,0.072783,0.17 1993,0.0436817,-0.0203931,-0.0253262,0.0516133,0.1971448,0.0019388,-0. 0256264,0.0183622,0.0537378,0.0436513,0.0203262,-0.0253424,-0.0516825, 0.1971469,-0.0020796,-0.025554,-0.0184969,0.053756,-0.0417589,-0.03948 59,-0.0422233,-0.0238091,-0.0717874,-0.0353861,-0.0154942,0.0023573,-0 .0119704,0.0306811,0.0101023,0.0176312,0.0110533,0.0308104,0.0157936,0 .0033462,0.0097855,0.0467163,0.0658348,0.0061292,-0.0129771,0.0440947, 0.0536208,0.0066686,-0.0322006,-0.0206408,0.0320394,-0.0418837,0.03945 61,-0.0422654,0.0237917,-0.0717761,0.0354313,-0.0155067,-0.0022935,-0. 0120291,0.0307089,-0.010091,0.0176455,-0.0110549,0.0307883,-0.0157734, 0.0033645,-0.0097787,0.046742,0.0658478,-0.0061352,-0.0129752,-0.04413 55,0.0536282,-0.0066958,-0.0321928,0.0206124,0.0320365,-0.5824673,0.00 00717,-0.1538536,0.0000722,-1.5208092,0.0002907,-0.274735,0.0002884,-0 .3258562,1.1348512,0.0871919,0.0492258,0.3702595,1.9193917,-0.1041287, 0.6503525,0.0294202,0.2905994,-0.6277355,-0.3210317,-0.0552053,-0.3975 361,-1.1783412,0.015663,-0.2525047,-0.2062962,-0.3268872,1.1348442,-0. 0874635,0.0493068,-0.3701148,1.9194814,0.1032749,0.6504376,-0.0302178, 0.2905992,-0.6278879,0.3211624,-0.0553692,0.3975127,-1.1781902,-0.0152 317,-0.2527625,0.2067214,-0.326985|Polar=98.6227564,-0.0073914,121.595 3821,-0.1123478,-0.0110037,82.5879631|HyperPolar=836.1537473,-0.048665 8,-81.2106044,-0.0131784,-263.2908456,0.0500229,-19.6004378,82.4627534 ,0.0363863,10.9087386|PG=C01 [X(C10H10O3)]|NImag=1||0.25997600,0.02393 975,0.75905467,0.22457275,0.00315619,0.66660940,-0.10603424,0.09240686 ,-0.14225939,0.33858818,0.05538611,-0.16116474,0.17354345,0.05329538,0 .68350168,-0.09098418,0.05972008,-0.30071823,0.30436924,-0.15455601,0. 51567085,0.00024837,0.02045238,-0.02224022,-0.01815156,0.00068552,0.03 199059,0.33855201,-0.01602774,-0.06706315,-0.04050013,-0.00065817,-0.0 0886932,-0.00467974,-0.05309220,0.68374180,0.01169294,-0.13135114,0.03 947748,0.03198826,0.00462012,-0.08244777,0.30438050,0.15446515,0.51540 221,-0.07491680,0.02398543,-0.01531798,0.00024878,0.01605594,0.0116478 3,-0.10598822,-0.05544162,-0.09090257,0.25995898,-0.02394276,-0.383805 18,-0.06303906,-0.02045010,-0.06691063,0.13144030,-0.09251565,-0.16139 968,-0.05986423,-0.02384755,0.75904604,-0.01531013,0.06328581,-0.09799 160,-0.02222751,0.04058946,0.03932008,-0.14212309,-0.17370379,-0.30052 968,0.22456535,-0.00318070,0.66664366,-0.08780110,-0.06413842,-0.08212 898,0.00058470,-0.00139439,-0.01949433,0.00531749,-0.00017603,-0.00489 868,0.00442117,-0.00023409,-0.00221857,0.08092904,-0.05919873,-0.10693 771,-0.10463501,0.00525547,0.00767808,0.01007613,-0.00004551,-0.003460 55,0.00100568,-0.01348554,-0.02863280,-0.02433854,0.06594317,0.1325260 6,-0.08442400,-0.10221455,-0.19750337,-0.01987744,-0.00714118,-0.02734 283,-0.00273944,0.00073810,0.00243598,-0.00250836,-0.01006429,-0.00007 122,0.10743282,0.11660291,0.22508991,0.00441864,0.00024020,-0.00222405 ,0.00531669,0.00017346,-0.00489744,0.00058842,0.00137595,-0.01949045,- 0.08782126,0.06406428,-0.08220430,-0.00107979,-0.00002917,0.00077203,0 .08094773,0.01348944,-0.02859935,0.02436347,0.00004470,-0.00346226,-0. 00100105,-0.00527365,0.00767462,-0.01011106,0.05912349,-0.10673117,0.1 0453996,0.00002969,-0.00048308,0.00010038,-0.06585487,0.13229451,-0.00 252199,0.01008745,-0.00010138,-0.00273841,-0.00073340,0.00243618,-0.01 987309,0.00710607,-0.02734363,-0.08449179,0.10212070,-0.19768872,0.000 77193,-0.00009961,0.00017720,0.10750807,-0.11650082,0.22530287,0.00847 424,-0.05570548,0.04323272,0.03381825,-0.00309874,-0.07319895,0.018829 86,-0.00621108,-0.04082464,0.00818474,0.04698280,0.02821022,-0.0025386 2,0.00022313,0.00141187,-0.00219812,-0.00009434,0.00055430,0.36156261, -0.01453223,0.07577977,-0.04935533,-0.04700466,-0.01287737,0.08835558, -0.04739392,-0.00447032,0.08744927,-0.01611052,-0.07517225,-0.04178273 ,0.00328402,-0.00060395,-0.00179496,0.00278644,0.00059963,-0.00187718, 0.02028002,0.71161418,-0.00347568,0.04679458,-0.04187159,-0.02535365,- 0.00140182,0.04374796,-0.01943956,0.00484183,0.03942204,-0.00414698,-0 .03789065,-0.02588170,0.00172025,-0.00018657,-0.00110344,0.00134652,0. 00012016,-0.00064035,0.27776400,-0.17124343,0.41393483,-0.00237889,0.0 0885056,-0.00567129,-0.00833173,-0.00033243,0.01904843,-0.00461306,0.0 0002646,0.00981354,-0.00195314,-0.00899707,-0.00455758,0.00040125,-0.0 0003753,-0.00023759,0.00028688,0.00011532,-0.00030027,-0.05717442,0.04 452570,-0.08053301,0.08008066,0.00056042,-0.00230073,0.00142305,0.0005 1426,0.00128713,-0.00202577,0.00150300,-0.00053696,-0.00279125,0.00053 420,0.00236286,0.00114116,-0.00007830,0.00003654,0.00005711,-0.0000727 5,-0.00007612,0.00012956,0.05775917,-0.13345665,0.12521871,-0.06568218 ,0.15774584,0.00182912,-0.00776479,0.00471069,0.01290117,0.00025005,-0 .02128237,0.00345546,-0.00013063,-0.00706607,0.00131567,0.00730822,0.0 0391192,-0.00040407,0.00000538,0.00012746,-0.00031459,-0.00003417,0.00 008450,-0.08958637,0.13822769,-0.18137057,0.08990662,-0.14010477,0.209 71683,0.00819181,-0.04694681,0.02824741,0.01882171,0.00617739,-0.04081 568,0.03382472,0.00304533,-0.07320553,0.00846162,0.05573650,0.04317586 ,-0.00219841,0.00009445,0.00055477,-0.00253784,-0.00022243,0.00141140, -0.08454284,0.05150449,0.01829851,0.00960655,0.00936315,-0.00398328,0. 36161082,0.01612429,-0.07510644,0.04183101,0.04737144,-0.00453918,-0.0 8740531,0.04700268,-0.01294619,-0.08833590,0.01451645,0.07579622,0.049 26009,-0.00278656,0.00060075,0.00187712,-0.00328259,-0.00060284,0.0017 9397,-0.05146817,-0.37481478,0.05646649,0.01349830,-0.02875750,-0.0046 8080,-0.02009861,0.71184693,-0.00417035,0.03793445,-0.02595060,-0.0194 7705,-0.00480462,0.03949676,-0.02541182,0.00144332,0.04383912,-0.00347 870,-0.04690018,-0.04187392,0.00134921,-0.00012108,-0.00064233,0.00172 289,0.00018640,-0.00110485,0.01834793,-0.05629044,-0.09280241,-0.00505 848,0.02210429,0.00544149,0.27778016,0.17109578,0.41360925,-0.00195421 ,0.00898887,-0.00456345,-0.00461010,-0.00001869,0.00980834,-0.00832810 ,0.00034717,0.01904623,-0.00237649,-0.00885249,-0.00566136,0.00028686, -0.00011549,-0.00030018,0.00040105,0.00003739,-0.00023746,0.00960524,- 0.01349446,-0.00504414,-0.00123516,0.00032542,0.00123956,-0.05719203,- 0.04459734,-0.08050759,0.08010455,-0.00053384,0.00235682,-0.00114060,- 0.00150028,-0.00053440,0.00278658,-0.00050594,0.00128907,0.00201138,-0 .00055904,-0.00229695,-0.00141791,0.00007257,-0.00007619,-0.00012945,0 .00007803,0.00003648,-0.00005705,-0.00936529,-0.02877006,-0.02207981,- 0.00032479,0.00014447,0.00037661,-0.05783203,-0.13364573,-0.12524790,0 .06575427,0.15794630,0.00131719,-0.00730578,0.00391909,0.00345586,0.00 012539,-0.00706699,0.01290195,-0.00026710,-0.02129026,0.00182828,0.007 77101,0.00470478,-0.00031472,0.00003425,0.00008469,-0.00040412,-0.0000 0539,0.00012745,-0.00397708,0.00470359,0.00545244,0.00124011,-0.000376 96,-0.00046375,-0.08955056,-0.13825649,-0.18116472,0.08986195,0.140137 41,0.20950132,0.00439785,-0.00125259,-0.00157609,0.00048297,-0.0008239 6,-0.00073771,-0.03842317,0.03750306,0.00054997,0.00434479,-0.00608630 ,-0.00236349,-0.00030337,0.00000696,0.00013700,-0.00118416,-0.00043435 ,0.00049645,-0.00104990,0.00185635,0.00159386,0.00021008,-0.00017981,- 0.00012213,-0.00516477,-0.00777359,0.00298054,-0.00006469,-0.00041150, 0.00017251,0.04366179,0.00098019,-0.00127828,-0.00097104,0.00113228,0. 00007341,-0.00117533,0.03933349,-0.30339658,-0.02753473,-0.00051096,-0 .02039255,-0.01118649,-0.00011672,-0.00014534,0.00004335,-0.00050701,0 .00017638,-0.00017795,-0.00101187,0.00162158,0.00088824,0.00023085,-0. 00010041,-0.00006794,-0.00350222,-0.00558133,0.00332168,-0.00008072,-0 .00005505,0.00049039,-0.04638720,0.34729593,-0.00404520,-0.00026579,-0 .00264085,-0.00078255,0.00041449,0.00069030,0.00046081,-0.02187833,-0. 03730409,-0.00066927,-0.03130227,-0.00672779,0.00015986,-0.00072100,0. 00010256,0.00081739,-0.00031754,-0.00066132,0.00101837,-0.00163563,-0. 00127184,-0.00023552,0.00013476,0.00011857,0.00418729,0.00607089,-0.00 214441,0.00035985,0.00061811,-0.00047387,0.00672820,0.03076846,0.04951 114,0.00434233,0.00609281,-0.00237321,-0.03840973,-0.03745443,0.000583 97,0.00048252,0.00082326,-0.00073813,0.00439742,0.00125179,-0.00157866 ,-0.00118420,0.00043438,0.00049611,-0.00030343,-0.00000670,0.00013704, -0.00516606,0.00777397,0.00297236,-0.00006501,0.00041200,0.00017266,-0 .00104942,-0.00185482,0.00159480,0.00020995,0.00017965,-0.00012220,-0. 00032990,-0.00027509,0.00023223,0.04364448,0.00051545,-0.02034961,0.01 119738,-0.03928264,-0.30336915,0.02779663,-0.00113307,0.00007409,0.001 17622,-0.00098291,-0.00127737,0.00096950,0.00050754,0.00017703,0.00017 710,0.00011686,-0.00014470,-0.00004311,0.00350529,-0.00558644,-0.00331 714,0.00008127,-0.00005592,-0.00049095,0.00101253,0.00162216,-0.000890 47,-0.00023097,-0.00010046,0.00006808,0.00027534,0.00000009,-0.0001653 0,0.04633735,0.34725861,-0.00067617,0.03131233,-0.00676503,0.00049608, 0.02214110,-0.03735469,-0.00078102,-0.00041411,0.00068944,-0.00404490, 0.00026399,-0.00264116,0.00081695,0.00031671,-0.00066151,0.00015965,0. 00072121,0.00010195,0.00418426,-0.00606507,-0.00213459,0.00036023,-0.0 0061857,-0.00047303,0.00101697,0.00163280,-0.00127199,-0.00023518,-0.0 0013455,0.00011857,0.00023200,0.00016515,-0.00018833,0.00668992,-0.031 05880,0.04956806,-0.00036465,-0.00662209,0.00373355,0.00131942,-0.0269 8087,-0.01168398,-0.16833886,0.06704706,-0.10961557,-0.01314991,0.0089 3788,-0.02170306,-0.00062851,0.00005142,0.00031218,0.00291107,-0.00018 755,-0.00099344,-0.00555639,0.00811993,0.00417245,0.00105093,-0.000296 76,-0.00074589,-0.02516778,-0.00993522,0.00834040,-0.00082313,0.000509 54,-0.00021473,-0.00521316,0.01057683,-0.00648339,-0.00209961,-0.00061 156,-0.00140759,0.54074668,-0.00097147,-0.00392050,0.00209456,-0.01844 025,-0.03220338,-0.01593214,0.06540571,-0.10613704,0.04933258,-0.00618 448,0.01370223,-0.00281507,0.00026694,-0.00006791,0.00000814,0.0014006 2,-0.00087725,-0.00213936,-0.00069826,0.00061444,0.00072034,-0.0000153 5,-0.00005048,-0.00002873,-0.00199262,0.00068077,-0.00020492,0.0006170 8,-0.00008703,-0.00037537,0.02380652,-0.01758466,0.01586116,0.00045161 ,-0.00002653,-0.00117154,-0.01528495,0.56408647,-0.00061296,0.00652855 ,-0.00569062,-0.00541323,-0.02276035,0.00533481,-0.09713355,0.05522024 ,-0.13351261,-0.03517402,-0.00465128,-0.04200395,0.00036572,0.00005333 ,-0.00010170,-0.00310455,-0.00167853,-0.00065619,0.00228405,-0.0040510 8,-0.00191073,-0.00055422,0.00017056,0.00032128,0.00632829,0.00355660, -0.00083173,0.00097922,-0.00021276,0.00026609,-0.00555253,0.00505350,0 .00182736,-0.00232499,-0.00058351,-0.00062980,0.04144136,-0.00444635,0 .56282157,0.00005259,0.00060666,-0.00026938,-0.00037350,-0.00009101,0. 00047844,-0.00278654,-0.00256743,-0.02457222,-0.00161475,0.00094871,-0 .00203702,0.00005059,-0.00000288,-0.00002593,-0.00037340,-0.00032211,- 0.00030406,0.00029076,-0.00071269,-0.00022055,-0.00009222,0.00000983,0 .00006218,-0.00074272,0.00034625,-0.00139079,-0.00212489,0.00043605,0. 00062990,-0.00003449,0.00008695,-0.00011404,-0.00002053,-0.00002248,0. 00000431,-0.03926711,0.00781623,0.02281756,0.04972631,0.00003598,-0.00 044716,0.00033147,0.00036700,-0.00209473,-0.00001535,-0.00041383,0.005 80508,0.00734250,0.00160879,0.00032005,0.00105688,-0.00008812,-0.00000 169,0.00003732,0.00013878,0.00016618,0.00011582,-0.00003927,0.00006715 ,-0.00006949,0.00001233,-0.00000425,-0.00003353,-0.00026045,0.00011294 ,0.00003129,-0.00003893,0.00017338,-0.00005215,0.00023814,-0.00008827, 0.00050877,-0.00020770,-0.00017034,-0.00028990,0.00787267,-0.06638523, -0.07453198,-0.01099065,0.08502623,0.00008959,0.00043204,-0.00014763,- 0.00007540,0.00026537,0.00029959,-0.01097976,-0.00143569,-0.02865073,- 0.00110096,0.00080165,-0.00123005,0.00003263,-0.00000718,-0.00001332,- 0.00032249,-0.00019985,-0.00013382,0.00021397,-0.00033729,-0.00016882, -0.00004792,0.00001115,0.00009377,0.00026705,0.00030725,-0.00005239,-0 .00052836,-0.00004899,0.00017142,-0.00021798,0.00032050,-0.00028492,0. 00007503,-0.00000201,0.00003966,0.02109548,-0.07565218,-0.24853698,-0. 02105287,0.08909079,0.29929795,0.00016360,-0.00146854,0.00093898,0.000 22226,0.00046400,-0.00106007,-0.03712818,-0.00029901,-0.00605917,-0.00 001601,0.00230362,0.00138784,-0.00004354,0.00001564,0.00000559,0.00050 392,0.00002202,-0.00019015,-0.00044858,0.00118195,0.00058579,0.0001272 4,-0.00003558,-0.00009029,-0.00191540,-0.00088434,0.00036119,0.0001214 8,-0.00001931,-0.00019307,-0.00025554,0.00031157,-0.00008174,0.0000667 2,0.00004563,0.00006454,-0.21934764,-0.06799974,0.07301387,-0.00748260 ,-0.00143047,0.01188008,0.26768853,0.00011233,0.00077483,-0.00061146,0 .00076332,-0.00213285,0.00096737,0.00644917,0.00571715,0.00000041,0.00 044446,-0.00110943,-0.00032613,-0.00002180,-0.00001803,0.00001600,-0.0 0033485,0.00005046,0.00013198,0.00016410,-0.00042410,-0.00028776,0.000 00017,-0.00000764,0.00004499,0.00158859,0.00047236,-0.00014582,-0.0000 2628,0.00005113,0.00014223,0.00018555,-0.00018627,0.00014349,-0.000652 85,-0.00004014,0.00000008,-0.06462801,-0.05996749,0.02522915,0.0041232 5,0.00544328,-0.00302365,0.07843797,0.08094469,0.00001902,-0.00072755, 0.00063673,0.00014341,0.00005213,-0.00091074,-0.01438407,-0.00150835,0 .00404732,-0.00066488,0.00132449,0.00011121,-0.00006933,0.00002910,0.0 0002651,0.00048866,-0.00006393,-0.00017725,-0.00025455,0.00093584,0.00 045801,0.00010743,-0.00005415,-0.00006881,-0.00175821,-0.00081227,0.00 045584,0.00004412,-0.00000371,-0.00016748,-0.00012189,0.00008890,-0.00 004281,-0.00003834,0.00008724,0.00006588,0.07106615,0.02600553,-0.0664 8059,0.02629893,0.00404224,-0.01802718,-0.08320105,-0.03224022,0.07549 901,-0.01315643,-0.00895989,-0.02170380,-0.16832999,-0.06717438,-0.109 54304,0.00130462,0.02698080,-0.01170879,-0.00036718,0.00662362,0.00372 632,0.00291138,0.00018768,-0.00099446,-0.00062805,-0.00005120,0.000312 01,-0.02515660,0.00993394,0.00832647,-0.00081857,-0.00050874,-0.000216 42,-0.00555346,-0.00811524,0.00417845,0.00105024,0.00029620,-0.0007458 3,-0.00209950,0.00060968,-0.00140834,-0.00520501,-0.01058154,-0.006471 12,-0.06729020,0.00075562,0.00033576,0.00450064,0.00333845,0.00088978, -0.00297254,-0.02603879,0.00219365,0.54073190,0.00614650,0.01370862,0. 00276061,-0.06552135,-0.10627063,-0.04939068,0.01844661,-0.03216088,0. 01596032,0.00097265,-0.00392590,-0.00209455,-0.00140243,-0.00087418,0. 00213948,-0.00026674,-0.00006803,-0.00000810,0.00199159,0.00068025,0.0 0020634,-0.00061518,-0.00008692,0.00037493,0.00069847,0.00061516,-0.00 072113,0.00001519,-0.00005050,0.00002885,-0.00045421,-0.00002502,0.001 17083,-0.02381029,-0.01761233,-0.01584348,-0.00069455,-0.24102880,-0.0 0045083,0.00034948,-0.02439941,-0.01100628,-0.01114489,-0.02600275,0.0 0308789,0.01532148,0.56411917,-0.03518463,0.00459286,-0.04200934,-0.09 707342,-0.05527516,-0.13342128,-0.00543762,0.02279253,0.00530275,-0.00 061230,-0.00652914,-0.00568317,-0.00310406,0.00167808,-0.00065920,0.00 036592,-0.00005329,-0.00010154,0.00632537,-0.00355619,-0.00082809,0.00 097626,0.00021275,0.00026638,0.00228277,0.00404902,-0.00191336,-0.0005 5407,-0.00017030,0.00032134,-0.00232519,0.00058256,-0.00063169,-0.0055 2918,-0.00503573,0.00184777,0.00033741,0.00057474,-0.07077690,-0.00039 236,-0.02744808,-0.00344725,0.00303893,0.01021001,0.00375105,0.0414604 0,0.00446756,0.56281737,-0.00161422,-0.00095156,-0.00203586,-0.0027922 9,0.00254653,-0.02457660,-0.00037350,0.00009208,0.00047816,0.00005280, -0.00060657,-0.00026863,-0.00037346,0.00032175,-0.00030432,0.00005055, 0.00000286,-0.00002591,-0.00073765,-0.00034847,-0.00138818,-0.00212007 ,-0.00043490,0.00062897,0.00029059,0.00071238,-0.00022121,-0.00009217, -0.00000977,0.00006218,-0.00002058,0.00002253,0.00000419,-0.00003439,- 0.00008713,-0.00011400,0.00450201,-0.00033723,-0.00040283,0.00050392,- 0.00014899,-0.00006530,-0.00006220,0.00019098,-0.00006624,-0.03925586, -0.00777830,0.02276202,0.04970262,-0.00161046,0.00031772,-0.00105872,0 .00040101,0.00580137,-0.00737748,-0.00036641,-0.00209593,0.00001733,-0 .00003589,-0.00044795,-0.00033130,-0.00013917,0.00016633,-0.00011619,0 .00008814,-0.00000170,-0.00003732,0.00025989,0.00011216,-0.00003183,0. 00003819,0.00017286,0.00005212,0.00003958,0.00006775,0.00006912,-0.000 01242,-0.00000425,0.00003364,0.00020793,-0.00017005,0.00029022,-0.0002 3846,-0.00008906,-0.00050932,-0.00332288,-0.02437177,0.02746341,0.0001 5017,-0.00150801,0.00036277,0.00001965,-0.00202585,-0.00018267,-0.0078 3486,-0.06628108,0.07440724,0.01094722,0.08490470,-0.00109939,-0.00080 334,-0.00122799,-0.01098406,0.00140570,-0.02864185,-0.00007470,-0.0002 6359,0.00029971,0.00008968,-0.00043161,-0.00014691,-0.00032231,0.00019 949,-0.00013389,0.00003255,0.00000717,-0.00001328,0.00026785,-0.000307 16,-0.00005195,-0.00052764,0.00004876,0.00017088,0.00021367,0.00033687 ,-0.00016904,-0.00004785,-0.00001108,0.00009371,0.00007484,0.00000218, 0.00003946,-0.00021794,-0.00032082,-0.00028429,0.00088681,0.01102193,- 0.00347570,-0.00006522,-0.00036107,0.00073219,-0.00020356,-0.00005697, 0.00003622,0.02103718,0.07552636,-0.24865073,-0.02098826,-0.08894065,0 .29943449,-0.00001532,-0.00230180,0.00138954,-0.03713063,0.00027821,-0 .00605378,0.00022268,-0.00046413,-0.00105940,0.00016322,0.00146901,0.0 0093745,0.00050389,-0.00002211,-0.00019010,-0.00004354,-0.00001564,0.0 0000560,-0.00191461,0.00088396,0.00036009,0.00012154,0.00001914,-0.000 19297,-0.00044825,-0.00118126,0.00058660,0.00012717,0.00003552,-0.0000 9029,0.00006651,-0.00004552,0.00006459,-0.00025540,-0.00031170,-0.0000 8156,-0.00298476,0.01115440,0.00303533,-0.00006203,-0.00001914,-0.0002 0365,0.00084640,-0.00055315,-0.00009517,-0.21936729,0.06799578,0.07299 127,-0.00747637,0.00143411,0.01187737,0.26771484,-0.00044483,-0.001110 15,0.00032738,-0.00647400,0.00571610,-0.00000175,-0.00076238,-0.002133 06,-0.00096613,-0.00011268,0.00077582,0.00061138,0.00033542,0.00005044 ,-0.00013221,0.00002175,-0.00001807,-0.00001597,-0.00159041,0.00047282 ,0.00014548,0.00002633,0.00005105,-0.00014246,-0.00016417,-0.00042471, 0.00028847,-0.00000014,-0.00000765,-0.00004506,0.00065274,-0.00004002, -0.00000008,-0.00018540,-0.00018677,-0.00014347,0.02604648,-0.02599919 ,-0.01019131,-0.00019033,-0.00202652,0.00005847,0.00055371,-0.00165043 ,0.00002749,0.06462042,-0.05995995,-0.02521730,-0.00410753,0.00544162, 0.00301092,-0.07842944,0.08093736,-0.00066474,-0.00132243,0.00011141,- 0.01437350,0.00150111,0.00405067,0.00014402,-0.00005129,-0.00090947,0. 00001885,0.00072669,0.00063518,0.00048832,0.00006382,-0.00017716,-0.00 006934,-0.00002908,0.00002653,-0.00175667,0.00081146,0.00045446,0.0000 4412,0.00000358,-0.00016734,-0.00025401,-0.00093467,0.00045827,0.00010 734,0.00005410,-0.00006877,-0.00003877,-0.00008713,0.00006594,-0.00012 165,-0.00008892,-0.00004292,0.00217600,-0.00306699,0.00376016,-0.00006 612,0.00018416,0.00003617,-0.00009549,-0.00002624,0.00074486,0.0710455 9,-0.02599455,-0.06646035,0.02630258,-0.00405022,-0.01803334,-0.083178 63,0.03221862,0.07547359,0.00000386,-0.00116592,0.00115479,0.00100492, 0.00017894,-0.00161535,0.00100449,-0.00018039,-0.00161467,0.00000353,0 .00116665,0.00115403,-0.00014563,-0.00012452,-0.00013143,-0.00014569,0 .00012451,-0.00013165,-0.04359040,0.02860336,-0.04527879,-0.00273136,- 0.00290527,-0.00144483,-0.04358567,-0.02863559,-0.04525845,-0.00273106 ,0.00290401,-0.00144663,-0.00004215,0.00009618,-0.00004946,-0.00004197 ,-0.00009619,-0.00004936,-0.00016174,0.00000437,0.00004392,0.00010479, 0.00005658,0.00005145,-0.00000337,0.00002469,0.00001343,-0.00016181,-0 .00000447,0.00004403,0.00010484,-0.00005649,0.00005145,-0.00000337,-0. 00002471,0.00001340,0.36619066,0.00003347,0.00129410,0.00023073,-0.002 68383,0.00087040,0.00490997,0.00268270,0.00086692,-0.00491088,-0.00003 283,0.00129379,-0.00023179,-0.00059624,-0.00035692,-0.00011309,0.00059 549,-0.00035676,0.00011351,0.03002979,-0.00679885,0.01741450,0.0020243 0,0.00138315,0.00092025,-0.03006113,-0.00682684,-0.01742636,-0.0020259 1,0.00138373,-0.00092135,0.00021612,-0.00017256,0.00017890,-0.00021578 ,-0.00017268,-0.00017900,-0.00066673,-0.00008644,0.00051059,0.00003039 ,0.00000368,0.00005187,-0.00013504,0.00019166,-0.00018758,0.00066677,- 0.00008674,-0.00051054,-0.00003039,0.00000368,-0.00005182,0.00013500,0 .00019189,0.00018754,0.00005333,0.56166222,0.00059768,0.00140830,-0.00 125168,-0.00130619,-0.00032289,0.00130267,-0.00130843,0.00032360,0.001 30634,0.00059798,-0.00141028,-0.00125059,-0.00047656,0.00006539,-0.000 11294,-0.00047713,-0.00006533,-0.00011288,-0.04370930,0.01551579,-0.01 684254,-0.00142053,-0.00120408,-0.00023517,-0.04368750,-0.01552916,-0. 01682145,-0.00141941,0.00120327,-0.00023539,0.00012349,0.00013635,-0.0 0008660,0.00012351,-0.00013634,-0.00008621,-0.00012307,0.00000114,0.00 001821,0.00000798,0.00002669,0.00006387,-0.00000692,0.00004903,0.00003 744,-0.00012353,-0.00000108,0.00001870,0.00000809,-0.00002664,0.000063 87,-0.00000699,-0.00004913,0.00003730,0.23560505,-0.00006367,0.2160169 0,-0.00110405,0.00253411,0.00039913,-0.01762843,0.00279704,0.01008775, 0.00113981,-0.00023200,-0.00361556,0.00001509,-0.00102889,-0.00130813, 0.00044119,0.00035736,0.00039797,0.00062583,-0.00036784,0.00073606,-0. 17350026,-0.04572130,-0.09158620,-0.01070808,0.00047368,-0.01200784,-0 .01909660,-0.04083042,-0.01529940,0.00096150,0.00118714,-0.00332263,-0 .00018868,-0.00043016,0.00024163,0.00071128,0.00085969,-0.00038671,-0. 00046312,-0.00020110,0.00034046,-0.00004123,-0.00001607,-0.00004296,-0 .00013918,0.00003224,-0.00009218,0.00044312,-0.00050209,-0.00080759,-0 .00034183,0.00008934,-0.00004587,0.00004191,0.00038722,0.00043026,-0.1 5542441,0.09223113,-0.07609671,0.54380307,0.00197731,-0.00501895,0.002 17859,-0.00125693,0.00239869,-0.00404059,0.00020999,-0.00181182,-0.002 79726,0.00126313,0.00312717,0.00232818,0.00046306,0.00105391,0.0003530 5,-0.00084138,-0.00011708,0.00045301,-0.05125817,-0.06844541,-0.033117 40,0.00805929,0.00770216,0.00801583,-0.04236908,-0.05776535,-0.0293368 8,0.00200011,-0.00386459,0.00149476,-0.00032045,-0.00023541,0.00002356 ,0.00196865,0.00097027,-0.00021237,-0.00024228,-0.00003366,-0.00013342 ,0.00003164,-0.00007004,-0.00002698,0.00000447,-0.00020801,0.00010632, 0.00023549,-0.00089981,-0.00004548,-0.00001362,0.00011348,-0.00006640, -0.00000257,0.00020523,0.00009019,0.10671630,-0.14524530,0.08076919,0. 32785190,1.18840779,0.00094600,-0.00759796,0.00614849,0.00237600,0.002 79616,-0.00269570,0.00757419,0.00005820,-0.01463631,0.00271155,0.01006 662,0.00471362,0.00039796,0.00017536,0.00016144,0.00033855,-0.00025004 ,0.00068215,-0.08073310,-0.01115203,-0.13696509,-0.02016442,-0.0042327 9,-0.01479280,-0.02688716,-0.04508590,0.00306850,-0.00286328,-0.000089 93,0.00015376,-0.00050304,-0.00044457,0.00041578,0.00069507,0.00062345 ,-0.00010150,-0.00154047,-0.00033246,0.00085688,0.00010886,-0.00001817 ,0.00002581,-0.00028271,0.00008122,-0.00026661,0.00076603,-0.00069691, -0.00057537,0.00006466,-0.00001020,-0.00012032,0.00015307,0.00041185,0 .00026645,-0.07557226,0.06702363,-0.10535768,0.26871723,0.22182143,0.3 6620580,-0.00064132,-0.00010040,0.00010861,0.00036291,-0.00088707,-0.0 0071000,-0.00011564,0.00001309,0.00096816,-0.00030208,-0.00048499,-0.0 0010267,-0.00011258,-0.00010683,-0.00028850,-0.00006488,0.00009123,-0. 00023366,-0.01544729,-0.03574141,-0.02146292,-0.00059479,-0.00093220,0 .00007193,-0.00263866,0.00049058,-0.00388196,-0.00002928,-0.00084014,0 .00084654,-0.00001253,0.00016571,-0.00001102,0.00051071,-0.00018100,-0 .00000731,0.00005333,0.00000653,-0.00004002,0.00004388,0.00003261,0.00 003287,0.00003449,0.00003506,-0.00000092,-0.00017086,0.00006130,0.0001 3627,0.00008481,-0.00004164,0.00005519,-0.00000158,-0.00009042,-0.0000 5852,0.01787023,0.00060453,0.00456648,-0.20539265,-0.32728263,-0.10368 713,0.20728937,-0.00175605,0.00303265,-0.00120747,0.00117818,-0.001579 55,0.00147065,-0.00074781,0.00049376,0.00271223,-0.00097911,-0.0023386 6,-0.00140789,-0.00026007,-0.00062676,-0.00032893,0.00031209,0.0001129 5,-0.00033768,-0.02461989,-0.02706068,-0.01666814,-0.00005202,-0.00147 498,-0.00018754,-0.00160947,0.00462295,-0.00411165,-0.00056852,-0.0001 1223,0.00041783,0.00012260,0.00021108,-0.00001906,-0.00102138,-0.00089 654,0.00009091,0.00027620,0.00005080,-0.00002347,0.00001489,0.00005619 ,0.00003177,0.00003843,0.00011076,-0.00002419,-0.00027078,0.00059121,0 .00011625,0.00006430,-0.00009182,0.00005988,-0.00001550,-0.00018825,-0 .00010751,-0.00256555,-0.13183261,-0.00143805,-0.34699207,-0.77862039, -0.24048298,0.36245970,0.92932522,-0.00012098,0.00216070,-0.00143509,- 0.00029428,-0.00065030,0.00146470,-0.00106640,-0.00000854,0.00270212,- 0.00048784,-0.00200363,-0.00102803,-0.00040976,-0.00037648,-0.00014123 ,-0.00003276,0.00007069,-0.00022346,-0.02166075,-0.02861132,0.00054095 ,0.00031946,0.00024407,0.00057506,-0.00119556,0.00305655,-0.00318666,0 .00035437,-0.00041627,0.00022739,0.00002134,0.00013027,-0.00001505,-0. 00024694,-0.00027714,-0.00019641,0.00028766,0.00004471,-0.00009873,0.0 0000864,0.00003218,0.00000843,0.00004949,0.00002279,0.00003008,-0.0001 0351,0.00019730,0.00007390,0.00002882,-0.00000937,0.00004489,-0.000014 98,-0.00009106,-0.00002490,0.00498337,0.00222627,0.01440033,-0.1038320 1,-0.22571765,-0.12607809,0.12628941,0.24826400,0.11103766,0.00001564, 0.00102946,-0.00131105,0.00113777,0.00022921,-0.00361293,-0.01762976,- 0.00279090,0.01009692,-0.00110461,-0.00253666,0.00039850,0.00062587,0. 00036856,0.00073552,0.00044161,-0.00035702,0.00039793,-0.01910607,0.04 082193,-0.01532783,0.00096164,-0.00118887,-0.00332115,-0.17351467,0.04 564539,-0.09160306,-0.01071140,-0.00048288,-0.01200661,0.00071139,-0.0 0086016,-0.00038574,-0.00018879,0.00043032,0.00024118,0.00044301,0.000 50188,-0.00080855,-0.00034207,-0.00008945,-0.00004571,0.00004208,-0.00 038678,0.00043062,-0.00046276,0.00020126,0.00034015,-0.00004125,0.0000 1608,-0.00004300,-0.00013915,-0.00003229,-0.00009211,-0.15538805,-0.09 228270,-0.07603433,0.03729184,-0.02541581,0.03088904,-0.00144702,0.017 94306,-0.00379256,0.54394079,-0.00126306,0.00311841,-0.00232816,-0.000 20343,-0.00180917,0.00278821,0.00125579,0.00240045,0.00403734,-0.00197 541,-0.00501586,-0.00216941,0.00084187,-0.00011721,-0.00045243,-0.0004 6191,0.00105312,-0.00035407,0.04235528,-0.05770562,0.02937085,-0.00200 118,-0.00386542,-0.00149247,0.05119105,-0.06840432,0.03305168,-0.00807 581,0.00769836,-0.00803023,-0.00196863,0.00096976,0.00021181,0.0003198 1,-0.00023518,-0.00002294,-0.00023481,-0.00089949,0.00004571,0.0000134 7,0.00011366,0.00006621,0.00000256,0.00020485,-0.00009016,0.00024082,- 0.00003320,0.00013420,-0.00003147,-0.00007012,0.00002708,-0.00000463,- 0.00020824,-0.00010646,-0.10676935,-0.14538267,-0.08076764,0.02547089, -0.15690870,0.02159565,0.00177107,0.01528077,0.00063918,-0.32782651,1. 18806786,0.00271560,-0.01006566,0.00472438,0.00757377,-0.00006890,-0.0 1463796,0.00238096,-0.00280094,-0.00270203,0.00094793,0.00760888,0.006 14381,0.00033770,0.00025082,0.00068216,0.00039787,-0.00017584,0.000161 91,-0.02692004,0.04512411,0.00301998,-0.00286164,0.00009244,0.00015407 ,-0.08075203,0.01108745,-0.13695749,-0.02015819,0.00421562,-0.01478547 ,0.00069614,-0.00062387,-0.00010062,-0.00050315,0.00044501,0.00041532, 0.00076509,0.00069706,-0.00057529,0.00006484,0.00001012,-0.00012028,0. 00015312,-0.00041152,0.00026665,-0.00154067,0.00033278,0.00085643,0.00 010884,0.00001830,0.00002579,-0.00028269,-0.00008135,-0.00026642,-0.07 550481,-0.06702295,-0.10528027,0.03087878,-0.02149801,0.01749440,-0.00 350863,0.01425123,0.00139422,0.26891050,-0.22217208,0.36640425,-0.0003 0246,0.00048506,-0.00010320,-0.00011522,-0.00001228,0.00096829,0.00036 270,0.00088696,-0.00071047,-0.00064047,0.00009962,0.00010817,-0.000064 80,-0.00009148,-0.00023363,-0.00011281,0.00010685,-0.00028842,-0.00263 969,-0.00049388,-0.00388230,-0.00002949,0.00084074,0.00084605,-0.01546 108,0.03573350,-0.02148279,-0.00059456,0.00093218,0.00007156,0.0005106 3,0.00018109,-0.00000777,-0.00001255,-0.00016580,-0.00001081,-0.000170 80,-0.00006136,0.00013632,0.00008479,0.00004172,0.00005519,-0.00000161 ,0.00009038,-0.00005857,0.00005328,-0.00000654,-0.00003997,0.00004390, -0.00003260,0.00003291,0.00003451,-0.00003510,-0.00000092,0.01786947,- 0.00057243,0.00456618,-0.00144337,-0.00177588,-0.00350517,0.00071887,- 0.00095294,0.00091694,-0.20553332,0.32735105,-0.10389980,0.20744153,0. 00097985,-0.00233581,0.00140928,0.00074583,0.00049135,-0.00271010,-0.0 0117675,-0.00158063,-0.00146815,0.00175408,0.00303204,0.00120368,-0.00 031222,0.00011319,0.00033743,0.00025945,-0.00062595,0.00032938,0.00160 835,0.00462370,0.00410538,0.00056879,-0.00011211,-0.00041746,0.0246090 5,-0.02702357,0.01667615,0.00005256,-0.00147470,0.00018862,0.00102132, -0.00089635,-0.00009036,-0.00012240,0.00021105,0.00001875,0.00027048,0 .00059111,-0.00011661,-0.00006418,-0.00009191,-0.00005976,0.00001557,- 0.00018806,0.00010762,-0.00027575,0.00005068,0.00002324,-0.00001493,0. 00005619,-0.00003182,-0.00003842,0.00011081,0.00002421,0.00259952,-0.1 3183054,0.00151553,-0.01794784,0.01526890,-0.01425894,0.00095528,-0.00 906637,0.00107214,0.34706090,-0.77824888,0.24078661,-0.36254683,0.9289 2534,-0.00048925,0.00200455,-0.00103091,-0.00106666,0.00001059,0.00270 372,-0.00029464,0.00065268,0.00146606,-0.00012231,-0.00216413,-0.00143 401,-0.00003248,-0.00007099,-0.00022356,-0.00040939,0.00037646,-0.0001 4186,-0.00119498,-0.00306259,-0.00318572,0.00035382,0.00041632,0.00022 733,-0.02167616,0.02861771,0.00051937,0.00031944,-0.00024270,0.0005749 7,-0.00024785,0.00027760,-0.00019666,0.00002136,-0.00013042,-0.0000149 1,-0.00010340,-0.00019771,0.00007392,0.00002877,0.00000946,0.00004491, -0.00001501,0.00009112,-0.00002499,0.00028780,-0.00004474,-0.00009865, 0.00000866,-0.00003221,0.00000847,0.00004952,-0.00002284,0.00003005,0. 00498239,-0.00214872,0.01440056,-0.00378286,-0.00064646,0.00140221,0.0 0091654,-0.00106748,-0.00007551,-0.10405314,0.22602293,-0.12631174,0.1 2652096,-0.24864753,0.11128352||0.00000853,0.00004287,0.00000990,-0.00 000140,0.00000610,-0.00002371,0.00001767,0.00000821,-0.00002079,-0.000 00056,-0.00004864,0.00000992,-0.00000070,0.00000087,0.00000439,0.,-0.0 0000212,0.00000393,-0.00000538,0.00001558,0.00001109,0.00000532,-0.000 00468,-0.00000441,-0.00001733,-0.00001424,0.00000893,-0.00000218,0.000 00437,-0.00000119,0.00000123,-0.00000237,0.00000463,0.00000144,0.00000 153,-0.00000128,-0.00000861,-0.00000714,-0.00000324,0.00000937,0.00000 148,0.00000081,-0.00000032,-0.00000036,-0.00000025,0.00000080,0.000000 90,0.00001025,0.00000357,0.00000107,0.00000033,0.00000029,0.00000267,- 0.00000140,-0.00000158,-0.00000153,-0.00000052,-0.00001336,-0.00000699 ,-0.00000107,-0.00000111,-0.00000182,-0.00000031,0.00000587,0.00000383 ,-0.00000800,-0.00000153,0.00000040,0.00000200|||@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 15:07:01 2016.