Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3272. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguess da2.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.90851 0.92117 -0.74045 C 1.13631 0.6779 0.51873 C 1.10695 0.77178 -1.89114 C -0.30677 0.4142 -1.55271 C 0.53458 -1.38601 0.89596 C -0.9284 1.53079 -0.72426 C -0.33439 -1.54295 -0.34492 C 0.01354 1.70075 0.63131 C -1.72744 -1.72562 0.20566 O -1.60322 -1.98338 1.51271 C -0.44093 -1.50003 2.04159 O -0.23434 -1.21914 3.19817 O -2.76033 -1.65284 -0.41651 H 2.976 1.18548 -0.76527 H 1.81558 0.77463 1.39508 H 1.47766 0.90283 -2.91847 H -0.89017 0.27946 -2.49093 H 1.36286 -2.12863 0.93132 H -0.93748 2.47971 -1.30584 H -1.98051 1.28957 -0.45286 H 0.00627 -2.3761 -0.99958 H -0.5917 1.50559 1.54475 H 0.42072 2.73378 0.7076 Add virtual bond connecting atoms C5 and C2 Dist= 4.12D+00. Add virtual bond connecting atoms C7 and C4 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.497 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4103 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1827 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.523 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.113 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.497 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.523 calculate D2E/DX2 analytically ! ! R10 R(4,7) 2.3 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.113 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.523 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.509 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.113 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.6594 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.113 calculate D2E/DX2 analytically ! ! R17 R(6,20) 1.113 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.509 calculate D2E/DX2 analytically ! ! R19 R(7,21) 1.113 calculate D2E/DX2 analytically ! ! R20 R(8,22) 1.113 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.113 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.338 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.208 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.3654 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.208 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.0804 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.9598 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 123.9597 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 116.1835 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 109.47 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 109.4725 calculate D2E/DX2 analytically ! ! A7 A(5,2,8) 114.7744 calculate D2E/DX2 analytically ! ! A8 A(5,2,15) 96.566 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 109.4724 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 112.1847 calculate D2E/DX2 analytically ! ! A11 A(1,3,16) 123.9077 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 123.9076 calculate D2E/DX2 analytically ! ! A13 A(3,4,6) 109.47 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 109.47 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 109.4724 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 109.47 calculate D2E/DX2 analytically ! ! A17 A(6,4,17) 109.4725 calculate D2E/DX2 analytically ! ! A18 A(7,4,17) 109.4724 calculate D2E/DX2 analytically ! ! A19 A(2,5,7) 96.5413 calculate D2E/DX2 analytically ! ! A20 A(2,5,11) 112.388 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 115.5464 calculate D2E/DX2 analytically ! ! A22 A(7,5,11) 104.0 calculate D2E/DX2 analytically ! ! A23 A(7,5,18) 112.4413 calculate D2E/DX2 analytically ! ! A24 A(11,5,18) 113.9888 calculate D2E/DX2 analytically ! ! A25 A(4,6,8) 106.7239 calculate D2E/DX2 analytically ! ! A26 A(4,6,19) 110.1306 calculate D2E/DX2 analytically ! ! A27 A(4,6,20) 111.0743 calculate D2E/DX2 analytically ! ! A28 A(8,6,19) 110.1305 calculate D2E/DX2 analytically ! ! A29 A(8,6,20) 111.0744 calculate D2E/DX2 analytically ! ! A30 A(19,6,20) 107.7269 calculate D2E/DX2 analytically ! ! A31 A(4,7,5) 109.47 calculate D2E/DX2 analytically ! ! A32 A(4,7,9) 107.8 calculate D2E/DX2 analytically ! ! A33 A(4,7,21) 108.9307 calculate D2E/DX2 analytically ! ! A34 A(5,7,9) 104.0 calculate D2E/DX2 analytically ! ! A35 A(5,7,21) 112.4413 calculate D2E/DX2 analytically ! ! A36 A(9,7,21) 113.9887 calculate D2E/DX2 analytically ! ! A37 A(2,8,6) 106.8155 calculate D2E/DX2 analytically ! ! A38 A(2,8,22) 110.108 calculate D2E/DX2 analytically ! ! A39 A(2,8,23) 111.0213 calculate D2E/DX2 analytically ! ! A40 A(6,8,22) 110.108 calculate D2E/DX2 analytically ! ! A41 A(6,8,23) 111.0213 calculate D2E/DX2 analytically ! ! A42 A(22,8,23) 107.7843 calculate D2E/DX2 analytically ! ! A43 A(7,9,10) 107.1 calculate D2E/DX2 analytically ! ! A44 A(7,9,13) 126.45 calculate D2E/DX2 analytically ! ! A45 A(10,9,13) 126.45 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 112.9058 calculate D2E/DX2 analytically ! ! A47 A(5,11,10) 106.4385 calculate D2E/DX2 analytically ! ! A48 A(5,11,12) 126.7807 calculate D2E/DX2 analytically ! ! A49 A(10,11,12) 126.7808 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 70.1982 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -61.8008 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,15) 178.1977 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) -109.8017 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,8) 118.1993 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) -1.8022 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 0.2118 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,16) -179.7883 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,4) -179.7883 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,16) 0.2116 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,7) -61.5645 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,11) -169.6594 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 57.1653 calculate D2E/DX2 analytically ! ! D14 D(8,2,5,7) 67.9303 calculate D2E/DX2 analytically ! ! D15 D(8,2,5,11) -40.1646 calculate D2E/DX2 analytically ! ! D16 D(8,2,5,18) -173.3399 calculate D2E/DX2 analytically ! ! D17 D(15,2,5,7) -177.0652 calculate D2E/DX2 analytically ! ! D18 D(15,2,5,11) 74.84 calculate D2E/DX2 analytically ! ! D19 D(15,2,5,18) -58.3353 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,6) 58.3111 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,22) 177.8557 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,23) -62.86 calculate D2E/DX2 analytically ! ! D23 D(5,2,8,6) -74.4241 calculate D2E/DX2 analytically ! ! D24 D(5,2,8,22) 45.1205 calculate D2E/DX2 analytically ! ! D25 D(5,2,8,23) 164.4048 calculate D2E/DX2 analytically ! ! D26 D(15,2,8,6) 178.3126 calculate D2E/DX2 analytically ! ! D27 D(15,2,8,22) -62.1427 calculate D2E/DX2 analytically ! ! D28 D(15,2,8,23) 57.1415 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,6) 61.5896 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,7) -58.4074 calculate D2E/DX2 analytically ! ! D31 D(1,3,4,17) -178.4089 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,6) -118.4103 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,7) 121.5927 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,17) 1.5912 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,8) -58.502 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,19) 61.028 calculate D2E/DX2 analytically ! ! D37 D(3,4,6,20) -179.7109 calculate D2E/DX2 analytically ! ! D38 D(7,4,6,8) 61.495 calculate D2E/DX2 analytically ! ! D39 D(7,4,6,19) -178.975 calculate D2E/DX2 analytically ! ! D40 D(7,4,6,20) -59.7139 calculate D2E/DX2 analytically ! ! D41 D(17,4,6,8) -178.5035 calculate D2E/DX2 analytically ! ! D42 D(17,4,6,19) -58.9735 calculate D2E/DX2 analytically ! ! D43 D(17,4,6,20) 60.2876 calculate D2E/DX2 analytically ! ! D44 D(3,4,7,5) 56.521 calculate D2E/DX2 analytically ! ! D45 D(3,4,7,9) 169.0408 calculate D2E/DX2 analytically ! ! D46 D(3,4,7,21) -66.7975 calculate D2E/DX2 analytically ! ! D47 D(6,4,7,5) -63.476 calculate D2E/DX2 analytically ! ! D48 D(6,4,7,9) 49.0438 calculate D2E/DX2 analytically ! ! D49 D(6,4,7,21) 173.2055 calculate D2E/DX2 analytically ! ! D50 D(17,4,7,5) 176.5225 calculate D2E/DX2 analytically ! ! D51 D(17,4,7,9) -70.9577 calculate D2E/DX2 analytically ! ! D52 D(17,4,7,21) 53.204 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,4) 0.1725 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,9) -114.8079 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,21) 121.3912 calculate D2E/DX2 analytically ! ! D56 D(11,5,7,4) 115.2408 calculate D2E/DX2 analytically ! ! D57 D(11,5,7,9) 0.2604 calculate D2E/DX2 analytically ! ! D58 D(11,5,7,21) -123.5405 calculate D2E/DX2 analytically ! ! D59 D(18,5,7,4) -120.9582 calculate D2E/DX2 analytically ! ! D60 D(18,5,7,9) 124.0614 calculate D2E/DX2 analytically ! ! D61 D(18,5,7,21) 0.2605 calculate D2E/DX2 analytically ! ! D62 D(2,5,11,10) 116.4271 calculate D2E/DX2 analytically ! ! D63 D(2,5,11,12) -63.5729 calculate D2E/DX2 analytically ! ! D64 D(7,5,11,10) 13.1487 calculate D2E/DX2 analytically ! ! D65 D(7,5,11,12) -166.8513 calculate D2E/DX2 analytically ! ! D66 D(18,5,11,10) -109.6416 calculate D2E/DX2 analytically ! ! D67 D(18,5,11,12) 70.3584 calculate D2E/DX2 analytically ! ! D68 D(4,6,8,2) 0.1873 calculate D2E/DX2 analytically ! ! D69 D(4,6,8,22) -119.3574 calculate D2E/DX2 analytically ! ! D70 D(4,6,8,23) 121.3584 calculate D2E/DX2 analytically ! ! D71 D(19,6,8,2) -119.3428 calculate D2E/DX2 analytically ! ! D72 D(19,6,8,22) 121.1125 calculate D2E/DX2 analytically ! ! D73 D(19,6,8,23) 1.8283 calculate D2E/DX2 analytically ! ! D74 D(20,6,8,2) 121.3962 calculate D2E/DX2 analytically ! ! D75 D(20,6,8,22) 1.8515 calculate D2E/DX2 analytically ! ! D76 D(20,6,8,23) -117.4327 calculate D2E/DX2 analytically ! ! D77 D(4,7,9,10) -130.0778 calculate D2E/DX2 analytically ! ! D78 D(4,7,9,13) 49.9222 calculate D2E/DX2 analytically ! ! D79 D(5,7,9,10) -13.9204 calculate D2E/DX2 analytically ! ! D80 D(5,7,9,13) 166.0796 calculate D2E/DX2 analytically ! ! D81 D(21,7,9,10) 108.8699 calculate D2E/DX2 analytically ! ! D82 D(21,7,9,13) -71.1301 calculate D2E/DX2 analytically ! ! D83 D(7,9,10,11) 24.3957 calculate D2E/DX2 analytically ! ! D84 D(13,9,10,11) -155.6044 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,5) -24.1269 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,12) 155.873 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 1.908513 0.921173 -0.740451 2 6 0 1.136312 0.677896 0.518727 3 6 0 1.106955 0.771777 -1.891141 4 6 0 -0.306769 0.414205 -1.552711 5 6 0 0.534584 -1.386013 0.895962 6 6 0 -0.928402 1.530791 -0.724257 7 6 0 -0.334392 -1.542954 -0.344917 8 6 0 0.013538 1.700752 0.631309 9 6 0 -1.727437 -1.725621 0.205664 10 8 0 -1.603220 -1.983381 1.512712 11 6 0 -0.440931 -1.500029 2.041585 12 8 0 -0.234342 -1.219140 3.198169 13 8 0 -2.760327 -1.652837 -0.416514 14 1 0 2.976000 1.185477 -0.765270 15 1 0 1.815585 0.774626 1.395083 16 1 0 1.477665 0.902832 -2.918467 17 1 0 -0.890166 0.279462 -2.490933 18 1 0 1.362861 -2.128627 0.931320 19 1 0 -0.937484 2.479713 -1.305836 20 1 0 -1.980508 1.289572 -0.452860 21 1 0 0.006274 -2.376101 -0.999579 22 1 0 -0.591698 1.505592 1.544748 23 1 0 0.420719 2.733783 0.707596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496999 0.000000 3 C 1.410284 2.411875 0.000000 4 C 2.413350 2.538281 1.497000 0.000000 5 C 3.144620 2.182682 3.570940 3.153516 0.000000 6 C 2.901721 2.556459 2.465846 1.523000 3.643238 7 C 3.355442 2.800182 3.134688 2.300000 1.523000 8 C 2.465847 1.523001 2.901949 2.554945 3.141599 9 C 4.595735 3.751794 4.320574 3.112721 2.389264 10 O 5.083841 3.946572 5.149967 4.101953 2.303787 11 C 4.372851 3.090331 4.798269 4.074464 1.509000 12 O 4.968450 3.557646 5.627069 5.024333 2.432951 13 O 5.341210 4.635815 4.796785 3.403462 3.556716 14 H 1.100000 2.300161 2.220825 3.462874 3.915707 15 H 2.142573 1.113000 3.361760 3.650175 2.560946 16 H 2.220297 3.461419 1.100000 2.299620 4.547316 17 H 3.362824 3.650125 2.142572 1.113000 4.034201 18 H 3.520488 2.845721 4.055135 3.927349 1.113000 19 H 3.293692 3.297909 2.727519 2.173723 4.686015 20 H 3.917003 3.321550 3.445169 2.185713 3.912003 21 H 3.815452 3.592928 3.451886 2.861775 2.202830 22 H 3.437257 2.173435 3.902466 3.296447 3.170301 23 H 2.756071 2.185044 3.327735 3.319438 4.125671 6 7 8 9 10 6 C 0.000000 7 C 3.153514 0.000000 8 C 1.659427 3.405245 0.000000 9 C 3.479573 1.509000 3.866807 0.000000 10 O 4.220049 2.292310 4.118690 1.338000 0.000000 11 C 4.131995 2.389265 3.527098 2.253130 1.365376 12 O 4.840379 3.559259 3.895637 3.382446 2.301881 13 O 3.685938 2.429478 4.476473 1.208000 2.273779 14 H 3.919857 4.310420 3.315437 5.616006 6.016653 15 H 3.548641 3.608486 2.165279 4.496549 4.394162 16 H 3.316331 3.986048 3.921894 5.190533 6.120247 17 H 2.165278 2.869751 3.547554 3.463094 4.653824 18 H 4.624085 2.202830 4.071218 3.199833 3.026012 19 H 1.113000 4.179585 2.294287 4.538005 5.320397 20 H 1.113000 3.277888 2.306667 3.096625 3.836410 21 H 4.026565 1.113000 4.390965 2.209409 3.009370 22 H 2.293990 3.595924 1.113000 3.677469 3.632786 23 H 2.305975 4.468607 1.113000 4.975217 5.195784 11 12 13 14 15 11 C 0.000000 12 O 1.208000 0.000000 13 O 3.383075 4.431098 0.000000 14 H 5.173567 5.638912 6.409610 0.000000 15 H 3.268621 3.380595 5.487570 2.486461 0.000000 16 H 5.835826 6.696788 5.545429 2.638400 4.328665 17 H 4.890002 5.919612 3.396247 4.329667 4.761029 18 H 2.209409 2.918361 4.363910 4.057575 2.974712 19 H 5.223996 5.870433 4.603435 4.157237 4.216832 20 H 4.046533 4.761591 3.044208 4.967435 4.253279 21 H 3.196275 4.360911 2.918417 4.643167 4.351446 22 H 3.050136 3.207128 4.304087 4.262291 2.520262 23 H 4.521850 4.717802 5.533995 3.331073 2.501317 16 17 18 19 20 16 H 0.000000 17 H 2.485558 0.000000 18 H 4.901406 4.752562 0.000000 19 H 3.304554 2.499560 5.615447 0.000000 20 H 4.264709 2.522481 4.977766 1.797749 0.000000 21 H 4.074128 3.174863 2.372750 4.956147 4.205159 22 H 4.956397 4.228380 4.171827 3.032212 2.442518 23 H 4.197362 4.239422 4.957894 2.441961 3.032869 21 22 23 21 H 0.000000 22 H 4.679605 0.000000 23 H 5.403436 1.798406 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449116 -0.936225 -0.760899 2 6 0 1.207270 -1.306474 -0.011405 3 6 0 2.636254 0.460346 -0.819792 4 6 0 1.547641 1.206806 -0.113584 5 6 0 -0.685429 -0.838919 -0.992824 6 6 0 1.543583 0.824259 1.360584 7 6 0 -0.482922 0.669450 -1.050633 8 6 0 1.317959 -0.818415 1.427023 9 6 0 -1.564813 1.217709 -0.152856 10 8 0 -2.430082 0.222548 0.073437 11 6 0 -1.868527 -1.013412 -0.072544 12 8 0 -2.244537 -2.043206 0.434807 13 8 0 -1.636253 2.343212 0.280047 14 1 0 3.135237 -1.667723 -1.212731 15 1 0 1.084955 -2.412703 -0.019485 16 1 0 3.484036 0.945063 -1.326068 17 1 0 1.723844 2.301319 -0.212384 18 1 0 -0.826736 -1.287601 -2.001529 19 1 0 2.515422 1.096706 1.829700 20 1 0 0.739122 1.361316 1.911204 21 1 0 -0.515860 1.062985 -2.091217 22 1 0 0.383629 -1.054096 1.984024 23 1 0 2.162539 -1.316438 1.953735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375851 0.7170141 0.5763377 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 455.6877524984 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) = 0.869283558051E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0019 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=1.32D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.86D-03 Max=4.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.48D-04 Max=1.12D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.72D-04 Max=2.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.09D-05 Max=6.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=1.06D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.67D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.79D-07 Max=2.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=3.78D-08 Max=4.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=7.23D-09 Max=1.03D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.18D-09 Max=1.31D-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 -- -1.56726 -1.45526 -1.40847 -1.39948 -1.19946 Alpha occ. eigenvalues -- -1.14004 -1.13376 -0.98508 -0.85887 -0.85183 Alpha occ. eigenvalues -- -0.84312 -0.78882 -0.67524 -0.66588 -0.65796 Alpha occ. eigenvalues -- -0.64620 -0.64268 -0.59074 -0.57001 -0.55457 Alpha occ. eigenvalues -- -0.53914 -0.53688 -0.52213 -0.51061 -0.50223 Alpha occ. eigenvalues -- -0.47707 -0.46076 -0.45400 -0.44979 -0.42223 Alpha occ. eigenvalues -- -0.41817 -0.41309 -0.36094 -0.34308 Alpha virt. eigenvalues -- -0.03236 -0.02530 0.02265 0.04461 0.04729 Alpha virt. eigenvalues -- 0.06780 0.10860 0.11171 0.11668 0.12687 Alpha virt. eigenvalues -- 0.12712 0.12910 0.13447 0.14175 0.14477 Alpha virt. eigenvalues -- 0.14822 0.14907 0.15238 0.16051 0.16082 Alpha virt. eigenvalues -- 0.16227 0.16406 0.16677 0.17858 0.19050 Alpha virt. eigenvalues -- 0.21376 0.22243 0.23408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160865 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.025768 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159779 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.030546 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.218084 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.160083 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.227078 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.155760 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.657899 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.257629 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.651197 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.250599 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263784 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848101 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901502 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849724 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.889770 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847403 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.899113 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.894327 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856663 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900772 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.893553 Mulliken charges: 1 1 C -0.160865 2 C -0.025768 3 C -0.159779 4 C -0.030546 5 C -0.218084 6 C -0.160083 7 C -0.227078 8 C -0.155760 9 C 0.342101 10 O -0.257629 11 C 0.348803 12 O -0.250599 13 O -0.263784 14 H 0.151899 15 H 0.098498 16 H 0.150276 17 H 0.110230 18 H 0.152597 19 H 0.100887 20 H 0.105673 21 H 0.143337 22 H 0.099228 23 H 0.106447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008967 2 C 0.072730 3 C -0.009502 4 C 0.079684 5 C -0.065487 6 C 0.046477 7 C -0.083742 8 C 0.049915 9 C 0.342101 10 O -0.257629 11 C 0.348803 12 O -0.250599 13 O -0.263784 APT charges: 1 1 C -0.160865 2 C -0.025768 3 C -0.159779 4 C -0.030546 5 C -0.218084 6 C -0.160083 7 C -0.227078 8 C -0.155760 9 C 0.342101 10 O -0.257629 11 C 0.348803 12 O -0.250599 13 O -0.263784 14 H 0.151899 15 H 0.098498 16 H 0.150276 17 H 0.110230 18 H 0.152597 19 H 0.100887 20 H 0.105673 21 H 0.143337 22 H 0.099228 23 H 0.106447 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008967 2 C 0.072730 3 C -0.009502 4 C 0.079684 5 C -0.065487 6 C 0.046477 7 C -0.083742 8 C 0.049915 9 C 0.342101 10 O -0.257629 11 C 0.348803 12 O -0.250599 13 O -0.263784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9665 Y= -0.6448 Z= -1.6813 Tot= 5.2828 N-N= 4.556877524984D+02 E-N=-8.144725455860D+02 KE=-4.663936789695D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.873 8.664 107.185 7.621 0.363 52.748 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 -0.063064634 -0.031171992 -0.033452448 2 6 0.034026389 0.009054074 0.014888168 3 6 0.010122222 -0.014519088 0.073662164 4 6 0.017113377 0.009575518 -0.011773437 5 6 -0.013422307 0.044291150 -0.066939167 6 6 0.041589029 -0.023927165 0.053302818 7 6 0.030948497 0.037440316 0.003351421 8 6 -0.036363237 -0.041686292 -0.050438749 9 6 0.054294661 0.021404895 -0.082133636 10 8 -0.072788740 -0.020245140 0.084855509 11 6 0.070394154 0.022829027 -0.033004914 12 8 -0.019223839 -0.004910873 0.027625629 13 8 -0.037766482 -0.006104174 0.004695682 14 1 -0.006838060 -0.005001792 0.004196298 15 1 -0.004253360 -0.011130247 0.002875632 16 1 -0.005221419 -0.004623883 0.005694743 17 1 -0.003447751 -0.019360532 0.009513878 18 1 0.004982740 0.022313710 0.003257805 19 1 0.003774932 0.000524230 0.000728077 20 1 0.001959439 -0.001311311 0.004710590 21 1 -0.004320748 0.018759606 -0.008452198 22 1 -0.003767296 -0.000725004 -0.002077123 23 1 0.001272432 -0.001475033 -0.005086744 ------------------------------------------------------------------- Cartesian Forces: Max 0.084855509 RMS 0.031315716 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076969086 RMS 0.015952579 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 --- -0.04442 -0.00456 0.00133 0.00273 0.00849 Eigenvalues --- 0.00897 0.00981 0.01324 0.01465 0.01763 Eigenvalues --- 0.02060 0.02193 0.02636 0.02790 0.02888 Eigenvalues --- 0.03208 0.03284 0.03470 0.03638 0.03691 Eigenvalues --- 0.03928 0.04025 0.04377 0.04469 0.04653 Eigenvalues --- 0.04985 0.05648 0.05734 0.06012 0.06473 Eigenvalues --- 0.08114 0.09044 0.09548 0.09751 0.10570 Eigenvalues --- 0.13371 0.14078 0.16302 0.16876 0.16959 Eigenvalues --- 0.19962 0.28307 0.29220 0.29943 0.30343 Eigenvalues --- 0.32058 0.32825 0.32901 0.32966 0.33713 Eigenvalues --- 0.34537 0.34802 0.35210 0.36468 0.36711 Eigenvalues --- 0.38025 0.39971 0.42475 0.50704 0.54701 Eigenvalues --- 0.70757 1.22803 1.24449 Eigenvectors required to have negative eigenvalues: R10 R4 R12 R7 R1 1 -0.68091 -0.61378 0.12249 0.08965 0.08504 D32 D5 D58 D4 D60 1 0.08356 -0.07898 0.07655 -0.07492 -0.07177 RFO step: Lambda0=5.440350022D-02 Lambda=-1.16717233D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.03387560 RMS(Int)= 0.00213881 Iteration 2 RMS(Cart)= 0.00336181 RMS(Int)= 0.00049166 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00049165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82892 -0.03961 0.00000 -0.04233 -0.04239 2.78653 R2 2.66505 -0.05722 0.00000 -0.00771 -0.00718 2.65787 R3 2.07870 -0.00793 0.00000 -0.00183 -0.00183 2.07687 R4 4.12467 -0.07388 0.00000 -0.03404 -0.03398 4.09069 R5 2.87805 -0.02374 0.00000 -0.01195 -0.01224 2.86582 R6 2.10326 -0.00130 0.00000 0.00078 0.00078 2.10404 R7 2.82892 -0.03872 0.00000 -0.05654 -0.05607 2.77285 R8 2.07870 -0.00763 0.00000 -0.00129 -0.00129 2.07740 R9 2.87805 -0.02198 0.00000 -0.02087 -0.02046 2.85759 R10 4.34637 -0.07697 0.00000 0.22514 0.22476 4.57113 R11 2.10326 -0.00387 0.00000 -0.00416 -0.00416 2.09910 R12 2.87805 -0.02385 0.00000 -0.05599 -0.05675 2.82130 R13 2.85160 0.00730 0.00000 0.00011 -0.00004 2.85156 R14 2.10326 -0.01108 0.00000 -0.00694 -0.00694 2.09632 R15 3.13586 -0.06092 0.00000 -0.06176 -0.06155 3.07431 R16 2.10327 0.00004 0.00000 0.00424 0.00424 2.10751 R17 2.10327 -0.00042 0.00000 0.00237 0.00237 2.10564 R18 2.85160 0.00511 0.00000 -0.01281 -0.01268 2.83891 R19 2.10327 -0.01039 0.00000 -0.00995 -0.00995 2.09331 R20 2.10327 0.00047 0.00000 0.00291 0.00291 2.10617 R21 2.10327 -0.00125 0.00000 0.00241 0.00241 2.10567 R22 2.52845 0.06087 0.00000 0.03093 0.03108 2.55954 R23 2.28279 0.02951 0.00000 0.00615 0.00615 2.28894 R24 2.58019 0.03357 0.00000 0.01578 0.01571 2.59589 R25 2.28279 0.02202 0.00000 0.00519 0.00519 2.28798 A1 1.95617 0.00617 0.00000 0.01397 0.01354 1.96972 A2 2.16351 -0.00739 0.00000 -0.00531 -0.00510 2.15841 A3 2.16351 0.00123 0.00000 -0.00866 -0.00845 2.15505 A4 2.02778 -0.01246 0.00000 -0.01469 -0.01407 2.01371 A5 1.91061 0.01238 0.00000 0.02672 0.02519 1.93580 A6 1.91065 0.00594 0.00000 0.01026 0.01036 1.92102 A7 2.00319 -0.01196 0.00000 -0.01833 -0.01746 1.98573 A8 1.68539 0.00024 0.00000 -0.01276 -0.01325 1.67215 A9 1.91065 0.00648 0.00000 0.00671 0.00661 1.91727 A10 1.95799 0.00729 0.00000 0.01216 0.01223 1.97022 A11 2.16260 0.00020 0.00000 -0.00889 -0.00896 2.15364 A12 2.16260 -0.00749 0.00000 -0.00327 -0.00334 2.15925 A13 1.91061 0.00920 0.00000 0.04100 0.03854 1.94915 A14 1.91061 -0.00983 0.00000 -0.04936 -0.04879 1.86182 A15 1.91065 0.00787 0.00000 0.03284 0.03132 1.94198 A16 1.91061 -0.01000 0.00000 -0.04982 -0.04930 1.86131 A17 1.91065 0.00893 0.00000 0.02980 0.02821 1.93887 A18 1.91065 -0.00618 0.00000 -0.00447 -0.00380 1.90686 A19 1.68496 0.00512 0.00000 0.03153 0.03160 1.71656 A20 1.96154 -0.00797 0.00000 -0.03259 -0.03288 1.92866 A21 2.01667 -0.00746 0.00000 -0.03202 -0.03242 1.98425 A22 1.81514 0.00658 0.00000 0.00590 0.00634 1.82148 A23 1.96247 0.00189 0.00000 0.01625 0.01639 1.97886 A24 1.98948 0.00384 0.00000 0.01839 0.01723 2.00670 A25 1.86268 0.00523 0.00000 0.01599 0.01615 1.87884 A26 1.92214 -0.00129 0.00000 -0.01009 -0.01001 1.91213 A27 1.93861 -0.00030 0.00000 0.00071 0.00052 1.93913 A28 1.92214 -0.00593 0.00000 -0.00560 -0.00588 1.91626 A29 1.93861 -0.00091 0.00000 -0.00256 -0.00240 1.93622 A30 1.88019 0.00299 0.00000 0.00122 0.00123 1.88142 A31 1.91061 -0.00355 0.00000 -0.02948 -0.03006 1.88055 A32 1.88146 -0.00882 0.00000 -0.01942 -0.01906 1.86240 A33 1.90120 -0.00419 0.00000 -0.02168 -0.02096 1.88024 A34 1.81514 0.00971 0.00000 0.01442 0.01394 1.82909 A35 1.96247 0.00396 0.00000 0.02987 0.02910 1.99157 A36 1.98948 0.00262 0.00000 0.02400 0.02291 2.01239 A37 1.86428 0.00298 0.00000 0.01842 0.01784 1.88212 A38 1.92175 0.00211 0.00000 -0.00258 -0.00237 1.91937 A39 1.93769 -0.00237 0.00000 -0.00866 -0.00854 1.92915 A40 1.92175 0.00013 0.00000 -0.00065 -0.00021 1.92154 A41 1.93769 -0.00539 0.00000 -0.00906 -0.00915 1.92854 A42 1.88119 0.00252 0.00000 0.00238 0.00226 1.88345 A43 1.86925 0.00803 0.00000 0.00452 0.00476 1.87401 A44 2.20697 0.02406 0.00000 0.03047 0.03032 2.23729 A45 2.20697 -0.03209 0.00000 -0.03499 -0.03514 2.17183 A46 1.97058 -0.03850 0.00000 -0.02954 -0.02974 1.94083 A47 1.85770 0.01555 0.00000 0.00804 0.00790 1.86560 A48 2.21274 0.02157 0.00000 0.02328 0.02334 2.23608 A49 2.21274 -0.03711 0.00000 -0.03131 -0.03125 2.18149 D1 1.22519 0.00001 0.00000 0.03511 0.03552 1.26071 D2 -1.07863 0.01659 0.00000 0.04890 0.04918 -1.02945 D3 3.11014 -0.00257 0.00000 0.01803 0.01820 3.12834 D4 -1.91640 -0.00269 0.00000 0.03976 0.03990 -1.87650 D5 2.06297 0.01389 0.00000 0.05355 0.05356 2.11653 D6 -0.03145 -0.00527 0.00000 0.02269 0.02258 -0.00887 D7 0.00370 -0.00150 0.00000 0.00558 0.00535 0.00904 D8 -3.13790 -0.00323 0.00000 0.01791 0.01762 -3.12028 D9 -3.13790 0.00120 0.00000 0.00093 0.00098 -3.13692 D10 0.00369 -0.00053 0.00000 0.01326 0.01325 0.01694 D11 -1.07450 0.00419 0.00000 -0.00437 -0.00396 -1.07846 D12 -2.96112 -0.00350 0.00000 -0.01746 -0.01661 -2.97772 D13 0.99772 0.00660 0.00000 0.02133 0.02098 1.01870 D14 1.18561 -0.00192 0.00000 0.00229 0.00208 1.18769 D15 -0.70100 -0.00961 0.00000 -0.01080 -0.01056 -0.71157 D16 -3.02535 0.00049 0.00000 0.02799 0.02702 -2.99833 D17 -3.09037 0.00160 0.00000 -0.00343 -0.00333 -3.09370 D18 1.30620 -0.00609 0.00000 -0.01651 -0.01597 1.29023 D19 -1.01814 0.00401 0.00000 0.02227 0.02161 -0.99653 D20 1.01772 -0.01743 0.00000 -0.04007 -0.04065 0.97707 D21 3.10417 -0.01434 0.00000 -0.03137 -0.03156 3.07261 D22 -1.09711 -0.01134 0.00000 -0.03557 -0.03565 -1.13277 D23 -1.29895 -0.00061 0.00000 -0.02797 -0.02854 -1.32749 D24 0.78750 0.00248 0.00000 -0.01927 -0.01946 0.76805 D25 2.86940 0.00548 0.00000 -0.02348 -0.02355 2.84586 D26 3.11214 0.00140 0.00000 -0.00703 -0.00748 3.10466 D27 -1.08460 0.00449 0.00000 0.00167 0.00161 -1.08299 D28 0.99731 0.00749 0.00000 -0.00253 -0.00248 0.99483 D29 1.07494 -0.01607 0.00000 -0.05432 -0.05521 1.01973 D30 -1.01940 -0.00344 0.00000 0.01181 0.01180 -1.00760 D31 -3.11382 0.00532 0.00000 0.02740 0.02793 -3.08589 D32 -2.06665 -0.01434 0.00000 -0.06665 -0.06752 -2.13417 D33 2.12219 -0.00171 0.00000 -0.00052 -0.00052 2.12168 D34 0.02777 0.00705 0.00000 0.01507 0.01562 0.04339 D35 -1.02105 0.01604 0.00000 0.05074 0.05187 -0.96918 D36 1.06514 0.01130 0.00000 0.04789 0.04873 1.11387 D37 -3.13655 0.01401 0.00000 0.04334 0.04415 -3.09240 D38 1.07329 0.00352 0.00000 -0.01511 -0.01482 1.05847 D39 -3.12370 -0.00122 0.00000 -0.01795 -0.01797 3.14151 D40 -1.04220 0.00149 0.00000 -0.02251 -0.02255 -1.06475 D41 -3.11547 -0.00470 0.00000 -0.03284 -0.03300 3.13471 D42 -1.02928 -0.00944 0.00000 -0.03568 -0.03615 -1.06543 D43 1.05222 -0.00673 0.00000 -0.04024 -0.04073 1.01149 D44 0.98648 -0.00171 0.00000 0.00015 0.00070 0.98718 D45 2.95032 0.00336 0.00000 -0.00757 -0.00678 2.94354 D46 -1.16584 -0.00162 0.00000 -0.00389 -0.00326 -1.16910 D47 -1.10786 -0.00084 0.00000 0.01066 0.00983 -1.09803 D48 0.85598 0.00422 0.00000 0.00294 0.00235 0.85833 D49 3.02301 -0.00075 0.00000 0.00662 0.00587 3.02888 D50 3.08090 -0.00187 0.00000 0.00740 0.00727 3.08817 D51 -1.23845 0.00320 0.00000 -0.00032 -0.00021 -1.23865 D52 0.92858 -0.00178 0.00000 0.00337 0.00331 0.93189 D53 0.00301 0.00041 0.00000 -0.00242 -0.00232 0.00069 D54 -2.00378 0.00718 0.00000 0.02555 0.02567 -1.97811 D55 2.11868 -0.00476 0.00000 -0.03067 -0.03104 2.08763 D56 2.01133 -0.00475 0.00000 -0.02513 -0.02501 1.98632 D57 0.00455 0.00202 0.00000 0.00284 0.00298 0.00753 D58 -2.15619 -0.00992 0.00000 -0.05338 -0.05373 -2.20991 D59 -2.11112 0.00542 0.00000 0.01071 0.01062 -2.10050 D60 2.16528 0.01219 0.00000 0.03868 0.03861 2.20389 D61 0.00455 0.00025 0.00000 -0.01754 -0.01810 -0.01356 D62 2.03204 0.00867 0.00000 0.02502 0.02472 2.05675 D63 -1.10956 0.00829 0.00000 0.03055 0.03052 -1.07904 D64 0.22949 0.00248 0.00000 -0.00218 -0.00225 0.22724 D65 -2.91210 0.00210 0.00000 0.00336 0.00355 -2.90855 D66 -1.91361 -0.00665 0.00000 -0.03714 -0.03788 -1.95148 D67 1.22799 -0.00702 0.00000 -0.03160 -0.03208 1.19591 D68 0.00327 0.00168 0.00000 -0.01118 -0.01092 -0.00765 D69 -2.08318 -0.00268 0.00000 -0.01863 -0.01864 -2.10182 D70 2.11810 -0.00249 0.00000 -0.01543 -0.01553 2.10257 D71 -2.08292 0.00341 0.00000 -0.00543 -0.00514 -2.08807 D72 2.11381 -0.00095 0.00000 -0.01288 -0.01286 2.10095 D73 0.03191 -0.00075 0.00000 -0.00968 -0.00976 0.02215 D74 2.11876 0.00410 0.00000 -0.00170 -0.00138 2.11738 D75 0.03232 -0.00027 0.00000 -0.00915 -0.00910 0.02321 D76 -2.04959 -0.00007 0.00000 -0.00594 -0.00600 -2.05559 D77 -2.27029 0.00036 0.00000 0.03411 0.03459 -2.23570 D78 0.87131 -0.00237 0.00000 0.02273 0.02305 0.89436 D79 -0.24296 -0.00285 0.00000 -0.00095 -0.00115 -0.24411 D80 2.89864 -0.00558 0.00000 -0.01232 -0.01269 2.88595 D81 1.90014 0.01029 0.00000 0.06005 0.06034 1.96048 D82 -1.24145 0.00756 0.00000 0.04867 0.04881 -1.19265 D83 0.42578 -0.00890 0.00000 -0.01166 -0.01118 0.41460 D84 -2.71581 -0.00617 0.00000 -0.00028 -0.00019 -2.71600 D85 -0.42109 0.00913 0.00000 0.01307 0.01277 -0.40832 D86 2.72050 0.00951 0.00000 0.00753 0.00720 2.72770 Item Value Threshold Converged? Maximum Force 0.076969 0.000450 NO RMS Force 0.015953 0.000300 NO Maximum Displacement 0.164217 0.001800 NO RMS Displacement 0.034722 0.001200 NO Predicted change in Energy=-1.801771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.895103 0.890088 -0.736038 2 6 0 1.129295 0.667536 0.504266 3 6 0 1.104010 0.780030 -1.893731 4 6 0 -0.301816 0.481337 -1.597940 5 6 0 0.536693 -1.381433 0.873681 6 6 0 -0.923582 1.539035 -0.714006 7 6 0 -0.321939 -1.579490 -0.331506 8 6 0 -0.007602 1.663940 0.624662 9 6 0 -1.713694 -1.739473 0.210983 10 8 0 -1.605962 -1.954499 1.543908 11 6 0 -0.425077 -1.452432 2.034272 12 8 0 -0.231742 -1.132240 3.185796 13 8 0 -2.763243 -1.681763 -0.390895 14 1 0 2.970902 1.113992 -0.755979 15 1 0 1.800985 0.751662 1.388258 16 1 0 1.502437 0.894129 -2.911931 17 1 0 -0.889376 0.343920 -2.530550 18 1 0 1.389255 -2.089107 0.927901 19 1 0 -0.938696 2.514894 -1.253673 20 1 0 -1.974999 1.277297 -0.454043 21 1 0 0.020755 -2.391305 -1.002767 22 1 0 -0.618268 1.437290 1.529047 23 1 0 0.389891 2.699537 0.730221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474566 0.000000 3 C 1.406483 2.400768 0.000000 4 C 2.395079 2.549906 1.467330 0.000000 5 C 3.097786 2.164698 3.557013 3.206543 0.000000 6 C 2.892508 2.541260 2.465557 1.512170 3.630742 7 C 3.343311 2.802449 3.168787 2.418939 1.492967 8 C 2.463866 1.516526 2.891242 2.534773 3.103637 9 C 4.564521 3.736616 4.326335 3.193368 2.373100 10 O 5.054431 3.929065 5.161294 4.183934 2.317020 11 C 4.306420 3.041588 4.769823 4.116749 1.508978 12 O 4.898373 3.504599 5.589509 5.049027 2.449177 13 O 5.332329 4.633829 4.824375 3.492074 3.546679 14 H 1.099034 2.275754 2.211628 3.437999 3.848157 15 H 2.130880 1.113412 3.355299 3.662271 2.532452 16 H 2.211043 3.443978 1.099315 2.269868 4.521250 17 H 3.357365 3.659218 2.137597 1.110798 4.074225 18 H 3.449663 2.801093 4.034218 3.980801 1.109325 19 H 3.307319 3.283241 2.755372 2.158586 4.678010 20 H 3.899633 3.305572 3.435152 2.177520 3.891053 21 H 3.788386 3.585599 3.467655 2.951331 2.192508 22 H 3.427400 2.167181 3.887627 3.285123 3.115869 23 H 2.773028 2.174121 3.328603 3.289256 4.086129 6 7 8 9 10 6 C 0.000000 7 C 3.198981 0.000000 8 C 1.626854 3.396013 0.000000 9 C 3.496927 1.502289 3.829504 0.000000 10 O 4.215282 2.303589 4.061141 1.354449 0.000000 11 C 4.092728 2.371432 3.445731 2.251069 1.373687 12 O 4.777323 3.546770 3.798456 3.378524 2.293553 13 O 3.723211 2.444167 4.451814 1.211256 2.270935 14 H 3.917835 4.275257 3.328678 5.569804 5.970996 15 H 3.530260 3.591470 2.164790 4.465949 4.353713 16 H 3.336517 4.013194 3.921775 5.199226 6.134437 17 H 2.174696 2.976120 3.532046 3.540626 4.732593 18 H 4.605267 2.184948 4.016033 3.203827 3.060867 19 H 1.115244 4.242023 2.262565 4.565685 5.314807 20 H 1.114255 3.302855 2.276785 3.100233 3.817395 21 H 4.052497 1.107734 4.369708 2.215036 3.053287 22 H 2.266022 3.556744 1.114539 3.609581 3.532703 23 H 2.271072 4.465874 1.114273 4.939584 5.128895 11 12 13 14 15 11 C 0.000000 12 O 1.210747 0.000000 13 O 3.376544 4.416242 0.000000 14 H 5.089667 5.553384 6.389832 0.000000 15 H 3.198549 3.303363 5.469837 2.469360 0.000000 16 H 5.804015 6.655510 5.584521 2.617796 4.312893 17 H 4.927481 5.940383 3.491833 4.317854 4.770886 18 H 2.218381 2.939611 4.375887 3.949291 2.907131 19 H 5.178230 5.788804 4.656747 4.182724 4.194596 20 H 4.005670 4.700345 3.062900 4.957799 4.234197 21 H 3.209962 4.380988 2.937428 4.588179 4.331797 22 H 2.939910 3.081672 4.244477 4.267084 2.518471 23 H 4.427592 4.593342 5.513161 3.374072 2.493676 16 17 18 19 20 16 H 0.000000 17 H 2.483738 0.000000 18 H 4.863827 4.803402 0.000000 19 H 3.366872 2.519122 5.601379 0.000000 20 H 4.275581 2.522232 4.955870 1.801382 0.000000 21 H 4.078525 3.262502 2.385706 5.005427 4.212217 22 H 4.951232 4.212990 4.102072 3.001239 2.408103 23 H 4.214561 4.221147 4.895806 2.394800 3.002990 21 22 23 21 H 0.000000 22 H 4.634282 0.000000 23 H 5.390379 1.802159 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.416875 -0.926248 -0.768261 2 6 0 1.196241 -1.292161 -0.026301 3 6 0 2.644453 0.461439 -0.795233 4 6 0 1.621168 1.221734 -0.068668 5 6 0 -0.669004 -0.813336 -1.014989 6 6 0 1.533582 0.797395 1.380099 7 6 0 -0.504472 0.669011 -1.082284 8 6 0 1.269411 -0.807609 1.408867 9 6 0 -1.570411 1.214974 -0.175328 10 8 0 -2.434471 0.205402 0.086772 11 6 0 -1.832604 -1.018585 -0.076414 12 8 0 -2.192501 -2.045527 0.454408 13 8 0 -1.670752 2.336003 0.272295 14 1 0 3.077642 -1.658451 -1.253175 15 1 0 1.053879 -2.396261 -0.045797 16 1 0 3.493650 0.925292 -1.316960 17 1 0 1.794779 2.315479 -0.154991 18 1 0 -0.780722 -1.289504 -2.010673 19 1 0 2.494056 1.031358 1.896355 20 1 0 0.720129 1.344370 1.909888 21 1 0 -0.503766 1.077914 -2.111786 22 1 0 0.311867 -1.028744 1.934609 23 1 0 2.088851 -1.328164 1.955807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2395990 0.7199231 0.5806734 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 456.2695685319 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002249 0.001883 -0.001066 Ang= -0.36 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) = 0.686758150718E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0015 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 -0.050805259 -0.024126617 -0.025989266 2 6 0.034854075 0.009567505 0.019253871 3 6 0.005803768 -0.013992959 0.058613888 4 6 0.013509822 0.013597079 -0.016281770 5 6 -0.014306157 0.034572393 -0.056704602 6 6 0.034415745 -0.023079144 0.047300118 7 6 0.024852908 0.027047997 0.006778966 8 6 -0.033210712 -0.035449308 -0.043789982 9 6 0.042774177 0.015221718 -0.067529814 10 8 -0.057739321 -0.008844980 0.066640616 11 6 0.057292070 0.018043960 -0.026150286 12 8 -0.016052847 -0.004443605 0.020859538 13 8 -0.028535200 -0.005711999 0.006012611 14 1 -0.004767768 -0.005558685 0.003295076 15 1 -0.004300436 -0.010108351 0.003025264 16 1 -0.003930195 -0.005426475 0.003916665 17 1 -0.004025609 -0.018099652 0.008695019 18 1 0.006281534 0.021128229 0.003481464 19 1 0.002390355 0.000472765 -0.000006922 20 1 0.001114751 -0.001220234 0.003527917 21 1 -0.004100514 0.017634278 -0.010259900 22 1 -0.002990768 -0.000389058 -0.001232415 23 1 0.001475580 -0.000834855 -0.003456055 ------------------------------------------------------------------- Cartesian Forces: Max 0.067529814 RMS 0.025839248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063998200 RMS 0.013000741 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 --- -0.05514 -0.00328 0.00133 0.00273 0.00852 Eigenvalues --- 0.00912 0.00981 0.01331 0.01465 0.01769 Eigenvalues --- 0.02058 0.02193 0.02654 0.02789 0.02887 Eigenvalues --- 0.03210 0.03288 0.03478 0.03641 0.03714 Eigenvalues --- 0.03933 0.04025 0.04376 0.04481 0.04653 Eigenvalues --- 0.04986 0.05641 0.05765 0.06011 0.06472 Eigenvalues --- 0.08109 0.09001 0.09548 0.09750 0.10569 Eigenvalues --- 0.13364 0.14074 0.16353 0.16867 0.16961 Eigenvalues --- 0.19949 0.28314 0.29219 0.29936 0.30328 Eigenvalues --- 0.32057 0.32823 0.32901 0.32966 0.33715 Eigenvalues --- 0.34537 0.34801 0.35211 0.36461 0.36711 Eigenvalues --- 0.38025 0.39968 0.42465 0.50699 0.54741 Eigenvalues --- 0.70716 1.22802 1.24444 Eigenvectors required to have negative eigenvalues: R10 R4 R12 R7 D32 1 0.71005 0.56555 -0.12417 -0.09468 -0.09346 R1 D5 D58 D4 D81 1 -0.08725 0.08287 -0.08284 0.08008 0.07734 RFO step: Lambda0=3.574533426D-02 Lambda=-9.65584100D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.03949293 RMS(Int)= 0.00155269 Iteration 2 RMS(Cart)= 0.00226663 RMS(Int)= 0.00054345 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00054345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78653 -0.03079 0.00000 -0.03743 -0.03750 2.74903 R2 2.65787 -0.04081 0.00000 -0.00124 -0.00071 2.65716 R3 2.07687 -0.00586 0.00000 -0.00128 -0.00128 2.07559 R4 4.09069 -0.06311 0.00000 -0.08867 -0.08858 4.00211 R5 2.86582 -0.01771 0.00000 -0.00880 -0.00915 2.85667 R6 2.10404 -0.00096 0.00000 0.00157 0.00157 2.10561 R7 2.77285 -0.02994 0.00000 -0.05270 -0.05220 2.72065 R8 2.07740 -0.00562 0.00000 -0.00083 -0.00083 2.07657 R9 2.85759 -0.01617 0.00000 -0.01825 -0.01778 2.83981 R10 4.57113 -0.06400 0.00000 0.21415 0.21375 4.78488 R11 2.09910 -0.00293 0.00000 -0.00393 -0.00393 2.09517 R12 2.82130 -0.01914 0.00000 -0.05006 -0.05080 2.77050 R13 2.85156 0.00492 0.00000 0.00130 0.00113 2.85268 R14 2.09632 -0.00848 0.00000 -0.00554 -0.00554 2.09078 R15 3.07431 -0.04829 0.00000 -0.05217 -0.05199 3.02232 R16 2.10751 0.00038 0.00000 0.00433 0.00433 2.11183 R17 2.10564 0.00006 0.00000 0.00252 0.00252 2.10816 R18 2.83891 0.00300 0.00000 -0.01361 -0.01346 2.82546 R19 2.09331 -0.00797 0.00000 -0.00905 -0.00905 2.08426 R20 2.10617 0.00072 0.00000 0.00298 0.00298 2.10916 R21 2.10567 -0.00058 0.00000 0.00244 0.00244 2.10811 R22 2.55954 0.04669 0.00000 0.02907 0.02924 2.58878 R23 2.28894 0.02147 0.00000 0.00489 0.00489 2.29384 R24 2.59589 0.02580 0.00000 0.01287 0.01276 2.60865 R25 2.28798 0.01610 0.00000 0.00420 0.00420 2.29218 A1 1.96972 0.00495 0.00000 0.01507 0.01464 1.98436 A2 2.15841 -0.00601 0.00000 -0.00575 -0.00553 2.15288 A3 2.15505 0.00107 0.00000 -0.00934 -0.00912 2.14593 A4 2.01371 -0.01127 0.00000 -0.01419 -0.01354 2.00017 A5 1.93580 0.01059 0.00000 0.02306 0.02143 1.95723 A6 1.92102 0.00558 0.00000 0.00881 0.00906 1.93008 A7 1.98573 -0.01101 0.00000 -0.01667 -0.01574 1.96999 A8 1.67215 0.00033 0.00000 -0.00734 -0.00788 1.66427 A9 1.91727 0.00585 0.00000 0.00372 0.00377 1.92104 A10 1.97022 0.00593 0.00000 0.01308 0.01317 1.98339 A11 2.15364 0.00024 0.00000 -0.00940 -0.00947 2.14417 A12 2.15925 -0.00616 0.00000 -0.00381 -0.00389 2.15537 A13 1.94915 0.00783 0.00000 0.03908 0.03619 1.98534 A14 1.86182 -0.00931 0.00000 -0.05382 -0.05319 1.80864 A15 1.94198 0.00680 0.00000 0.03274 0.03114 1.97312 A16 1.86131 -0.00968 0.00000 -0.05346 -0.05285 1.80846 A17 1.93887 0.00749 0.00000 0.02794 0.02619 1.96505 A18 1.90686 -0.00494 0.00000 -0.00068 0.00000 1.90685 A19 1.71656 0.00583 0.00000 0.04175 0.04188 1.75845 A20 1.92866 -0.00768 0.00000 -0.03447 -0.03487 1.89379 A21 1.98425 -0.00775 0.00000 -0.03753 -0.03811 1.94614 A22 1.82148 0.00493 0.00000 0.00506 0.00561 1.82709 A23 1.97886 0.00235 0.00000 0.01564 0.01592 1.99478 A24 2.00670 0.00355 0.00000 0.01615 0.01479 2.02149 A25 1.87884 0.00509 0.00000 0.01684 0.01707 1.89591 A26 1.91213 -0.00152 0.00000 -0.01124 -0.01114 1.90099 A27 1.93913 -0.00057 0.00000 0.00065 0.00039 1.93952 A28 1.91626 -0.00467 0.00000 -0.00530 -0.00559 1.91066 A29 1.93622 -0.00083 0.00000 -0.00246 -0.00232 1.93390 A30 1.88142 0.00232 0.00000 0.00106 0.00108 1.88250 A31 1.88055 -0.00298 0.00000 -0.03644 -0.03707 1.84348 A32 1.86240 -0.00742 0.00000 -0.01574 -0.01537 1.84703 A33 1.88024 -0.00442 0.00000 -0.01970 -0.01891 1.86133 A34 1.82909 0.00739 0.00000 0.01343 0.01290 1.84198 A35 1.99157 0.00411 0.00000 0.02964 0.02876 2.02033 A36 2.01239 0.00232 0.00000 0.02250 0.02142 2.03381 A37 1.88212 0.00301 0.00000 0.01846 0.01782 1.89994 A38 1.91937 0.00150 0.00000 -0.00352 -0.00327 1.91610 A39 1.92915 -0.00234 0.00000 -0.00838 -0.00828 1.92087 A40 1.92154 0.00017 0.00000 0.00019 0.00063 1.92216 A41 1.92854 -0.00429 0.00000 -0.00941 -0.00946 1.91908 A42 1.88345 0.00193 0.00000 0.00244 0.00231 1.88576 A43 1.87401 0.00639 0.00000 0.00351 0.00375 1.87776 A44 2.23729 0.01997 0.00000 0.03043 0.03027 2.26756 A45 2.17183 -0.02639 0.00000 -0.03407 -0.03423 2.13760 A46 1.94083 -0.02950 0.00000 -0.02527 -0.02546 1.91537 A47 1.86560 0.01226 0.00000 0.00654 0.00633 1.87193 A48 2.23608 0.01790 0.00000 0.02204 0.02214 2.25822 A49 2.18149 -0.03016 0.00000 -0.02861 -0.02852 2.15297 D1 1.26071 -0.00011 0.00000 0.03611 0.03654 1.29725 D2 -1.02945 0.01595 0.00000 0.05099 0.05120 -0.97825 D3 3.12834 -0.00225 0.00000 0.02499 0.02520 -3.12965 D4 -1.87650 -0.00203 0.00000 0.03918 0.03931 -1.83719 D5 2.11653 0.01403 0.00000 0.05406 0.05397 2.17049 D6 -0.00887 -0.00417 0.00000 0.02805 0.02797 0.01909 D7 0.00904 -0.00117 0.00000 0.00745 0.00714 0.01619 D8 -3.12028 -0.00224 0.00000 0.01860 0.01827 -3.10202 D9 -3.13692 0.00073 0.00000 0.00441 0.00439 -3.13253 D10 0.01694 -0.00034 0.00000 0.01555 0.01552 0.03246 D11 -1.07846 0.00357 0.00000 -0.00260 -0.00216 -1.08063 D12 -2.97772 -0.00230 0.00000 -0.01703 -0.01600 -2.99372 D13 1.01870 0.00649 0.00000 0.02454 0.02406 1.04276 D14 1.18769 -0.00263 0.00000 0.00115 0.00093 1.18862 D15 -0.71157 -0.00850 0.00000 -0.01328 -0.01291 -0.72448 D16 -2.99833 0.00029 0.00000 0.02829 0.02715 -2.97118 D17 -3.09370 0.00074 0.00000 -0.00377 -0.00368 -3.09738 D18 1.29023 -0.00513 0.00000 -0.01821 -0.01752 1.27271 D19 -0.99653 0.00366 0.00000 0.02336 0.02254 -0.97399 D20 0.97707 -0.01611 0.00000 -0.04298 -0.04346 0.93361 D21 3.07261 -0.01321 0.00000 -0.03361 -0.03372 3.03889 D22 -1.13277 -0.01135 0.00000 -0.03804 -0.03802 -1.17079 D23 -1.32749 0.00003 0.00000 -0.02921 -0.02976 -1.35725 D24 0.76805 0.00293 0.00000 -0.01984 -0.02003 0.74802 D25 2.84586 0.00480 0.00000 -0.02427 -0.02433 2.82153 D26 3.10466 0.00188 0.00000 -0.01409 -0.01457 3.09009 D27 -1.08299 0.00478 0.00000 -0.00472 -0.00484 -1.08782 D28 0.99483 0.00664 0.00000 -0.00915 -0.00914 0.98569 D29 1.01973 -0.01578 0.00000 -0.06044 -0.06132 0.95841 D30 -1.00760 -0.00283 0.00000 0.01474 0.01475 -0.99285 D31 -3.08589 0.00505 0.00000 0.03020 0.03077 -3.05512 D32 -2.13417 -0.01465 0.00000 -0.07167 -0.07257 -2.20674 D33 2.12168 -0.00170 0.00000 0.00351 0.00350 2.12518 D34 0.04339 0.00618 0.00000 0.01897 0.01952 0.06291 D35 -0.96918 0.01516 0.00000 0.05737 0.05848 -0.91070 D36 1.11387 0.01167 0.00000 0.05452 0.05535 1.16922 D37 -3.09240 0.01322 0.00000 0.04906 0.04986 -3.04254 D38 1.05847 0.00243 0.00000 -0.01804 -0.01780 1.04067 D39 3.14151 -0.00106 0.00000 -0.02089 -0.02093 3.12059 D40 -1.06475 0.00049 0.00000 -0.02635 -0.02641 -1.09117 D41 3.13471 -0.00524 0.00000 -0.03576 -0.03590 3.09881 D42 -1.06543 -0.00873 0.00000 -0.03861 -0.03903 -1.10446 D43 1.01149 -0.00718 0.00000 -0.04407 -0.04451 0.96698 D44 0.98718 -0.00101 0.00000 0.00025 0.00097 0.98815 D45 2.94354 0.00262 0.00000 -0.00828 -0.00732 2.93622 D46 -1.16910 -0.00156 0.00000 -0.00207 -0.00140 -1.17050 D47 -1.09803 -0.00038 0.00000 0.00982 0.00884 -1.08919 D48 0.85833 0.00325 0.00000 0.00128 0.00055 0.85888 D49 3.02888 -0.00093 0.00000 0.00750 0.00647 3.03535 D50 3.08817 -0.00102 0.00000 0.00774 0.00765 3.09582 D51 -1.23865 0.00261 0.00000 -0.00079 -0.00064 -1.23930 D52 0.93189 -0.00157 0.00000 0.00542 0.00528 0.93717 D53 0.00069 0.00038 0.00000 -0.00212 -0.00202 -0.00133 D54 -1.97811 0.00663 0.00000 0.02503 0.02514 -1.95297 D55 2.08763 -0.00471 0.00000 -0.03388 -0.03432 2.05332 D56 1.98632 -0.00447 0.00000 -0.02317 -0.02301 1.96332 D57 0.00753 0.00178 0.00000 0.00399 0.00415 0.01169 D58 -2.20991 -0.00956 0.00000 -0.05492 -0.05530 -2.26522 D59 -2.10050 0.00502 0.00000 0.01060 0.01043 -2.09008 D60 2.20389 0.01127 0.00000 0.03775 0.03759 2.24148 D61 -0.01356 -0.00007 0.00000 -0.02115 -0.02187 -0.03543 D62 2.05675 0.00709 0.00000 0.03310 0.03284 2.08959 D63 -1.07904 0.00738 0.00000 0.03948 0.03948 -1.03956 D64 0.22724 0.00107 0.00000 -0.00374 -0.00380 0.22343 D65 -2.90855 0.00136 0.00000 0.00263 0.00284 -2.90571 D66 -1.95148 -0.00786 0.00000 -0.03771 -0.03847 -1.98995 D67 1.19591 -0.00757 0.00000 -0.03134 -0.03182 1.16409 D68 -0.00765 0.00140 0.00000 -0.01306 -0.01271 -0.02036 D69 -2.10182 -0.00234 0.00000 -0.02011 -0.02007 -2.12189 D70 2.10257 -0.00214 0.00000 -0.01735 -0.01742 2.08515 D71 -2.08807 0.00287 0.00000 -0.00646 -0.00613 -2.09420 D72 2.10095 -0.00088 0.00000 -0.01351 -0.01350 2.08745 D73 0.02215 -0.00068 0.00000 -0.01075 -0.01084 0.01131 D74 2.11738 0.00349 0.00000 -0.00286 -0.00249 2.11489 D75 0.02321 -0.00025 0.00000 -0.00991 -0.00986 0.01336 D76 -2.05559 -0.00005 0.00000 -0.00715 -0.00720 -2.06279 D77 -2.23570 0.00144 0.00000 0.04043 0.04091 -2.19479 D78 0.89436 -0.00158 0.00000 0.02729 0.02764 0.92200 D79 -0.24411 -0.00176 0.00000 -0.00130 -0.00155 -0.24566 D80 2.88595 -0.00478 0.00000 -0.01444 -0.01482 2.87113 D81 1.96048 0.01090 0.00000 0.06279 0.06294 2.02342 D82 -1.19265 0.00788 0.00000 0.04964 0.04967 -1.14298 D83 0.41460 -0.00739 0.00000 -0.01021 -0.00976 0.40484 D84 -2.71600 -0.00488 0.00000 0.00179 0.00180 -2.71420 D85 -0.40832 0.00768 0.00000 0.01253 0.01228 -0.39604 D86 2.72770 0.00761 0.00000 0.00662 0.00633 2.73403 Item Value Threshold Converged? Maximum Force 0.063998 0.000450 NO RMS Force 0.013001 0.000300 NO Maximum Displacement 0.202927 0.001800 NO RMS Displacement 0.040005 0.001200 NO Predicted change in Energy=-1.952647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879543 0.850165 -0.727875 2 6 0 1.119335 0.644047 0.495162 3 6 0 1.099317 0.785500 -1.895867 4 6 0 -0.298387 0.549280 -1.644114 5 6 0 0.540663 -1.362762 0.845929 6 6 0 -0.920414 1.542882 -0.703831 7 6 0 -0.309805 -1.610354 -0.322324 8 6 0 -0.029932 1.617774 0.622569 9 6 0 -1.697709 -1.751990 0.215439 10 8 0 -1.601301 -1.915140 1.572192 11 6 0 -0.406264 -1.389938 2.021263 12 8 0 -0.225644 -1.024856 3.163798 13 8 0 -2.764571 -1.714581 -0.362339 14 1 0 2.962582 1.032397 -0.742197 15 1 0 1.783734 0.718029 1.386587 16 1 0 1.525824 0.883509 -2.903839 17 1 0 -0.889688 0.413133 -2.572057 18 1 0 1.419177 -2.031298 0.919273 19 1 0 -0.939428 2.545587 -1.196887 20 1 0 -1.972016 1.261669 -0.459723 21 1 0 0.036103 -2.402162 -1.007798 22 1 0 -0.647722 1.358321 1.515170 23 1 0 0.359932 2.653735 0.761408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454724 0.000000 3 C 1.406109 2.395293 0.000000 4 C 2.381892 2.568155 1.439707 0.000000 5 C 3.027624 2.117824 3.527686 3.249650 0.000000 6 C 2.884475 2.531020 2.464526 1.502763 3.602675 7 C 3.318414 2.791602 3.194022 2.532050 1.466088 8 C 2.461507 1.511685 2.882777 2.520238 3.042871 9 C 4.523028 3.708769 4.326641 3.272901 2.357822 10 O 5.005347 3.887324 5.158898 4.256240 2.328216 11 C 4.219092 2.965389 4.726861 4.148155 1.509576 12 O 4.805480 3.422839 5.534720 5.059567 2.464533 13 O 5.317832 4.624193 4.850953 3.584700 3.536702 14 H 1.098356 2.253760 2.205373 3.417715 3.758274 15 H 2.120752 1.114243 3.353727 3.680877 2.483390 16 H 2.204779 3.431586 1.098873 2.241955 4.480741 17 H 3.355689 3.673871 2.133549 1.108716 4.108812 18 H 3.350800 2.725297 3.995207 4.022482 1.106394 19 H 3.322805 3.273743 2.782617 2.143873 4.651770 20 H 3.882751 3.293891 3.423789 2.170557 3.860819 21 H 3.748902 3.565343 3.475670 3.037728 2.184317 22 H 3.417096 2.161735 3.874976 3.279887 3.043753 23 H 2.789274 2.164816 3.331382 3.263228 4.021449 6 7 8 9 10 6 C 0.000000 7 C 3.234391 0.000000 8 C 1.599344 3.375197 0.000000 9 C 3.507908 1.495168 3.781870 0.000000 10 O 4.195450 2.313017 3.981516 1.369924 0.000000 11 C 4.036325 2.355904 3.338309 2.249425 1.380440 12 O 4.694096 3.535949 3.671463 3.374688 2.284349 13 O 3.758802 2.457304 4.421864 1.213846 2.266237 14 H 3.916596 4.227167 3.340718 5.512548 5.905371 15 H 3.516055 3.567162 2.163943 4.426401 4.292609 16 H 3.355427 4.031514 3.923656 5.202587 6.135650 17 H 2.183471 3.080919 3.520792 3.620882 4.806459 18 H 4.569783 2.169824 3.937471 3.207549 3.092424 19 H 1.117535 4.293382 2.235719 4.586809 5.291877 20 H 1.115588 3.321196 2.251634 3.100521 3.789225 21 H 4.070712 1.102945 4.338472 2.219265 3.094290 22 H 2.243298 3.507649 1.116117 3.530695 3.410002 23 H 2.240581 4.450334 1.115565 4.893095 5.037700 11 12 13 14 15 11 C 0.000000 12 O 1.212970 0.000000 13 O 3.368763 4.399490 0.000000 14 H 4.985333 5.445537 6.363212 0.000000 15 H 3.105226 3.199020 5.446413 2.453616 0.000000 16 H 5.758312 6.597403 5.622880 2.599834 4.301355 17 H 4.958160 5.950530 3.595164 4.309508 4.786544 18 H 2.226648 2.959098 4.387093 3.811667 2.812487 19 H 5.111665 5.680944 4.709209 4.209772 4.174916 20 H 3.954478 4.626869 3.081508 4.947992 4.220197 21 H 3.224205 4.400875 2.955192 4.520068 4.303822 22 H 2.804882 2.928422 4.177178 4.270390 2.517635 23 H 4.304136 4.432427 5.487031 3.415166 2.482946 16 17 18 19 20 16 H 0.000000 17 H 2.483150 0.000000 18 H 4.808706 4.847214 0.000000 19 H 3.428361 2.537898 5.566779 0.000000 20 H 4.283877 2.520596 4.923968 1.805019 0.000000 21 H 4.075521 3.351102 2.400841 5.046548 4.213857 22 H 4.947463 4.202065 4.014559 2.974886 2.379769 23 H 4.234034 4.206405 4.805877 2.352648 2.977749 21 22 23 21 H 0.000000 22 H 4.579762 0.000000 23 H 5.366289 1.805996 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.376062 -0.911809 -0.777394 2 6 0 1.171012 -1.276189 -0.048489 3 6 0 2.648971 0.467501 -0.764459 4 6 0 1.691901 1.238355 -0.014423 5 6 0 -0.637994 -0.784630 -1.033906 6 6 0 1.513775 0.769365 1.402127 7 6 0 -0.519375 0.674587 -1.111556 8 6 0 1.206896 -0.800177 1.385846 9 6 0 -1.575646 1.211382 -0.199597 10 8 0 -2.429639 0.181803 0.095964 11 6 0 -1.783565 -1.025256 -0.080710 12 8 0 -2.122200 -2.050221 0.472525 13 8 0 -1.712786 2.325169 0.263104 14 1 0 3.011803 -1.641781 -1.296393 15 1 0 1.011314 -2.378430 -0.081640 16 1 0 3.500847 0.911642 -1.297909 17 1 0 1.865720 2.331241 -0.082536 18 1 0 -0.714526 -1.287985 -2.016191 19 1 0 2.458791 0.958343 1.967914 20 1 0 0.693028 1.328319 1.910539 21 1 0 -0.484645 1.099165 -2.128913 22 1 0 0.225509 -1.004826 1.876474 23 1 0 1.996931 -1.348464 1.951277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2424141 0.7275615 0.5880055 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 457.3805391634 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003323 0.002721 -0.001849 Ang= -0.54 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) = 0.489245041817E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0010 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 -0.039628439 -0.017667234 -0.018669977 2 6 0.035345944 0.012146186 0.020908918 3 6 0.002350834 -0.013343059 0.044658903 4 6 0.010959432 0.020195313 -0.020842414 5 6 -0.013982914 0.023363472 -0.045524843 6 6 0.026511095 -0.022509843 0.040561662 7 6 0.019220425 0.014839887 0.010362069 8 6 -0.029265940 -0.029454767 -0.036339157 9 6 0.031518982 0.010775993 -0.054433575 10 8 -0.044163289 -0.000408425 0.050552463 11 6 0.045029456 0.014195186 -0.019609342 12 8 -0.012686689 -0.004087817 0.015518337 13 8 -0.020809586 -0.005468456 0.006279728 14 1 -0.003098611 -0.006270154 0.002296037 15 1 -0.004236662 -0.009001102 0.003089826 16 1 -0.002726324 -0.006333475 0.002539770 17 1 -0.004473703 -0.016409299 0.007642511 18 1 0.007254977 0.019978127 0.003495034 19 1 0.001136240 0.000372750 -0.000630916 20 1 0.000429788 -0.001017055 0.002517312 21 1 -0.003942892 0.016590779 -0.011932550 22 1 -0.002347347 -0.000097001 -0.000546441 23 1 0.001605225 -0.000390006 -0.001893355 ------------------------------------------------------------------- Cartesian Forces: Max 0.054433575 RMS 0.020925024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050240599 RMS 0.010228901 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 --- -0.06788 -0.00054 0.00133 0.00274 0.00855 Eigenvalues --- 0.00942 0.00981 0.01344 0.01465 0.01788 Eigenvalues --- 0.02054 0.02193 0.02685 0.02787 0.02886 Eigenvalues --- 0.03211 0.03292 0.03484 0.03642 0.03756 Eigenvalues --- 0.03943 0.04027 0.04370 0.04502 0.04650 Eigenvalues --- 0.04989 0.05634 0.05831 0.06008 0.06470 Eigenvalues --- 0.08087 0.08921 0.09539 0.09743 0.10557 Eigenvalues --- 0.13344 0.14060 0.16409 0.16835 0.16963 Eigenvalues --- 0.19932 0.28341 0.29215 0.29913 0.30308 Eigenvalues --- 0.32056 0.32822 0.32901 0.32965 0.33722 Eigenvalues --- 0.34534 0.34800 0.35212 0.36455 0.36708 Eigenvalues --- 0.38022 0.39960 0.42453 0.50688 0.54790 Eigenvalues --- 0.70634 1.22801 1.24436 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 R7 1 -0.73494 -0.51037 0.11930 0.10529 0.09617 D58 R1 D5 D81 D4 1 0.08950 0.08806 -0.08766 -0.08595 -0.08551 RFO step: Lambda0=1.682485139D-02 Lambda=-7.71697281D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.04191595 RMS(Int)= 0.00151791 Iteration 2 RMS(Cart)= 0.00158082 RMS(Int)= 0.00090086 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00090086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74903 -0.02317 0.00000 -0.05871 -0.05768 2.69134 R2 2.65716 -0.02646 0.00000 0.00390 0.00473 2.66189 R3 2.07559 -0.00413 0.00000 -0.00068 -0.00068 2.07492 R4 4.00211 -0.05024 0.00000 0.18259 0.18262 4.18473 R5 2.85667 -0.01228 0.00000 -0.01991 -0.01908 2.83759 R6 2.10561 -0.00065 0.00000 -0.00804 -0.00804 2.09758 R7 2.72065 -0.02187 0.00000 -0.04438 -0.04473 2.67592 R8 2.07657 -0.00395 0.00000 -0.00054 -0.00054 2.07603 R9 2.83981 -0.01087 0.00000 -0.00854 -0.00914 2.83067 R10 4.78488 -0.04905 0.00000 -0.05298 -0.05355 4.73133 R11 2.09517 -0.00200 0.00000 -0.00247 -0.00247 2.09270 R12 2.77050 -0.01355 0.00000 -0.05965 -0.06075 2.70976 R13 2.85268 0.00342 0.00000 -0.01296 -0.01277 2.83991 R14 2.09078 -0.00608 0.00000 -0.00960 -0.00960 2.08118 R15 3.02232 -0.03588 0.00000 -0.06347 -0.06313 2.95919 R16 2.11183 0.00059 0.00000 0.00406 0.00406 2.11590 R17 2.10816 0.00040 0.00000 0.00425 0.00425 2.11240 R18 2.82546 0.00188 0.00000 -0.00331 -0.00347 2.82199 R19 2.08426 -0.00573 0.00000 -0.00678 -0.00678 2.07749 R20 2.10916 0.00088 0.00000 0.00419 0.00419 2.11335 R21 2.10811 -0.00004 0.00000 0.00490 0.00490 2.11301 R22 2.58878 0.03522 0.00000 0.02366 0.02349 2.61227 R23 2.29384 0.01513 0.00000 0.00463 0.00463 2.29847 R24 2.60865 0.01944 0.00000 0.01872 0.01880 2.62745 R25 2.29218 0.01150 0.00000 0.00450 0.00450 2.29668 A1 1.98436 0.00397 0.00000 0.01040 0.01108 1.99544 A2 2.15288 -0.00468 0.00000 -0.00078 -0.00138 2.15149 A3 2.14593 0.00072 0.00000 -0.00983 -0.01038 2.13554 A4 2.00017 -0.01001 0.00000 -0.06119 -0.06055 1.93961 A5 1.95723 0.00890 0.00000 0.04719 0.04249 1.99972 A6 1.93008 0.00523 0.00000 0.05159 0.04835 1.97842 A7 1.96999 -0.00989 0.00000 -0.05818 -0.05786 1.91213 A8 1.66427 0.00025 0.00000 -0.02253 -0.02073 1.64354 A9 1.92104 0.00517 0.00000 0.04098 0.03754 1.95858 A10 1.98339 0.00476 0.00000 0.01663 0.01606 1.99945 A11 2.14417 0.00007 0.00000 -0.01133 -0.01114 2.13303 A12 2.15537 -0.00483 0.00000 -0.00573 -0.00552 2.14984 A13 1.98534 0.00644 0.00000 0.02767 0.02501 2.01035 A14 1.80864 -0.00869 0.00000 -0.02227 -0.02140 1.78724 A15 1.97312 0.00577 0.00000 0.02510 0.02478 1.99790 A16 1.80846 -0.00905 0.00000 -0.02754 -0.02637 1.78209 A17 1.96505 0.00592 0.00000 0.01304 0.01214 1.97719 A18 1.90685 -0.00384 0.00000 -0.02809 -0.02860 1.87825 A19 1.75845 0.00600 0.00000 -0.01026 -0.01049 1.74795 A20 1.89379 -0.00717 0.00000 -0.03508 -0.03484 1.85896 A21 1.94614 -0.00788 0.00000 -0.04184 -0.04109 1.90505 A22 1.82709 0.00359 0.00000 0.01301 0.01247 1.83956 A23 1.99478 0.00286 0.00000 0.03958 0.03857 2.03335 A24 2.02149 0.00310 0.00000 0.02955 0.02713 2.04862 A25 1.89591 0.00475 0.00000 0.02333 0.02262 1.91853 A26 1.90099 -0.00166 0.00000 -0.00946 -0.00952 1.89147 A27 1.93952 -0.00074 0.00000 -0.00876 -0.00839 1.93114 A28 1.91066 -0.00359 0.00000 -0.00579 -0.00593 1.90473 A29 1.93390 -0.00059 0.00000 -0.00009 0.00053 1.93443 A30 1.88250 0.00166 0.00000 0.00020 0.00001 1.88251 A31 1.84348 -0.00255 0.00000 0.03253 0.03212 1.87560 A32 1.84703 -0.00619 0.00000 -0.04551 -0.04553 1.80150 A33 1.86133 -0.00455 0.00000 -0.05156 -0.05168 1.80965 A34 1.84198 0.00548 0.00000 0.00934 0.00981 1.85179 A35 2.02033 0.00416 0.00000 0.03241 0.03245 2.05278 A36 2.03381 0.00205 0.00000 0.01744 0.01472 2.04853 A37 1.89994 0.00292 0.00000 0.01491 0.01571 1.91566 A38 1.91610 0.00103 0.00000 0.00143 0.00082 1.91692 A39 1.92087 -0.00232 0.00000 -0.01312 -0.01307 1.90780 A40 1.92216 0.00025 0.00000 0.00167 0.00184 1.92400 A41 1.91908 -0.00328 0.00000 -0.00268 -0.00333 1.91575 A42 1.88576 0.00136 0.00000 -0.00248 -0.00236 1.88340 A43 1.87776 0.00459 0.00000 0.00578 0.00559 1.88335 A44 2.26756 0.01613 0.00000 0.02720 0.02727 2.29483 A45 2.13760 -0.02078 0.00000 -0.03324 -0.03320 2.10440 A46 1.91537 -0.02138 0.00000 -0.02489 -0.02545 1.88992 A47 1.87193 0.00917 0.00000 0.00873 0.00900 1.88093 A48 2.25822 0.01437 0.00000 0.03077 0.03062 2.28884 A49 2.15297 -0.02355 0.00000 -0.03963 -0.03979 2.11318 D1 1.29725 -0.00009 0.00000 -0.02813 -0.02786 1.26940 D2 -0.97825 0.01493 0.00000 0.06723 0.06866 -0.90959 D3 -3.12965 -0.00197 0.00000 -0.05747 -0.05883 3.09471 D4 -1.83719 -0.00117 0.00000 0.00412 0.00456 -1.83263 D5 2.17049 0.01384 0.00000 0.09949 0.10108 2.27157 D6 0.01909 -0.00306 0.00000 -0.02521 -0.02641 -0.00732 D7 0.01619 -0.00079 0.00000 -0.00368 -0.00305 0.01314 D8 -3.10202 -0.00128 0.00000 0.01657 0.01675 -3.08527 D9 -3.13253 0.00027 0.00000 -0.03575 -0.03509 3.11557 D10 0.03246 -0.00022 0.00000 -0.01550 -0.01529 0.01716 D11 -1.08063 0.00294 0.00000 0.01329 0.01215 -1.06848 D12 -2.99372 -0.00126 0.00000 0.01454 0.01345 -2.98027 D13 1.04276 0.00610 0.00000 0.03421 0.03245 1.07521 D14 1.18862 -0.00299 0.00000 -0.03120 -0.02964 1.15898 D15 -0.72448 -0.00718 0.00000 -0.02994 -0.02834 -0.75282 D16 -2.97118 0.00018 0.00000 -0.01027 -0.00934 -2.98052 D17 -3.09738 0.00004 0.00000 -0.01365 -0.01349 -3.11087 D18 1.27271 -0.00416 0.00000 -0.01239 -0.01219 1.26052 D19 -0.97399 0.00320 0.00000 0.00727 0.00681 -0.96718 D20 0.93361 -0.01470 0.00000 -0.06641 -0.06814 0.86548 D21 3.03889 -0.01196 0.00000 -0.05425 -0.05545 2.98344 D22 -1.17079 -0.01108 0.00000 -0.06443 -0.06574 -1.23653 D23 -1.35725 0.00032 0.00000 0.03000 0.02933 -1.32792 D24 0.74802 0.00306 0.00000 0.04216 0.04202 0.79004 D25 2.82153 0.00394 0.00000 0.03198 0.03173 2.85326 D26 3.09009 0.00213 0.00000 0.06356 0.06392 -3.12917 D27 -1.08782 0.00488 0.00000 0.07572 0.07661 -1.01122 D28 0.98569 0.00576 0.00000 0.06554 0.06631 1.05200 D29 0.95841 -0.01525 0.00000 -0.06829 -0.06861 0.88980 D30 -0.99285 -0.00245 0.00000 -0.03526 -0.03580 -1.02865 D31 -3.05512 0.00457 0.00000 -0.00060 -0.00051 -3.05563 D32 -2.20674 -0.01468 0.00000 -0.08877 -0.08871 -2.29545 D33 2.12518 -0.00188 0.00000 -0.05574 -0.05589 2.06928 D34 0.06291 0.00514 0.00000 -0.02108 -0.02060 0.04230 D35 -0.91070 0.01431 0.00000 0.05514 0.05593 -0.85477 D36 1.16922 0.01179 0.00000 0.05625 0.05631 1.22553 D37 -3.04254 0.01235 0.00000 0.04527 0.04552 -2.99702 D38 1.04067 0.00173 0.00000 0.02530 0.02609 1.06675 D39 3.12059 -0.00079 0.00000 0.02641 0.02647 -3.13613 D40 -1.09117 -0.00023 0.00000 0.01544 0.01567 -1.07549 D41 3.09881 -0.00534 0.00000 -0.01820 -0.01757 3.08124 D42 -1.10446 -0.00786 0.00000 -0.01709 -0.01719 -1.12165 D43 0.96698 -0.00730 0.00000 -0.02807 -0.02799 0.93899 D44 0.98815 -0.00040 0.00000 0.00356 0.00270 0.99084 D45 2.93622 0.00211 0.00000 0.00873 0.00714 2.94336 D46 -1.17050 -0.00144 0.00000 -0.02461 -0.02419 -1.19469 D47 -1.08919 -0.00023 0.00000 -0.00660 -0.00604 -1.09523 D48 0.85888 0.00228 0.00000 -0.00143 -0.00159 0.85729 D49 3.03535 -0.00128 0.00000 -0.03477 -0.03293 3.00242 D50 3.09582 -0.00033 0.00000 0.00682 0.00662 3.10243 D51 -1.23930 0.00218 0.00000 0.01199 0.01107 -1.22823 D52 0.93717 -0.00138 0.00000 -0.02135 -0.02027 0.91690 D53 -0.00133 0.00033 0.00000 0.00559 0.00554 0.00420 D54 -1.95297 0.00604 0.00000 0.03918 0.03913 -1.91383 D55 2.05332 -0.00475 0.00000 -0.01777 -0.01771 2.03561 D56 1.96332 -0.00410 0.00000 -0.03194 -0.03206 1.93126 D57 0.01169 0.00160 0.00000 0.00165 0.00154 0.01322 D58 -2.26522 -0.00918 0.00000 -0.05531 -0.05531 -2.32052 D59 -2.09008 0.00463 0.00000 0.04324 0.04358 -2.04649 D60 2.24148 0.01033 0.00000 0.07683 0.07718 2.31865 D61 -0.03543 -0.00045 0.00000 0.01987 0.02033 -0.01509 D62 2.08959 0.00552 0.00000 -0.03234 -0.03276 2.05683 D63 -1.03956 0.00638 0.00000 -0.02088 -0.02107 -1.06062 D64 0.22343 -0.00005 0.00000 -0.01327 -0.01318 0.21025 D65 -2.90571 0.00081 0.00000 -0.00181 -0.00149 -2.90720 D66 -1.98995 -0.00881 0.00000 -0.09582 -0.09656 -2.08651 D67 1.16409 -0.00794 0.00000 -0.08436 -0.08486 1.07922 D68 -0.02036 0.00117 0.00000 0.01471 0.01409 -0.00626 D69 -2.12189 -0.00208 0.00000 0.00260 0.00193 -2.11996 D70 2.08515 -0.00187 0.00000 0.00628 0.00577 2.09092 D71 -2.09420 0.00246 0.00000 0.01575 0.01577 -2.07843 D72 2.08745 -0.00079 0.00000 0.00365 0.00361 2.09106 D73 0.01131 -0.00058 0.00000 0.00733 0.00745 0.01876 D74 2.11489 0.00302 0.00000 0.01921 0.01915 2.13404 D75 0.01336 -0.00022 0.00000 0.00711 0.00699 0.02034 D76 -2.06279 -0.00001 0.00000 0.01078 0.01082 -2.05197 D77 -2.19479 0.00222 0.00000 -0.01025 -0.00952 -2.20431 D78 0.92200 -0.00087 0.00000 -0.02328 -0.02299 0.89901 D79 -0.24566 -0.00091 0.00000 0.01126 0.01133 -0.23434 D80 2.87113 -0.00400 0.00000 -0.00177 -0.00214 2.86898 D81 2.02342 0.01122 0.00000 0.07738 0.07830 2.10171 D82 -1.14298 0.00812 0.00000 0.06435 0.06482 -1.07815 D83 0.40484 -0.00603 0.00000 -0.03035 -0.02982 0.37503 D84 -2.71420 -0.00382 0.00000 -0.01951 -0.01907 -2.73327 D85 -0.39604 0.00637 0.00000 0.03061 0.02990 -0.36614 D86 2.73403 0.00589 0.00000 0.02060 0.02019 2.75422 Item Value Threshold Converged? Maximum Force 0.050241 0.000450 NO RMS Force 0.010229 0.000300 NO Maximum Displacement 0.205531 0.001800 NO RMS Displacement 0.042014 0.001200 NO Predicted change in Energy=-2.328441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879980 0.856831 -0.716547 2 6 0 1.154866 0.715128 0.501021 3 6 0 1.089956 0.752184 -1.878055 4 6 0 -0.289015 0.541277 -1.634909 5 6 0 0.544902 -1.388605 0.826752 6 6 0 -0.920281 1.499293 -0.671842 7 6 0 -0.283891 -1.592715 -0.325475 8 6 0 -0.044445 1.610621 0.621476 9 6 0 -1.684914 -1.684592 0.183182 10 8 0 -1.629354 -1.846150 1.554939 11 6 0 -0.395486 -1.384010 1.998978 12 8 0 -0.232633 -1.040604 3.153375 13 8 0 -2.756077 -1.605819 -0.387591 14 1 0 2.968257 0.996980 -0.756716 15 1 0 1.799344 0.752996 1.403956 16 1 0 1.523734 0.789537 -2.886684 17 1 0 -0.895167 0.373716 -2.546423 18 1 0 1.445280 -2.018297 0.902259 19 1 0 -0.980420 2.504208 -1.161968 20 1 0 -1.960936 1.177473 -0.420799 21 1 0 0.038372 -2.346538 -1.057929 22 1 0 -0.643974 1.322922 1.520625 23 1 0 0.295232 2.667109 0.758311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424198 0.000000 3 C 1.408612 2.380249 0.000000 4 C 2.376448 2.584030 1.416038 0.000000 5 C 3.034171 2.214464 3.492283 3.237227 0.000000 6 C 2.873363 2.509333 2.460523 1.497928 3.568263 7 C 3.291740 2.842404 3.129937 2.503710 1.433941 8 C 2.462096 1.501587 2.876010 2.508901 3.063466 9 C 4.469543 3.731491 4.229240 3.195071 2.339630 10 O 4.978070 3.927184 5.092291 4.203742 2.338160 11 C 4.192038 3.008961 4.669180 4.113781 1.502818 12 O 4.799968 3.470264 5.502601 5.043133 2.477668 13 O 5.259836 4.633778 4.751171 3.500316 3.523957 14 H 1.097999 2.224798 2.201213 3.404220 3.751138 15 H 2.124575 1.109990 3.357801 3.693341 2.548185 16 H 2.200213 3.408540 1.098587 2.216898 4.414978 17 H 3.359061 3.688646 2.128537 1.107409 4.069138 18 H 3.328041 2.777939 3.941061 3.999552 1.101315 19 H 3.330787 3.244346 2.805143 2.134201 4.629861 20 H 3.865607 3.282032 3.407698 2.161973 3.797416 21 H 3.710746 3.612573 3.373502 2.963033 2.173990 22 H 3.404779 2.155187 3.857885 3.270223 3.040931 23 H 2.822010 2.148348 3.353945 3.253922 4.063969 6 7 8 9 10 6 C 0.000000 7 C 3.175763 0.000000 8 C 1.565935 3.348942 0.000000 9 C 3.384206 1.493332 3.706975 0.000000 10 O 4.080849 2.326039 3.915681 1.382354 0.000000 11 C 3.965113 2.336470 3.314899 2.247240 1.390387 12 O 4.642867 3.522762 3.670820 3.368365 2.270404 13 O 3.618378 2.473000 4.326274 1.216296 2.258470 14 H 3.921766 4.179588 3.369323 5.452177 5.879215 15 H 3.501750 3.582340 2.178842 4.424045 4.305152 16 H 3.373795 3.937312 3.929447 5.083386 6.051184 17 H 2.186689 3.028716 3.505602 3.508714 4.721017 18 H 4.521848 2.162980 3.932831 3.229016 3.147857 19 H 1.119686 4.239063 2.203456 4.455534 5.169944 20 H 1.117834 3.239677 2.224161 2.938094 3.627090 21 H 3.982273 1.099360 4.299578 2.224465 3.139869 22 H 2.216836 3.469680 1.118336 3.452166 3.318911 23 H 2.210566 4.433518 1.118156 4.815502 4.970731 11 12 13 14 15 11 C 0.000000 12 O 1.215353 0.000000 13 O 3.364119 4.384710 0.000000 14 H 4.957593 5.448509 6.299112 0.000000 15 H 3.120596 3.225895 5.433738 2.468682 0.000000 16 H 5.681320 6.551073 5.504541 2.581946 4.299639 17 H 4.898974 5.909903 3.470172 4.303203 4.796847 18 H 2.234621 2.973012 4.414210 3.763449 2.838508 19 H 5.044994 5.634453 4.543670 4.245941 4.168668 20 H 3.855794 4.547705 2.894834 4.943922 4.201145 21 H 3.234095 4.417464 2.967652 4.455791 4.332322 22 H 2.760081 2.901952 4.084090 4.282607 2.511618 23 H 4.292775 4.445460 5.374151 3.497098 2.518539 16 17 18 19 20 16 H 0.000000 17 H 2.477856 0.000000 18 H 4.716585 4.805500 0.000000 19 H 3.490778 2.542240 5.531555 0.000000 20 H 4.286492 2.510013 4.854455 1.808582 0.000000 21 H 3.922450 3.238348 2.435050 4.957672 4.101442 22 H 4.940428 4.183894 3.988872 2.950413 2.350462 23 H 4.280243 4.194993 4.826630 2.311124 2.949511 21 22 23 21 H 0.000000 22 H 4.536460 0.000000 23 H 5.338667 1.808334 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370248 -0.935395 -0.729584 2 6 0 1.217091 -1.317058 0.013991 3 6 0 2.609854 0.452414 -0.757220 4 6 0 1.674112 1.225884 -0.028320 5 6 0 -0.641454 -0.784439 -1.065814 6 6 0 1.435223 0.776270 1.380427 7 6 0 -0.490833 0.639591 -1.140901 8 6 0 1.163202 -0.765581 1.409602 9 6 0 -1.515278 1.213592 -0.218365 10 8 0 -2.401516 0.205676 0.112680 11 6 0 -1.774353 -1.015828 -0.105886 12 8 0 -2.151191 -2.024293 0.458094 13 8 0 -1.636502 2.325565 0.259335 14 1 0 3.002275 -1.651755 -1.270854 15 1 0 1.016753 -2.408459 -0.014075 16 1 0 3.433491 0.893108 -1.335409 17 1 0 1.812776 2.320672 -0.120867 18 1 0 -0.670709 -1.326729 -2.023916 19 1 0 2.352908 0.998479 1.982237 20 1 0 0.582827 1.339043 1.834586 21 1 0 -0.400587 1.090533 -2.139450 22 1 0 0.161361 -0.973171 1.861152 23 1 0 1.935695 -1.273988 2.038133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2444693 0.7429187 0.5996068 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 459.0385937230 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.005777 0.004837 0.003225 Ang= 0.94 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) = 0.242898564920E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.0005 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 -0.026584657 -0.013824046 -0.003706380 2 6 0.036841948 0.024959179 0.013806132 3 6 -0.005498704 -0.011057644 0.026573196 4 6 0.009778899 0.025065283 -0.026535393 5 6 -0.016784658 0.002859436 -0.034571490 6 6 0.015801576 -0.019262326 0.029550548 7 6 0.015050162 0.000381549 0.014567030 8 6 -0.022231383 -0.026396401 -0.022660488 9 6 0.017470888 0.009637599 -0.039941775 10 8 -0.029873205 0.005070156 0.032915642 11 6 0.032776204 0.012789205 -0.008756809 12 8 -0.008998969 -0.004379639 0.009533650 13 8 -0.012829609 -0.005039300 0.005257145 14 1 -0.001664079 -0.007015718 0.001547140 15 1 -0.004436810 -0.008823903 0.003007250 16 1 -0.001238878 -0.007203123 0.001973096 17 1 -0.004024153 -0.014060920 0.006974997 18 1 0.009116175 0.019926495 0.003687528 19 1 -0.000068122 0.000129565 -0.001388359 20 1 -0.000085900 -0.000557432 0.001765744 21 1 -0.002536680 0.016733895 -0.013274839 22 1 -0.001671762 0.000219666 0.000148174 23 1 0.001691716 -0.000151577 -0.000471740 ------------------------------------------------------------------- Cartesian Forces: Max 0.039941775 RMS 0.015997473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032652978 RMS 0.007370368 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 --- -0.08524 -0.00792 0.00137 0.00275 0.00857 Eigenvalues --- 0.00977 0.01004 0.01393 0.01469 0.01816 Eigenvalues --- 0.02061 0.02194 0.02649 0.02774 0.02866 Eigenvalues --- 0.03209 0.03296 0.03485 0.03641 0.03800 Eigenvalues --- 0.03964 0.04022 0.04357 0.04584 0.04642 Eigenvalues --- 0.04981 0.05583 0.05982 0.06039 0.06465 Eigenvalues --- 0.08016 0.08756 0.09547 0.09719 0.10521 Eigenvalues --- 0.13311 0.14040 0.16467 0.16806 0.17057 Eigenvalues --- 0.19867 0.28325 0.29209 0.29869 0.30231 Eigenvalues --- 0.32055 0.32815 0.32900 0.32965 0.33717 Eigenvalues --- 0.34531 0.34798 0.35212 0.36411 0.36705 Eigenvalues --- 0.38020 0.39948 0.42393 0.50666 0.54772 Eigenvalues --- 0.70510 1.22800 1.24436 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 D5 1 0.62355 0.59227 -0.12925 -0.11518 0.11107 R1 R7 D58 D81 D66 1 -0.10683 -0.10468 -0.10194 0.09883 -0.09780 RFO step: Lambda0=1.538257153D-03 Lambda=-5.72524162D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.04920480 RMS(Int)= 0.00208781 Iteration 2 RMS(Cart)= 0.00323535 RMS(Int)= 0.00066285 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00066285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69134 -0.01845 0.00000 -0.04110 -0.04032 2.65102 R2 2.66189 -0.00813 0.00000 0.01183 0.01230 2.67419 R3 2.07492 -0.00260 0.00000 -0.00101 -0.00101 2.07391 R4 4.18473 -0.03110 0.00000 0.10661 0.10689 4.29163 R5 2.83759 -0.00685 0.00000 -0.01212 -0.01135 2.82624 R6 2.09758 -0.00043 0.00000 -0.00592 -0.00592 2.09165 R7 2.67592 -0.01707 0.00000 -0.02455 -0.02492 2.65100 R8 2.07603 -0.00255 0.00000 -0.00106 -0.00106 2.07496 R9 2.83067 -0.00586 0.00000 -0.00174 -0.00243 2.82825 R10 4.73133 -0.03265 0.00000 -0.22232 -0.22289 4.50844 R11 2.09270 -0.00141 0.00000 -0.00171 -0.00171 2.09099 R12 2.70976 -0.00957 0.00000 -0.03112 -0.03168 2.67807 R13 2.83991 0.00309 0.00000 -0.00876 -0.00859 2.83132 R14 2.08118 -0.00369 0.00000 -0.00642 -0.00642 2.07476 R15 2.95919 -0.01909 0.00000 -0.01584 -0.01572 2.94347 R16 2.11590 0.00073 0.00000 0.00120 0.00120 2.11710 R17 2.11240 0.00064 0.00000 0.00235 0.00235 2.11475 R18 2.82199 0.00263 0.00000 0.00627 0.00613 2.82812 R19 2.07749 -0.00337 0.00000 -0.00267 -0.00267 2.07482 R20 2.11335 0.00096 0.00000 0.00205 0.00205 2.11540 R21 2.11301 0.00031 0.00000 0.00256 0.00256 2.11557 R22 2.61227 0.02442 0.00000 0.01303 0.01286 2.62513 R23 2.29847 0.00851 0.00000 0.00113 0.00113 2.29960 R24 2.62745 0.01381 0.00000 0.01472 0.01484 2.64229 R25 2.29668 0.00661 0.00000 0.00145 0.00145 2.29813 A1 1.99544 0.00293 0.00000 0.00668 0.00757 2.00302 A2 2.15149 -0.00323 0.00000 -0.00027 -0.00088 2.15061 A3 2.13554 0.00029 0.00000 -0.00723 -0.00777 2.12778 A4 1.93961 -0.00920 0.00000 -0.05835 -0.05811 1.88150 A5 1.99972 0.00752 0.00000 0.03639 0.03267 2.03239 A6 1.97842 0.00402 0.00000 0.03658 0.03472 2.01315 A7 1.91213 -0.00945 0.00000 -0.05702 -0.05691 1.85523 A8 1.64354 0.00085 0.00000 0.00215 0.00336 1.64690 A9 1.95858 0.00362 0.00000 0.02521 0.02306 1.98164 A10 1.99945 0.00361 0.00000 0.01193 0.01176 2.01121 A11 2.13303 -0.00027 0.00000 -0.00843 -0.00839 2.12464 A12 2.14984 -0.00334 0.00000 -0.00398 -0.00390 2.14595 A13 2.01035 0.00551 0.00000 0.01373 0.01238 2.02273 A14 1.78724 -0.00753 0.00000 -0.00439 -0.00397 1.78327 A15 1.99790 0.00474 0.00000 0.01587 0.01598 2.01387 A16 1.78209 -0.00797 0.00000 -0.00695 -0.00647 1.77562 A17 1.97719 0.00434 0.00000 0.00418 0.00401 1.98120 A18 1.87825 -0.00330 0.00000 -0.03204 -0.03231 1.84595 A19 1.74795 0.00497 0.00000 -0.01454 -0.01448 1.73347 A20 1.85896 -0.00666 0.00000 -0.02283 -0.02270 1.83626 A21 1.90505 -0.00771 0.00000 -0.03495 -0.03442 1.87064 A22 1.83956 0.00314 0.00000 0.01029 0.00981 1.84937 A23 2.03335 0.00313 0.00000 0.03118 0.03029 2.06364 A24 2.04862 0.00261 0.00000 0.02100 0.01948 2.06810 A25 1.91853 0.00371 0.00000 0.01174 0.01126 1.92979 A26 1.89147 -0.00166 0.00000 -0.00251 -0.00266 1.88881 A27 1.93114 -0.00064 0.00000 -0.00621 -0.00579 1.92535 A28 1.90473 -0.00236 0.00000 -0.00406 -0.00402 1.90071 A29 1.93443 -0.00011 0.00000 -0.00097 -0.00072 1.93371 A30 1.88251 0.00093 0.00000 0.00173 0.00164 1.88415 A31 1.87560 -0.00063 0.00000 0.04444 0.04417 1.91978 A32 1.80150 -0.00596 0.00000 -0.03451 -0.03464 1.76686 A33 1.80965 -0.00550 0.00000 -0.05163 -0.05190 1.75775 A34 1.85179 0.00394 0.00000 0.00399 0.00449 1.85629 A35 2.05278 0.00394 0.00000 0.02143 0.02181 2.07459 A36 2.04853 0.00200 0.00000 0.01076 0.00899 2.05752 A37 1.91566 0.00250 0.00000 0.00726 0.00834 1.92399 A38 1.91692 0.00085 0.00000 0.00498 0.00435 1.92126 A39 1.90780 -0.00242 0.00000 -0.00995 -0.00996 1.89784 A40 1.92400 0.00026 0.00000 -0.00279 -0.00286 1.92114 A41 1.91575 -0.00201 0.00000 0.00066 0.00008 1.91583 A42 1.88340 0.00074 0.00000 -0.00039 -0.00021 1.88318 A43 1.88335 0.00188 0.00000 0.00015 -0.00007 1.88328 A44 2.29483 0.01201 0.00000 0.01668 0.01678 2.31161 A45 2.10440 -0.01396 0.00000 -0.01700 -0.01691 2.08749 A46 1.88992 -0.01283 0.00000 -0.01007 -0.01030 1.87962 A47 1.88093 0.00497 0.00000 0.00143 0.00166 1.88259 A48 2.28884 0.01072 0.00000 0.02296 0.02284 2.31168 A49 2.11318 -0.01571 0.00000 -0.02453 -0.02466 2.08852 D1 1.26940 -0.00066 0.00000 -0.04349 -0.04330 1.22609 D2 -0.90959 0.01380 0.00000 0.05318 0.05406 -0.85553 D3 3.09471 -0.00261 0.00000 -0.05409 -0.05498 3.03972 D4 -1.83263 -0.00064 0.00000 -0.02024 -0.01985 -1.85247 D5 2.27157 0.01382 0.00000 0.07643 0.07751 2.34908 D6 -0.00732 -0.00259 0.00000 -0.03084 -0.03153 -0.03885 D7 0.01314 -0.00056 0.00000 -0.00999 -0.00931 0.00383 D8 -3.08527 -0.00026 0.00000 0.00214 0.00250 -3.08276 D9 3.11557 -0.00067 0.00000 -0.03283 -0.03225 3.08332 D10 0.01716 -0.00036 0.00000 -0.02070 -0.02044 -0.00328 D11 -1.06848 0.00204 0.00000 0.01723 0.01583 -1.05264 D12 -2.98027 -0.00128 0.00000 0.01830 0.01692 -2.96335 D13 1.07521 0.00488 0.00000 0.02998 0.02842 1.10363 D14 1.15898 -0.00221 0.00000 -0.02223 -0.02059 1.13839 D15 -0.75282 -0.00552 0.00000 -0.02115 -0.01950 -0.77231 D16 -2.98052 0.00064 0.00000 -0.00948 -0.00800 -2.98852 D17 -3.11087 -0.00025 0.00000 -0.00803 -0.00797 -3.11884 D18 1.26052 -0.00356 0.00000 -0.00695 -0.00689 1.25364 D19 -0.96718 0.00260 0.00000 0.00472 0.00461 -0.96256 D20 0.86548 -0.01344 0.00000 -0.05522 -0.05619 0.80929 D21 2.98344 -0.01096 0.00000 -0.05085 -0.05152 2.93191 D22 -1.23653 -0.01101 0.00000 -0.05432 -0.05518 -1.29171 D23 -1.32792 0.00087 0.00000 0.04174 0.04144 -1.28648 D24 0.79004 0.00334 0.00000 0.04611 0.04611 0.83614 D25 2.85326 0.00329 0.00000 0.04264 0.04246 2.89571 D26 -3.12917 0.00295 0.00000 0.05628 0.05647 -3.07270 D27 -1.01122 0.00542 0.00000 0.06065 0.06114 -0.95008 D28 1.05200 0.00538 0.00000 0.05718 0.05748 1.10949 D29 0.88980 -0.01382 0.00000 -0.03946 -0.03948 0.85033 D30 -1.02865 -0.00230 0.00000 -0.03429 -0.03450 -1.06315 D31 -3.05563 0.00405 0.00000 -0.00075 -0.00080 -3.05643 D32 -2.29545 -0.01404 0.00000 -0.05184 -0.05156 -2.34701 D33 2.06928 -0.00252 0.00000 -0.04667 -0.04659 2.02269 D34 0.04230 0.00383 0.00000 -0.01313 -0.01289 0.02942 D35 -0.85477 0.01289 0.00000 0.03206 0.03222 -0.82255 D36 1.22553 0.01119 0.00000 0.03247 0.03230 1.25783 D37 -2.99702 0.01094 0.00000 0.02946 0.02938 -2.96764 D38 1.06675 0.00163 0.00000 0.02837 0.02868 1.09544 D39 -3.13613 -0.00007 0.00000 0.02878 0.02876 -3.10737 D40 -1.07549 -0.00032 0.00000 0.02578 0.02584 -1.04965 D41 3.08124 -0.00494 0.00000 -0.01145 -0.01111 3.07013 D42 -1.12165 -0.00664 0.00000 -0.01104 -0.01102 -1.13267 D43 0.93899 -0.00688 0.00000 -0.01404 -0.01395 0.92505 D44 0.99084 -0.00002 0.00000 0.00316 0.00246 0.99331 D45 2.94336 0.00155 0.00000 0.00951 0.00818 2.95154 D46 -1.19469 -0.00124 0.00000 -0.01628 -0.01591 -1.21060 D47 -1.09523 -0.00025 0.00000 -0.00757 -0.00713 -1.10236 D48 0.85729 0.00133 0.00000 -0.00122 -0.00142 0.85587 D49 3.00242 -0.00147 0.00000 -0.02701 -0.02550 2.97692 D50 3.10243 0.00012 0.00000 0.00472 0.00458 3.10701 D51 -1.22823 0.00170 0.00000 0.01108 0.01029 -1.21794 D52 0.91690 -0.00110 0.00000 -0.01472 -0.01380 0.90310 D53 0.00420 0.00017 0.00000 0.00233 0.00232 0.00652 D54 -1.91383 0.00543 0.00000 0.02086 0.02082 -1.89301 D55 2.03561 -0.00494 0.00000 -0.01794 -0.01775 2.01786 D56 1.93126 -0.00430 0.00000 -0.02449 -0.02454 1.90672 D57 0.01322 0.00097 0.00000 -0.00596 -0.00604 0.00718 D58 -2.32052 -0.00941 0.00000 -0.04477 -0.04461 -2.36513 D59 -2.04649 0.00478 0.00000 0.03972 0.04005 -2.00644 D60 2.31865 0.01005 0.00000 0.05825 0.05855 2.37721 D61 -0.01509 -0.00033 0.00000 0.01945 0.01999 0.00490 D62 2.05683 0.00374 0.00000 -0.02224 -0.02222 2.03461 D63 -1.06062 0.00485 0.00000 -0.01488 -0.01487 -1.07550 D64 0.21025 -0.00051 0.00000 -0.00167 -0.00153 0.20872 D65 -2.90720 0.00060 0.00000 0.00569 0.00581 -2.90138 D66 -2.08651 -0.00998 0.00000 -0.07228 -0.07245 -2.15896 D67 1.07922 -0.00887 0.00000 -0.06493 -0.06510 1.01412 D68 -0.00626 0.00106 0.00000 0.01975 0.01911 0.01285 D69 -2.11996 -0.00178 0.00000 0.01065 0.01012 -2.10984 D70 2.09092 -0.00161 0.00000 0.01243 0.01208 2.10300 D71 -2.07843 0.00231 0.00000 0.01828 0.01811 -2.06032 D72 2.09106 -0.00053 0.00000 0.00918 0.00911 2.10018 D73 0.01876 -0.00036 0.00000 0.01097 0.01107 0.02983 D74 2.13404 0.00271 0.00000 0.01928 0.01903 2.15307 D75 0.02034 -0.00014 0.00000 0.01018 0.01003 0.03037 D76 -2.05197 0.00003 0.00000 0.01196 0.01199 -2.03997 D77 -2.20431 0.00168 0.00000 -0.02455 -0.02417 -2.22848 D78 0.89901 -0.00095 0.00000 -0.03062 -0.03048 0.86854 D79 -0.23434 0.00001 0.00000 0.01191 0.01189 -0.22245 D80 2.86898 -0.00262 0.00000 0.00585 0.00558 2.87456 D81 2.10171 0.01140 0.00000 0.05641 0.05700 2.15871 D82 -1.07815 0.00878 0.00000 0.05034 0.05069 -1.02746 D83 0.37503 -0.00420 0.00000 -0.01731 -0.01714 0.35789 D84 -2.73327 -0.00255 0.00000 -0.01286 -0.01260 -2.74587 D85 -0.36614 0.00435 0.00000 0.01285 0.01260 -0.35355 D86 2.75422 0.00378 0.00000 0.00712 0.00709 2.76131 Item Value Threshold Converged? Maximum Force 0.032653 0.000450 NO RMS Force 0.007370 0.000300 NO Maximum Displacement 0.237710 0.001800 NO RMS Displacement 0.051933 0.001200 NO Predicted change in Energy=-2.156522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884439 0.857461 -0.700498 2 6 0 1.192506 0.772972 0.516922 3 6 0 1.077969 0.701187 -1.852779 4 6 0 -0.286530 0.491131 -1.603763 5 6 0 0.549908 -1.386526 0.801910 6 6 0 -0.928118 1.438063 -0.638553 7 6 0 -0.262461 -1.538106 -0.349379 8 6 0 -0.048283 1.599340 0.636614 9 6 0 -1.676477 -1.596809 0.137290 10 8 0 -1.647018 -1.774627 1.514707 11 6 0 -0.389265 -1.366406 1.969113 12 8 0 -0.243950 -1.049541 3.134198 13 8 0 -2.746151 -1.480028 -0.431037 14 1 0 2.973774 0.973495 -0.766168 15 1 0 1.826022 0.792710 1.424335 16 1 0 1.509084 0.692545 -2.862592 17 1 0 -0.905573 0.284832 -2.497398 18 1 0 1.464198 -1.989899 0.875643 19 1 0 -1.027302 2.435197 -1.139561 20 1 0 -1.954966 1.083073 -0.370423 21 1 0 0.044150 -2.253240 -1.124015 22 1 0 -0.627631 1.293560 1.544337 23 1 0 0.245003 2.672565 0.761034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402862 0.000000 3 C 1.415121 2.373553 0.000000 4 C 2.379746 2.600824 1.402851 0.000000 5 C 3.012254 2.271030 3.418298 3.164251 0.000000 6 C 2.872527 2.504898 2.457990 1.496644 3.498256 7 C 3.235924 2.865046 3.011876 2.385762 1.417176 8 C 2.464481 1.495583 2.876144 2.510813 3.049680 9 C 4.405162 3.740461 4.102211 3.053312 2.332966 10 O 4.930132 3.943188 4.989505 4.087718 2.342047 11 C 4.152365 3.031138 4.586346 4.028206 1.498271 12 O 4.782425 3.497870 5.448161 4.982345 2.486632 13 O 5.194115 4.635478 4.626332 3.363108 3.520356 14 H 1.097464 2.204415 2.202033 3.400562 3.728765 15 H 2.126622 1.106856 3.362653 3.704484 2.600951 16 H 2.200622 3.395262 1.098024 2.202146 4.321009 17 H 3.367628 3.704908 2.126811 1.106507 3.974581 18 H 3.281506 2.799278 3.851675 3.920206 1.097918 19 H 3.340699 3.230244 2.819156 2.131577 4.567545 20 H 3.860166 3.284833 3.397339 2.157592 3.707786 21 H 3.639023 3.628960 3.213801 2.805545 2.171674 22 H 3.397052 2.153948 3.847125 3.266615 3.020042 23 H 2.849286 2.136775 3.378192 3.260896 4.070731 6 7 8 9 10 6 C 0.000000 7 C 3.063381 0.000000 8 C 1.557617 3.295698 0.000000 9 C 3.220625 1.496574 3.621562 0.000000 10 O 3.933792 2.334043 3.835447 1.389159 0.000000 11 C 3.867212 2.328297 3.269170 2.250683 1.398238 12 O 4.570548 3.517720 3.645927 3.366466 2.262101 13 O 3.444352 2.485711 4.230943 1.216896 2.254063 14 H 3.931522 4.117654 3.390031 5.389577 5.840058 15 H 3.501039 3.597295 2.187275 4.431003 4.319883 16 H 3.382617 3.798738 3.936002 4.938444 5.933688 17 H 2.187637 2.889754 3.504984 3.328130 4.570349 18 H 4.445997 2.164752 3.902227 3.250158 3.183459 19 H 1.120322 4.122682 2.193612 4.278884 5.015157 20 H 1.119076 3.120191 2.217228 2.741732 3.437294 21 H 3.847947 1.097947 4.236830 2.232118 3.170484 22 H 2.208208 3.426053 1.119422 3.381433 3.233233 23 H 2.204326 4.384095 1.119513 4.723209 4.891347 11 12 13 14 15 11 C 0.000000 12 O 1.216119 0.000000 13 O 3.365789 4.376897 0.000000 14 H 4.926148 5.446034 6.232947 0.000000 15 H 3.141029 3.256118 5.432542 2.479582 0.000000 16 H 5.584656 6.486099 5.360929 2.572789 4.299794 17 H 4.789872 5.825218 3.282119 4.303574 4.806198 18 H 2.240480 2.983809 4.437840 3.708917 2.859178 19 H 4.952083 5.569745 4.334216 4.276051 4.172863 20 H 3.731594 4.444996 2.683120 4.945817 4.195395 21 H 3.246807 4.434441 2.977223 4.372936 4.352811 22 H 2.704195 2.857445 4.010364 4.290804 2.507122 23 H 4.263220 4.441290 5.254718 3.558845 2.544296 16 17 18 19 20 16 H 0.000000 17 H 2.475916 0.000000 18 H 4.601295 4.708250 0.000000 19 H 3.526886 2.546097 5.463524 0.000000 20 H 4.285214 2.502486 4.763037 1.811180 0.000000 21 H 3.721066 3.038085 2.466681 4.809334 3.961736 22 H 4.934348 4.174974 3.950191 2.943872 2.339322 23 H 4.318454 4.200294 4.820596 2.299427 2.940501 21 22 23 21 H 0.000000 22 H 4.489006 0.000000 23 H 5.278002 1.810169 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367592 -0.946352 -0.673876 2 6 0 1.254648 -1.356479 0.075238 3 6 0 2.553058 0.454945 -0.741236 4 6 0 1.602233 1.218099 -0.047321 5 6 0 -0.612030 -0.788982 -1.087105 6 6 0 1.323651 0.792585 1.360257 7 6 0 -0.427038 0.614778 -1.147287 8 6 0 1.104737 -0.747849 1.433127 9 6 0 -1.445665 1.213887 -0.229026 10 8 0 -2.359197 0.220914 0.101468 11 6 0 -1.749536 -1.014344 -0.138364 12 8 0 -2.163924 -2.009448 0.424659 13 8 0 -1.559510 2.322386 0.259959 14 1 0 3.014903 -1.644158 -1.220211 15 1 0 1.041644 -2.442388 0.051560 16 1 0 3.355754 0.903058 -1.341677 17 1 0 1.694700 2.314213 -0.167070 18 1 0 -0.593719 -1.356118 -2.027022 19 1 0 2.209773 1.063433 1.989979 20 1 0 0.434274 1.339719 1.762730 21 1 0 -0.276890 1.088106 -2.126523 22 1 0 0.088305 -0.972420 1.844880 23 1 0 1.862408 -1.205984 2.118222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2464677 0.7705497 0.6168984 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 461.6567933631 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.003881 0.007854 0.000812 Ang= 1.01 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) = 0.312803308151E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0001 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 -0.020355177 -0.011862044 -0.010665181 2 6 0.028612506 0.022946948 0.016457921 3 6 0.002669560 -0.007343726 0.022693018 4 6 0.002674899 0.020660033 -0.023111824 5 6 -0.011980835 0.000981474 -0.023659474 6 6 0.012846636 -0.014979555 0.025581775 7 6 0.006482053 -0.003932251 0.006922201 8 6 -0.019356148 -0.023389956 -0.018212354 9 6 0.013609691 0.007736719 -0.029229721 10 8 -0.021673200 0.007737716 0.023346130 11 6 0.024558992 0.009693521 -0.005389640 12 8 -0.006554053 -0.004183057 0.006981892 13 8 -0.009555181 -0.004770537 0.003691017 14 1 -0.000854620 -0.006441548 0.001054024 15 1 -0.003734500 -0.007560981 0.003149279 16 1 -0.000219433 -0.006830644 0.001656498 17 1 -0.003498773 -0.012190785 0.006288250 18 1 0.009010547 0.018143337 0.004008731 19 1 -0.000580088 0.000027808 -0.001383870 20 1 -0.000141268 -0.000172494 0.001526454 21 1 -0.001927823 0.015426729 -0.011917384 22 1 -0.001128022 0.000273027 0.000345280 23 1 0.001094237 0.000030265 -0.000133024 ------------------------------------------------------------------- Cartesian Forces: Max 0.029229721 RMS 0.012777280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026841348 RMS 0.005806996 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 --- -0.08377 0.00109 0.00138 0.00275 0.00857 Eigenvalues --- 0.00969 0.00991 0.01369 0.01484 0.01813 Eigenvalues --- 0.02040 0.02190 0.02561 0.02763 0.02861 Eigenvalues --- 0.03202 0.03303 0.03460 0.03637 0.03725 Eigenvalues --- 0.03927 0.04002 0.04338 0.04534 0.04624 Eigenvalues --- 0.04927 0.05542 0.05815 0.05990 0.06461 Eigenvalues --- 0.07949 0.08665 0.09512 0.09693 0.10492 Eigenvalues --- 0.13276 0.14019 0.16458 0.16758 0.16977 Eigenvalues --- 0.20012 0.28426 0.29203 0.29828 0.30352 Eigenvalues --- 0.32054 0.32834 0.32900 0.32966 0.33747 Eigenvalues --- 0.34530 0.34798 0.35213 0.36483 0.36705 Eigenvalues --- 0.38019 0.39935 0.42566 0.50649 0.54761 Eigenvalues --- 0.70490 1.22800 1.24437 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 D5 1 0.67280 0.55922 -0.12507 -0.11205 0.10361 R7 R1 D58 D81 D60 1 -0.10093 -0.09811 -0.09756 0.09404 0.09011 RFO step: Lambda0=1.845896394D-03 Lambda=-4.63995213D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.07014361 RMS(Int)= 0.00220536 Iteration 2 RMS(Cart)= 0.00221491 RMS(Int)= 0.00141326 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00141325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65102 -0.00701 0.00000 -0.03139 -0.03022 2.62081 R2 2.67419 -0.00838 0.00000 0.00973 0.01057 2.68476 R3 2.07391 -0.00159 0.00000 -0.00024 -0.00024 2.07367 R4 4.29163 -0.02505 0.00000 -0.04715 -0.04657 4.24506 R5 2.82624 -0.00353 0.00000 -0.00863 -0.00798 2.81826 R6 2.09165 0.00031 0.00000 -0.00348 -0.00348 2.08818 R7 2.65100 -0.00735 0.00000 -0.03581 -0.03623 2.61477 R8 2.07496 -0.00156 0.00000 -0.00012 -0.00012 2.07484 R9 2.82825 -0.00304 0.00000 -0.00973 -0.01010 2.81815 R10 4.50844 -0.02684 0.00000 -0.11023 -0.11145 4.39699 R11 2.09099 -0.00085 0.00000 -0.00567 -0.00567 2.08532 R12 2.67807 -0.00249 0.00000 -0.02886 -0.02960 2.64848 R13 2.83132 0.00209 0.00000 -0.00666 -0.00662 2.82470 R14 2.07476 -0.00220 0.00000 -0.00766 -0.00766 2.06710 R15 2.94347 -0.01474 0.00000 -0.04115 -0.04076 2.90271 R16 2.11710 0.00069 0.00000 0.00528 0.00528 2.12239 R17 2.11475 0.00055 0.00000 0.00495 0.00495 2.11970 R18 2.82812 0.00129 0.00000 -0.00660 -0.00636 2.82175 R19 2.07482 -0.00218 0.00000 -0.00857 -0.00857 2.06625 R20 2.11540 0.00079 0.00000 0.00491 0.00491 2.12032 R21 2.11557 0.00030 0.00000 0.00497 0.00497 2.12055 R22 2.62513 0.01787 0.00000 0.02903 0.02875 2.65388 R23 2.29960 0.00622 0.00000 0.00322 0.00322 2.30282 R24 2.64229 0.01006 0.00000 0.01640 0.01590 2.65818 R25 2.29813 0.00482 0.00000 0.00344 0.00344 2.30157 A1 2.00302 0.00249 0.00000 0.02457 0.02484 2.02786 A2 2.15061 -0.00227 0.00000 -0.00986 -0.01030 2.14031 A3 2.12778 -0.00023 0.00000 -0.01663 -0.01697 2.11081 A4 1.88150 -0.00812 0.00000 -0.08560 -0.08454 1.79696 A5 2.03239 0.00504 0.00000 0.03949 0.03131 2.06370 A6 2.01315 0.00341 0.00000 0.04640 0.04422 2.05737 A7 1.85523 -0.00769 0.00000 -0.07080 -0.07015 1.78507 A8 1.64690 0.00109 0.00000 0.01180 0.01295 1.65985 A9 1.98164 0.00253 0.00000 0.02315 0.02064 2.00228 A10 2.01121 0.00287 0.00000 0.02426 0.02299 2.03420 A11 2.12464 -0.00059 0.00000 -0.01611 -0.01568 2.10896 A12 2.14595 -0.00230 0.00000 -0.00957 -0.00906 2.13689 A13 2.02273 0.00414 0.00000 0.03865 0.03315 2.05588 A14 1.78327 -0.00608 0.00000 -0.05621 -0.05475 1.72852 A15 2.01387 0.00408 0.00000 0.04668 0.04368 2.05755 A16 1.77562 -0.00626 0.00000 -0.04712 -0.04568 1.72994 A17 1.98120 0.00338 0.00000 0.02268 0.01908 2.00027 A18 1.84595 -0.00339 0.00000 -0.04317 -0.04260 1.80335 A19 1.73347 0.00431 0.00000 0.04285 0.04360 1.77707 A20 1.83626 -0.00518 0.00000 -0.05578 -0.05641 1.77985 A21 1.87064 -0.00707 0.00000 -0.09370 -0.09422 1.77641 A22 1.84937 0.00189 0.00000 0.01059 0.01075 1.86012 A23 2.06364 0.00318 0.00000 0.05317 0.05290 2.11654 A24 2.06810 0.00185 0.00000 0.02773 0.02078 2.08888 A25 1.92979 0.00330 0.00000 0.02751 0.02649 1.95629 A26 1.88881 -0.00154 0.00000 -0.01550 -0.01550 1.87330 A27 1.92535 -0.00047 0.00000 -0.00433 -0.00389 1.92146 A28 1.90071 -0.00181 0.00000 -0.00312 -0.00318 1.89753 A29 1.93371 -0.00020 0.00000 -0.00298 -0.00230 1.93141 A30 1.88415 0.00060 0.00000 -0.00268 -0.00291 1.88124 A31 1.91978 -0.00097 0.00000 -0.00205 -0.00277 1.91701 A32 1.76686 -0.00413 0.00000 -0.03750 -0.03727 1.72959 A33 1.75775 -0.00508 0.00000 -0.07672 -0.07501 1.68274 A34 1.85629 0.00241 0.00000 0.00830 0.00768 1.86397 A35 2.07459 0.00405 0.00000 0.05579 0.05394 2.12852 A36 2.05752 0.00140 0.00000 0.02744 0.02270 2.08022 A37 1.92399 0.00253 0.00000 0.02762 0.02765 1.95164 A38 1.92126 0.00036 0.00000 -0.00204 -0.00255 1.91871 A39 1.89784 -0.00192 0.00000 -0.01725 -0.01694 1.88090 A40 1.92114 0.00031 0.00000 0.00033 0.00091 1.92205 A41 1.91583 -0.00189 0.00000 -0.00728 -0.00789 1.90794 A42 1.88318 0.00051 0.00000 -0.00236 -0.00242 1.88076 A43 1.88328 0.00134 0.00000 0.00268 0.00298 1.88626 A44 2.31161 0.00894 0.00000 0.03569 0.03548 2.34709 A45 2.08749 -0.01035 0.00000 -0.03906 -0.03927 2.04822 A46 1.87962 -0.00799 0.00000 -0.01148 -0.01227 1.86735 A47 1.88259 0.00339 0.00000 0.00454 0.00458 1.88717 A48 2.31168 0.00796 0.00000 0.03296 0.03291 2.34458 A49 2.08852 -0.01137 0.00000 -0.03784 -0.03791 2.05061 D1 1.22609 -0.00049 0.00000 -0.01957 -0.01884 1.20725 D2 -0.85553 0.01226 0.00000 0.11048 0.11160 -0.74393 D3 3.03972 -0.00228 0.00000 -0.03327 -0.03477 3.00495 D4 -1.85247 -0.00029 0.00000 0.01492 0.01583 -1.83664 D5 2.34908 0.01246 0.00000 0.14497 0.14628 2.49537 D6 -0.03885 -0.00207 0.00000 0.00122 -0.00009 -0.03894 D7 0.00383 -0.00029 0.00000 0.00147 0.00214 0.00598 D8 -3.08276 0.00002 0.00000 0.02962 0.03004 -3.05272 D9 3.08332 -0.00058 0.00000 -0.03228 -0.03167 3.05164 D10 -0.00328 -0.00026 0.00000 -0.00413 -0.00377 -0.00705 D11 -1.05264 0.00135 0.00000 0.01587 0.01407 -1.03858 D12 -2.96335 -0.00076 0.00000 0.00476 0.00455 -2.95880 D13 1.10363 0.00414 0.00000 0.05839 0.05390 1.15753 D14 1.13839 -0.00199 0.00000 -0.02969 -0.02740 1.11099 D15 -0.77231 -0.00411 0.00000 -0.04080 -0.03692 -0.80924 D16 -2.98852 0.00080 0.00000 0.01282 0.01243 -2.97609 D17 -3.11884 -0.00066 0.00000 -0.01686 -0.01676 -3.13560 D18 1.25364 -0.00278 0.00000 -0.02797 -0.02627 1.22736 D19 -0.96256 0.00213 0.00000 0.02566 0.02308 -0.93949 D20 0.80929 -0.01193 0.00000 -0.10873 -0.11027 0.69903 D21 2.93191 -0.00964 0.00000 -0.09153 -0.09229 2.83962 D22 -1.29171 -0.00996 0.00000 -0.10582 -0.10652 -1.39823 D23 -1.28648 0.00103 0.00000 0.02883 0.02773 -1.25874 D24 0.83614 0.00332 0.00000 0.04603 0.04571 0.88185 D25 2.89571 0.00300 0.00000 0.03174 0.03148 2.92719 D26 -3.07270 0.00269 0.00000 0.04210 0.04140 -3.03130 D27 -0.95008 0.00498 0.00000 0.05930 0.05937 -0.89071 D28 1.10949 0.00467 0.00000 0.04501 0.04514 1.15463 D29 0.85033 -0.01198 0.00000 -0.10766 -0.10862 0.74171 D30 -1.06315 -0.00264 0.00000 -0.03420 -0.03436 -1.09752 D31 -3.05643 0.00333 0.00000 0.03108 0.03247 -3.02396 D32 -2.34701 -0.01223 0.00000 -0.13640 -0.13721 -2.48422 D33 2.02269 -0.00290 0.00000 -0.06295 -0.06296 1.95974 D34 0.02942 0.00307 0.00000 0.00233 0.00388 0.03330 D35 -0.82255 0.01091 0.00000 0.09611 0.09743 -0.72512 D36 1.25783 0.00968 0.00000 0.09893 0.09934 1.35717 D37 -2.96764 0.00923 0.00000 0.08404 0.08468 -2.88296 D38 1.09544 0.00167 0.00000 0.01723 0.01784 1.11328 D39 -3.10737 0.00045 0.00000 0.02005 0.01976 -3.08762 D40 -1.04965 -0.00001 0.00000 0.00516 0.00509 -1.04456 D41 3.07013 -0.00441 0.00000 -0.05024 -0.04951 3.02062 D42 -1.13267 -0.00563 0.00000 -0.04741 -0.04759 -1.18027 D43 0.92505 -0.00609 0.00000 -0.06230 -0.06226 0.86279 D44 0.99331 0.00019 0.00000 0.00536 0.00470 0.99801 D45 2.95154 0.00059 0.00000 -0.00382 -0.00491 2.94663 D46 -1.21060 -0.00110 0.00000 -0.01397 -0.01414 -1.22474 D47 -1.10236 0.00022 0.00000 0.00131 0.00168 -1.10068 D48 0.85587 0.00062 0.00000 -0.00787 -0.00793 0.84795 D49 2.97692 -0.00106 0.00000 -0.01802 -0.01716 2.95975 D50 3.10701 0.00054 0.00000 0.01364 0.01381 3.12082 D51 -1.21794 0.00093 0.00000 0.00445 0.00421 -1.21373 D52 0.90310 -0.00075 0.00000 -0.00569 -0.00503 0.89808 D53 0.00652 0.00024 0.00000 0.00318 0.00320 0.00972 D54 -1.89301 0.00424 0.00000 0.04314 0.04346 -1.84955 D55 2.01786 -0.00454 0.00000 -0.06275 -0.06372 1.95414 D56 1.90672 -0.00327 0.00000 -0.03856 -0.03874 1.86797 D57 0.00718 0.00073 0.00000 0.00141 0.00152 0.00870 D58 -2.36513 -0.00804 0.00000 -0.10448 -0.10565 -2.47079 D59 -2.00644 0.00455 0.00000 0.06514 0.06515 -1.94129 D60 2.37721 0.00856 0.00000 0.10511 0.10541 2.48262 D61 0.00490 -0.00022 0.00000 -0.00078 -0.00176 0.00314 D62 2.03461 0.00257 0.00000 0.01027 0.01022 2.04483 D63 -1.07550 0.00378 0.00000 0.02474 0.02513 -1.05037 D64 0.20872 -0.00094 0.00000 -0.02015 -0.02016 0.18856 D65 -2.90138 0.00027 0.00000 -0.00569 -0.00525 -2.90664 D66 -2.15896 -0.00949 0.00000 -0.13754 -0.13908 -2.29803 D67 1.01412 -0.00828 0.00000 -0.12307 -0.12417 0.88996 D68 0.01285 0.00075 0.00000 0.00716 0.00664 0.01949 D69 -2.10984 -0.00158 0.00000 -0.00863 -0.00936 -2.11920 D70 2.10300 -0.00123 0.00000 -0.00148 -0.00215 2.10085 D71 -2.06032 0.00178 0.00000 0.01162 0.01179 -2.04852 D72 2.10018 -0.00054 0.00000 -0.00417 -0.00420 2.09597 D73 0.02983 -0.00020 0.00000 0.00298 0.00300 0.03283 D74 2.15307 0.00229 0.00000 0.01862 0.01867 2.17174 D75 0.03037 -0.00003 0.00000 0.00283 0.00268 0.03305 D76 -2.03997 0.00031 0.00000 0.00997 0.00988 -2.03009 D77 -2.22848 0.00244 0.00000 0.03404 0.03456 -2.19391 D78 0.86854 -0.00005 0.00000 0.01369 0.01402 0.88256 D79 -0.22245 0.00051 0.00000 0.01914 0.01885 -0.20360 D80 2.87456 -0.00198 0.00000 -0.00121 -0.00169 2.87287 D81 2.15871 0.01055 0.00000 0.13861 0.13892 2.29764 D82 -1.02746 0.00806 0.00000 0.11825 0.11838 -0.90908 D83 0.35789 -0.00339 0.00000 -0.03688 -0.03619 0.32170 D84 -2.74587 -0.00181 0.00000 -0.02169 -0.02172 -2.76759 D85 -0.35355 0.00360 0.00000 0.03765 0.03708 -0.31646 D86 2.76131 0.00294 0.00000 0.02675 0.02642 2.78773 Item Value Threshold Converged? Maximum Force 0.026841 0.000450 NO RMS Force 0.005807 0.000300 NO Maximum Displacement 0.257092 0.001800 NO RMS Displacement 0.070490 0.001200 NO Predicted change in Energy=-2.947844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879035 0.813626 -0.671829 2 6 0 1.220241 0.800265 0.548510 3 6 0 1.066842 0.641496 -1.824712 4 6 0 -0.290873 0.486848 -1.607317 5 6 0 0.564082 -1.339306 0.743331 6 6 0 -0.937821 1.369340 -0.594085 7 6 0 -0.242773 -1.496608 -0.391783 8 6 0 -0.070155 1.539292 0.661986 9 6 0 -1.657981 -1.516285 0.084097 10 8 0 -1.645640 -1.642122 1.482765 11 6 0 -0.359105 -1.275005 1.917181 12 8 0 -0.231413 -0.948517 3.083574 13 8 0 -2.742658 -1.393139 -0.457471 14 1 0 2.972401 0.858606 -0.753545 15 1 0 1.834295 0.798784 1.467203 16 1 0 1.516886 0.556497 -2.822585 17 1 0 -0.927408 0.238680 -2.473894 18 1 0 1.522082 -1.859202 0.835444 19 1 0 -1.082887 2.375834 -1.070868 20 1 0 -1.950275 0.968760 -0.324508 21 1 0 0.048957 -2.142901 -1.224100 22 1 0 -0.631658 1.191555 1.569030 23 1 0 0.169156 2.626448 0.803512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386872 0.000000 3 C 1.420713 2.383468 0.000000 4 C 2.385460 2.651279 1.383679 0.000000 5 C 2.892558 2.246388 3.281949 3.096987 0.000000 6 C 2.872201 2.507309 2.462291 1.491299 3.373597 7 C 3.149234 2.881004 2.887883 2.326786 1.401515 8 C 2.470828 1.491361 2.877927 2.511193 2.948762 9 C 4.302370 3.723740 3.965380 2.956756 2.324538 10 O 4.805861 3.879608 4.848905 3.989550 2.349752 11 C 4.009316 2.945223 4.439376 3.940922 1.494769 12 O 4.654265 3.404715 5.320233 4.905941 2.502452 13 O 5.125993 4.639783 4.530053 3.296626 3.518431 14 H 1.097338 2.183762 2.196745 3.393536 3.587681 15 H 2.139551 1.105016 3.383847 3.750508 2.590146 16 H 2.196137 3.392890 1.097960 2.179385 4.149417 17 H 3.384394 3.750026 2.135587 1.103504 3.881381 18 H 3.089223 2.691877 3.679289 3.841592 1.093864 19 H 3.372344 3.226329 2.863135 2.117388 4.450403 20 H 3.848157 3.292829 3.385367 2.152081 3.576233 21 H 3.520687 3.629914 3.024846 2.679163 2.186757 22 H 3.386423 2.150372 3.834704 3.271380 2.918361 23 H 2.895969 2.122439 3.413713 3.256012 3.985824 6 7 8 9 10 6 C 0.000000 7 C 2.955956 0.000000 8 C 1.536048 3.218216 0.000000 9 C 3.050474 1.493206 3.491661 0.000000 10 O 3.726019 2.345878 3.643793 1.404372 0.000000 11 C 3.692415 2.322489 3.095040 2.259534 1.406650 12 O 4.404162 3.518329 3.475526 3.369616 2.245821 13 O 3.302634 2.502888 4.122452 1.218600 2.242757 14 H 3.946658 4.001906 3.424062 5.270881 5.707979 15 H 3.501295 3.610936 2.196282 4.412314 4.250671 16 H 3.413578 3.635992 3.953077 4.777553 5.776810 17 H 2.193669 2.795557 3.501460 3.186999 4.439418 18 H 4.303273 2.179971 3.757002 3.285561 3.240464 19 H 1.123119 4.020293 2.174445 4.100398 4.793923 20 H 1.121695 2.999688 2.198529 2.535319 3.189944 21 H 3.702227 1.093413 4.138847 2.240015 3.232578 22 H 2.191896 3.349961 1.122023 3.254345 3.010868 23 H 2.181513 4.312541 1.122144 4.584564 4.687809 11 12 13 14 15 11 C 0.000000 12 O 1.217937 0.000000 13 O 3.366639 4.363833 0.000000 14 H 4.773259 5.315411 6.149790 0.000000 15 H 3.051898 3.151645 5.427466 2.496114 0.000000 16 H 5.416560 6.340688 5.247720 2.547690 4.308333 17 H 4.679290 5.725321 3.166059 4.307252 4.844890 18 H 2.247288 2.993021 4.480720 3.466236 2.749815 19 H 4.772936 5.388479 4.163682 4.341432 4.175984 20 H 3.548447 4.271470 2.494818 4.942565 4.190714 21 H 3.284419 4.478974 2.990482 4.216277 4.368529 22 H 2.505875 2.652159 3.904314 4.300517 2.499112 23 H 4.091534 4.259050 5.121115 3.661676 2.559985 16 17 18 19 20 16 H 0.000000 17 H 2.489410 0.000000 18 H 4.383698 4.620912 0.000000 19 H 3.624544 2.561266 5.324980 0.000000 20 H 4.293199 2.489807 4.626026 1.813635 0.000000 21 H 3.463628 2.861329 2.548000 4.660849 3.806393 22 H 4.930094 4.164214 3.805767 2.928342 2.318162 23 H 4.387443 4.200629 4.685347 2.267978 2.917593 21 22 23 21 H 0.000000 22 H 4.402659 0.000000 23 H 5.183855 1.812799 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332837 -0.925088 -0.618876 2 6 0 1.255773 -1.387001 0.122733 3 6 0 2.490054 0.485371 -0.684542 4 6 0 1.558918 1.244138 0.002354 5 6 0 -0.512127 -0.767966 -1.117262 6 6 0 1.159822 0.788713 1.365176 7 6 0 -0.353617 0.623610 -1.168580 8 6 0 0.968796 -0.733926 1.432426 9 6 0 -1.385766 1.209206 -0.262264 10 8 0 -2.288220 0.191005 0.085735 11 6 0 -1.651685 -1.033364 -0.187045 12 8 0 -2.078915 -2.026384 0.373987 13 8 0 -1.553200 2.303790 0.246497 14 1 0 2.978439 -1.592565 -1.203532 15 1 0 1.028318 -2.467715 0.085546 16 1 0 3.265853 0.936306 -1.317242 17 1 0 1.590784 2.339808 -0.124978 18 1 0 -0.386342 -1.387056 -2.010260 19 1 0 1.984205 1.080058 2.070092 20 1 0 0.226865 1.319418 1.690969 21 1 0 -0.102473 1.143593 -2.097072 22 1 0 -0.076047 -0.977810 1.760694 23 1 0 1.675050 -1.163477 2.191306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2454957 0.8193380 0.6461380 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 466.0064420093 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.002290 0.015086 -0.005706 Ang= -1.87 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) = -0.260369745590E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9994 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 -0.012635770 -0.008315077 -0.012938712 2 6 0.017622504 0.017579908 0.012374378 3 6 0.011197690 -0.003570049 0.016145348 4 6 -0.003811576 0.014899444 -0.015045622 5 6 -0.005967818 -0.003786203 -0.009873363 6 6 0.004861396 -0.009040480 0.013488226 7 6 -0.000909398 -0.007893091 0.002092729 8 6 -0.010117503 -0.014245926 -0.007635151 9 6 0.004558708 0.003870518 -0.011553175 10 8 -0.008546642 0.010263690 0.007997486 11 6 0.009923937 0.004720392 -0.001404470 12 8 -0.001651945 -0.003945919 0.003525046 13 8 -0.003764618 -0.005248948 0.001001767 14 1 -0.000157718 -0.004724526 0.000448465 15 1 -0.002510883 -0.004592876 0.001795164 16 1 0.000496717 -0.005270764 0.001106642 17 1 -0.002576722 -0.008379844 0.003913696 18 1 0.006976094 0.013802683 0.002660344 19 1 -0.001512512 0.000015480 -0.000904602 20 1 -0.000230538 0.000951406 0.000809173 21 1 -0.000903873 0.011544046 -0.009221290 22 1 -0.000684615 0.001077354 0.000279945 23 1 0.000345086 0.000288784 0.000937977 ------------------------------------------------------------------- Cartesian Forces: Max 0.017622504 RMS 0.007756945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014274915 RMS 0.003330975 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 --- -0.08153 0.00134 0.00202 0.00277 0.00853 Eigenvalues --- 0.00857 0.00986 0.01254 0.01535 0.01864 Eigenvalues --- 0.01963 0.02188 0.02551 0.02728 0.02826 Eigenvalues --- 0.03185 0.03304 0.03483 0.03633 0.03778 Eigenvalues --- 0.03862 0.03983 0.04284 0.04401 0.04590 Eigenvalues --- 0.04831 0.05422 0.05849 0.05970 0.06449 Eigenvalues --- 0.07805 0.08537 0.09465 0.09619 0.10402 Eigenvalues --- 0.13167 0.13965 0.16432 0.16624 0.16948 Eigenvalues --- 0.19997 0.28384 0.29179 0.29716 0.30313 Eigenvalues --- 0.32050 0.32842 0.32900 0.32965 0.33759 Eigenvalues --- 0.34521 0.34793 0.35210 0.36493 0.36696 Eigenvalues --- 0.38013 0.39896 0.42645 0.50606 0.54632 Eigenvalues --- 0.70402 1.22798 1.24432 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 R1 1 -0.69259 -0.55852 0.12523 0.10483 0.09423 R7 D5 D58 R2 D29 1 0.09416 -0.09387 0.09090 -0.08765 0.08466 RFO step: Lambda0=7.251728095D-04 Lambda=-2.65896614D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.06835343 RMS(Int)= 0.00290885 Iteration 2 RMS(Cart)= 0.00304167 RMS(Int)= 0.00125208 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00125205 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62081 0.00099 0.00000 -0.00132 0.00001 2.62082 R2 2.68476 -0.00875 0.00000 -0.01721 -0.01675 2.66800 R3 2.07367 -0.00038 0.00000 0.00227 0.00227 2.07594 R4 4.24506 -0.01223 0.00000 -0.02662 -0.02604 4.21902 R5 2.81826 0.00072 0.00000 -0.00358 -0.00337 2.81489 R6 2.08818 0.00010 0.00000 -0.00506 -0.00506 2.08312 R7 2.61477 0.00379 0.00000 0.00902 0.00812 2.62289 R8 2.07484 -0.00039 0.00000 0.00138 0.00138 2.07622 R9 2.81815 0.00131 0.00000 -0.00351 -0.00358 2.81457 R10 4.39699 -0.01427 0.00000 -0.10895 -0.10989 4.28709 R11 2.08532 0.00030 0.00000 -0.00431 -0.00431 2.08102 R12 2.64848 0.00292 0.00000 0.00092 0.00080 2.64928 R13 2.82470 0.00088 0.00000 -0.00540 -0.00514 2.81957 R14 2.06710 -0.00023 0.00000 -0.00379 -0.00379 2.06331 R15 2.90271 -0.00417 0.00000 -0.00097 -0.00078 2.90193 R16 2.12239 0.00059 0.00000 0.00428 0.00428 2.12667 R17 2.11970 0.00006 0.00000 0.00099 0.00099 2.12068 R18 2.82175 0.00069 0.00000 -0.00414 -0.00411 2.81764 R19 2.06625 -0.00005 0.00000 -0.00331 -0.00331 2.06294 R20 2.12032 0.00024 0.00000 0.00133 0.00133 2.12165 R21 2.12055 0.00047 0.00000 0.00483 0.00483 2.12537 R22 2.65388 0.00678 0.00000 0.01512 0.01468 2.66855 R23 2.30282 0.00238 0.00000 0.00231 0.00231 2.30513 R24 2.65818 0.00416 0.00000 0.00668 0.00629 2.66447 R25 2.30157 0.00214 0.00000 0.00319 0.00319 2.30476 A1 2.02786 0.00225 0.00000 0.02673 0.02720 2.05506 A2 2.14031 -0.00148 0.00000 -0.01661 -0.01717 2.12314 A3 2.11081 -0.00081 0.00000 -0.01324 -0.01370 2.09711 A4 1.79696 -0.00667 0.00000 -0.12478 -0.12381 1.67315 A5 2.06370 0.00230 0.00000 0.02390 0.01829 2.08200 A6 2.05737 0.00206 0.00000 0.03587 0.03297 2.09034 A7 1.78507 -0.00293 0.00000 -0.01966 -0.02006 1.76501 A8 1.65985 0.00090 0.00000 0.01486 0.01582 1.67567 A9 2.00228 0.00086 0.00000 0.01903 0.01729 2.01957 A10 2.03420 0.00188 0.00000 0.02214 0.02040 2.05461 A11 2.10896 -0.00089 0.00000 -0.00973 -0.00911 2.09985 A12 2.13689 -0.00102 0.00000 -0.01478 -0.01408 2.12281 A13 2.05588 0.00142 0.00000 0.02145 0.01844 2.07432 A14 1.72852 -0.00514 0.00000 -0.08550 -0.08557 1.64295 A15 2.05755 0.00289 0.00000 0.03408 0.02899 2.08654 A16 1.72994 -0.00138 0.00000 0.01386 0.01499 1.74493 A17 2.00027 0.00136 0.00000 0.02391 0.02228 2.02256 A18 1.80335 -0.00287 0.00000 -0.05891 -0.05818 1.74517 A19 1.77707 0.00323 0.00000 0.05223 0.05237 1.82944 A20 1.77985 -0.00202 0.00000 -0.02061 -0.02058 1.75928 A21 1.77641 -0.00599 0.00000 -0.13121 -0.13173 1.64469 A22 1.86012 0.00034 0.00000 0.00587 0.00508 1.86520 A23 2.11654 0.00274 0.00000 0.06079 0.06130 2.17785 A24 2.08888 0.00052 0.00000 0.00906 0.00258 2.09146 A25 1.95629 0.00113 0.00000 0.01844 0.01779 1.97408 A26 1.87330 -0.00056 0.00000 -0.00993 -0.01011 1.86320 A27 1.92146 0.00026 0.00000 0.01060 0.01111 1.93258 A28 1.89753 -0.00061 0.00000 0.00269 0.00293 1.90046 A29 1.93141 0.00006 0.00000 -0.00987 -0.00995 1.92146 A30 1.88124 -0.00037 0.00000 -0.01329 -0.01337 1.86787 A31 1.91701 -0.00143 0.00000 -0.01808 -0.01859 1.89842 A32 1.72959 -0.00073 0.00000 0.01100 0.01084 1.74044 A33 1.68274 -0.00377 0.00000 -0.09326 -0.09105 1.59169 A34 1.86397 0.00079 0.00000 0.00494 0.00474 1.86871 A35 2.12852 0.00293 0.00000 0.05390 0.05066 2.17919 A36 2.08022 0.00030 0.00000 0.01232 0.00961 2.08983 A37 1.95164 0.00134 0.00000 0.02142 0.02107 1.97271 A38 1.91871 0.00065 0.00000 0.01124 0.01091 1.92962 A39 1.88090 -0.00120 0.00000 -0.01446 -0.01399 1.86692 A40 1.92205 0.00003 0.00000 -0.00627 -0.00613 1.91593 A41 1.90794 -0.00066 0.00000 -0.00238 -0.00257 1.90537 A42 1.88076 -0.00026 0.00000 -0.01097 -0.01102 1.86974 A43 1.88626 0.00019 0.00000 0.00401 0.00349 1.88974 A44 2.34709 0.00351 0.00000 0.01763 0.01789 2.36498 A45 2.04822 -0.00376 0.00000 -0.02167 -0.02140 2.02682 A46 1.86735 -0.00149 0.00000 0.00623 0.00489 1.87224 A47 1.88717 0.00111 0.00000 0.00551 0.00536 1.89253 A48 2.34458 0.00278 0.00000 0.01381 0.01389 2.35847 A49 2.05061 -0.00391 0.00000 -0.01937 -0.01930 2.03131 D1 1.20725 0.00041 0.00000 0.00164 0.00254 1.20979 D2 -0.74393 0.00741 0.00000 0.09836 0.09906 -0.64486 D3 3.00495 -0.00176 0.00000 -0.04224 -0.04340 2.96155 D4 -1.83664 0.00087 0.00000 0.03838 0.03931 -1.79733 D5 2.49537 0.00787 0.00000 0.13509 0.13584 2.63120 D6 -0.03894 -0.00130 0.00000 -0.00551 -0.00663 -0.04557 D7 0.00598 -0.00012 0.00000 0.00292 0.00342 0.00940 D8 -3.05272 0.00035 0.00000 0.03493 0.03533 -3.01739 D9 3.05164 -0.00061 0.00000 -0.03340 -0.03303 3.01861 D10 -0.00705 -0.00014 0.00000 -0.00139 -0.00112 -0.00818 D11 -1.03858 0.00015 0.00000 -0.00448 -0.00565 -1.04422 D12 -2.95880 -0.00059 0.00000 -0.02033 -0.02024 -2.97904 D13 1.15753 0.00203 0.00000 0.03011 0.02671 1.18424 D14 1.11099 -0.00127 0.00000 -0.03747 -0.03590 1.07509 D15 -0.80924 -0.00201 0.00000 -0.05332 -0.05048 -0.85972 D16 -2.97609 0.00061 0.00000 -0.00288 -0.00354 -2.97963 D17 -3.13560 -0.00073 0.00000 -0.01743 -0.01771 3.12988 D18 1.22736 -0.00146 0.00000 -0.03327 -0.03229 1.19507 D19 -0.93949 0.00116 0.00000 0.01716 0.01465 -0.92484 D20 0.69903 -0.00756 0.00000 -0.10331 -0.10398 0.59505 D21 2.83962 -0.00614 0.00000 -0.08865 -0.08898 2.75065 D22 -1.39823 -0.00678 0.00000 -0.10391 -0.10425 -1.50248 D23 -1.25874 0.00151 0.00000 0.05154 0.05120 -1.20754 D24 0.88185 0.00293 0.00000 0.06620 0.06620 0.94805 D25 2.92719 0.00229 0.00000 0.05095 0.05092 2.97811 D26 -3.03130 0.00172 0.00000 0.03861 0.03819 -2.99312 D27 -0.89071 0.00314 0.00000 0.05327 0.05319 -0.83752 D28 1.15463 0.00250 0.00000 0.03802 0.03791 1.19254 D29 0.74171 -0.00725 0.00000 -0.09545 -0.09620 0.64551 D30 -1.09752 -0.00304 0.00000 -0.06786 -0.06821 -1.16573 D31 -3.02396 0.00252 0.00000 0.04304 0.04411 -2.97985 D32 -2.48422 -0.00772 0.00000 -0.12772 -0.12827 -2.61249 D33 1.95974 -0.00351 0.00000 -0.10013 -0.10028 1.85946 D34 0.03330 0.00206 0.00000 0.01077 0.01205 0.04534 D35 -0.72512 0.00714 0.00000 0.08585 0.08623 -0.63890 D36 1.35717 0.00669 0.00000 0.09359 0.09371 1.45088 D37 -2.88296 0.00607 0.00000 0.07778 0.07791 -2.80505 D38 1.11328 0.00073 0.00000 0.00046 0.00009 1.11337 D39 -3.08762 0.00028 0.00000 0.00821 0.00758 -3.08004 D40 -1.04456 -0.00034 0.00000 -0.00761 -0.00822 -1.05278 D41 3.02062 -0.00286 0.00000 -0.05180 -0.05147 2.96916 D42 -1.18027 -0.00331 0.00000 -0.04405 -0.04398 -1.22424 D43 0.86279 -0.00393 0.00000 -0.05987 -0.05978 0.80301 D44 0.99801 0.00008 0.00000 0.02055 0.01890 1.01691 D45 2.94663 0.00018 0.00000 0.02530 0.02303 2.96967 D46 -1.22474 -0.00064 0.00000 0.01686 0.01367 -1.21107 D47 -1.10068 0.00041 0.00000 0.01799 0.01867 -1.08201 D48 0.84795 0.00050 0.00000 0.02274 0.02280 0.87074 D49 2.95975 -0.00031 0.00000 0.01430 0.01343 2.97319 D50 3.12082 0.00032 0.00000 0.00561 0.00768 3.12850 D51 -1.21373 0.00041 0.00000 0.01036 0.01181 -1.20193 D52 0.89808 -0.00040 0.00000 0.00193 0.00244 0.90052 D53 0.00972 0.00016 0.00000 0.00424 0.00329 0.01301 D54 -1.84955 0.00123 0.00000 -0.00302 -0.00339 -1.85294 D55 1.95414 -0.00419 0.00000 -0.10108 -0.10357 1.85058 D56 1.86797 -0.00074 0.00000 0.00307 0.00249 1.87046 D57 0.00870 0.00034 0.00000 -0.00419 -0.00419 0.00451 D58 -2.47079 -0.00508 0.00000 -0.10226 -0.10437 -2.57515 D59 -1.94129 0.00403 0.00000 0.10261 0.10311 -1.83818 D60 2.48262 0.00511 0.00000 0.09535 0.09643 2.57906 D61 0.00314 -0.00031 0.00000 -0.00272 -0.00375 -0.00061 D62 2.04483 0.00134 0.00000 0.01218 0.01183 2.05666 D63 -1.05037 0.00209 0.00000 0.01397 0.01384 -1.03653 D64 0.18856 -0.00153 0.00000 -0.03878 -0.03893 0.14963 D65 -2.90664 -0.00077 0.00000 -0.03698 -0.03691 -2.94355 D66 -2.29803 -0.00723 0.00000 -0.16014 -0.16041 -2.45844 D67 0.88996 -0.00647 0.00000 -0.15834 -0.15839 0.73156 D68 0.01949 0.00063 0.00000 0.01210 0.01148 0.03097 D69 -2.11920 -0.00115 0.00000 -0.01261 -0.01296 -2.13216 D70 2.10085 -0.00045 0.00000 0.00594 0.00552 2.10637 D71 -2.04852 0.00103 0.00000 0.01148 0.01122 -2.03730 D72 2.09597 -0.00075 0.00000 -0.01323 -0.01322 2.08275 D73 0.03283 -0.00005 0.00000 0.00532 0.00526 0.03809 D74 2.17174 0.00182 0.00000 0.03183 0.03145 2.20319 D75 0.03305 0.00004 0.00000 0.00712 0.00700 0.04005 D76 -2.03009 0.00074 0.00000 0.02567 0.02549 -2.00460 D77 -2.19391 0.00283 0.00000 0.06050 0.06113 -2.13279 D78 0.88256 0.00137 0.00000 0.05897 0.05971 0.94227 D79 -0.20360 0.00122 0.00000 0.04676 0.04671 -0.15689 D80 2.87287 -0.00024 0.00000 0.04522 0.04529 2.91817 D81 2.29764 0.00764 0.00000 0.16042 0.15939 2.45703 D82 -0.90908 0.00617 0.00000 0.15888 0.15798 -0.75110 D83 0.32170 -0.00263 0.00000 -0.07165 -0.07165 0.25006 D84 -2.76759 -0.00174 0.00000 -0.07191 -0.07202 -2.83961 D85 -0.31646 0.00272 0.00000 0.06888 0.06888 -0.24759 D86 2.78773 0.00229 0.00000 0.06831 0.06816 2.85589 Item Value Threshold Converged? Maximum Force 0.014275 0.000450 NO RMS Force 0.003331 0.000300 NO Maximum Displacement 0.372300 0.001800 NO RMS Displacement 0.068850 0.001200 NO Predicted change in Energy=-1.839655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864541 0.749291 -0.637446 2 6 0 1.231175 0.847659 0.592430 3 6 0 1.056562 0.559336 -1.779549 4 6 0 -0.317588 0.495423 -1.594888 5 6 0 0.576696 -1.284938 0.683180 6 6 0 -0.946421 1.373048 -0.568891 7 6 0 -0.237363 -1.458506 -0.444923 8 6 0 -0.077077 1.554015 0.683972 9 6 0 -1.646442 -1.524337 0.038134 10 8 0 -1.628143 -1.598203 1.448219 11 6 0 -0.328358 -1.249399 1.868857 12 8 0 -0.199632 -0.957787 3.046090 13 8 0 -2.748183 -1.471456 -0.482766 14 1 0 2.958444 0.690486 -0.719363 15 1 0 1.828140 0.824683 1.518849 16 1 0 1.516435 0.359485 -2.757144 17 1 0 -0.965045 0.196746 -2.434107 18 1 0 1.590883 -1.676216 0.785564 19 1 0 -1.102156 2.377255 -1.052419 20 1 0 -1.959931 0.985775 -0.282205 21 1 0 0.052332 -2.003159 -1.345564 22 1 0 -0.644596 1.216659 1.592066 23 1 0 0.149056 2.647087 0.821839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386876 0.000000 3 C 1.411847 2.395810 0.000000 4 C 2.396420 2.703164 1.387974 0.000000 5 C 2.746032 2.232610 3.113945 3.026387 0.000000 6 C 2.880153 2.523217 2.477853 1.489404 3.309449 7 C 3.054413 2.924227 2.743566 2.268632 1.401939 8 C 2.482661 1.489578 2.888505 2.524216 2.913258 9 C 4.237074 3.770184 3.866767 2.917540 2.327174 10 O 4.696762 3.858797 4.720286 3.919352 2.354726 11 C 3.883957 2.908446 4.301208 3.878408 1.492051 12 O 4.554489 3.365604 5.212147 4.864607 2.508596 13 O 5.121804 4.729655 4.503537 3.318617 3.528319 14 H 1.098541 2.174618 2.181365 3.396613 3.397375 15 H 2.157920 1.102337 3.397818 3.795776 2.591324 16 H 2.183174 3.396960 1.098688 2.175536 3.927221 17 H 3.397037 3.795655 2.155646 1.101226 3.780190 18 H 2.825408 2.556684 3.444269 3.744973 1.091859 19 H 3.409364 3.238770 2.914380 2.109766 4.386629 20 H 3.848208 3.311679 3.394571 2.158905 3.538726 21 H 3.370684 3.643165 2.786252 2.538092 2.215085 22 H 3.388942 2.157302 3.833249 3.283868 2.928415 23 H 2.945171 2.112239 3.456804 3.269248 3.957641 6 7 8 9 10 6 C 0.000000 7 C 2.921614 0.000000 8 C 1.535635 3.221084 0.000000 9 C 3.041932 1.491033 3.515148 0.000000 10 O 3.655381 2.353247 3.595325 1.412138 0.000000 11 C 3.633434 2.324991 3.053887 2.272550 1.409979 12 O 4.365613 3.526941 3.450184 3.385563 2.236955 13 O 3.368229 2.511139 4.201138 1.219822 2.235902 14 H 3.966926 3.860915 3.453899 5.165677 5.565365 15 H 3.515331 3.651802 2.204267 4.447824 4.221523 16 H 3.446943 3.424509 3.975860 4.622353 5.604105 17 H 2.205235 2.688166 3.514696 3.088431 4.328279 18 H 4.191714 2.214492 3.636867 3.325957 3.287450 19 H 1.125383 3.978692 2.177974 4.087539 4.725900 20 H 1.122217 2.994700 2.191240 2.549815 3.127522 21 H 3.605481 1.091661 4.097469 2.242704 3.285302 22 H 2.187530 3.386985 1.122729 3.306276 2.985214 23 H 2.181141 4.313919 1.124700 4.608556 4.644704 11 12 13 14 15 11 C 0.000000 12 O 1.219625 0.000000 13 O 3.381567 4.383126 0.000000 14 H 4.611410 5.183521 6.107010 0.000000 15 H 3.012442 3.101859 5.497404 2.511013 0.000000 16 H 5.233704 6.193352 5.168375 2.518235 4.312504 17 H 4.583908 5.652554 3.125734 4.310208 4.880784 18 H 2.244812 2.971879 4.525271 3.120306 2.616963 19 H 4.720725 5.360489 4.224511 4.409602 4.196253 20 H 3.505011 4.237173 2.588350 4.946586 4.197526 21 H 3.323490 4.521384 2.978257 4.011650 4.399437 22 H 2.501612 2.653375 3.994492 4.312941 2.504682 23 H 4.062853 4.250176 5.201768 3.754497 2.574160 16 17 18 19 20 16 H 0.000000 17 H 2.507704 0.000000 18 H 4.086612 4.517414 0.000000 19 H 3.719476 2.585050 5.202045 0.000000 20 H 4.313082 2.498609 4.564494 1.806993 0.000000 21 H 3.117409 2.656984 2.648723 4.539472 3.756815 22 H 4.931574 4.165690 3.743867 2.923978 2.301369 23 H 4.462283 4.224521 4.557535 2.269623 2.902877 21 22 23 21 H 0.000000 22 H 4.413910 0.000000 23 H 5.131450 1.808109 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.294255 -0.834789 -0.658275 2 6 0 1.311738 -1.392526 0.146096 3 6 0 2.383014 0.573433 -0.706708 4 6 0 1.488118 1.303598 0.063027 5 6 0 -0.412243 -0.737564 -1.112262 6 6 0 1.104123 0.784266 1.405102 7 6 0 -0.324636 0.661353 -1.140358 8 6 0 0.980570 -0.745832 1.446464 9 6 0 -1.408933 1.185509 -0.261301 10 8 0 -2.243731 0.106520 0.103430 11 6 0 -1.556895 -1.081829 -0.219250 12 8 0 -1.974022 -2.105792 0.295523 13 8 0 -1.683055 2.267196 0.231423 14 1 0 2.902124 -1.449676 -1.335919 15 1 0 1.098643 -2.472102 0.080870 16 1 0 3.065168 1.061999 -1.415994 17 1 0 1.425871 2.395492 -0.065779 18 1 0 -0.157393 -1.394468 -1.946339 19 1 0 1.912286 1.103967 2.120050 20 1 0 0.149067 1.257766 1.755868 21 1 0 0.008314 1.248556 -1.998298 22 1 0 -0.052243 -1.034668 1.778715 23 1 0 1.699962 -1.153967 2.208600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267036 0.8449533 0.6596335 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 467.5236118797 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 -0.009829 0.003290 -0.018600 Ang= -2.44 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) = -0.434087897641E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 -0.006117684 -0.003681291 -0.002090502 2 6 0.008481105 0.009735952 0.000320589 3 6 -0.001497121 -0.001206529 0.007428450 4 6 0.005688491 0.009804212 -0.007252058 5 6 -0.006094108 -0.005664871 -0.005543685 6 6 0.004991871 -0.004071289 0.009174647 7 6 0.000437615 -0.007275478 0.004614156 8 6 -0.006396429 -0.007333458 -0.006989601 9 6 0.001240317 0.003547407 -0.000619469 10 8 -0.002646008 0.008621361 0.000541619 11 6 0.001425645 0.002614363 -0.000959238 12 8 0.000677502 -0.003563165 0.000807738 13 8 0.000413610 -0.004451824 -0.000308914 14 1 -0.000090955 -0.002512212 0.000492284 15 1 -0.001141729 -0.001779609 0.001001541 16 1 0.000000217 -0.003136173 0.000851897 17 1 -0.001683994 -0.003896029 0.002079706 18 1 0.003238271 0.008000264 0.000136920 19 1 -0.000791809 -0.000002583 0.000235328 20 1 0.000168580 -0.000590713 0.000027396 21 1 -0.000036234 0.006771387 -0.004481587 22 1 0.000346135 0.000014835 0.000167405 23 1 -0.000613285 0.000055442 0.000365378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009804212 RMS 0.004226604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006785016 RMS 0.001721991 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08169 0.00139 0.00268 0.00283 0.00837 Eigenvalues --- 0.00942 0.00987 0.01412 0.01577 0.01858 Eigenvalues --- 0.02056 0.02169 0.02601 0.02731 0.02966 Eigenvalues --- 0.03164 0.03293 0.03468 0.03599 0.03633 Eigenvalues --- 0.03808 0.03908 0.04238 0.04375 0.04541 Eigenvalues --- 0.04742 0.05309 0.05726 0.05941 0.06435 Eigenvalues --- 0.07686 0.08443 0.09422 0.09523 0.10306 Eigenvalues --- 0.13027 0.13919 0.16470 0.16489 0.16955 Eigenvalues --- 0.19914 0.28191 0.29141 0.29571 0.30292 Eigenvalues --- 0.32037 0.32845 0.32899 0.32964 0.33732 Eigenvalues --- 0.34505 0.34781 0.35207 0.36482 0.36685 Eigenvalues --- 0.38005 0.39858 0.42624 0.50530 0.54548 Eigenvalues --- 0.70336 1.22795 1.24432 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 D5 1 -0.68899 -0.55391 0.13080 0.10908 -0.09781 D58 R1 R7 R2 D29 1 0.09529 0.09409 0.09383 -0.09087 0.08977 RFO step: Lambda0=9.818034462D-09 Lambda=-1.04848011D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05672194 RMS(Int)= 0.00144755 Iteration 2 RMS(Cart)= 0.00169372 RMS(Int)= 0.00065202 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00065202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62082 -0.00295 0.00000 -0.00617 -0.00554 2.61528 R2 2.66800 -0.00342 0.00000 -0.00925 -0.00883 2.65918 R3 2.07594 0.00001 0.00000 0.00185 0.00185 2.07779 R4 4.21902 -0.00435 0.00000 -0.06738 -0.06719 4.15183 R5 2.81489 -0.00071 0.00000 0.00227 0.00245 2.81735 R6 2.08312 0.00026 0.00000 0.00045 0.00045 2.08357 R7 2.62289 -0.00400 0.00000 -0.01513 -0.01536 2.60753 R8 2.07622 -0.00019 0.00000 0.00150 0.00150 2.07772 R9 2.81457 -0.00068 0.00000 0.00179 0.00151 2.81607 R10 4.28709 -0.00563 0.00000 -0.13441 -0.13478 4.15231 R11 2.08102 0.00046 0.00000 0.00111 0.00111 2.08213 R12 2.64928 -0.00377 0.00000 -0.01124 -0.01131 2.63797 R13 2.81957 -0.00025 0.00000 -0.00342 -0.00346 2.81611 R14 2.06331 0.00015 0.00000 0.00032 0.00032 2.06364 R15 2.90193 -0.00679 0.00000 -0.05284 -0.05297 2.84896 R16 2.12667 0.00001 0.00000 0.00216 0.00216 2.12883 R17 2.12068 0.00006 0.00000 0.00438 0.00438 2.12507 R18 2.81764 -0.00067 0.00000 -0.00314 -0.00297 2.81467 R19 2.06294 0.00031 0.00000 0.00050 0.00050 2.06345 R20 2.12165 -0.00004 0.00000 0.00392 0.00392 2.12558 R21 2.12537 -0.00002 0.00000 0.00276 0.00276 2.12813 R22 2.66855 -0.00011 0.00000 0.00110 0.00100 2.66955 R23 2.30513 -0.00043 0.00000 0.00102 0.00102 2.30615 R24 2.66447 0.00006 0.00000 -0.00213 -0.00239 2.66209 R25 2.30476 0.00000 0.00000 0.00176 0.00176 2.30652 A1 2.05506 0.00028 0.00000 0.01009 0.01027 2.06533 A2 2.12314 -0.00050 0.00000 -0.01006 -0.01021 2.11293 A3 2.09711 0.00018 0.00000 -0.00178 -0.00192 2.09518 A4 1.67315 -0.00237 0.00000 -0.06101 -0.06075 1.61239 A5 2.08200 0.00109 0.00000 0.01482 0.01179 2.09379 A6 2.09034 0.00059 0.00000 0.01847 0.01831 2.10865 A7 1.76501 -0.00245 0.00000 -0.04707 -0.04687 1.71814 A8 1.67567 0.00065 0.00000 0.03126 0.03144 1.70711 A9 2.01957 0.00022 0.00000 0.00204 0.00162 2.02119 A10 2.05461 0.00089 0.00000 0.00954 0.00879 2.06339 A11 2.09985 -0.00030 0.00000 -0.00412 -0.00394 2.09591 A12 2.12281 -0.00064 0.00000 -0.00797 -0.00770 2.11511 A13 2.07432 0.00093 0.00000 0.01850 0.01677 2.09109 A14 1.64295 -0.00140 0.00000 -0.02650 -0.02633 1.61662 A15 2.08654 0.00090 0.00000 0.02751 0.02643 2.11298 A16 1.74493 -0.00170 0.00000 -0.02220 -0.02164 1.72329 A17 2.02256 0.00031 0.00000 -0.00401 -0.00579 2.01676 A18 1.74517 -0.00145 0.00000 -0.03984 -0.03972 1.70545 A19 1.82944 0.00151 0.00000 0.04316 0.04348 1.87292 A20 1.75928 -0.00143 0.00000 -0.02820 -0.02808 1.73120 A21 1.64469 -0.00274 0.00000 -0.08195 -0.08205 1.56264 A22 1.86520 0.00035 0.00000 0.00595 0.00529 1.87049 A23 2.17785 0.00079 0.00000 0.02454 0.02485 2.20269 A24 2.09146 0.00045 0.00000 0.01064 0.00795 2.09941 A25 1.97408 0.00083 0.00000 0.01433 0.01399 1.98806 A26 1.86320 0.00029 0.00000 0.00297 0.00286 1.86605 A27 1.93258 -0.00081 0.00000 -0.01932 -0.01916 1.91341 A28 1.90046 -0.00093 0.00000 0.00186 0.00169 1.90215 A29 1.92146 0.00052 0.00000 0.00720 0.00756 1.92902 A30 1.86787 0.00005 0.00000 -0.00809 -0.00818 1.85968 A31 1.89842 -0.00084 0.00000 -0.01923 -0.01936 1.87906 A32 1.74044 -0.00079 0.00000 -0.00657 -0.00610 1.73434 A33 1.59169 -0.00150 0.00000 -0.04316 -0.04261 1.54908 A34 1.86871 0.00045 0.00000 0.00190 0.00094 1.86964 A35 2.17919 0.00093 0.00000 0.02419 0.02301 2.20220 A36 2.08983 0.00042 0.00000 0.01483 0.01393 2.10376 A37 1.97271 0.00048 0.00000 0.01566 0.01577 1.98848 A38 1.92962 -0.00056 0.00000 -0.01805 -0.01828 1.91133 A39 1.86692 0.00034 0.00000 0.00432 0.00429 1.87121 A40 1.91593 0.00072 0.00000 0.01028 0.01058 1.92650 A41 1.90537 -0.00092 0.00000 -0.00159 -0.00196 1.90340 A42 1.86974 -0.00012 0.00000 -0.01218 -0.01219 1.85755 A43 1.88974 0.00055 0.00000 0.00987 0.00853 1.89828 A44 2.36498 -0.00033 0.00000 -0.00637 -0.00575 2.35923 A45 2.02682 -0.00024 0.00000 -0.00273 -0.00211 2.02471 A46 1.87224 -0.00116 0.00000 0.00563 0.00302 1.87526 A47 1.89253 0.00040 0.00000 0.00883 0.00719 1.89972 A48 2.35847 -0.00002 0.00000 -0.00504 -0.00423 2.35424 A49 2.03131 -0.00039 0.00000 -0.00349 -0.00270 2.02861 D1 1.20979 -0.00009 0.00000 -0.01302 -0.01305 1.19674 D2 -0.64486 0.00396 0.00000 0.07590 0.07597 -0.56889 D3 2.96155 -0.00064 0.00000 -0.00918 -0.00977 2.95178 D4 -1.79733 0.00019 0.00000 0.00184 0.00201 -1.79532 D5 2.63120 0.00425 0.00000 0.09076 0.09104 2.72224 D6 -0.04557 -0.00035 0.00000 0.00569 0.00529 -0.04028 D7 0.00940 -0.00012 0.00000 -0.00370 -0.00351 0.00589 D8 -3.01739 0.00037 0.00000 0.02151 0.02190 -2.99549 D9 3.01861 -0.00045 0.00000 -0.01902 -0.01909 2.99952 D10 -0.00818 0.00003 0.00000 0.00619 0.00632 -0.00186 D11 -1.04422 0.00005 0.00000 -0.00194 -0.00309 -1.04731 D12 -2.97904 -0.00028 0.00000 -0.01148 -0.01128 -2.99032 D13 1.18424 0.00028 0.00000 0.00525 0.00313 1.18737 D14 1.07509 -0.00009 0.00000 -0.01564 -0.01461 1.06049 D15 -0.85972 -0.00042 0.00000 -0.02518 -0.02280 -0.88252 D16 -2.97963 0.00013 0.00000 -0.00845 -0.00840 -2.98802 D17 3.12988 -0.00023 0.00000 -0.01530 -0.01546 3.11443 D18 1.19507 -0.00056 0.00000 -0.02484 -0.02365 1.17142 D19 -0.92484 -0.00001 0.00000 -0.00811 -0.00925 -0.93408 D20 0.59505 -0.00382 0.00000 -0.06857 -0.06889 0.52616 D21 2.75065 -0.00295 0.00000 -0.05735 -0.05753 2.69312 D22 -1.50248 -0.00320 0.00000 -0.07888 -0.07902 -1.58150 D23 -1.20754 0.00017 0.00000 0.02865 0.02841 -1.17914 D24 0.94805 0.00104 0.00000 0.03988 0.03977 0.98783 D25 2.97811 0.00080 0.00000 0.01834 0.01827 2.99638 D26 -2.99312 0.00068 0.00000 0.01725 0.01689 -2.97623 D27 -0.83752 0.00155 0.00000 0.02848 0.02825 -0.80926 D28 1.19254 0.00130 0.00000 0.00694 0.00675 1.19929 D29 0.64551 -0.00382 0.00000 -0.06893 -0.06908 0.57643 D30 -1.16573 -0.00122 0.00000 -0.03154 -0.03155 -1.19728 D31 -2.97985 0.00113 0.00000 0.02509 0.02620 -2.95365 D32 -2.61249 -0.00428 0.00000 -0.09421 -0.09451 -2.70699 D33 1.85946 -0.00168 0.00000 -0.05682 -0.05698 1.80248 D34 0.04534 0.00066 0.00000 -0.00019 0.00077 0.04611 D35 -0.63890 0.00354 0.00000 0.06619 0.06650 -0.57240 D36 1.45088 0.00308 0.00000 0.07891 0.07896 1.52984 D37 -2.80505 0.00287 0.00000 0.06091 0.06105 -2.74400 D38 1.11337 0.00114 0.00000 0.02707 0.02697 1.14034 D39 -3.08004 0.00068 0.00000 0.03979 0.03943 -3.04061 D40 -1.05278 0.00048 0.00000 0.02179 0.02152 -1.03126 D41 2.96916 -0.00138 0.00000 -0.03275 -0.03208 2.93708 D42 -1.22424 -0.00185 0.00000 -0.02003 -0.01963 -1.24387 D43 0.80301 -0.00205 0.00000 -0.03803 -0.03753 0.76548 D44 1.01691 0.00010 0.00000 0.00478 0.00463 1.02154 D45 2.96967 -0.00001 0.00000 -0.00215 -0.00294 2.96673 D46 -1.21107 0.00000 0.00000 0.00308 0.00234 -1.20874 D47 -1.08201 -0.00020 0.00000 -0.00367 -0.00306 -1.08507 D48 0.87074 -0.00031 0.00000 -0.01060 -0.01063 0.86011 D49 2.97319 -0.00030 0.00000 -0.00537 -0.00535 2.96784 D50 3.12850 0.00040 0.00000 0.01903 0.01947 -3.13522 D51 -1.20193 0.00029 0.00000 0.01210 0.01189 -1.19003 D52 0.90052 0.00030 0.00000 0.01733 0.01717 0.91769 D53 0.01301 0.00006 0.00000 0.00381 0.00384 0.01685 D54 -1.85294 0.00112 0.00000 0.01859 0.01844 -1.83450 D55 1.85058 -0.00212 0.00000 -0.05632 -0.05687 1.79371 D56 1.87046 -0.00080 0.00000 -0.00822 -0.00798 1.86249 D57 0.00451 0.00025 0.00000 0.00657 0.00663 0.01114 D58 -2.57515 -0.00299 0.00000 -0.06835 -0.06869 -2.64384 D59 -1.83818 0.00206 0.00000 0.06478 0.06492 -1.77327 D60 2.57906 0.00311 0.00000 0.07956 0.07952 2.65857 D61 -0.00061 -0.00013 0.00000 0.00465 0.00421 0.00360 D62 2.05666 -0.00019 0.00000 -0.03484 -0.03508 2.02158 D63 -1.03653 0.00023 0.00000 -0.04285 -0.04285 -1.07938 D64 0.14963 -0.00139 0.00000 -0.07275 -0.07299 0.07665 D65 -2.94355 -0.00097 0.00000 -0.08076 -0.08076 -3.02431 D66 -2.45844 -0.00422 0.00000 -0.14692 -0.14734 -2.60578 D67 0.73156 -0.00380 0.00000 -0.15493 -0.15511 0.57645 D68 0.03097 0.00015 0.00000 -0.00129 -0.00147 0.02950 D69 -2.13216 -0.00001 0.00000 0.00322 0.00289 -2.12927 D70 2.10637 0.00026 0.00000 0.01295 0.01271 2.11908 D71 -2.03730 -0.00011 0.00000 -0.01515 -0.01507 -2.05237 D72 2.08275 -0.00027 0.00000 -0.01064 -0.01071 2.07204 D73 0.03809 0.00001 0.00000 -0.00091 -0.00089 0.03720 D74 2.20319 0.00009 0.00000 -0.01057 -0.01049 2.19270 D75 0.04005 -0.00007 0.00000 -0.00606 -0.00613 0.03392 D76 -2.00460 0.00020 0.00000 0.00367 0.00369 -2.00091 D77 -2.13279 0.00204 0.00000 0.08472 0.08497 -2.04781 D78 0.94227 0.00161 0.00000 0.10032 0.10050 1.04277 D79 -0.15689 0.00094 0.00000 0.06162 0.06168 -0.09520 D80 2.91817 0.00052 0.00000 0.07722 0.07722 2.99538 D81 2.45703 0.00418 0.00000 0.13584 0.13570 2.59273 D82 -0.75110 0.00375 0.00000 0.15144 0.15123 -0.59987 D83 0.25006 -0.00206 0.00000 -0.10760 -0.10757 0.14249 D84 -2.83961 -0.00172 0.00000 -0.11950 -0.11950 -2.95910 D85 -0.24759 0.00224 0.00000 0.11209 0.11198 -0.13560 D86 2.85589 0.00192 0.00000 0.11827 0.11801 2.97390 Item Value Threshold Converged? Maximum Force 0.006785 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.301916 0.001800 NO RMS Displacement 0.056495 0.001200 NO Predicted change in Energy=-6.972793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865868 0.709724 -0.618198 2 6 0 1.247029 0.862173 0.610258 3 6 0 1.057890 0.509922 -1.752833 4 6 0 -0.311154 0.483415 -1.582560 5 6 0 0.575938 -1.229736 0.634719 6 6 0 -0.943434 1.329241 -0.531132 7 6 0 -0.239034 -1.417599 -0.482967 8 6 0 -0.087590 1.521194 0.695063 9 6 0 -1.645744 -1.469702 0.003805 10 8 0 -1.639318 -1.438436 1.416111 11 6 0 -0.316933 -1.179331 1.826776 12 8 0 -0.157793 -0.937941 3.012593 13 8 0 -2.744939 -1.486466 -0.526071 14 1 0 2.957596 0.603426 -0.694161 15 1 0 1.832837 0.842529 1.544131 16 1 0 1.516827 0.248996 -2.717280 17 1 0 -0.979095 0.158355 -2.396308 18 1 0 1.614178 -1.552253 0.737514 19 1 0 -1.146533 2.334467 -0.997326 20 1 0 -1.943493 0.898342 -0.250435 21 1 0 0.045537 -1.916545 -1.411611 22 1 0 -0.628804 1.157108 1.611425 23 1 0 0.093493 2.622066 0.848425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383946 0.000000 3 C 1.407177 2.396676 0.000000 4 C 2.391785 2.716587 1.379847 0.000000 5 C 2.644849 2.197054 2.993174 2.939072 0.000000 6 C 2.878117 2.513773 2.483775 1.490202 3.196257 7 C 2.995731 2.932727 2.647623 2.197308 1.395956 8 C 2.489807 1.490875 2.885653 2.512874 2.830464 9 C 4.179498 3.764779 3.783428 2.848219 2.321961 10 O 4.586866 3.777989 4.594914 3.801258 2.358280 11 C 3.782995 2.844931 4.190145 3.793196 1.490222 12 O 4.471314 3.314385 5.126741 4.812401 2.505552 13 O 5.107963 4.768979 4.466769 3.304529 3.527260 14 H 1.099518 2.166680 2.176789 3.389452 3.286138 15 H 2.166655 1.102577 3.403108 3.808130 2.588650 16 H 2.177210 3.394302 1.099483 2.164268 3.782567 17 H 3.399927 3.806630 2.164941 1.101815 3.678593 18 H 2.649122 2.445496 3.280831 3.637800 1.092030 19 H 3.443558 3.237455 2.959601 2.113469 4.281824 20 H 3.831717 3.304774 3.378812 2.147383 3.414636 21 H 3.292477 3.640442 2.651232 2.432336 2.222723 22 H 3.375612 2.146642 3.818641 3.279681 2.846468 23 H 2.991546 2.117685 3.486798 3.263014 3.887776 6 7 8 9 10 6 C 0.000000 7 C 2.836130 0.000000 8 C 1.507604 3.169731 0.000000 9 C 2.934873 1.489461 3.442548 0.000000 10 O 3.454859 2.359603 3.418651 1.412667 0.000000 11 C 3.499310 2.323307 2.937040 2.274484 1.408717 12 O 4.279642 3.529251 3.379825 3.398467 2.234763 13 O 3.342702 2.507222 4.195079 1.220361 2.235348 14 H 3.971325 3.787822 3.470649 5.096642 5.454729 15 H 3.500184 3.675589 2.206704 4.451914 4.156326 16 H 3.463965 3.294350 3.979539 4.512215 5.467504 17 H 2.202527 2.586928 3.494093 2.975825 4.185711 18 H 4.056335 2.223084 3.513388 3.342490 3.325460 19 H 1.126528 3.894371 2.155680 3.965246 4.505809 20 H 1.124537 2.884933 2.174002 2.400193 2.886248 21 H 3.505486 1.091928 4.034086 2.250222 3.326160 22 H 2.172366 3.341784 1.124806 3.243261 2.792156 23 H 2.156338 4.266389 1.126158 4.525583 4.451132 11 12 13 14 15 11 C 0.000000 12 O 1.220555 0.000000 13 O 3.394913 4.417732 0.000000 14 H 4.500655 5.081485 6.075756 0.000000 15 H 2.964678 3.047795 5.537688 2.516388 0.000000 16 H 5.104042 6.086428 5.096654 2.508873 4.314135 17 H 4.479096 5.579661 3.053101 4.311952 4.888979 18 H 2.248279 2.948431 4.539040 2.915719 2.536420 19 H 4.583728 5.269318 4.168514 4.464559 4.190648 20 H 3.358158 4.148254 2.530929 4.929964 4.181417 21 H 3.340962 4.535702 2.959038 3.917280 4.420785 22 H 2.366978 2.564051 4.004423 4.299367 2.482572 23 H 3.946674 4.173777 5.179380 3.828520 2.583810 16 17 18 19 20 16 H 0.000000 17 H 2.518108 0.000000 18 H 3.897381 4.412719 0.000000 19 H 3.794854 2.592421 5.073243 0.000000 20 H 4.298929 2.466255 4.431533 1.804286 0.000000 21 H 2.925583 2.514897 2.685533 4.434384 3.637053 22 H 4.915901 4.145134 3.624270 2.908573 2.293880 23 H 4.513490 4.212910 4.444067 2.242137 2.885833 21 22 23 21 H 0.000000 22 H 4.363580 0.000000 23 H 5.070410 1.802771 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291132 -0.758815 -0.630588 2 6 0 1.346475 -1.376431 0.170336 3 6 0 2.321220 0.647628 -0.664593 4 6 0 1.410985 1.338688 0.108637 5 6 0 -0.309399 -0.708988 -1.110150 6 6 0 0.969798 0.774568 1.415474 7 6 0 -0.285565 0.686672 -1.126173 8 6 0 0.912817 -0.731712 1.442730 9 6 0 -1.406691 1.154329 -0.264276 10 8 0 -2.158726 0.032964 0.151192 11 6 0 -1.455398 -1.119592 -0.250584 12 8 0 -1.868340 -2.182602 0.184438 13 8 0 -1.769273 2.234006 0.174031 14 1 0 2.908050 -1.339748 -1.331210 15 1 0 1.165381 -2.461493 0.096026 16 1 0 2.962734 1.167832 -1.390343 17 1 0 1.272206 2.425144 -0.011157 18 1 0 0.049016 -1.369378 -1.902584 19 1 0 1.707185 1.127503 2.190563 20 1 0 -0.026702 1.212015 1.698688 21 1 0 0.092089 1.315614 -1.934948 22 1 0 -0.123879 -1.079795 1.705959 23 1 0 1.592382 -1.110712 2.256844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262355 0.8850745 0.6792146 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 471.0467070824 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 -0.006691 0.012342 -0.016842 Ang= -2.51 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) = -0.489899980369E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 0.000845248 0.000321858 -0.002417397 2 6 0.001694341 0.007029275 0.000465590 3 6 0.007009651 0.001253798 -0.000114993 4 6 -0.005729621 0.006591451 -0.003216941 5 6 0.001265207 -0.007707711 0.004805029 6 6 -0.005712461 -0.002045953 -0.007197410 7 6 -0.002963495 -0.008206815 -0.000751800 8 6 0.005459460 -0.000061505 0.008420096 9 6 -0.001603617 0.000642530 0.000698744 10 8 -0.000747375 0.004595988 -0.002195377 11 6 0.000838637 0.000689509 0.001475121 12 8 0.000418451 -0.002942277 0.000332456 13 8 0.000512717 -0.003440134 0.000063640 14 1 -0.000125866 -0.001158914 -0.000028831 15 1 -0.000428702 -0.000418612 -0.000144290 16 1 0.000333569 -0.001389156 0.000429139 17 1 -0.000100612 -0.000645985 -0.000173526 18 1 0.001079717 0.002148407 0.000106846 19 1 -0.000945279 0.000051457 -0.000530704 20 1 -0.000456654 0.001290025 0.000442121 21 1 -0.000290096 0.001569314 -0.001463122 22 1 -0.000730072 0.001557871 0.000197709 23 1 0.000376852 0.000275580 0.000797899 ------------------------------------------------------------------- Cartesian Forces: Max 0.008420096 RMS 0.003004841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010266252 RMS 0.001507118 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08169 0.00132 0.00223 0.00283 0.00379 Eigenvalues --- 0.00876 0.00986 0.01324 0.01581 0.01851 Eigenvalues --- 0.02030 0.02154 0.02631 0.02697 0.02919 Eigenvalues --- 0.03143 0.03216 0.03466 0.03623 0.03751 Eigenvalues --- 0.03787 0.04026 0.04247 0.04386 0.04501 Eigenvalues --- 0.04699 0.05376 0.05909 0.06183 0.06424 Eigenvalues --- 0.07591 0.08533 0.09386 0.09437 0.10218 Eigenvalues --- 0.12910 0.13890 0.16325 0.16867 0.16983 Eigenvalues --- 0.19949 0.27900 0.29104 0.29495 0.30354 Eigenvalues --- 0.31980 0.32860 0.32899 0.32964 0.33712 Eigenvalues --- 0.34494 0.34736 0.35203 0.36476 0.36682 Eigenvalues --- 0.38001 0.39823 0.42673 0.50342 0.54519 Eigenvalues --- 0.70212 1.22784 1.24422 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 D81 1 -0.65660 -0.53844 0.13327 0.12684 -0.11431 D5 D82 D66 D58 D60 1 -0.11383 -0.11130 0.10998 0.10858 -0.10362 RFO step: Lambda0=7.127976566D-04 Lambda=-5.30943618D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07631511 RMS(Int)= 0.00387765 Iteration 2 RMS(Cart)= 0.00438531 RMS(Int)= 0.00078137 Iteration 3 RMS(Cart)= 0.00001720 RMS(Int)= 0.00078113 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61528 0.00273 0.00000 0.02905 0.02944 2.64472 R2 2.65918 -0.00031 0.00000 -0.03349 -0.03302 2.62615 R3 2.07779 -0.00001 0.00000 -0.00055 -0.00055 2.07724 R4 4.15183 0.00649 0.00000 0.00325 0.00312 4.15495 R5 2.81735 0.00110 0.00000 -0.00872 -0.00907 2.80827 R6 2.08357 -0.00034 0.00000 -0.00021 -0.00021 2.08335 R7 2.60753 0.00681 0.00000 0.05543 0.05548 2.66302 R8 2.07772 0.00009 0.00000 -0.00103 -0.00103 2.07669 R9 2.81607 0.00145 0.00000 -0.00306 -0.00274 2.81333 R10 4.15231 0.00658 0.00000 -0.18883 -0.18896 3.96335 R11 2.08213 0.00038 0.00000 0.00166 0.00166 2.08379 R12 2.63797 0.00561 0.00000 0.05441 0.05426 2.69223 R13 2.81611 0.00025 0.00000 -0.01087 -0.01092 2.80519 R14 2.06364 0.00040 0.00000 0.00169 0.00169 2.06533 R15 2.84896 0.01027 0.00000 0.08682 0.08678 2.93574 R16 2.12883 0.00044 0.00000 -0.00226 -0.00226 2.12656 R17 2.12507 0.00002 0.00000 -0.00488 -0.00488 2.12019 R18 2.81467 0.00045 0.00000 -0.00378 -0.00358 2.81110 R19 2.06345 0.00045 0.00000 0.00453 0.00453 2.06798 R20 2.12558 0.00001 0.00000 -0.00599 -0.00599 2.11958 R21 2.12813 0.00044 0.00000 -0.00039 -0.00039 2.12774 R22 2.66955 -0.00052 0.00000 -0.01306 -0.01320 2.65636 R23 2.30615 -0.00044 0.00000 0.00160 0.00160 2.30775 R24 2.66209 0.00144 0.00000 -0.00179 -0.00209 2.66000 R25 2.30652 -0.00020 0.00000 0.00150 0.00150 2.30802 A1 2.06533 0.00098 0.00000 -0.00364 -0.00368 2.06165 A2 2.11293 -0.00035 0.00000 -0.00939 -0.00936 2.10356 A3 2.09518 -0.00067 0.00000 0.01263 0.01265 2.10783 A4 1.61239 -0.00142 0.00000 -0.05243 -0.05238 1.56001 A5 2.09379 0.00056 0.00000 0.01465 0.01488 2.10867 A6 2.10865 -0.00003 0.00000 -0.01503 -0.01513 2.09352 A7 1.71814 0.00190 0.00000 0.04928 0.04945 1.76759 A8 1.70711 -0.00052 0.00000 0.00510 0.00425 1.71136 A9 2.02119 -0.00049 0.00000 0.00036 0.00018 2.02137 A10 2.06339 0.00030 0.00000 -0.00178 -0.00223 2.06116 A11 2.09591 -0.00048 0.00000 0.01201 0.01210 2.10801 A12 2.11511 0.00011 0.00000 -0.01305 -0.01294 2.10217 A13 2.09109 -0.00026 0.00000 -0.00016 -0.00031 2.09078 A14 1.61662 -0.00180 0.00000 -0.01923 -0.01991 1.59671 A15 2.11298 0.00039 0.00000 -0.02523 -0.02558 2.08739 A16 1.72329 0.00215 0.00000 0.07472 0.07509 1.79837 A17 2.01676 -0.00001 0.00000 0.01704 0.01724 2.03400 A18 1.70545 -0.00057 0.00000 -0.03257 -0.03384 1.67161 A19 1.87292 -0.00018 0.00000 -0.01540 -0.01568 1.85724 A20 1.73120 0.00150 0.00000 0.06531 0.06612 1.79732 A21 1.56264 -0.00102 0.00000 -0.03029 -0.03127 1.53137 A22 1.87049 -0.00055 0.00000 -0.01004 -0.01145 1.85903 A23 2.20269 0.00041 0.00000 -0.00808 -0.00770 2.19499 A24 2.09941 0.00011 0.00000 0.01324 0.01418 2.11359 A25 1.98806 -0.00105 0.00000 -0.01724 -0.01690 1.97117 A26 1.86605 -0.00018 0.00000 0.01093 0.01087 1.87692 A27 1.91341 0.00131 0.00000 0.03065 0.03020 1.94361 A28 1.90215 0.00082 0.00000 0.00550 0.00521 1.90736 A29 1.92902 -0.00021 0.00000 -0.02407 -0.02368 1.90534 A30 1.85968 -0.00069 0.00000 -0.00401 -0.00428 1.85540 A31 1.87906 -0.00042 0.00000 0.01430 0.01407 1.89313 A32 1.73434 0.00136 0.00000 0.05029 0.05041 1.78474 A33 1.54908 -0.00060 0.00000 -0.02653 -0.02643 1.52265 A34 1.86964 -0.00015 0.00000 -0.00296 -0.00494 1.86470 A35 2.20220 0.00021 0.00000 -0.00678 -0.00629 2.19591 A36 2.10376 -0.00015 0.00000 -0.00600 -0.00515 2.09861 A37 1.98848 -0.00056 0.00000 -0.01696 -0.01740 1.97107 A38 1.91133 0.00126 0.00000 0.03598 0.03613 1.94746 A39 1.87121 -0.00052 0.00000 0.00454 0.00448 1.87568 A40 1.92650 -0.00040 0.00000 -0.01786 -0.01737 1.90913 A41 1.90340 0.00084 0.00000 0.00167 0.00165 1.90505 A42 1.85755 -0.00063 0.00000 -0.00636 -0.00670 1.85086 A43 1.89828 -0.00043 0.00000 0.00978 0.00596 1.90423 A44 2.35923 0.00012 0.00000 -0.00651 -0.00556 2.35367 A45 2.02471 0.00032 0.00000 -0.00053 0.00040 2.02511 A46 1.87526 0.00201 0.00000 0.01719 0.01168 1.88694 A47 1.89972 -0.00065 0.00000 0.01358 0.00955 1.90927 A48 2.35424 0.00039 0.00000 0.00077 0.00207 2.35630 A49 2.02861 0.00027 0.00000 -0.01246 -0.01118 2.01743 D1 1.19674 0.00114 0.00000 0.01081 0.01070 1.20745 D2 -0.56889 -0.00031 0.00000 -0.01764 -0.01756 -0.58645 D3 2.95178 -0.00035 0.00000 -0.01772 -0.01741 2.93436 D4 -1.79532 0.00153 0.00000 0.01277 0.01255 -1.78276 D5 2.72224 0.00008 0.00000 -0.01568 -0.01571 2.70653 D6 -0.04028 0.00004 0.00000 -0.01577 -0.01557 -0.05585 D7 0.00589 -0.00006 0.00000 -0.01897 -0.01918 -0.01329 D8 -2.99549 0.00045 0.00000 0.00457 0.00463 -2.99086 D9 2.99952 -0.00043 0.00000 -0.02283 -0.02298 2.97654 D10 -0.00186 0.00009 0.00000 0.00070 0.00082 -0.00104 D11 -1.04731 -0.00034 0.00000 -0.02167 -0.02213 -1.06944 D12 -2.99032 -0.00028 0.00000 -0.03217 -0.03107 -3.02139 D13 1.18737 -0.00034 0.00000 -0.04573 -0.04485 1.14252 D14 1.06049 0.00021 0.00000 -0.01033 -0.01195 1.04853 D15 -0.88252 0.00027 0.00000 -0.02084 -0.02090 -0.90342 D16 -2.98802 0.00022 0.00000 -0.03439 -0.03467 -3.02270 D17 3.11443 0.00002 0.00000 0.00274 0.00179 3.11621 D18 1.17142 0.00008 0.00000 -0.00777 -0.00716 1.16426 D19 -0.93408 0.00003 0.00000 -0.02132 -0.02093 -0.95502 D20 0.52616 0.00006 0.00000 0.02457 0.02454 0.55070 D21 2.69312 0.00011 0.00000 0.01665 0.01667 2.70979 D22 -1.58150 -0.00027 0.00000 0.02988 0.03017 -1.55133 D23 -1.17914 0.00046 0.00000 0.05325 0.05271 -1.12642 D24 0.98783 0.00051 0.00000 0.04534 0.04484 1.03267 D25 2.99638 0.00012 0.00000 0.05857 0.05834 3.05473 D26 -2.97623 0.00018 0.00000 0.02119 0.02101 -2.95522 D27 -0.80926 0.00022 0.00000 0.01328 0.01313 -0.79613 D28 1.19929 -0.00016 0.00000 0.02651 0.02664 1.22593 D29 0.57643 0.00025 0.00000 0.04104 0.04094 0.61737 D30 -1.19728 -0.00114 0.00000 -0.03450 -0.03464 -1.23192 D31 -2.95365 0.00060 0.00000 0.01986 0.02006 -2.93360 D32 -2.70699 -0.00033 0.00000 0.01935 0.01933 -2.68767 D33 1.80248 -0.00171 0.00000 -0.05618 -0.05626 1.74623 D34 0.04611 0.00002 0.00000 -0.00182 -0.00156 0.04455 D35 -0.57240 0.00040 0.00000 -0.02359 -0.02330 -0.59570 D36 1.52984 0.00067 0.00000 -0.01970 -0.01972 1.51012 D37 -2.74400 0.00042 0.00000 -0.00312 -0.00289 -2.74689 D38 1.14034 -0.00049 0.00000 -0.00137 -0.00127 1.13907 D39 -3.04061 -0.00023 0.00000 0.00252 0.00231 -3.03830 D40 -1.03126 -0.00047 0.00000 0.01910 0.01914 -1.01212 D41 2.93708 -0.00002 0.00000 0.00535 0.00604 2.94312 D42 -1.24387 0.00025 0.00000 0.00924 0.00962 -1.23425 D43 0.76548 0.00000 0.00000 0.02582 0.02645 0.79192 D44 1.02154 -0.00031 0.00000 0.01219 0.01201 1.03355 D45 2.96673 -0.00005 0.00000 0.03374 0.03295 2.99967 D46 -1.20874 -0.00022 0.00000 0.02656 0.02601 -1.18273 D47 -1.08507 0.00002 0.00000 0.00550 0.00543 -1.07964 D48 0.86011 0.00028 0.00000 0.02706 0.02637 0.88648 D49 2.96784 0.00011 0.00000 0.01988 0.01943 2.98727 D50 -3.13522 -0.00033 0.00000 -0.02162 -0.02091 3.12706 D51 -1.19003 -0.00007 0.00000 -0.00007 0.00003 -1.19000 D52 0.91769 -0.00024 0.00000 -0.00725 -0.00691 0.91078 D53 0.01685 -0.00019 0.00000 -0.00010 -0.00050 0.01634 D54 -1.83450 -0.00148 0.00000 -0.06145 -0.06151 -1.89601 D55 1.79371 -0.00123 0.00000 -0.02693 -0.02717 1.76654 D56 1.86249 0.00120 0.00000 0.06292 0.06258 1.92507 D57 0.01114 -0.00009 0.00000 0.00156 0.00157 0.01271 D58 -2.64384 0.00016 0.00000 0.03608 0.03592 -2.60792 D59 -1.77327 0.00111 0.00000 0.05671 0.05659 -1.71668 D60 2.65857 -0.00018 0.00000 -0.00465 -0.00442 2.65415 D61 0.00360 0.00008 0.00000 0.02987 0.02993 0.03352 D62 2.02158 -0.00064 0.00000 -0.10021 -0.09988 1.92170 D63 -1.07938 -0.00103 0.00000 -0.16223 -0.16235 -1.24173 D64 0.07665 -0.00088 0.00000 -0.10633 -0.10557 -0.02893 D65 -3.02431 -0.00127 0.00000 -0.16835 -0.16805 3.09083 D66 -2.60578 -0.00092 0.00000 -0.09388 -0.09299 -2.69877 D67 0.57645 -0.00131 0.00000 -0.15590 -0.15546 0.42099 D68 0.02950 0.00008 0.00000 -0.00189 -0.00174 0.02776 D69 -2.12927 -0.00086 0.00000 -0.02291 -0.02304 -2.15231 D70 2.11908 -0.00036 0.00000 -0.00597 -0.00615 2.11293 D71 -2.05237 0.00040 0.00000 -0.00852 -0.00824 -2.06061 D72 2.07204 -0.00054 0.00000 -0.02955 -0.02954 2.04250 D73 0.03720 -0.00004 0.00000 -0.01261 -0.01264 0.02456 D74 2.19270 0.00087 0.00000 0.00690 0.00732 2.20002 D75 0.03392 -0.00007 0.00000 -0.01412 -0.01398 0.01995 D76 -2.00091 0.00043 0.00000 0.00282 0.00292 -1.99800 D77 -2.04781 0.00094 0.00000 0.06838 0.06802 -1.97979 D78 1.04277 0.00143 0.00000 0.14096 0.14084 1.18362 D79 -0.09520 0.00097 0.00000 0.10308 0.10259 0.00739 D80 2.99538 0.00147 0.00000 0.17567 0.17541 -3.11239 D81 2.59273 0.00086 0.00000 0.07057 0.07017 2.66289 D82 -0.59987 0.00135 0.00000 0.14316 0.14298 -0.45689 D83 0.14249 -0.00133 0.00000 -0.16789 -0.16805 -0.02557 D84 -2.95910 -0.00171 0.00000 -0.22455 -0.22526 3.09882 D85 -0.13560 0.00128 0.00000 0.16853 0.16934 0.03374 D86 2.97390 0.00159 0.00000 0.21772 0.21855 -3.09073 Item Value Threshold Converged? Maximum Force 0.010266 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 0.536935 0.001800 NO RMS Displacement 0.077229 0.001200 NO Predicted change in Energy=-3.560373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863460 0.682889 -0.608387 2 6 0 1.237680 0.901992 0.624114 3 6 0 1.060232 0.465496 -1.721416 4 6 0 -0.337352 0.462164 -1.540821 5 6 0 0.578282 -1.195478 0.635253 6 6 0 -0.957097 1.382131 -0.547866 7 6 0 -0.254425 -1.361727 -0.508703 8 6 0 -0.063346 1.616008 0.701118 9 6 0 -1.648377 -1.505930 -0.009741 10 8 0 -1.646283 -1.417833 1.393178 11 6 0 -0.314386 -1.258037 1.819651 12 8 0 -0.148447 -1.222075 3.029142 13 8 0 -2.735436 -1.694589 -0.533246 14 1 0 2.952270 0.542788 -0.664636 15 1 0 1.830385 0.882506 1.553494 16 1 0 1.498787 0.150476 -2.678545 17 1 0 -0.990540 0.100806 -2.352423 18 1 0 1.630912 -1.480870 0.705993 19 1 0 -1.139102 2.365415 -1.064000 20 1 0 -1.962211 1.009228 -0.217000 21 1 0 0.042637 -1.823366 -1.455380 22 1 0 -0.633955 1.335303 1.625064 23 1 0 0.159643 2.715650 0.795093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399523 0.000000 3 C 1.389701 2.392390 0.000000 4 C 2.400360 2.713139 1.409208 0.000000 5 C 2.593565 2.198706 2.923182 2.884694 0.000000 6 C 2.906569 2.533993 2.507400 1.488753 3.225093 7 C 2.945475 2.938380 2.556900 2.097313 1.424667 8 C 2.509601 1.486075 2.907710 2.536283 2.884524 9 C 4.181184 3.811717 3.762036 2.817159 2.338890 10 O 4.553855 3.780251 4.535730 3.722371 2.360632 11 C 3.795467 2.916152 4.171246 3.775234 1.484442 12 O 4.572557 3.495307 5.184265 4.874107 2.501910 13 O 5.177633 4.885424 4.526014 3.378993 3.548975 14 H 1.099227 2.174793 2.168540 3.405263 3.216690 15 H 2.171330 1.102464 3.389996 3.801389 2.594021 16 H 2.168410 3.397133 1.098938 2.182424 3.693261 17 H 3.394966 3.803503 2.176427 1.102692 3.614935 18 H 2.542347 2.416479 3.163279 3.563372 1.092924 19 H 3.471866 3.261967 2.979758 2.119558 4.303118 20 H 3.859461 3.310329 3.419660 2.166091 3.470038 21 H 3.211558 3.630427 2.518961 2.318478 2.247644 22 H 3.413360 2.166258 3.850423 3.297449 2.975583 23 H 3.000811 2.116779 3.493862 3.283550 3.936715 6 7 8 9 10 6 C 0.000000 7 C 2.832674 0.000000 8 C 1.553528 3.219796 0.000000 9 C 3.018003 1.487569 3.572694 0.000000 10 O 3.475979 2.357450 3.491250 1.405684 0.000000 11 C 3.603984 2.331433 3.094231 2.277644 1.407610 12 O 4.497865 3.542187 3.671737 3.400761 2.226705 13 O 3.553718 2.503360 4.429872 1.221207 2.230237 14 H 4.000161 3.732879 3.480090 5.078591 5.406045 15 H 3.526386 3.692651 2.202451 4.500013 4.171868 16 H 3.476800 3.173125 4.001271 4.446441 5.378661 17 H 2.213445 2.465800 3.532653 2.915906 4.094605 18 H 4.057922 2.245925 3.530041 3.356582 3.349060 19 H 1.125330 3.870735 2.198750 4.044519 4.539595 20 H 1.121955 2.936503 2.194723 2.543122 2.929694 21 H 3.478256 1.094328 4.060913 2.247257 3.336344 22 H 2.197325 3.459909 1.121635 3.431362 2.942505 23 H 2.197480 4.300737 1.125952 4.662449 4.550248 11 12 13 14 15 11 C 0.000000 12 O 1.221351 0.000000 13 O 3.404142 4.427910 0.000000 14 H 4.481706 5.135483 6.113355 0.000000 15 H 3.041841 3.243851 5.642926 2.508812 0.000000 16 H 5.050274 6.097128 5.092663 2.514428 4.307665 17 H 4.439576 5.605388 3.094755 4.311580 4.881071 18 H 2.252570 2.937706 4.543829 2.778453 2.518649 19 H 4.703722 5.532205 4.394726 4.496753 4.227073 20 H 3.464645 4.336576 2.829932 4.956820 4.187420 21 H 3.342587 4.528687 2.929949 3.832744 4.423924 22 H 2.620190 2.957589 4.272560 4.328026 2.506614 23 H 4.130933 4.537794 5.440236 3.827650 2.593640 16 17 18 19 20 16 H 0.000000 17 H 2.511090 0.000000 18 H 3.759501 4.327542 0.000000 19 H 3.804099 2.609704 5.059621 0.000000 20 H 4.333032 2.515831 4.468001 1.798378 0.000000 21 H 2.740905 2.361055 2.703970 4.369848 3.684643 22 H 4.947065 4.179896 3.728960 2.923588 2.294294 23 H 4.521016 4.250551 4.447848 2.294696 2.904904 21 22 23 21 H 0.000000 22 H 4.463642 0.000000 23 H 5.067641 1.795552 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.272863 -0.721187 -0.725111 2 6 0 1.415629 -1.360802 0.177501 3 6 0 2.252004 0.667401 -0.776647 4 6 0 1.357003 1.349633 0.071527 5 6 0 -0.301078 -0.731029 -1.043406 6 6 0 1.073042 0.814394 1.431405 7 6 0 -0.290247 0.693586 -1.048693 8 6 0 1.085703 -0.738127 1.485876 9 6 0 -1.437729 1.136365 -0.211978 10 8 0 -2.107492 0.005266 0.286001 11 6 0 -1.465137 -1.141104 -0.218558 12 8 0 -1.974114 -2.208504 0.086890 13 8 0 -1.908130 2.218891 0.101399 14 1 0 2.835626 -1.303133 -1.468708 15 1 0 1.260616 -2.450323 0.111620 16 1 0 2.798472 1.209323 -1.561095 17 1 0 1.174207 2.426128 -0.082338 18 1 0 0.082795 -1.375673 -1.838113 19 1 0 1.861693 1.217065 2.125848 20 1 0 0.089614 1.188652 1.820743 21 1 0 0.076644 1.328191 -1.861233 22 1 0 0.102077 -1.104818 1.880947 23 1 0 1.863818 -1.075420 2.226510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2135993 0.8588116 0.6642414 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 468.6729485394 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.000828 -0.014400 -0.007822 Ang= 1.88 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) = -0.476257356111E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 -0.001431211 0.004725122 -0.001519167 2 6 -0.002800522 -0.009242258 0.002287340 3 6 -0.003854989 0.005254232 -0.000520626 4 6 0.005114772 -0.005724659 0.003803185 5 6 -0.003272591 0.005476400 -0.004495208 6 6 0.011605792 0.003285062 0.014058712 7 6 0.003779019 0.005806736 0.000797662 8 6 -0.009946239 -0.001952646 -0.016979858 9 6 -0.001041918 -0.001344506 -0.000745753 10 8 -0.002545312 0.000354891 0.000611546 11 6 0.003082406 0.001213380 0.002341995 12 8 0.000727058 0.001271171 -0.000579073 13 8 0.000855490 0.001204170 -0.000369907 14 1 0.000107316 -0.000118695 0.000031534 15 1 -0.000035613 0.000011904 0.000036081 16 1 -0.000203528 -0.000008749 -0.000166605 17 1 -0.000942539 0.003091350 -0.001118157 18 1 -0.001670039 -0.002127259 0.000833117 19 1 0.001056739 -0.000044998 0.001131885 20 1 0.000651220 -0.002140873 -0.000635974 21 1 0.000145389 -0.005805344 0.002539199 22 1 0.001181110 -0.002710676 -0.000026363 23 1 -0.000561809 -0.000473754 -0.001315564 ------------------------------------------------------------------- Cartesian Forces: Max 0.016979858 RMS 0.004162513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019396060 RMS 0.002376269 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08343 -0.00348 0.00145 0.00290 0.00475 Eigenvalues --- 0.00877 0.00987 0.01400 0.01677 0.01961 Eigenvalues --- 0.02046 0.02178 0.02650 0.02715 0.03075 Eigenvalues --- 0.03148 0.03390 0.03624 0.03713 0.03774 Eigenvalues --- 0.03815 0.04140 0.04246 0.04391 0.04611 Eigenvalues --- 0.04720 0.05478 0.05917 0.06432 0.06528 Eigenvalues --- 0.07688 0.08621 0.09391 0.09426 0.10240 Eigenvalues --- 0.12946 0.13915 0.16327 0.16971 0.18020 Eigenvalues --- 0.20365 0.27159 0.29110 0.29548 0.30405 Eigenvalues --- 0.31758 0.32882 0.32899 0.32965 0.33671 Eigenvalues --- 0.34488 0.34607 0.35201 0.36483 0.36688 Eigenvalues --- 0.38009 0.39849 0.42789 0.49836 0.54620 Eigenvalues --- 0.70076 1.22754 1.24408 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 D5 1 -0.66468 -0.53663 0.13405 0.12598 -0.11344 D58 D81 D29 D35 D60 1 0.11085 -0.10590 0.10496 -0.10182 -0.10148 RFO step: Lambda0=1.996091914D-04 Lambda=-9.64515558D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.07678023 RMS(Int)= 0.00439664 Iteration 2 RMS(Cart)= 0.00546882 RMS(Int)= 0.00079494 Iteration 3 RMS(Cart)= 0.00004214 RMS(Int)= 0.00079418 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64472 -0.00061 0.00000 0.00583 0.00637 2.65109 R2 2.62615 -0.00146 0.00000 0.00324 0.00357 2.62973 R3 2.07724 0.00012 0.00000 -0.00026 -0.00026 2.07698 R4 4.15495 -0.00639 0.00000 -0.13535 -0.13538 4.01957 R5 2.80827 -0.00281 0.00000 0.00760 0.00738 2.81565 R6 2.08335 0.00001 0.00000 0.00178 0.00178 2.08513 R7 2.66302 -0.00470 0.00000 0.00098 0.00076 2.66377 R8 2.07669 0.00007 0.00000 -0.00042 -0.00042 2.07627 R9 2.81333 -0.00272 0.00000 0.00445 0.00448 2.81782 R10 3.96335 0.00018 0.00000 0.15050 0.15046 4.11381 R11 2.08379 0.00037 0.00000 0.00345 0.00345 2.08724 R12 2.69223 -0.00607 0.00000 -0.01507 -0.01512 2.67711 R13 2.80519 -0.00045 0.00000 -0.00254 -0.00280 2.80239 R14 2.06533 -0.00100 0.00000 0.00042 0.00042 2.06575 R15 2.93574 -0.01940 0.00000 -0.06581 -0.06605 2.86969 R16 2.12656 -0.00073 0.00000 0.00129 0.00129 2.12785 R17 2.12019 -0.00006 0.00000 0.00260 0.00260 2.12278 R18 2.81110 0.00049 0.00000 -0.00150 -0.00123 2.80987 R19 2.06798 0.00029 0.00000 0.00371 0.00371 2.07169 R20 2.11958 0.00006 0.00000 0.00289 0.00289 2.12247 R21 2.12774 -0.00068 0.00000 0.00072 0.00072 2.12846 R22 2.65636 0.00179 0.00000 0.00238 0.00249 2.65885 R23 2.30775 -0.00079 0.00000 0.00064 0.00064 2.30839 R24 2.66000 0.00262 0.00000 -0.00222 -0.00240 2.65760 R25 2.30802 -0.00044 0.00000 0.00069 0.00069 2.30871 A1 2.06165 -0.00113 0.00000 -0.00663 -0.00676 2.05490 A2 2.10356 0.00054 0.00000 -0.00013 -0.00009 2.10347 A3 2.10783 0.00053 0.00000 0.00712 0.00720 2.11503 A4 1.56001 0.00613 0.00000 0.08463 0.08470 1.64471 A5 2.10867 -0.00221 0.00000 -0.01539 -0.01488 2.09379 A6 2.09352 0.00049 0.00000 0.00507 0.00416 2.09768 A7 1.76759 -0.00523 0.00000 -0.03746 -0.03766 1.72994 A8 1.71136 -0.00043 0.00000 -0.00740 -0.00784 1.70352 A9 2.02137 0.00147 0.00000 -0.00470 -0.00524 2.01613 A10 2.06116 -0.00117 0.00000 -0.00377 -0.00470 2.05646 A11 2.10801 0.00076 0.00000 0.00433 0.00470 2.11271 A12 2.10217 0.00034 0.00000 -0.00330 -0.00289 2.09928 A13 2.09078 -0.00091 0.00000 -0.00770 -0.00676 2.08402 A14 1.59671 0.00600 0.00000 0.06153 0.06034 1.65705 A15 2.08739 0.00019 0.00000 0.01699 0.01503 2.10243 A16 1.79837 -0.00611 0.00000 -0.08223 -0.08158 1.71680 A17 2.03400 0.00008 0.00000 -0.01774 -0.01706 2.01695 A18 1.67161 0.00169 0.00000 0.04380 0.04242 1.71403 A19 1.85724 0.00071 0.00000 0.04537 0.04535 1.90259 A20 1.79732 -0.00395 0.00000 -0.05977 -0.05875 1.73857 A21 1.53137 0.00210 0.00000 0.01116 0.01018 1.54155 A22 1.85903 0.00201 0.00000 0.00974 0.00905 1.86808 A23 2.19499 -0.00098 0.00000 0.00073 0.00071 2.19570 A24 2.11359 -0.00078 0.00000 -0.01191 -0.01141 2.10218 A25 1.97117 0.00230 0.00000 0.00870 0.00838 1.97954 A26 1.87692 0.00032 0.00000 -0.00053 -0.00059 1.87633 A27 1.94361 -0.00232 0.00000 -0.01552 -0.01531 1.92830 A28 1.90736 -0.00179 0.00000 -0.00276 -0.00254 1.90482 A29 1.90534 0.00035 0.00000 0.00948 0.00951 1.91484 A30 1.85540 0.00106 0.00000 0.00004 -0.00005 1.85535 A31 1.89313 -0.00107 0.00000 -0.04686 -0.04716 1.84597 A32 1.78474 -0.00231 0.00000 -0.01784 -0.01819 1.76655 A33 1.52265 0.00380 0.00000 0.09152 0.09179 1.61443 A34 1.86470 0.00070 0.00000 -0.00620 -0.00823 1.85647 A35 2.19591 -0.00107 0.00000 -0.00988 -0.00897 2.18694 A36 2.09861 -0.00012 0.00000 -0.00195 -0.00176 2.09685 A37 1.97107 0.00242 0.00000 0.00846 0.00788 1.97895 A38 1.94746 -0.00279 0.00000 -0.02103 -0.02100 1.92646 A39 1.87568 0.00051 0.00000 0.00214 0.00244 1.87813 A40 1.90913 0.00049 0.00000 0.01327 0.01349 1.92262 A41 1.90505 -0.00200 0.00000 -0.00738 -0.00718 1.89787 A42 1.85086 0.00128 0.00000 0.00411 0.00400 1.85486 A43 1.90423 -0.00029 0.00000 0.00221 -0.00089 1.90334 A44 2.35367 -0.00064 0.00000 -0.00302 -0.00191 2.35176 A45 2.02511 0.00095 0.00000 0.00001 0.00112 2.02623 A46 1.88694 -0.00150 0.00000 -0.00434 -0.00902 1.87793 A47 1.90927 -0.00093 0.00000 -0.00683 -0.01059 1.89869 A48 2.35630 -0.00059 0.00000 -0.00189 -0.00047 2.35583 A49 2.01743 0.00152 0.00000 0.00796 0.00943 2.02686 D1 1.20745 -0.00241 0.00000 -0.00888 -0.00931 1.19814 D2 -0.58645 0.00025 0.00000 -0.01466 -0.01430 -0.60074 D3 2.93436 0.00070 0.00000 0.03218 0.03245 2.96682 D4 -1.78276 -0.00195 0.00000 -0.01215 -0.01256 -1.79533 D5 2.70653 0.00070 0.00000 -0.01793 -0.01755 2.68898 D6 -0.05585 0.00116 0.00000 0.02892 0.02920 -0.02665 D7 -0.01329 0.00005 0.00000 -0.00764 -0.00752 -0.02080 D8 -2.99086 0.00051 0.00000 0.01149 0.01159 -2.97927 D9 2.97654 -0.00041 0.00000 -0.00503 -0.00491 2.97163 D10 -0.00104 0.00005 0.00000 0.01410 0.01420 0.01316 D11 -1.06944 0.00163 0.00000 0.01858 0.01785 -1.05158 D12 -3.02139 0.00076 0.00000 0.01569 0.01721 -3.00417 D13 1.14252 0.00142 0.00000 0.03087 0.03144 1.17396 D14 1.04853 0.00018 0.00000 0.01793 0.01652 1.06506 D15 -0.90342 -0.00068 0.00000 0.01503 0.01588 -0.88753 D16 -3.02270 -0.00003 0.00000 0.03021 0.03010 -2.99259 D17 3.11621 0.00019 0.00000 0.00064 -0.00059 3.11562 D18 1.16426 -0.00067 0.00000 -0.00225 -0.00123 1.16303 D19 -0.95502 -0.00001 0.00000 0.01293 0.01299 -0.94203 D20 0.55070 0.00066 0.00000 0.03827 0.03826 0.58896 D21 2.70979 0.00098 0.00000 0.04600 0.04574 2.75553 D22 -1.55133 0.00132 0.00000 0.04084 0.04071 -1.51063 D23 -1.12642 -0.00283 0.00000 -0.03545 -0.03525 -1.16167 D24 1.03267 -0.00251 0.00000 -0.02771 -0.02776 1.00490 D25 3.05473 -0.00217 0.00000 -0.03288 -0.03280 3.02193 D26 -2.95522 0.00006 0.00000 -0.00458 -0.00431 -2.95953 D27 -0.79613 0.00039 0.00000 0.00315 0.00317 -0.79296 D28 1.22593 0.00073 0.00000 -0.00201 -0.00186 1.22407 D29 0.61737 -0.00005 0.00000 0.01052 0.01052 0.62790 D30 -1.23192 0.00364 0.00000 0.07094 0.07094 -1.16098 D31 -2.93360 -0.00179 0.00000 -0.01681 -0.01699 -2.95059 D32 -2.68767 -0.00047 0.00000 -0.00780 -0.00769 -2.69536 D33 1.74623 0.00322 0.00000 0.05262 0.05273 1.79895 D34 0.04455 -0.00220 0.00000 -0.03513 -0.03520 0.00935 D35 -0.59570 -0.00114 0.00000 0.00648 0.00636 -0.58933 D36 1.51012 -0.00174 0.00000 0.00806 0.00798 1.51810 D37 -2.74689 -0.00154 0.00000 -0.00065 -0.00063 -2.74752 D38 1.13907 0.00197 0.00000 0.02681 0.02625 1.16533 D39 -3.03830 0.00137 0.00000 0.02839 0.02787 -3.01043 D40 -1.01212 0.00157 0.00000 0.01968 0.01926 -0.99286 D41 2.94312 0.00051 0.00000 0.02514 0.02535 2.96847 D42 -1.23425 -0.00009 0.00000 0.02671 0.02697 -1.20728 D43 0.79192 0.00011 0.00000 0.01801 0.01836 0.81028 D44 1.03355 -0.00031 0.00000 -0.02368 -0.02557 1.00798 D45 2.99967 -0.00097 0.00000 -0.05626 -0.05851 2.94116 D46 -1.18273 -0.00041 0.00000 -0.03907 -0.04042 -1.22314 D47 -1.07964 -0.00004 0.00000 -0.01929 -0.01933 -1.09897 D48 0.88648 -0.00070 0.00000 -0.05187 -0.05227 0.83421 D49 2.98727 -0.00014 0.00000 -0.03469 -0.03418 2.95309 D50 3.12706 0.00082 0.00000 0.00543 0.00628 3.13334 D51 -1.19000 0.00016 0.00000 -0.02715 -0.02666 -1.21667 D52 0.91078 0.00072 0.00000 -0.00996 -0.00857 0.90221 D53 0.01634 0.00012 0.00000 0.00369 0.00331 0.01965 D54 -1.89601 0.00291 0.00000 0.04755 0.04691 -1.84910 D55 1.76654 0.00378 0.00000 0.08262 0.08223 1.84877 D56 1.92507 -0.00318 0.00000 -0.04043 -0.04011 1.88496 D57 0.01271 -0.00039 0.00000 0.00344 0.00349 0.01620 D58 -2.60792 0.00048 0.00000 0.03850 0.03881 -2.56911 D59 -1.71668 -0.00276 0.00000 -0.04644 -0.04644 -1.76311 D60 2.65415 0.00003 0.00000 -0.00258 -0.00284 2.65132 D61 0.03352 0.00090 0.00000 0.03249 0.03249 0.06601 D62 1.92170 0.00014 0.00000 -0.06984 -0.07011 1.85159 D63 -1.24173 0.00058 0.00000 -0.11740 -0.11791 -1.35964 D64 -0.02893 0.00024 0.00000 -0.09899 -0.09899 -0.12791 D65 3.09083 0.00068 0.00000 -0.14655 -0.14679 2.94404 D66 -2.69877 -0.00003 0.00000 -0.09731 -0.09685 -2.79561 D67 0.42099 0.00041 0.00000 -0.14487 -0.14465 0.27634 D68 0.02776 -0.00026 0.00000 -0.03049 -0.03078 -0.00302 D69 -2.15231 0.00126 0.00000 -0.01927 -0.01937 -2.17168 D70 2.11293 0.00057 0.00000 -0.02743 -0.02760 2.08533 D71 -2.06061 -0.00091 0.00000 -0.03353 -0.03368 -2.09429 D72 2.04250 0.00060 0.00000 -0.02231 -0.02227 2.02023 D73 0.02456 -0.00009 0.00000 -0.03047 -0.03051 -0.00595 D74 2.20002 -0.00138 0.00000 -0.03732 -0.03751 2.16251 D75 0.01995 0.00014 0.00000 -0.02611 -0.02610 -0.00616 D76 -1.99800 -0.00055 0.00000 -0.03427 -0.03434 -2.03233 D77 -1.97979 0.00235 0.00000 0.15505 0.15528 -1.82451 D78 1.18362 0.00123 0.00000 0.20399 0.20415 1.38776 D79 0.00739 0.00044 0.00000 0.09316 0.09321 0.10060 D80 -3.11239 -0.00068 0.00000 0.14210 0.14208 -2.97031 D81 2.66289 -0.00073 0.00000 0.05771 0.05765 2.72054 D82 -0.45689 -0.00186 0.00000 0.10665 0.10652 -0.35037 D83 -0.02557 -0.00026 0.00000 -0.15541 -0.15546 -0.18103 D84 3.09882 0.00061 0.00000 -0.19406 -0.19413 2.90469 D85 0.03374 -0.00003 0.00000 0.15793 0.15701 0.19075 D86 -3.09073 -0.00035 0.00000 0.19531 0.19474 -2.89599 Item Value Threshold Converged? Maximum Force 0.019396 0.000450 NO RMS Force 0.002376 0.000300 NO Maximum Displacement 0.504767 0.001800 NO RMS Displacement 0.076769 0.001200 NO Predicted change in Energy=-6.554600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887490 0.710299 -0.628081 2 6 0 1.239101 0.831521 0.610067 3 6 0 1.095612 0.545655 -1.760489 4 6 0 -0.301566 0.486206 -1.583417 5 6 0 0.558382 -1.183592 0.628857 6 6 0 -0.943235 1.330224 -0.534918 7 6 0 -0.272891 -1.400387 -0.497607 8 6 0 -0.076339 1.525925 0.696450 9 6 0 -1.667117 -1.459850 0.015741 10 8 0 -1.664753 -1.150722 1.388362 11 6 0 -0.325860 -1.135185 1.818375 12 8 0 -0.148765 -1.147448 3.027125 13 8 0 -2.747781 -1.766681 -0.464049 14 1 0 2.980489 0.606031 -0.677929 15 1 0 1.821168 0.797760 1.546850 16 1 0 1.542021 0.294751 -2.732572 17 1 0 -0.958929 0.178885 -2.416119 18 1 0 1.600014 -1.500816 0.725503 19 1 0 -1.162381 2.334111 -0.995449 20 1 0 -1.935515 0.897547 -0.234853 21 1 0 0.008618 -1.966685 -1.393102 22 1 0 -0.631447 1.199095 1.616524 23 1 0 0.127013 2.626301 0.824671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402895 0.000000 3 C 1.391591 2.392039 0.000000 4 C 2.398927 2.702642 1.409608 0.000000 5 C 2.633106 2.127066 2.997980 2.902050 0.000000 6 C 2.899308 2.514415 2.504889 1.491125 3.150951 7 C 3.023122 2.914528 2.693464 2.176933 1.416664 8 C 2.505245 1.489980 2.893260 2.515857 2.783688 9 C 4.214177 3.748294 3.848339 2.865165 2.324882 10 O 4.488639 3.601028 4.518028 3.656403 2.349523 11 C 3.780196 2.788735 4.201675 3.768512 1.482963 12 O 4.578001 3.418282 5.228414 4.893799 2.500610 13 O 5.258144 4.878484 4.668974 3.508910 3.530602 14 H 1.099092 2.177662 2.174475 3.406780 3.282840 15 H 2.177699 1.103405 3.395362 3.794949 2.522518 16 H 2.172766 3.398988 1.098717 2.180831 3.801611 17 H 3.403172 3.796719 2.187581 1.104520 3.664759 18 H 2.608422 2.362918 3.259236 3.591013 1.093147 19 H 3.474685 3.256159 2.980335 2.121664 4.239531 20 H 3.847734 3.285793 3.411616 2.158151 3.361050 21 H 3.358819 3.654687 2.761952 2.479739 2.236917 22 H 3.409138 2.155694 3.848888 3.294944 2.840489 23 H 2.980072 2.122270 3.456925 3.250011 3.839233 6 7 8 9 10 6 C 0.000000 7 C 2.811937 0.000000 8 C 1.518576 3.166656 0.000000 9 C 2.934577 1.486919 3.450912 0.000000 10 O 3.220976 2.357221 3.188455 1.407001 0.000000 11 C 3.463723 2.331718 2.898703 2.270213 1.406339 12 O 4.411144 3.535975 3.547423 3.386949 2.232438 13 O 3.585001 2.502075 4.395977 1.221547 2.232438 14 H 3.992557 3.826579 3.475532 5.133155 5.379035 15 H 3.501314 3.660156 2.203165 4.428231 3.996668 16 H 3.475397 3.341028 3.986611 4.574977 5.418015 17 H 2.205616 2.577875 3.504507 3.016774 4.091469 18 H 4.008935 2.239164 3.460082 3.343589 3.349725 19 H 1.126012 3.871113 2.166835 3.958712 4.251940 20 H 1.123329 2.848484 2.172261 2.385824 2.627460 21 H 3.537246 1.096290 4.070844 2.247178 3.347015 22 H 2.177868 3.369781 1.123165 3.271866 2.577096 23 H 2.161881 4.257060 1.126331 4.535406 4.218303 11 12 13 14 15 11 C 0.000000 12 O 1.221716 0.000000 13 O 3.387322 4.396206 0.000000 14 H 4.493919 5.156970 6.203917 0.000000 15 H 2.901677 3.139376 5.612074 2.516034 0.000000 16 H 5.122969 6.173556 5.272390 2.527379 4.317915 17 H 4.478671 5.660780 3.285696 4.326982 4.880274 18 H 2.244336 2.912140 4.515422 2.883424 2.450913 19 H 4.544599 5.415696 4.428586 4.500050 4.210133 20 H 3.307376 4.244406 2.794713 4.944532 4.158977 21 H 3.334194 4.498258 2.915626 3.995292 4.423891 22 H 2.362835 2.780115 4.195651 4.319991 2.486211 23 H 3.916800 4.378132 5.405880 3.805473 2.595239 16 17 18 19 20 16 H 0.000000 17 H 2.523553 0.000000 18 H 3.896884 4.386271 0.000000 19 H 3.806622 2.589342 5.029828 0.000000 20 H 4.323797 2.495619 4.378858 1.799988 0.000000 21 H 3.042958 2.566355 2.690365 4.475065 3.650345 22 H 4.945345 4.172563 3.614258 2.896990 2.284540 23 H 4.482449 4.203788 4.383226 2.249610 2.892266 21 22 23 21 H 0.000000 22 H 4.414713 0.000000 23 H 5.101770 1.799781 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330468 -0.706774 -0.655464 2 6 0 1.361412 -1.339479 0.137460 3 6 0 2.358489 0.684535 -0.656929 4 6 0 1.395709 1.362872 0.117610 5 6 0 -0.270353 -0.697274 -1.066420 6 6 0 0.967200 0.784820 1.423631 7 6 0 -0.300438 0.718942 -1.085501 8 6 0 0.950257 -0.733618 1.435122 9 6 0 -1.439512 1.125547 -0.220566 10 8 0 -1.978335 -0.018076 0.397050 11 6 0 -1.398239 -1.144281 -0.213638 12 8 0 -1.940026 -2.216299 0.009592 13 8 0 -2.015031 2.179264 0.004457 14 1 0 2.945715 -1.289083 -1.355743 15 1 0 1.192140 -2.425924 0.045326 16 1 0 2.987981 1.237916 -1.367343 17 1 0 1.259170 2.453772 0.011506 18 1 0 0.108205 -1.339717 -1.865751 19 1 0 1.686089 1.151933 2.208697 20 1 0 -0.044455 1.177242 1.714195 21 1 0 -0.000134 1.347652 -1.931901 22 1 0 -0.065114 -1.107092 1.736846 23 1 0 1.667583 -1.097552 2.223547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359038 0.8691864 0.6701281 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 470.5539014343 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.004920 0.013837 -0.004330 Ang= -1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.479359149085E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 -0.003939872 0.002067241 -0.001277967 2 6 -0.001881400 -0.005791155 0.001705578 3 6 -0.008989611 -0.004108174 0.003776428 4 6 0.005659168 -0.006301201 0.002481639 5 6 0.009386851 0.005308813 -0.001365148 6 6 -0.000092628 -0.000127292 -0.002747393 7 6 0.002339194 0.006822222 -0.006744483 8 6 0.002415559 0.003665738 -0.000351116 9 6 -0.002953252 -0.003053975 -0.004807787 10 8 -0.005273377 -0.004644896 0.004134521 11 6 0.001005411 -0.002082405 0.005917289 12 8 0.000152676 0.003634530 -0.001934075 13 8 0.001047602 0.003885423 -0.000208435 14 1 -0.000151159 -0.000018643 -0.000384909 15 1 0.000450209 0.000639994 -0.000621151 16 1 0.000215137 0.000652624 -0.000088513 17 1 0.002147943 -0.000067402 0.001218181 18 1 -0.000529552 -0.004129788 0.000068888 19 1 -0.000070682 0.000037012 -0.000334837 20 1 -0.000652070 -0.000072410 -0.000647538 21 1 -0.000573956 0.003194264 0.001191397 22 1 -0.000199338 0.000412088 0.000424077 23 1 0.000487147 0.000077391 0.000595354 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386851 RMS 0.003217033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009945055 RMS 0.001668128 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 --- -0.08268 0.00143 0.00241 0.00464 0.00698 Eigenvalues --- 0.00879 0.01002 0.01410 0.01679 0.01989 Eigenvalues --- 0.02105 0.02176 0.02657 0.02766 0.03104 Eigenvalues --- 0.03165 0.03428 0.03626 0.03753 0.03800 Eigenvalues --- 0.03866 0.04180 0.04242 0.04346 0.04687 Eigenvalues --- 0.05061 0.05760 0.05925 0.06429 0.06756 Eigenvalues --- 0.07809 0.08687 0.09397 0.09416 0.10248 Eigenvalues --- 0.12892 0.13902 0.16306 0.16916 0.18538 Eigenvalues --- 0.20843 0.26315 0.29127 0.29614 0.30494 Eigenvalues --- 0.31402 0.32884 0.32899 0.32965 0.33629 Eigenvalues --- 0.34464 0.34535 0.35188 0.36623 0.36699 Eigenvalues --- 0.38025 0.39833 0.42788 0.49084 0.54722 Eigenvalues --- 0.70060 1.22712 1.24385 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 D58 1 -0.64796 -0.55146 0.13211 0.12612 0.11505 D5 D29 D81 D35 D60 1 -0.11436 0.10625 -0.10211 -0.10205 -0.10071 RFO step: Lambda0=4.305736253D-04 Lambda=-4.27613134D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03487347 RMS(Int)= 0.00144190 Iteration 2 RMS(Cart)= 0.00189791 RMS(Int)= 0.00036915 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00036913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65109 -0.00225 0.00000 -0.01162 -0.01151 2.63958 R2 2.62973 -0.00249 0.00000 0.00726 0.00733 2.63705 R3 2.07698 -0.00013 0.00000 0.00039 0.00039 2.07738 R4 4.01957 -0.00223 0.00000 0.10803 0.10812 4.12769 R5 2.81565 0.00022 0.00000 0.00043 0.00035 2.81600 R6 2.08513 -0.00031 0.00000 -0.00251 -0.00251 2.08262 R7 2.66377 -0.00995 0.00000 -0.02679 -0.02684 2.63693 R8 2.07627 0.00002 0.00000 0.00127 0.00127 2.07755 R9 2.81782 -0.00096 0.00000 -0.00141 -0.00146 2.81636 R10 4.11381 -0.00819 0.00000 -0.03390 -0.03392 4.07988 R11 2.08724 -0.00218 0.00000 -0.00329 -0.00329 2.08395 R12 2.67711 0.00297 0.00000 -0.00825 -0.00817 2.66894 R13 2.80239 0.00449 0.00000 0.00908 0.00899 2.81138 R14 2.06575 0.00070 0.00000 -0.00084 -0.00084 2.06491 R15 2.86969 0.00256 0.00000 0.00111 0.00094 2.87063 R16 2.12785 0.00018 0.00000 0.00030 0.00030 2.12815 R17 2.12278 0.00043 0.00000 0.00114 0.00114 2.12392 R18 2.80987 0.00243 0.00000 0.00429 0.00437 2.81424 R19 2.07169 -0.00277 0.00000 -0.00589 -0.00589 2.06580 R20 2.12247 0.00033 0.00000 0.00108 0.00108 2.12355 R21 2.12846 0.00023 0.00000 0.00037 0.00037 2.12883 R22 2.65885 0.00447 0.00000 0.00376 0.00383 2.66268 R23 2.30839 -0.00182 0.00000 -0.00174 -0.00174 2.30665 R24 2.65760 0.00479 0.00000 0.00759 0.00756 2.66516 R25 2.30871 -0.00193 0.00000 -0.00212 -0.00212 2.30658 A1 2.05490 0.00065 0.00000 0.00570 0.00564 2.06053 A2 2.10347 0.00005 0.00000 0.00291 0.00287 2.10634 A3 2.11503 -0.00075 0.00000 -0.01060 -0.01060 2.10443 A4 1.64471 -0.00273 0.00000 -0.02599 -0.02610 1.61861 A5 2.09379 -0.00170 0.00000 -0.00409 -0.00403 2.08976 A6 2.09768 0.00108 0.00000 0.00445 0.00428 2.10196 A7 1.72994 0.00372 0.00000 0.00866 0.00854 1.73848 A8 1.70352 0.00006 0.00000 -0.00293 -0.00284 1.70068 A9 2.01613 0.00024 0.00000 0.00821 0.00810 2.02424 A10 2.05646 0.00181 0.00000 0.00364 0.00341 2.05987 A11 2.11271 -0.00109 0.00000 -0.00970 -0.00965 2.10305 A12 2.09928 -0.00057 0.00000 0.00800 0.00810 2.10739 A13 2.08402 0.00023 0.00000 0.00420 0.00436 2.08838 A14 1.65705 -0.00201 0.00000 -0.02478 -0.02500 1.63205 A15 2.10243 -0.00051 0.00000 -0.00152 -0.00171 2.10072 A16 1.71680 0.00318 0.00000 0.02216 0.02220 1.73900 A17 2.01695 0.00009 0.00000 0.00290 0.00284 2.01978 A18 1.71403 -0.00061 0.00000 -0.00971 -0.00967 1.70436 A19 1.90259 -0.00241 0.00000 -0.03738 -0.03727 1.86532 A20 1.73857 0.00076 0.00000 0.00370 0.00396 1.74253 A21 1.54155 0.00192 0.00000 0.02972 0.02949 1.57104 A22 1.86808 0.00008 0.00000 0.00044 -0.00051 1.86757 A23 2.19570 -0.00023 0.00000 -0.00168 -0.00109 2.19461 A24 2.10218 -0.00004 0.00000 0.00235 0.00259 2.10477 A25 1.97954 -0.00039 0.00000 0.00122 0.00116 1.98070 A26 1.87633 -0.00037 0.00000 -0.00201 -0.00198 1.87435 A27 1.92830 0.00006 0.00000 -0.00622 -0.00622 1.92207 A28 1.90482 0.00055 0.00000 0.00014 0.00021 1.90503 A29 1.91484 0.00034 0.00000 0.00711 0.00709 1.92193 A30 1.85535 -0.00019 0.00000 -0.00049 -0.00052 1.85483 A31 1.84597 0.00178 0.00000 0.03604 0.03617 1.88213 A32 1.76655 -0.00011 0.00000 -0.02068 -0.02066 1.74589 A33 1.61443 -0.00208 0.00000 -0.04160 -0.04190 1.57253 A34 1.85647 0.00046 0.00000 0.00877 0.00821 1.86467 A35 2.18694 0.00022 0.00000 0.01009 0.01065 2.19759 A36 2.09685 -0.00036 0.00000 -0.00325 -0.00381 2.09304 A37 1.97895 -0.00143 0.00000 0.00275 0.00265 1.98160 A38 1.92646 0.00044 0.00000 0.00019 0.00024 1.92671 A39 1.87813 0.00017 0.00000 -0.00754 -0.00753 1.87059 A40 1.92262 0.00028 0.00000 -0.00126 -0.00132 1.92130 A41 1.89787 0.00106 0.00000 0.00713 0.00726 1.90514 A42 1.85486 -0.00045 0.00000 -0.00157 -0.00159 1.85327 A43 1.90334 0.00062 0.00000 0.00261 0.00086 1.90420 A44 2.35176 -0.00026 0.00000 -0.00015 0.00042 2.35218 A45 2.02623 -0.00034 0.00000 -0.00034 0.00024 2.02646 A46 1.87793 -0.00068 0.00000 0.00692 0.00446 1.88239 A47 1.89869 -0.00012 0.00000 0.00623 0.00424 1.90293 A48 2.35583 -0.00028 0.00000 -0.00335 -0.00265 2.35318 A49 2.02686 0.00044 0.00000 -0.00083 -0.00012 2.02673 D1 1.19814 0.00080 0.00000 -0.00133 -0.00133 1.19680 D2 -0.60074 -0.00154 0.00000 0.00520 0.00519 -0.59556 D3 2.96682 -0.00058 0.00000 -0.01971 -0.01975 2.94706 D4 -1.79533 0.00125 0.00000 0.01453 0.01461 -1.78071 D5 2.68898 -0.00109 0.00000 0.02106 0.02114 2.71011 D6 -0.02665 -0.00012 0.00000 -0.00386 -0.00381 -0.03045 D7 -0.02080 0.00089 0.00000 0.01317 0.01321 -0.00759 D8 -2.97927 0.00001 0.00000 0.00036 0.00050 -2.97877 D9 2.97163 0.00050 0.00000 -0.00157 -0.00151 2.97011 D10 0.01316 -0.00038 0.00000 -0.01439 -0.01423 -0.00107 D11 -1.05158 0.00081 0.00000 0.00607 0.00593 -1.04565 D12 -3.00417 0.00116 0.00000 0.01596 0.01649 -2.98768 D13 1.17396 0.00081 0.00000 0.00799 0.00788 1.18183 D14 1.06506 -0.00089 0.00000 -0.00260 -0.00273 1.06232 D15 -0.88753 -0.00054 0.00000 0.00729 0.00782 -0.87971 D16 -2.99259 -0.00090 0.00000 -0.00068 -0.00079 -2.99338 D17 3.11562 0.00025 0.00000 0.00723 0.00699 3.12261 D18 1.16303 0.00060 0.00000 0.01712 0.01755 1.18058 D19 -0.94203 0.00024 0.00000 0.00915 0.00893 -0.93309 D20 0.58896 0.00018 0.00000 -0.01664 -0.01656 0.57239 D21 2.75553 -0.00018 0.00000 -0.01611 -0.01614 2.73939 D22 -1.51063 -0.00038 0.00000 -0.02212 -0.02213 -1.53275 D23 -1.16167 0.00158 0.00000 0.00993 0.01015 -1.15152 D24 1.00490 0.00123 0.00000 0.01046 0.01058 1.01548 D25 3.02193 0.00102 0.00000 0.00445 0.00459 3.02652 D26 -2.95953 -0.00052 0.00000 0.00645 0.00657 -2.95297 D27 -0.79296 -0.00087 0.00000 0.00699 0.00699 -0.78597 D28 1.22407 -0.00108 0.00000 0.00097 0.00100 1.22507 D29 0.62790 0.00052 0.00000 -0.01906 -0.01904 0.60886 D30 -1.16098 -0.00204 0.00000 -0.03105 -0.03090 -1.19188 D31 -2.95059 0.00004 0.00000 -0.00385 -0.00381 -2.95440 D32 -2.69536 0.00133 0.00000 -0.00829 -0.00824 -2.70359 D33 1.79895 -0.00123 0.00000 -0.02028 -0.02010 1.77885 D34 0.00935 0.00085 0.00000 0.00693 0.00699 0.01633 D35 -0.58933 -0.00038 0.00000 0.00843 0.00840 -0.58093 D36 1.51810 -0.00018 0.00000 0.00797 0.00801 1.52611 D37 -2.74752 -0.00058 0.00000 0.00295 0.00302 -2.74451 D38 1.16533 -0.00077 0.00000 -0.00633 -0.00653 1.15880 D39 -3.01043 -0.00058 0.00000 -0.00678 -0.00692 -3.01734 D40 -0.99286 -0.00098 0.00000 -0.01180 -0.01191 -1.00477 D41 2.96847 0.00023 0.00000 -0.00497 -0.00501 2.96346 D42 -1.20728 0.00043 0.00000 -0.00542 -0.00540 -1.21268 D43 0.81028 0.00003 0.00000 -0.01044 -0.01039 0.79989 D44 1.00798 0.00027 0.00000 0.01670 0.01669 1.02467 D45 2.94116 0.00130 0.00000 0.02994 0.02896 2.97012 D46 -1.22314 0.00037 0.00000 0.01224 0.01244 -1.21071 D47 -1.09897 -0.00011 0.00000 0.01372 0.01391 -1.08506 D48 0.83421 0.00091 0.00000 0.02696 0.02618 0.86039 D49 2.95309 -0.00002 0.00000 0.00927 0.00966 2.96274 D50 3.13334 -0.00082 0.00000 0.00775 0.00805 3.14139 D51 -1.21667 0.00021 0.00000 0.02099 0.02032 -1.19635 D52 0.90221 -0.00072 0.00000 0.00329 0.00380 0.90601 D53 0.01965 0.00060 0.00000 -0.00760 -0.00764 0.01201 D54 -1.84910 -0.00016 0.00000 -0.00220 -0.00243 -1.85154 D55 1.84877 -0.00061 0.00000 -0.02841 -0.02844 1.82034 D56 1.88496 0.00048 0.00000 -0.01906 -0.01887 1.86609 D57 0.01620 -0.00028 0.00000 -0.01366 -0.01367 0.00254 D58 -2.56911 -0.00073 0.00000 -0.03987 -0.03967 -2.60877 D59 -1.76311 0.00011 0.00000 -0.01603 -0.01608 -1.77919 D60 2.65132 -0.00065 0.00000 -0.01063 -0.01087 2.64045 D61 0.06601 -0.00109 0.00000 -0.03684 -0.03687 0.02914 D62 1.85159 -0.00106 0.00000 0.04224 0.04226 1.89384 D63 -1.35964 -0.00033 0.00000 0.08191 0.08183 -1.27781 D64 -0.12791 0.00124 0.00000 0.08145 0.08149 -0.04643 D65 2.94404 0.00197 0.00000 0.12112 0.12106 3.06510 D66 -2.79561 0.00165 0.00000 0.07998 0.08008 -2.71553 D67 0.27634 0.00239 0.00000 0.11965 0.11966 0.39599 D68 -0.00302 -0.00046 0.00000 0.00576 0.00577 0.00276 D69 -2.17168 -0.00019 0.00000 0.00444 0.00451 -2.16717 D70 2.08533 -0.00042 0.00000 0.00293 0.00299 2.08831 D71 -2.09429 -0.00012 0.00000 0.00742 0.00739 -2.08690 D72 2.02023 0.00014 0.00000 0.00611 0.00613 2.02636 D73 -0.00595 -0.00008 0.00000 0.00459 0.00461 -0.00134 D74 2.16251 -0.00040 0.00000 0.00394 0.00390 2.16640 D75 -0.00616 -0.00014 0.00000 0.00263 0.00264 -0.00352 D76 -2.03233 -0.00036 0.00000 0.00111 0.00111 -2.03122 D77 -1.82451 -0.00277 0.00000 -0.09245 -0.09234 -1.91684 D78 1.38776 -0.00306 0.00000 -0.13249 -0.13237 1.25540 D79 0.10060 -0.00072 0.00000 -0.05834 -0.05840 0.04220 D80 -2.97031 -0.00102 0.00000 -0.09838 -0.09843 -3.06875 D81 2.72054 -0.00010 0.00000 -0.02892 -0.02903 2.69151 D82 -0.35037 -0.00040 0.00000 -0.06896 -0.06906 -0.41944 D83 -0.18103 0.00158 0.00000 0.10984 0.10977 -0.07126 D84 2.90469 0.00181 0.00000 0.14148 0.14142 3.04610 D85 0.19075 -0.00184 0.00000 -0.11783 -0.11794 0.07281 D86 -2.89599 -0.00239 0.00000 -0.14890 -0.14904 -3.04504 Item Value Threshold Converged? Maximum Force 0.009945 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.226299 0.001800 NO RMS Displacement 0.034709 0.001200 NO Predicted change in Energy=-2.337716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872556 0.713950 -0.625537 2 6 0 1.244733 0.862911 0.613299 3 6 0 1.068807 0.519733 -1.749635 4 6 0 -0.313968 0.476718 -1.567336 5 6 0 0.572962 -1.215323 0.640469 6 6 0 -0.947912 1.337003 -0.528502 7 6 0 -0.247685 -1.395799 -0.494728 8 6 0 -0.074139 1.551692 0.695432 9 6 0 -1.652444 -1.464142 -0.005040 10 8 0 -1.664213 -1.270475 1.390568 11 6 0 -0.325855 -1.176501 1.825343 12 8 0 -0.156199 -1.111202 3.032322 13 8 0 -2.736080 -1.669526 -0.527991 14 1 0 2.963493 0.595455 -0.690936 15 1 0 1.833516 0.834789 1.544489 16 1 0 1.517108 0.246567 -2.715588 17 1 0 -0.974642 0.152256 -2.388527 18 1 0 1.608766 -1.549128 0.738859 19 1 0 -1.167695 2.333490 -1.004910 20 1 0 -1.940956 0.907585 -0.224058 21 1 0 0.035076 -1.914764 -1.414376 22 1 0 -0.624274 1.234859 1.622657 23 1 0 0.132376 2.652799 0.813662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396805 0.000000 3 C 1.395468 2.394197 0.000000 4 C 2.392520 2.708110 1.395403 0.000000 5 C 2.648360 2.184279 2.994809 2.919598 0.000000 6 C 2.890095 2.517174 2.495245 1.490352 3.192792 7 C 2.993922 2.925202 2.641440 2.158982 1.412340 8 C 2.497277 1.490163 2.889570 2.516586 2.842206 9 C 4.189836 3.767115 3.792701 2.828290 2.330456 10 O 4.528946 3.690183 4.531569 3.691211 2.360221 11 C 3.796529 2.845172 4.195565 3.774063 1.487718 12 O 4.563655 3.422193 5.198817 4.868596 2.502693 13 O 5.189412 4.854138 4.556581 3.399004 3.538553 14 H 1.099301 2.174097 2.171731 3.394692 3.281189 15 H 2.173739 1.102077 3.396365 3.797810 2.570839 16 H 2.170968 3.396403 1.099390 2.173543 3.780430 17 H 3.395610 3.800212 2.172304 1.102778 3.666083 18 H 2.655688 2.442584 3.280906 3.622084 1.092702 19 H 3.465539 3.255919 2.974268 2.119617 4.281499 20 H 3.839473 3.294203 3.396541 2.153400 3.402048 21 H 3.302837 3.645574 2.666040 2.421655 2.236275 22 H 3.399983 2.156464 3.840610 3.293498 2.898527 23 H 2.976350 2.116880 3.463722 3.256333 3.896984 6 7 8 9 10 6 C 0.000000 7 C 2.821288 0.000000 8 C 1.519074 3.183442 0.000000 9 C 2.935437 1.489233 3.475192 0.000000 10 O 3.315849 2.361482 3.313031 1.409030 0.000000 11 C 3.499321 2.331723 2.963629 2.278789 1.410341 12 O 4.393175 3.539695 3.543838 3.404245 2.234912 13 O 3.498108 2.503626 4.354186 1.220626 2.233609 14 H 3.984391 3.783551 3.473271 5.100909 5.406479 15 H 3.505119 3.669513 2.207713 4.453992 4.085332 16 H 3.471126 3.277816 3.983776 4.507733 5.411352 17 H 2.205455 2.551748 3.504301 2.958576 4.096489 18 H 4.058640 2.234202 3.528333 3.346058 3.348846 19 H 1.126168 3.874829 2.167541 3.956858 4.355847 20 H 1.123932 2.871586 2.178381 2.399228 2.725352 21 H 3.510701 1.093174 4.059499 2.244329 3.342215 22 H 2.177766 3.397867 1.123734 3.315288 2.722505 23 H 2.167890 4.271707 1.126527 4.561256 4.353462 11 12 13 14 15 11 C 0.000000 12 O 1.220592 0.000000 13 O 3.404474 4.432081 0.000000 14 H 4.504587 5.148573 6.135294 0.000000 15 H 2.964297 3.155866 5.607850 2.516198 0.000000 16 H 5.103106 6.138562 5.152339 2.512562 4.312120 17 H 4.465783 5.625991 3.143747 4.311281 4.880596 18 H 2.249902 2.926919 4.527372 2.911843 2.526383 19 H 4.586836 5.402616 4.325669 4.492890 4.213408 20 H 3.339463 4.226685 2.714055 4.936499 4.168897 21 H 3.342317 4.522766 2.919782 3.924308 4.421461 22 H 2.438194 2.776733 4.185745 4.316668 2.491365 23 H 3.987106 4.378747 5.358224 3.809424 2.594831 16 17 18 19 20 16 H 0.000000 17 H 2.514891 0.000000 18 H 3.894370 4.398778 0.000000 19 H 3.806551 2.590260 5.081750 0.000000 20 H 4.313105 2.487813 4.423028 1.800241 0.000000 21 H 2.925905 2.498213 2.691953 4.434183 3.645162 22 H 4.937875 4.169459 3.676704 2.899380 2.291532 23 H 4.490328 4.210964 4.454381 2.258173 2.901955 21 22 23 21 H 0.000000 22 H 4.424752 0.000000 23 H 5.082937 1.799318 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310119 -0.724346 -0.658569 2 6 0 1.370848 -1.362291 0.154979 3 6 0 2.320690 0.670928 -0.679286 4 6 0 1.385899 1.345355 0.107139 5 6 0 -0.302909 -0.713722 -1.089598 6 6 0 0.982872 0.776469 1.424367 7 6 0 -0.287959 0.698534 -1.093287 8 6 0 0.972527 -0.742351 1.450201 9 6 0 -1.415232 1.144131 -0.228120 10 8 0 -2.049588 0.012558 0.321880 11 6 0 -1.439395 -1.134529 -0.226680 12 8 0 -1.944717 -2.205529 0.069046 13 8 0 -1.896715 2.226291 0.066888 14 1 0 2.912942 -1.298822 -1.376235 15 1 0 1.201837 -2.447781 0.067118 16 1 0 2.933291 1.213381 -1.413536 17 1 0 1.239350 2.432062 -0.009948 18 1 0 0.049025 -1.357887 -1.899037 19 1 0 1.714978 1.154039 2.192296 20 1 0 -0.023729 1.175118 1.726121 21 1 0 0.053163 1.334017 -1.914765 22 1 0 -0.038300 -1.115972 1.768660 23 1 0 1.700844 -1.103776 2.229938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223853 0.8737146 0.6715300 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 470.1614148955 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001429 -0.002808 0.006484 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501294667153E-01 A.U. after 15 cycles NFock= 14 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 -0.001079620 0.000410590 0.002785778 2 6 0.000276593 -0.002184138 -0.001362556 3 6 -0.000121177 -0.000741124 0.000173278 4 6 -0.000996456 -0.000436343 -0.000210106 5 6 -0.000263195 0.001576276 -0.001822639 6 6 -0.000856019 -0.000285652 -0.001609515 7 6 0.000376994 0.000083119 0.000732284 8 6 0.001871660 0.000430253 0.001404128 9 6 -0.000089307 -0.000789520 -0.000125135 10 8 0.000289262 -0.001458354 0.000646692 11 6 0.000419098 -0.000025860 -0.000277128 12 8 -0.000205777 0.001370043 -0.000518242 13 8 0.000076859 0.001324745 -0.000170696 14 1 0.000009175 -0.000039867 -0.000069889 15 1 -0.000060645 0.000030883 -0.000124851 16 1 0.000047995 0.000006271 -0.000039388 17 1 0.000197227 -0.000005068 0.000158817 18 1 -0.000225480 0.000569253 0.000236730 19 1 -0.000037724 -0.000012691 -0.000154018 20 1 -0.000181620 0.000208460 0.000134966 21 1 0.000431980 0.000487955 0.000031156 22 1 0.000120051 -0.000559171 0.000124471 23 1 0.000000126 0.000039938 0.000055862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785778 RMS 0.000781776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002448135 RMS 0.000427947 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08103 -0.00082 0.00253 0.00273 0.00812 Eigenvalues --- 0.00884 0.01035 0.01432 0.01651 0.01889 Eigenvalues --- 0.02143 0.02250 0.02645 0.02910 0.03104 Eigenvalues --- 0.03347 0.03428 0.03621 0.03740 0.03794 Eigenvalues --- 0.03882 0.04099 0.04255 0.04414 0.04750 Eigenvalues --- 0.05102 0.05774 0.05943 0.06431 0.06715 Eigenvalues --- 0.07808 0.08656 0.09384 0.09431 0.10241 Eigenvalues --- 0.12929 0.13915 0.16331 0.16965 0.18846 Eigenvalues --- 0.20969 0.27058 0.29121 0.29741 0.30471 Eigenvalues --- 0.31684 0.32879 0.32899 0.32965 0.33661 Eigenvalues --- 0.34541 0.34601 0.35194 0.36641 0.36712 Eigenvalues --- 0.38045 0.39849 0.42768 0.49664 0.54688 Eigenvalues --- 0.70242 1.22750 1.24403 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 D58 1 -0.65439 -0.52772 0.13532 0.12785 0.12055 D5 D60 D29 D81 D35 1 -0.11457 -0.10858 0.10768 -0.10581 -0.10415 RFO step: Lambda0=7.470761153D-06 Lambda=-2.97143184D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06378509 RMS(Int)= 0.00380944 Iteration 2 RMS(Cart)= 0.00503900 RMS(Int)= 0.00065333 Iteration 3 RMS(Cart)= 0.00002859 RMS(Int)= 0.00065272 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63958 -0.00245 0.00000 -0.01206 -0.01160 2.62798 R2 2.63705 0.00054 0.00000 0.00476 0.00577 2.64282 R3 2.07738 0.00002 0.00000 0.00092 0.00092 2.07830 R4 4.12769 -0.00226 0.00000 -0.21700 -0.21686 3.91083 R5 2.81600 -0.00080 0.00000 -0.00271 -0.00320 2.81280 R6 2.08262 -0.00014 0.00000 0.00488 0.00488 2.08750 R7 2.63693 -0.00008 0.00000 -0.00712 -0.00663 2.63030 R8 2.07755 0.00005 0.00000 0.00028 0.00028 2.07783 R9 2.81636 -0.00016 0.00000 -0.00409 -0.00470 2.81166 R10 4.07988 -0.00092 0.00000 0.14010 0.14020 4.22008 R11 2.08395 -0.00023 0.00000 -0.00150 -0.00150 2.08244 R12 2.66894 -0.00101 0.00000 -0.00643 -0.00675 2.66219 R13 2.81138 -0.00054 0.00000 0.00758 0.00694 2.81832 R14 2.06491 -0.00037 0.00000 -0.00067 -0.00067 2.06424 R15 2.87063 0.00187 0.00000 0.04496 0.04356 2.91420 R16 2.12815 0.00006 0.00000 -0.00075 -0.00075 2.12740 R17 2.12392 0.00012 0.00000 -0.00180 -0.00180 2.12212 R18 2.81424 -0.00008 0.00000 -0.00639 -0.00616 2.80808 R19 2.06580 -0.00015 0.00000 -0.00362 -0.00362 2.06218 R20 2.12355 0.00020 0.00000 -0.00060 -0.00060 2.12295 R21 2.12883 0.00004 0.00000 -0.00288 -0.00288 2.12595 R22 2.66268 0.00015 0.00000 0.00515 0.00599 2.66867 R23 2.30665 -0.00022 0.00000 -0.00045 -0.00045 2.30619 R24 2.66516 -0.00027 0.00000 -0.00528 -0.00497 2.66018 R25 2.30658 -0.00047 0.00000 -0.00075 -0.00075 2.30584 A1 2.06053 0.00040 0.00000 0.00511 0.00465 2.06519 A2 2.10634 -0.00013 0.00000 0.00397 0.00418 2.11052 A3 2.10443 -0.00029 0.00000 -0.00970 -0.00947 2.09496 A4 1.61861 -0.00036 0.00000 0.00781 0.00658 1.62519 A5 2.08976 0.00028 0.00000 0.00208 0.00203 2.09180 A6 2.10196 -0.00007 0.00000 -0.00556 -0.00529 2.09667 A7 1.73848 0.00018 0.00000 0.02357 0.02433 1.76280 A8 1.70068 0.00015 0.00000 0.01157 0.01214 1.71282 A9 2.02424 -0.00019 0.00000 -0.01301 -0.01421 2.01003 A10 2.05987 -0.00002 0.00000 0.00313 0.00271 2.06258 A11 2.10305 -0.00003 0.00000 -0.00504 -0.00483 2.09822 A12 2.10739 0.00005 0.00000 0.00164 0.00185 2.10924 A13 2.08838 -0.00013 0.00000 0.00765 0.00753 2.09592 A14 1.63205 -0.00068 0.00000 -0.05361 -0.05438 1.57767 A15 2.10072 0.00019 0.00000 -0.00291 -0.00221 2.09851 A16 1.73900 0.00029 0.00000 0.00118 0.00153 1.74052 A17 2.01978 0.00003 0.00000 0.00624 0.00525 2.02504 A18 1.70436 0.00020 0.00000 0.02665 0.02696 1.73132 A19 1.86532 0.00072 0.00000 0.06959 0.06942 1.93474 A20 1.74253 -0.00059 0.00000 -0.03051 -0.02997 1.71256 A21 1.57104 -0.00058 0.00000 -0.03915 -0.04066 1.53038 A22 1.86757 0.00005 0.00000 0.00035 0.00005 1.86762 A23 2.19461 0.00019 0.00000 0.02198 0.02216 2.21677 A24 2.10477 -0.00002 0.00000 -0.02279 -0.02292 2.08185 A25 1.98070 -0.00055 0.00000 -0.00087 -0.00069 1.98001 A26 1.87435 0.00016 0.00000 -0.00321 -0.00323 1.87111 A27 1.92207 0.00023 0.00000 0.01308 0.01300 1.93507 A28 1.90503 0.00026 0.00000 0.00300 0.00335 1.90838 A29 1.92193 0.00006 0.00000 -0.01197 -0.01240 1.90953 A30 1.85483 -0.00014 0.00000 0.00023 0.00024 1.85507 A31 1.88213 -0.00016 0.00000 -0.05805 -0.05801 1.82412 A32 1.74589 -0.00034 0.00000 0.00245 0.00284 1.74874 A33 1.57253 0.00005 0.00000 0.01439 0.01408 1.58661 A34 1.86467 0.00022 0.00000 0.00407 0.00317 1.86784 A35 2.19759 -0.00017 0.00000 0.00350 0.00276 2.20035 A36 2.09304 0.00017 0.00000 0.01444 0.01493 2.10797 A37 1.98160 0.00006 0.00000 -0.00974 -0.00950 1.97210 A38 1.92671 -0.00020 0.00000 -0.00151 -0.00159 1.92512 A39 1.87059 -0.00007 0.00000 0.01002 0.00988 1.88047 A40 1.92130 -0.00001 0.00000 -0.00142 -0.00193 1.91937 A41 1.90514 0.00011 0.00000 -0.00395 -0.00357 1.90156 A42 1.85327 0.00012 0.00000 0.00806 0.00808 1.86135 A43 1.90420 -0.00022 0.00000 0.00097 -0.00099 1.90321 A44 2.35218 0.00004 0.00000 0.00202 0.00252 2.35470 A45 2.02646 0.00019 0.00000 -0.00183 -0.00133 2.02514 A46 1.88239 -0.00022 0.00000 0.00369 0.00136 1.88374 A47 1.90293 0.00021 0.00000 0.00091 -0.00233 1.90060 A48 2.35318 0.00001 0.00000 -0.00241 -0.00124 2.35194 A49 2.02673 -0.00021 0.00000 0.00260 0.00377 2.03050 D1 1.19680 -0.00010 0.00000 0.01853 0.01864 1.21545 D2 -0.59556 -0.00014 0.00000 -0.01396 -0.01412 -0.60968 D3 2.94706 -0.00015 0.00000 0.03593 0.03595 2.98301 D4 -1.78071 0.00002 0.00000 0.02374 0.02389 -1.75682 D5 2.71011 -0.00002 0.00000 -0.00875 -0.00888 2.70123 D6 -0.03045 -0.00003 0.00000 0.04114 0.04119 0.01074 D7 -0.00759 0.00008 0.00000 0.01610 0.01613 0.00854 D8 -2.97877 0.00009 0.00000 0.01769 0.01770 -2.96107 D9 2.97011 -0.00003 0.00000 0.01223 0.01226 2.98237 D10 -0.00107 -0.00002 0.00000 0.01382 0.01383 0.01276 D11 -1.04565 -0.00012 0.00000 0.03766 0.03836 -1.00729 D12 -2.98768 -0.00016 0.00000 0.02809 0.03003 -2.95765 D13 1.18183 0.00004 0.00000 0.06249 0.06232 1.24415 D14 1.06232 0.00012 0.00000 0.04524 0.04617 1.10849 D15 -0.87971 0.00007 0.00000 0.03568 0.03784 -0.84188 D16 -2.99338 0.00027 0.00000 0.07007 0.07013 -2.92325 D17 3.12261 0.00000 0.00000 0.04033 0.04077 -3.11980 D18 1.18058 -0.00005 0.00000 0.03077 0.03244 1.21302 D19 -0.93309 0.00015 0.00000 0.06516 0.06473 -0.86836 D20 0.57239 0.00003 0.00000 0.01315 0.01340 0.58579 D21 2.73939 -0.00009 0.00000 0.00285 0.00266 2.74205 D22 -1.53275 -0.00009 0.00000 0.01720 0.01699 -1.51576 D23 -1.15152 0.00028 0.00000 -0.01085 -0.00983 -1.16134 D24 1.01548 0.00015 0.00000 -0.02115 -0.02056 0.99492 D25 3.02652 0.00016 0.00000 -0.00680 -0.00623 3.02029 D26 -2.95297 0.00006 0.00000 -0.03313 -0.03253 -2.98550 D27 -0.78597 -0.00006 0.00000 -0.04342 -0.04327 -0.82924 D28 1.22507 -0.00006 0.00000 -0.02908 -0.02894 1.19613 D29 0.60886 -0.00006 0.00000 -0.02311 -0.02311 0.58574 D30 -1.19188 0.00003 0.00000 0.00614 0.00628 -1.18560 D31 -2.95440 0.00018 0.00000 0.00804 0.00785 -2.94655 D32 -2.70359 -0.00008 0.00000 -0.02538 -0.02537 -2.72896 D33 1.77885 0.00001 0.00000 0.00387 0.00402 1.78288 D34 0.01633 0.00017 0.00000 0.00577 0.00559 0.02193 D35 -0.58093 0.00022 0.00000 0.02761 0.02732 -0.55361 D36 1.52611 0.00033 0.00000 0.02862 0.02886 1.55497 D37 -2.74451 0.00037 0.00000 0.03391 0.03413 -2.71037 D38 1.15880 -0.00044 0.00000 -0.03298 -0.03405 1.12475 D39 -3.01734 -0.00033 0.00000 -0.03197 -0.03251 -3.04985 D40 -1.00477 -0.00029 0.00000 -0.02668 -0.02724 -1.03201 D41 2.96346 -0.00005 0.00000 0.00003 -0.00060 2.96286 D42 -1.21268 0.00006 0.00000 0.00104 0.00094 -1.21174 D43 0.79989 0.00010 0.00000 0.00633 0.00621 0.80610 D44 1.02467 -0.00024 0.00000 0.04542 0.04467 1.06934 D45 2.97012 -0.00020 0.00000 0.03252 0.03160 3.00172 D46 -1.21071 -0.00005 0.00000 0.05049 0.05021 -1.16050 D47 -1.08506 0.00000 0.00000 0.04992 0.04863 -1.03643 D48 0.86039 0.00004 0.00000 0.03702 0.03556 0.89595 D49 2.96274 0.00020 0.00000 0.05499 0.05417 3.01692 D50 3.14139 -0.00016 0.00000 0.03611 0.03537 -3.10642 D51 -1.19635 -0.00011 0.00000 0.02321 0.02230 -1.17404 D52 0.90601 0.00004 0.00000 0.04119 0.04091 0.94692 D53 0.01201 -0.00010 0.00000 -0.04738 -0.04728 -0.03527 D54 -1.85154 0.00026 0.00000 -0.02791 -0.02840 -1.87994 D55 1.82034 -0.00025 0.00000 -0.07418 -0.07448 1.74585 D56 1.86609 -0.00045 0.00000 -0.05314 -0.05238 1.81370 D57 0.00254 -0.00009 0.00000 -0.03367 -0.03350 -0.03096 D58 -2.60877 -0.00060 0.00000 -0.07994 -0.07958 -2.68835 D59 -1.77919 0.00000 0.00000 -0.06216 -0.06205 -1.84124 D60 2.64045 0.00036 0.00000 -0.04268 -0.04317 2.59728 D61 0.02914 -0.00015 0.00000 -0.08895 -0.08925 -0.06011 D62 1.89384 0.00091 0.00000 0.16483 0.16445 2.05830 D63 -1.27781 0.00113 0.00000 0.21421 0.21392 -1.06390 D64 -0.04643 0.00035 0.00000 0.10098 0.10086 0.05443 D65 3.06510 0.00057 0.00000 0.15036 0.15032 -3.06777 D66 -2.71553 -0.00015 0.00000 0.09437 0.09468 -2.62085 D67 0.39599 0.00007 0.00000 0.14375 0.14414 0.54014 D68 0.00276 0.00009 0.00000 -0.02037 -0.02028 -0.01752 D69 -2.16717 0.00031 0.00000 -0.01007 -0.00978 -2.17695 D70 2.08831 0.00011 0.00000 -0.01671 -0.01636 2.07195 D71 -2.08690 0.00005 0.00000 -0.01783 -0.01807 -2.10497 D72 2.02636 0.00027 0.00000 -0.00754 -0.00757 2.01879 D73 -0.00134 0.00007 0.00000 -0.01417 -0.01415 -0.01550 D74 2.16640 0.00004 0.00000 -0.01305 -0.01326 2.15314 D75 -0.00352 0.00026 0.00000 -0.00275 -0.00277 -0.00629 D76 -2.03122 0.00006 0.00000 -0.00938 -0.00935 -2.04057 D77 -1.91684 0.00004 0.00000 0.01680 0.01683 -1.90001 D78 1.25540 -0.00045 0.00000 -0.03384 -0.03377 1.22163 D79 0.04220 -0.00020 0.00000 -0.04429 -0.04425 -0.00205 D80 -3.06875 -0.00070 0.00000 -0.09492 -0.09485 3.11959 D81 2.69151 0.00014 0.00000 -0.00506 -0.00528 2.68623 D82 -0.41944 -0.00035 0.00000 -0.05570 -0.05588 -0.47531 D83 -0.07126 0.00044 0.00000 0.10746 0.10757 0.03631 D84 3.04610 0.00083 0.00000 0.14756 0.14752 -3.08956 D85 0.07281 -0.00048 0.00000 -0.12861 -0.12835 -0.05555 D86 -3.04504 -0.00066 0.00000 -0.16752 -0.16747 3.07068 Item Value Threshold Converged? Maximum Force 0.002448 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.548750 0.001800 NO RMS Displacement 0.065620 0.001200 NO Predicted change in Energy=-1.838776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849896 0.663043 -0.621416 2 6 0 1.233099 0.791260 0.618373 3 6 0 1.041125 0.519171 -1.753251 4 6 0 -0.339819 0.522435 -1.579013 5 6 0 0.576598 -1.171374 0.620946 6 6 0 -0.955059 1.357459 -0.512259 7 6 0 -0.224743 -1.433580 -0.507652 8 6 0 -0.058227 1.522872 0.731318 9 6 0 -1.625980 -1.553473 -0.027782 10 8 0 -1.651393 -1.366474 1.371752 11 6 0 -0.338597 -1.085889 1.795405 12 8 0 -0.196343 -0.820816 2.977937 13 8 0 -2.705565 -1.751161 -0.561408 14 1 0 2.936950 0.515453 -0.699306 15 1 0 1.835441 0.755862 1.543683 16 1 0 1.486712 0.246697 -2.720822 17 1 0 -1.004425 0.230327 -2.408070 18 1 0 1.615511 -1.472148 0.773973 19 1 0 -1.162549 2.369482 -0.959612 20 1 0 -1.950367 0.940309 -0.201733 21 1 0 0.097280 -1.935041 -1.421812 22 1 0 -0.613244 1.194252 1.651120 23 1 0 0.177029 2.614280 0.869564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390668 0.000000 3 C 1.398521 2.394888 0.000000 4 C 2.394080 2.715666 1.391897 0.000000 5 C 2.555355 2.069524 2.951362 2.923803 0.000000 6 C 2.891696 2.527241 2.495504 1.487867 3.166247 7 C 2.951762 2.888451 2.639540 2.233171 1.408770 8 C 2.492013 1.488467 2.896389 2.533336 2.770225 9 C 4.164980 3.753614 3.792959 2.893081 2.327702 10 O 4.511173 3.680175 4.535521 3.741018 2.359177 11 C 3.699904 2.716490 4.131926 3.738102 1.491390 12 O 4.398213 3.195251 5.070605 4.752968 2.505142 13 O 5.155988 4.834135 4.540108 3.435333 3.536482 14 H 1.099788 2.171510 2.169093 3.392808 3.187430 15 H 2.167136 1.104657 3.399520 3.812804 2.479994 16 H 2.170887 3.392800 1.099538 2.171630 3.742545 17 H 3.395073 3.805327 2.167139 1.101981 3.693147 18 H 2.561462 2.300753 3.268353 3.652153 1.092348 19 H 3.478669 3.274133 2.984911 2.114739 4.249759 20 H 3.833407 3.290781 3.396113 2.159949 3.394341 21 H 3.234554 3.589590 2.650255 2.500991 2.232889 22 H 3.393178 2.153589 3.844790 3.310567 2.841331 23 H 2.971335 2.121740 3.466309 3.261667 3.814792 6 7 8 9 10 6 C 0.000000 7 C 2.885010 0.000000 8 C 1.542126 3.209888 0.000000 9 C 3.026281 1.485972 3.535248 0.000000 10 O 3.384404 2.360506 3.361050 1.412200 0.000000 11 C 3.416913 2.331936 2.831347 2.280352 1.407709 12 O 4.183539 3.539155 3.249500 3.408078 2.234893 13 O 3.567942 2.501645 4.404410 1.220385 2.235256 14 H 3.986439 3.719108 3.468813 5.054871 5.374367 15 H 3.517913 3.639504 2.198686 4.447917 4.085570 16 H 3.474736 3.263515 3.991582 4.492430 5.403627 17 H 2.206119 2.643497 3.524445 3.038756 4.153961 18 H 4.033473 2.242897 3.431234 3.340163 3.322826 19 H 1.125773 3.942972 2.189867 4.058650 4.430755 20 H 1.122977 2.950714 2.188642 2.520800 2.808289 21 H 3.574250 1.091261 4.076433 2.249119 3.344417 22 H 2.196289 3.422971 1.123419 3.375550 2.777250 23 H 2.184183 4.294568 1.125002 4.628848 4.409277 11 12 13 14 15 11 C 0.000000 12 O 1.220197 0.000000 13 O 3.405832 4.437195 0.000000 14 H 4.417815 5.012510 6.082313 0.000000 15 H 2.860394 2.944681 5.597974 2.510402 0.000000 16 H 5.050134 6.037227 5.121494 2.502387 4.308929 17 H 4.454768 5.546798 3.198489 4.305299 4.894627 18 H 2.238539 2.926518 4.531312 2.804873 2.367457 19 H 4.495398 5.159054 4.418049 4.506781 4.225896 20 H 3.269838 4.035897 2.818458 4.930917 4.172869 21 H 3.355821 4.548132 2.937694 3.819772 4.365355 22 H 2.301150 2.448417 4.236573 4.311513 2.489936 23 H 3.848936 4.047781 5.423478 3.805731 2.580403 16 17 18 19 20 16 H 0.000000 17 H 2.510746 0.000000 18 H 3.896744 4.459583 0.000000 19 H 3.824482 2.588246 5.047876 0.000000 20 H 4.317455 2.503358 4.414458 1.799325 0.000000 21 H 2.894466 2.622075 2.709386 4.508848 3.734847 22 H 4.941816 4.190369 3.584191 2.915274 2.299010 23 H 4.495730 4.221605 4.333274 2.280412 2.911300 21 22 23 21 H 0.000000 22 H 4.442997 0.000000 23 H 5.094417 1.803286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292618 -0.547683 -0.721483 2 6 0 1.377892 -1.294687 0.012830 3 6 0 2.263786 0.845021 -0.597358 4 6 0 1.326647 1.408893 0.263568 5 6 0 -0.230105 -0.645409 -1.116645 6 6 0 0.930897 0.693965 1.506954 7 6 0 -0.328367 0.759635 -1.087892 8 6 0 0.972140 -0.841636 1.371375 9 6 0 -1.504325 1.096216 -0.244121 10 8 0 -2.096612 -0.099255 0.218862 11 6 0 -1.323068 -1.176906 -0.252245 12 8 0 -1.656845 -2.288424 0.124584 13 8 0 -2.028766 2.133154 0.128789 14 1 0 2.912299 -1.018313 -1.498682 15 1 0 1.271456 -2.378526 -0.172192 16 1 0 2.850047 1.473961 -1.282716 17 1 0 1.146654 2.496022 0.252761 18 1 0 0.152067 -1.261272 -1.933886 19 1 0 1.642973 1.015993 2.317270 20 1 0 -0.092601 1.011591 1.842576 21 1 0 0.015043 1.443785 -1.865618 22 1 0 -0.026014 -1.278018 1.645839 23 1 0 1.717171 -1.253480 2.106863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186858 0.8937540 0.6835880 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 471.5027652973 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999232 -0.027186 0.002331 -0.028138 Ang= -4.49 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) = -0.475699974730E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-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 0.003837799 0.002346185 -0.013722630 2 6 -0.002654776 0.003233149 0.007125816 3 6 0.003598454 0.000131662 0.002439959 4 6 -0.000815326 -0.003636165 0.002181835 5 6 0.002970835 0.000640455 0.007532512 6 6 0.006309729 0.000665039 0.009981286 7 6 -0.003277650 0.003405696 -0.003003644 8 6 -0.008310181 0.001693098 -0.012070086 9 6 0.001194677 0.002278688 -0.001152191 10 8 -0.000620297 0.002055420 -0.000344731 11 6 -0.002597404 -0.006113320 -0.000744170 12 8 0.000324704 -0.001771060 0.002215968 13 8 -0.000104882 -0.000853163 0.000458769 14 1 0.000135383 0.000139102 0.000258740 15 1 0.000200894 0.000742059 0.000143899 16 1 -0.000114085 0.000350399 -0.000096344 17 1 -0.000349380 -0.001202885 0.000806099 18 1 0.000831219 -0.006380026 -0.000981977 19 1 0.000660659 0.000081775 0.000878218 20 1 0.000392042 -0.001446197 -0.000426862 21 1 -0.000476844 0.001254181 -0.000555787 22 1 -0.000776349 0.002574912 -0.000664308 23 1 -0.000359221 -0.000189003 -0.000260373 ------------------------------------------------------------------- Cartesian Forces: Max 0.013722630 RMS 0.003601065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011995030 RMS 0.002097100 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 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08237 -0.00729 0.00260 0.00839 0.00859 Eigenvalues --- 0.00894 0.01042 0.01456 0.01679 0.01984 Eigenvalues --- 0.02141 0.02471 0.02637 0.03005 0.03099 Eigenvalues --- 0.03421 0.03609 0.03654 0.03752 0.03820 Eigenvalues --- 0.03886 0.04184 0.04250 0.04449 0.04848 Eigenvalues --- 0.05775 0.05894 0.06327 0.06486 0.07018 Eigenvalues --- 0.07857 0.08793 0.09422 0.09445 0.10233 Eigenvalues --- 0.12914 0.13907 0.16327 0.16979 0.19761 Eigenvalues --- 0.21268 0.27743 0.29145 0.29918 0.30504 Eigenvalues --- 0.31889 0.32895 0.32905 0.32968 0.33713 Eigenvalues --- 0.34559 0.34761 0.35206 0.36690 0.36854 Eigenvalues --- 0.38108 0.39884 0.42914 0.50129 0.54698 Eigenvalues --- 0.70350 1.22792 1.24411 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 D60 1 -0.63482 -0.54860 0.13667 0.12273 -0.11863 D5 D58 D29 R1 D66 1 -0.11551 0.11053 0.10617 0.10538 0.10241 RFO step: Lambda0=8.844348731D-05 Lambda=-8.37759019D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09617075 RMS(Int)= 0.00371362 Iteration 2 RMS(Cart)= 0.00441868 RMS(Int)= 0.00145943 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00145942 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62798 0.00988 0.00000 0.03111 0.02978 2.65776 R2 2.64282 -0.00488 0.00000 0.00038 -0.00158 2.64124 R3 2.07830 0.00010 0.00000 -0.00122 -0.00122 2.07708 R4 3.91083 0.00952 0.00000 0.13637 0.13593 4.04677 R5 2.81280 0.00429 0.00000 0.01469 0.01578 2.82858 R6 2.08750 0.00021 0.00000 -0.00249 -0.00249 2.08501 R7 2.63030 0.00219 0.00000 0.00378 0.00329 2.63359 R8 2.07783 -0.00005 0.00000 0.00026 0.00026 2.07809 R9 2.81166 -0.00052 0.00000 -0.00340 -0.00303 2.80863 R10 4.22008 -0.00431 0.00000 0.01302 0.01340 4.23348 R11 2.08244 -0.00008 0.00000 -0.00189 -0.00189 2.08056 R12 2.66219 0.00392 0.00000 0.00448 0.00470 2.66689 R13 2.81832 0.00210 0.00000 0.00732 0.00702 2.82534 R14 2.06424 0.00241 0.00000 0.01088 0.01088 2.07512 R15 2.91420 -0.01200 0.00000 -0.10305 -0.10113 2.81306 R16 2.12740 -0.00040 0.00000 0.00242 0.00242 2.12983 R17 2.12212 0.00007 0.00000 0.00509 0.00509 2.12721 R18 2.80808 -0.00069 0.00000 -0.01536 -0.01511 2.79297 R19 2.06218 -0.00025 0.00000 -0.00342 -0.00342 2.05876 R20 2.12295 -0.00091 0.00000 0.00092 0.00092 2.12387 R21 2.12595 -0.00029 0.00000 0.00332 0.00332 2.12927 R22 2.66867 -0.00026 0.00000 -0.00532 -0.00512 2.66355 R23 2.30619 0.00003 0.00000 0.00122 0.00122 2.30742 R24 2.66018 -0.00062 0.00000 -0.00267 -0.00280 2.65738 R25 2.30584 0.00180 0.00000 0.00168 0.00168 2.30752 A1 2.06519 -0.00216 0.00000 -0.01078 -0.01102 2.05417 A2 2.11052 0.00075 0.00000 -0.00546 -0.00547 2.10506 A3 2.09496 0.00137 0.00000 0.01366 0.01357 2.10852 A4 1.62519 0.00149 0.00000 0.03672 0.03736 1.66255 A5 2.09180 -0.00207 0.00000 -0.02499 -0.02477 2.06703 A6 2.09667 0.00024 0.00000 -0.00102 -0.00273 2.09394 A7 1.76280 -0.00010 0.00000 0.00335 0.00054 1.76334 A8 1.71282 -0.00013 0.00000 0.00605 0.00780 1.72062 A9 2.01003 0.00125 0.00000 0.00554 0.00607 2.01610 A10 2.06258 0.00043 0.00000 -0.00830 -0.00777 2.05482 A11 2.09822 -0.00005 0.00000 0.00628 0.00547 2.10369 A12 2.10924 -0.00028 0.00000 -0.00242 -0.00272 2.10652 A13 2.09592 -0.00003 0.00000 0.00848 0.00830 2.10422 A14 1.57767 0.00218 0.00000 -0.02143 -0.02099 1.55668 A15 2.09851 -0.00062 0.00000 0.00148 -0.00003 2.09847 A16 1.74052 0.00014 0.00000 0.01204 0.00995 1.75048 A17 2.02504 0.00041 0.00000 -0.00025 0.00112 2.02616 A18 1.73132 -0.00178 0.00000 -0.01569 -0.01433 1.71699 A19 1.93474 -0.00534 0.00000 -0.07488 -0.07699 1.85774 A20 1.71256 0.00425 0.00000 0.09989 0.09991 1.81246 A21 1.53038 0.00420 0.00000 0.06298 0.06298 1.59336 A22 1.86762 -0.00095 0.00000 -0.01595 -0.01497 1.85265 A23 2.21677 -0.00072 0.00000 -0.03387 -0.03184 2.18493 A24 2.08185 0.00020 0.00000 0.00932 0.00256 2.08441 A25 1.98001 0.00233 0.00000 0.01413 0.01194 1.99195 A26 1.87111 -0.00067 0.00000 -0.00376 -0.00311 1.86801 A27 1.93507 -0.00102 0.00000 -0.01920 -0.01863 1.91644 A28 1.90838 -0.00131 0.00000 0.00012 0.00080 1.90918 A29 1.90953 -0.00028 0.00000 0.00866 0.00936 1.91890 A30 1.85507 0.00084 0.00000 -0.00097 -0.00140 1.85367 A31 1.82412 0.00297 0.00000 0.04874 0.04536 1.86948 A32 1.74874 -0.00002 0.00000 -0.03970 -0.03690 1.71184 A33 1.58661 -0.00250 0.00000 -0.05975 -0.05918 1.52743 A34 1.86784 -0.00074 0.00000 0.01109 0.00938 1.87722 A35 2.20035 0.00082 0.00000 -0.00158 0.00112 2.20147 A36 2.10797 -0.00018 0.00000 0.01676 0.01435 2.12232 A37 1.97210 0.00051 0.00000 0.01268 0.01105 1.98316 A38 1.92512 0.00077 0.00000 0.00533 0.00588 1.93100 A39 1.88047 0.00040 0.00000 -0.00974 -0.00939 1.87108 A40 1.91937 -0.00102 0.00000 -0.00219 -0.00219 1.91718 A41 1.90156 -0.00023 0.00000 0.00523 0.00614 1.90770 A42 1.86135 -0.00047 0.00000 -0.01297 -0.01320 1.84815 A43 1.90321 0.00124 0.00000 0.00119 0.00093 1.90413 A44 2.35470 -0.00015 0.00000 0.00386 0.00376 2.35846 A45 2.02514 -0.00107 0.00000 -0.00454 -0.00461 2.02053 A46 1.88374 0.00027 0.00000 -0.00172 -0.00233 1.88141 A47 1.90060 0.00026 0.00000 0.00714 0.00628 1.90688 A48 2.35194 0.00014 0.00000 -0.00053 -0.00009 2.35185 A49 2.03050 -0.00042 0.00000 -0.00675 -0.00636 2.02414 D1 1.21545 -0.00023 0.00000 0.00762 0.00432 1.21977 D2 -0.60968 -0.00059 0.00000 -0.01346 -0.01302 -0.62270 D3 2.98301 0.00055 0.00000 0.03665 0.03563 3.01864 D4 -1.75682 -0.00010 0.00000 0.02354 0.02140 -1.73542 D5 2.70123 -0.00046 0.00000 0.00246 0.00406 2.70529 D6 0.01074 0.00068 0.00000 0.05257 0.05271 0.06345 D7 0.00854 0.00057 0.00000 -0.00975 -0.00911 -0.00057 D8 -2.96107 -0.00002 0.00000 0.01935 0.02108 -2.93999 D9 2.98237 0.00039 0.00000 -0.02741 -0.02814 2.95423 D10 0.01276 -0.00021 0.00000 0.00169 0.00205 0.01481 D11 -1.00729 -0.00002 0.00000 0.11140 0.10844 -0.89885 D12 -2.95765 0.00068 0.00000 0.10538 0.10748 -2.85017 D13 1.24415 -0.00026 0.00000 0.08373 0.08087 1.32502 D14 1.10849 -0.00180 0.00000 0.09571 0.09292 1.20141 D15 -0.84188 -0.00109 0.00000 0.08969 0.09196 -0.74992 D16 -2.92325 -0.00204 0.00000 0.06805 0.06535 -2.85791 D17 -3.11980 -0.00055 0.00000 0.10421 0.10180 -3.01800 D18 1.21302 0.00016 0.00000 0.09819 0.10084 1.31386 D19 -0.86836 -0.00078 0.00000 0.07654 0.07423 -0.79413 D20 0.58579 0.00130 0.00000 0.07141 0.07140 0.65720 D21 2.74205 0.00092 0.00000 0.08176 0.08120 2.82325 D22 -1.51576 0.00100 0.00000 0.06362 0.06329 -1.45247 D23 -1.16134 0.00021 0.00000 0.03308 0.03441 -1.12693 D24 0.99492 -0.00017 0.00000 0.04344 0.04421 1.03913 D25 3.02029 -0.00009 0.00000 0.02529 0.02630 3.04659 D26 -2.98550 0.00002 0.00000 0.02254 0.02313 -2.96236 D27 -0.82924 -0.00036 0.00000 0.03290 0.03293 -0.79631 D28 1.19613 -0.00028 0.00000 0.01475 0.01502 1.21115 D29 0.58574 0.00021 0.00000 -0.00956 -0.00878 0.57696 D30 -1.18560 -0.00125 0.00000 -0.01191 -0.00881 -1.19441 D31 -2.94655 -0.00040 0.00000 0.01892 0.02025 -2.92630 D32 -2.72896 0.00083 0.00000 -0.03795 -0.03818 -2.76714 D33 1.78288 -0.00062 0.00000 -0.04030 -0.03821 1.74467 D34 0.02193 0.00022 0.00000 -0.00947 -0.00915 0.01278 D35 -0.55361 -0.00081 0.00000 0.05381 0.05387 -0.49974 D36 1.55497 -0.00148 0.00000 0.06011 0.06015 1.61512 D37 -2.71037 -0.00140 0.00000 0.04670 0.04716 -2.66321 D38 1.12475 0.00184 0.00000 0.03776 0.03704 1.16178 D39 -3.04985 0.00118 0.00000 0.04406 0.04332 -3.00653 D40 -1.03201 0.00126 0.00000 0.03065 0.03033 -1.00168 D41 2.96286 -0.00001 0.00000 0.02621 0.02633 2.98919 D42 -1.21174 -0.00067 0.00000 0.03251 0.03261 -1.17913 D43 0.80610 -0.00059 0.00000 0.01910 0.01962 0.82572 D44 1.06934 0.00109 0.00000 0.12462 0.12774 1.19708 D45 3.00172 0.00115 0.00000 0.13697 0.13712 3.13884 D46 -1.16050 0.00041 0.00000 0.13584 0.13800 -1.02250 D47 -1.03643 0.00066 0.00000 0.11900 0.12253 -0.91389 D48 0.89595 0.00073 0.00000 0.13136 0.13191 1.02786 D49 3.01692 -0.00001 0.00000 0.13022 0.13279 -3.13348 D50 -3.10642 0.00069 0.00000 0.12037 0.12273 -2.98369 D51 -1.17404 0.00075 0.00000 0.13272 0.13211 -1.04194 D52 0.94692 0.00002 0.00000 0.13158 0.13299 1.07991 D53 -0.03527 0.00015 0.00000 -0.13127 -0.12855 -0.16383 D54 -1.87994 -0.00073 0.00000 -0.11040 -0.10911 -1.98905 D55 1.74585 -0.00039 0.00000 -0.17100 -0.16944 1.57642 D56 1.81370 0.00231 0.00000 -0.05587 -0.05426 1.75945 D57 -0.03096 0.00143 0.00000 -0.03500 -0.03481 -0.06578 D58 -2.68835 0.00177 0.00000 -0.09560 -0.09514 -2.78349 D59 -1.84124 -0.00059 0.00000 -0.13372 -0.13250 -1.97374 D60 2.59728 -0.00147 0.00000 -0.11285 -0.11306 2.48422 D61 -0.06011 -0.00113 0.00000 -0.17345 -0.17339 -0.23350 D62 2.05830 -0.00603 0.00000 -0.05076 -0.05332 2.00498 D63 -1.06390 -0.00500 0.00000 -0.04169 -0.04377 -1.10767 D64 0.05443 -0.00165 0.00000 -0.00481 -0.00447 0.04996 D65 -3.06777 -0.00062 0.00000 0.00426 0.00507 -3.06270 D66 -2.62085 0.00127 0.00000 0.08017 0.07994 -2.54091 D67 0.54014 0.00229 0.00000 0.08925 0.08948 0.62962 D68 -0.01752 -0.00084 0.00000 -0.08683 -0.08685 -0.10437 D69 -2.17695 -0.00144 0.00000 -0.10126 -0.10094 -2.27789 D70 2.07195 -0.00017 0.00000 -0.08742 -0.08734 1.98461 D71 -2.10497 -0.00059 0.00000 -0.09132 -0.09129 -2.19626 D72 2.01879 -0.00119 0.00000 -0.10576 -0.10539 1.91340 D73 -0.01550 0.00008 0.00000 -0.09192 -0.09178 -0.10728 D74 2.15314 -0.00070 0.00000 -0.09509 -0.09537 2.05777 D75 -0.00629 -0.00130 0.00000 -0.10952 -0.10946 -0.11575 D76 -2.04057 -0.00003 0.00000 -0.09569 -0.09586 -2.13643 D77 -1.90001 -0.00373 0.00000 0.02308 0.02595 -1.87406 D78 1.22163 -0.00197 0.00000 0.05708 0.05920 1.28083 D79 -0.00205 -0.00073 0.00000 0.06402 0.06348 0.06143 D80 3.11959 0.00103 0.00000 0.09802 0.09673 -3.06687 D81 2.68623 -0.00070 0.00000 0.11473 0.11615 2.80238 D82 -0.47531 0.00107 0.00000 0.14873 0.14940 -0.32591 D83 0.03631 -0.00028 0.00000 -0.06681 -0.06564 -0.02933 D84 -3.08956 -0.00168 0.00000 -0.09370 -0.09178 3.10185 D85 -0.05555 0.00116 0.00000 0.04452 0.04355 -0.01200 D86 3.07068 0.00035 0.00000 0.03738 0.03606 3.10674 Item Value Threshold Converged? Maximum Force 0.011995 0.000450 NO RMS Force 0.002097 0.000300 NO Maximum Displacement 0.414793 0.001800 NO RMS Displacement 0.095994 0.001200 NO Predicted change in Energy=-6.426933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858830 0.670164 -0.686746 2 6 0 1.279743 0.820505 0.586080 3 6 0 0.998596 0.526104 -1.778886 4 6 0 -0.372681 0.540750 -1.530672 5 6 0 0.552822 -1.190006 0.709646 6 6 0 -0.933321 1.372367 -0.433821 7 6 0 -0.171101 -1.426722 -0.478441 8 6 0 0.003549 1.594108 0.701548 9 6 0 -1.589857 -1.610020 -0.107028 10 8 0 -1.733635 -1.405141 1.280062 11 6 0 -0.458595 -1.137838 1.809490 12 8 0 -0.415842 -0.898243 3.006078 13 8 0 -2.611935 -1.897970 -0.709823 14 1 0 2.938276 0.492398 -0.793074 15 1 0 1.918424 0.820294 1.485771 16 1 0 1.388195 0.218463 -2.760138 17 1 0 -1.081283 0.231549 -2.314536 18 1 0 1.561691 -1.568115 0.921907 19 1 0 -1.216658 2.365746 -0.884568 20 1 0 -1.890091 0.913465 -0.058148 21 1 0 0.232308 -1.828389 -1.407325 22 1 0 -0.512800 1.363782 1.672886 23 1 0 0.278695 2.685695 0.749675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406425 0.000000 3 C 1.397686 2.399745 0.000000 4 C 2.389268 2.699890 1.393637 0.000000 5 C 2.667546 2.141457 3.055575 2.978439 0.000000 6 C 2.890185 2.498480 2.501532 1.486265 3.175201 7 C 2.925909 2.878921 2.621617 2.240261 1.411259 8 C 2.494614 1.496818 2.878072 2.496781 2.837791 9 C 4.174776 3.823932 3.749430 2.852033 2.331189 10 O 4.591409 3.809929 4.533427 3.679526 2.366336 11 C 3.856232 2.890269 4.215276 3.739214 1.495106 12 O 4.612047 3.418405 5.188957 4.759691 2.509389 13 O 5.155927 4.920836 4.478277 3.411071 3.540028 14 H 1.099141 2.181847 2.176079 3.392466 3.283146 15 H 2.178513 1.103339 3.404499 3.798188 2.551185 16 H 2.173588 3.401675 1.099676 2.171667 3.836800 17 H 3.389152 3.786144 2.167851 1.100984 3.719785 18 H 2.772354 2.428535 3.463684 3.768852 1.098105 19 H 3.517494 3.283686 3.015201 2.111956 4.279715 20 H 3.809034 3.235972 3.384597 2.147039 3.313899 21 H 3.067177 3.476697 2.503776 2.448275 2.234240 22 H 3.416665 2.165527 3.860149 3.310558 2.930054 23 H 2.936409 2.123156 3.402310 3.197665 3.885590 6 7 8 9 10 6 C 0.000000 7 C 2.901357 0.000000 8 C 1.488609 3.247813 0.000000 9 C 3.071233 1.477977 3.668675 0.000000 10 O 3.360424 2.352513 3.513969 1.409492 0.000000 11 C 3.399844 2.323949 2.984064 2.275028 1.406227 12 O 4.154078 3.532855 3.420316 3.402406 2.229945 13 O 3.686330 2.496655 4.585557 1.221033 2.230232 14 H 3.986562 3.667457 3.472792 5.039327 5.452092 15 H 3.481676 3.643258 2.209195 4.555378 4.281637 16 H 3.483200 3.216236 3.974029 4.387612 5.357717 17 H 2.204642 2.636198 3.482842 2.919438 4.003181 18 H 4.087728 2.232383 3.532140 3.315526 3.318736 19 H 1.127056 3.954864 2.144783 4.068239 4.378639 20 H 1.125669 2.933948 2.150880 2.541752 2.681645 21 H 3.542773 1.089449 4.026557 2.249165 3.356505 22 H 2.148285 3.540040 1.123906 3.629276 3.051505 23 H 2.143473 4.315387 1.126759 4.762205 4.589741 11 12 13 14 15 11 C 0.000000 12 O 1.221088 0.000000 13 O 3.400238 4.430598 0.000000 14 H 4.579273 5.255240 6.043644 0.000000 15 H 3.096658 3.273149 5.721341 2.518084 0.000000 16 H 5.111916 6.144170 4.968311 2.519352 4.321005 17 H 4.389824 5.479797 3.074549 4.305780 4.877212 18 H 2.248221 2.950107 4.493384 3.013613 2.479858 19 H 4.484163 5.141212 4.489611 4.558650 4.223230 20 H 3.121714 3.852944 2.974878 4.902096 4.110615 21 H 3.361861 4.556687 2.929346 3.617405 4.269486 22 H 2.505933 2.627462 4.552219 4.330150 2.498248 23 H 4.035618 4.291660 5.612118 3.776771 2.590419 16 17 18 19 20 16 H 0.000000 17 H 2.509393 0.000000 18 H 4.096269 4.549578 0.000000 19 H 3.861845 2.572534 5.143719 0.000000 20 H 4.304757 2.492080 4.362745 1.801556 0.000000 21 H 2.712154 2.606128 2.694498 4.468059 3.720567 22 H 4.957544 4.183857 3.669264 2.835476 2.257475 23 H 4.431367 4.154728 4.446419 2.238125 2.914964 21 22 23 21 H 0.000000 22 H 4.498093 0.000000 23 H 5.003175 1.796173 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339114 -0.419532 -0.816078 2 6 0 1.480364 -1.284004 -0.113748 3 6 0 2.234448 0.950283 -0.558829 4 6 0 1.286268 1.364194 0.374904 5 6 0 -0.299135 -0.659973 -1.128543 6 6 0 0.953945 0.509286 1.544382 7 6 0 -0.333865 0.748353 -1.044492 8 6 0 1.134531 -0.948547 1.303408 9 6 0 -1.494744 1.116511 -0.207095 10 8 0 -2.105817 -0.058103 0.276163 11 6 0 -1.403782 -1.156259 -0.251732 12 8 0 -1.788804 -2.258758 0.105070 13 8 0 -2.020270 2.165717 0.130413 14 1 0 2.938103 -0.789680 -1.660065 15 1 0 1.448258 -2.356787 -0.369606 16 1 0 2.739976 1.680684 -1.207090 17 1 0 1.024660 2.429906 0.464259 18 1 0 -0.020500 -1.233862 -2.022327 19 1 0 1.622745 0.834160 2.391387 20 1 0 -0.100604 0.715270 1.879981 21 1 0 0.095817 1.445596 -1.762911 22 1 0 0.214618 -1.505985 1.629272 23 1 0 1.973184 -1.332019 1.950862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202838 0.8635451 0.6683040 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 469.3670463118 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 -0.023932 -0.008996 -0.000160 Ang= -2.93 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) = -0.473570232635E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 -0.004393267 -0.000988127 0.011500161 2 6 0.004874504 0.005110227 -0.007623703 3 6 -0.002762719 -0.001718754 0.002893915 4 6 0.004168846 -0.001796379 -0.004036796 5 6 -0.000947721 -0.002221388 -0.002512208 6 6 -0.015897869 -0.004026663 -0.016703078 7 6 0.003411294 0.001047909 0.000748313 8 6 0.016412066 0.000564098 0.017539511 9 6 -0.004633171 0.001274310 -0.001709082 10 8 -0.000417467 0.000035109 0.001076821 11 6 0.002381880 0.003915955 0.002099400 12 8 0.000775031 -0.001583214 -0.000863351 13 8 0.000066739 0.000598311 -0.000631833 14 1 -0.000364686 0.000747149 -0.000214895 15 1 -0.001164136 -0.001862560 -0.000662853 16 1 0.000185105 0.001406501 -0.000185225 17 1 -0.000727093 -0.000836634 -0.000034572 18 1 -0.001511000 0.004511434 -0.000909083 19 1 -0.001134956 0.000377906 -0.000840126 20 1 -0.000905543 -0.000977463 -0.000944209 21 1 -0.000374203 -0.002731091 -0.000520569 22 1 0.001429171 -0.001321531 0.001730324 23 1 0.001529194 0.000474895 0.000803136 ------------------------------------------------------------------- Cartesian Forces: Max 0.017539511 RMS 0.004785044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023340673 RMS 0.002449839 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08251 -0.00371 0.00292 0.00823 0.00877 Eigenvalues --- 0.00939 0.01114 0.01460 0.01721 0.02059 Eigenvalues --- 0.02151 0.02459 0.02655 0.03053 0.03115 Eigenvalues --- 0.03424 0.03610 0.03645 0.03761 0.03837 Eigenvalues --- 0.03890 0.04219 0.04245 0.04446 0.04915 Eigenvalues --- 0.05748 0.05900 0.06325 0.06470 0.07179 Eigenvalues --- 0.07854 0.08945 0.09359 0.09492 0.10238 Eigenvalues --- 0.12947 0.13907 0.16326 0.16987 0.20468 Eigenvalues --- 0.22049 0.27485 0.29133 0.30049 0.30498 Eigenvalues --- 0.31816 0.32898 0.32914 0.32973 0.33702 Eigenvalues --- 0.34568 0.34783 0.35201 0.36695 0.37057 Eigenvalues --- 0.38171 0.39967 0.43006 0.49935 0.54700 Eigenvalues --- 0.70385 1.22786 1.24406 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 D5 1 0.63541 0.55013 -0.13504 -0.12513 0.11434 D60 D58 R1 D29 D35 1 0.11377 -0.11310 -0.10900 -0.10647 0.10216 RFO step: Lambda0=4.773277389D-05 Lambda=-7.67032684D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.10369712 RMS(Int)= 0.00420103 Iteration 2 RMS(Cart)= 0.00501576 RMS(Int)= 0.00080200 Iteration 3 RMS(Cart)= 0.00001145 RMS(Int)= 0.00080194 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65776 -0.00967 0.00000 -0.02833 -0.02894 2.62882 R2 2.64124 0.00388 0.00000 -0.00294 -0.00329 2.63796 R3 2.07708 -0.00046 0.00000 0.00092 0.00092 2.07799 R4 4.04677 -0.00197 0.00000 0.06741 0.06773 4.11450 R5 2.82858 -0.00539 0.00000 -0.02308 -0.02267 2.80591 R6 2.08501 -0.00121 0.00000 -0.00371 -0.00371 2.08130 R7 2.63359 -0.00189 0.00000 -0.00630 -0.00599 2.62761 R8 2.07809 -0.00016 0.00000 0.00119 0.00119 2.07927 R9 2.80863 -0.00036 0.00000 -0.00517 -0.00572 2.80291 R10 4.23348 -0.00251 0.00000 -0.12664 -0.12661 4.10687 R11 2.08056 0.00073 0.00000 0.00210 0.00210 2.08266 R12 2.66689 -0.00119 0.00000 -0.01058 -0.00994 2.65695 R13 2.82534 -0.00115 0.00000 -0.00544 -0.00553 2.81981 R14 2.07512 -0.00312 0.00000 -0.00872 -0.00872 2.06640 R15 2.81306 0.02334 0.00000 0.17755 0.17714 2.99020 R16 2.12983 0.00095 0.00000 -0.00766 -0.00766 2.12217 R17 2.12721 0.00085 0.00000 -0.00129 -0.00129 2.12591 R18 2.79297 0.00263 0.00000 0.01071 0.01076 2.80373 R19 2.05876 0.00131 0.00000 0.00125 0.00125 2.06001 R20 2.12387 0.00111 0.00000 -0.00336 -0.00336 2.12051 R21 2.12927 0.00087 0.00000 -0.00408 -0.00408 2.12518 R22 2.66355 0.00285 0.00000 0.00203 0.00213 2.66568 R23 2.30742 0.00011 0.00000 -0.00066 -0.00066 2.30676 R24 2.65738 0.00272 0.00000 0.00531 0.00534 2.66272 R25 2.30752 -0.00113 0.00000 -0.00076 -0.00076 2.30676 A1 2.05417 0.00288 0.00000 0.02012 0.01873 2.07290 A2 2.10506 -0.00102 0.00000 -0.00115 -0.00034 2.10471 A3 2.10852 -0.00188 0.00000 -0.01720 -0.01676 2.09176 A4 1.66255 -0.00088 0.00000 0.04312 0.04121 1.70376 A5 2.06703 0.00188 0.00000 0.00161 0.00201 2.06904 A6 2.09394 0.00018 0.00000 0.00180 0.00177 2.09570 A7 1.76334 -0.00157 0.00000 -0.07754 -0.07672 1.68662 A8 1.72062 0.00086 0.00000 -0.00430 -0.00322 1.71740 A9 2.01610 -0.00127 0.00000 0.01424 0.01314 2.02925 A10 2.05482 0.00146 0.00000 0.01561 0.01508 2.06990 A11 2.10369 -0.00095 0.00000 -0.01049 -0.01020 2.09349 A12 2.10652 -0.00053 0.00000 -0.00475 -0.00462 2.10190 A13 2.10422 -0.00061 0.00000 0.00293 0.00415 2.10836 A14 1.55668 -0.00042 0.00000 0.04690 0.04757 1.60425 A15 2.09847 0.00206 0.00000 0.02400 0.02367 2.12214 A16 1.75048 -0.00097 0.00000 -0.04849 -0.05191 1.69857 A17 2.02616 -0.00109 0.00000 -0.01985 -0.02073 2.00542 A18 1.71699 0.00052 0.00000 -0.01730 -0.01696 1.70003 A19 1.85774 0.00270 0.00000 -0.00720 -0.00916 1.84858 A20 1.81246 -0.00210 0.00000 -0.01166 -0.01085 1.80162 A21 1.59336 -0.00147 0.00000 0.01100 0.01173 1.60509 A22 1.85265 0.00115 0.00000 0.00449 0.00459 1.85724 A23 2.18493 -0.00127 0.00000 0.00365 0.00397 2.18890 A24 2.08441 0.00060 0.00000 -0.00480 -0.00501 2.07940 A25 1.99195 -0.00330 0.00000 -0.01913 -0.02113 1.97082 A26 1.86801 0.00118 0.00000 0.03419 0.03492 1.90293 A27 1.91644 -0.00039 0.00000 -0.01005 -0.01007 1.90637 A28 1.90918 0.00102 0.00000 -0.01272 -0.01123 1.89795 A29 1.91890 0.00237 0.00000 -0.00685 -0.00734 1.91156 A30 1.85367 -0.00074 0.00000 0.01827 0.01793 1.87160 A31 1.86948 0.00014 0.00000 0.01974 0.01639 1.88587 A32 1.71184 -0.00210 0.00000 -0.10564 -0.10440 1.60744 A33 1.52743 0.00114 0.00000 0.03207 0.03310 1.56053 A34 1.87722 0.00132 0.00000 0.00021 -0.00012 1.87710 A35 2.20147 -0.00159 0.00000 0.00844 0.00784 2.20930 A36 2.12232 0.00051 0.00000 0.01055 0.01043 2.13275 A37 1.98316 -0.00146 0.00000 -0.02469 -0.02618 1.95698 A38 1.93100 -0.00098 0.00000 0.00729 0.00776 1.93875 A39 1.87108 -0.00059 0.00000 0.01403 0.01390 1.88498 A40 1.91718 0.00185 0.00000 -0.00261 -0.00265 1.91453 A41 1.90770 0.00137 0.00000 -0.01081 -0.00984 1.89786 A42 1.84815 -0.00012 0.00000 0.02010 0.01974 1.86789 A43 1.90413 -0.00252 0.00000 -0.00412 -0.00419 1.89994 A44 2.35846 0.00064 0.00000 -0.00315 -0.00312 2.35534 A45 2.02053 0.00188 0.00000 0.00726 0.00730 2.02783 A46 1.88141 0.00081 0.00000 -0.00129 -0.00134 1.88007 A47 1.90688 -0.00070 0.00000 0.00024 0.00000 1.90687 A48 2.35185 -0.00034 0.00000 0.00073 0.00084 2.35270 A49 2.02414 0.00105 0.00000 -0.00079 -0.00070 2.02345 D1 1.21977 -0.00212 0.00000 -0.06220 -0.06346 1.15631 D2 -0.62270 -0.00023 0.00000 0.00229 0.00124 -0.62146 D3 3.01864 -0.00161 0.00000 -0.04040 -0.04117 2.97747 D4 -1.73542 -0.00183 0.00000 -0.07098 -0.07179 -1.80721 D5 2.70529 0.00006 0.00000 -0.00649 -0.00708 2.69821 D6 0.06345 -0.00132 0.00000 -0.04918 -0.04950 0.01396 D7 -0.00057 -0.00068 0.00000 -0.04128 -0.04197 -0.04254 D8 -2.93999 -0.00050 0.00000 -0.04288 -0.04294 -2.98293 D9 2.95423 -0.00088 0.00000 -0.03067 -0.03190 2.92233 D10 0.01481 -0.00070 0.00000 -0.03227 -0.03287 -0.01807 D11 -0.89885 0.00151 0.00000 0.11985 0.12020 -0.77865 D12 -2.85017 0.00008 0.00000 0.12248 0.12298 -2.72719 D13 1.32502 0.00026 0.00000 0.12622 0.12664 1.45166 D14 1.20141 0.00288 0.00000 0.11648 0.11543 1.31684 D15 -0.74992 0.00144 0.00000 0.11911 0.11821 -0.63170 D16 -2.85791 0.00163 0.00000 0.12285 0.12187 -2.73603 D17 -3.01800 0.00136 0.00000 0.10881 0.10898 -2.90902 D18 1.31386 -0.00007 0.00000 0.11144 0.11176 1.42562 D19 -0.79413 0.00011 0.00000 0.11517 0.11542 -0.67871 D20 0.65720 -0.00113 0.00000 0.05111 0.05116 0.70836 D21 2.82325 -0.00054 0.00000 0.03481 0.03426 2.85751 D22 -1.45247 -0.00152 0.00000 0.07031 0.07015 -1.38232 D23 -1.12693 0.00026 0.00000 0.04593 0.04756 -1.07937 D24 1.03913 0.00084 0.00000 0.02964 0.03065 1.06978 D25 3.04659 -0.00014 0.00000 0.06513 0.06655 3.11313 D26 -2.96236 0.00054 0.00000 0.08863 0.08893 -2.87343 D27 -0.79631 0.00113 0.00000 0.07234 0.07203 -0.72428 D28 1.21115 0.00015 0.00000 0.10783 0.10792 1.31907 D29 0.57696 -0.00007 0.00000 0.00688 0.00582 0.58278 D30 -1.19441 0.00137 0.00000 0.03499 0.03721 -1.15721 D31 -2.92630 0.00085 0.00000 0.02556 0.02548 -2.90082 D32 -2.76714 -0.00030 0.00000 0.00778 0.00613 -2.76101 D33 1.74467 0.00115 0.00000 0.03590 0.03752 1.78219 D34 0.01278 0.00062 0.00000 0.02647 0.02579 0.03857 D35 -0.49974 0.00145 0.00000 0.07046 0.06990 -0.42984 D36 1.61512 0.00149 0.00000 0.06659 0.06671 1.68184 D37 -2.66321 0.00106 0.00000 0.10144 0.10191 -2.56130 D38 1.16178 0.00022 0.00000 0.09718 0.09528 1.25707 D39 -3.00653 0.00026 0.00000 0.09330 0.09209 -2.91444 D40 -1.00168 -0.00017 0.00000 0.12815 0.12729 -0.87439 D41 2.98919 -0.00006 0.00000 0.04401 0.04299 3.03218 D42 -1.17913 -0.00002 0.00000 0.04013 0.03980 -1.13933 D43 0.82572 -0.00045 0.00000 0.07498 0.07500 0.90072 D44 1.19708 -0.00350 0.00000 0.04107 0.04139 1.23847 D45 3.13884 -0.00285 0.00000 0.00594 0.00600 -3.13835 D46 -1.02250 -0.00225 0.00000 0.01725 0.01692 -1.00559 D47 -0.91389 -0.00270 0.00000 0.03304 0.03373 -0.88016 D48 1.02786 -0.00205 0.00000 -0.00210 -0.00166 1.02620 D49 -3.13348 -0.00145 0.00000 0.00921 0.00926 -3.12422 D50 -2.98369 -0.00145 0.00000 0.07179 0.07178 -2.91191 D51 -1.04194 -0.00079 0.00000 0.03666 0.03639 -1.00554 D52 1.07991 -0.00019 0.00000 0.04797 0.04731 1.12722 D53 -0.16383 -0.00025 0.00000 -0.09849 -0.09863 -0.26246 D54 -1.98905 0.00152 0.00000 0.01200 0.01181 -1.97724 D55 1.57642 0.00067 0.00000 -0.03703 -0.03758 1.53883 D56 1.75945 -0.00100 0.00000 -0.11270 -0.11269 1.64675 D57 -0.06578 0.00077 0.00000 -0.00221 -0.00225 -0.06803 D58 -2.78349 -0.00008 0.00000 -0.05124 -0.05164 -2.83514 D59 -1.97374 0.00013 0.00000 -0.10892 -0.10860 -2.08234 D60 2.48422 0.00191 0.00000 0.00157 0.00185 2.48607 D61 -0.23350 0.00105 0.00000 -0.04746 -0.04755 -0.28104 D62 2.00498 0.00177 0.00000 -0.02896 -0.03050 1.97449 D63 -1.10767 0.00122 0.00000 -0.03697 -0.03818 -1.14585 D64 0.04996 -0.00080 0.00000 -0.01788 -0.01763 0.03233 D65 -3.06270 -0.00135 0.00000 -0.02589 -0.02531 -3.08801 D66 -2.54091 -0.00108 0.00000 -0.02458 -0.02479 -2.56570 D67 0.62962 -0.00163 0.00000 -0.03259 -0.03247 0.59715 D68 -0.10437 0.00056 0.00000 -0.08485 -0.08422 -0.18859 D69 -2.27789 0.00150 0.00000 -0.07418 -0.07343 -2.35133 D70 1.98461 -0.00019 0.00000 -0.09073 -0.09005 1.89456 D71 -2.19626 0.00052 0.00000 -0.10681 -0.10684 -2.30310 D72 1.91340 0.00145 0.00000 -0.09614 -0.09605 1.81735 D73 -0.10728 -0.00023 0.00000 -0.11269 -0.11267 -0.21995 D74 2.05777 -0.00053 0.00000 -0.11761 -0.11782 1.93996 D75 -0.11575 0.00040 0.00000 -0.10693 -0.10703 -0.22278 D76 -2.13643 -0.00128 0.00000 -0.12348 -0.12365 -2.26008 D77 -1.87406 -0.00036 0.00000 0.04151 0.04239 -1.83166 D78 1.28083 -0.00020 0.00000 0.04223 0.04300 1.32383 D79 0.06143 -0.00067 0.00000 0.02145 0.02125 0.08268 D80 -3.06687 -0.00051 0.00000 0.02217 0.02185 -3.04501 D81 2.80238 -0.00050 0.00000 0.06733 0.06740 2.86979 D82 -0.32591 -0.00034 0.00000 0.06805 0.06801 -0.25790 D83 -0.02933 0.00017 0.00000 -0.03261 -0.03218 -0.06150 D84 3.10185 0.00004 0.00000 -0.03324 -0.03272 3.06913 D85 -0.01200 0.00044 0.00000 0.03154 0.03117 0.01917 D86 3.10674 0.00085 0.00000 0.03789 0.03725 -3.13920 Item Value Threshold Converged? Maximum Force 0.023341 0.000450 NO RMS Force 0.002450 0.000300 NO Maximum Displacement 0.515360 0.001800 NO RMS Displacement 0.104400 0.001200 NO Predicted change in Energy=-5.695244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872326 0.703736 -0.717418 2 6 0 1.357882 0.825412 0.569336 3 6 0 0.984888 0.550961 -1.784084 4 6 0 -0.376493 0.474976 -1.511552 5 6 0 0.521871 -1.178019 0.736609 6 6 0 -0.968122 1.231326 -0.381109 7 6 0 -0.138353 -1.423142 -0.480293 8 6 0 0.081297 1.560239 0.756587 9 6 0 -1.590995 -1.510678 -0.191434 10 8 0 -1.803989 -1.210602 1.170342 11 6 0 -0.543210 -1.018339 1.769424 12 8 0 -0.553262 -0.750765 2.960380 13 8 0 -2.585182 -1.784770 -0.844528 14 1 0 2.950649 0.559827 -0.877692 15 1 0 2.032735 0.791267 1.439069 16 1 0 1.367352 0.303870 -2.785752 17 1 0 -1.099126 0.134438 -2.270793 18 1 0 1.488397 -1.597684 1.028898 19 1 0 -1.394227 2.195357 -0.768684 20 1 0 -1.821238 0.640748 0.053633 21 1 0 0.300708 -1.846199 -1.383946 22 1 0 -0.368003 1.339389 1.760841 23 1 0 0.307424 2.661597 0.732104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391112 0.000000 3 C 1.395946 2.398548 0.000000 4 C 2.395865 2.731475 1.390470 0.000000 5 C 2.734763 2.177299 3.091545 2.931498 0.000000 6 C 2.908540 2.545271 2.499097 1.483237 3.045376 7 C 2.936438 2.897660 2.618897 2.173260 1.405999 8 C 2.472665 1.484824 2.879259 2.555743 2.773546 9 C 4.144260 3.838225 3.663614 2.675921 2.331552 10 O 4.554517 3.808410 4.428270 3.474403 2.366181 11 C 3.871013 2.907539 4.174351 3.608682 1.492180 12 O 4.639532 3.442949 5.154643 4.640244 2.506714 13 O 5.106682 4.935566 4.368501 3.229501 3.538633 14 H 1.099626 2.168255 2.164681 3.388045 3.394855 15 H 2.164216 1.101376 3.397713 3.822380 2.579582 16 H 2.166310 3.395395 1.100305 2.166532 3.913804 17 H 3.400971 3.818464 2.180250 1.102094 3.659870 18 H 2.914371 2.469742 3.575341 3.771952 1.093492 19 H 3.591369 3.352782 3.065170 2.132450 4.161370 20 H 3.773713 3.225966 3.355534 2.136486 3.043769 21 H 3.068618 3.474253 2.524794 2.421309 2.234308 22 H 3.400720 2.159291 3.875362 3.384647 2.859767 23 H 2.895385 2.121681 3.353349 3.206719 3.845602 6 7 8 9 10 6 C 0.000000 7 C 2.782904 0.000000 8 C 1.582345 3.237078 0.000000 9 C 2.818251 1.483668 3.622960 0.000000 10 O 3.011426 2.354594 3.376840 1.410619 0.000000 11 C 3.141072 2.321422 2.839879 2.277107 1.409051 12 O 3.907217 3.530223 3.255780 3.404158 2.231592 13 O 3.453473 2.500083 4.567577 1.220682 2.235987 14 H 4.006778 3.692157 3.450343 5.038301 5.471329 15 H 3.537209 3.647078 2.205722 4.592267 4.335913 16 H 3.478063 3.250363 3.972476 4.333001 5.291664 17 H 2.188888 2.560279 3.548427 2.696679 3.761300 18 H 4.003237 2.225857 3.467933 3.313524 3.318078 19 H 1.123003 3.841083 2.215175 3.755880 3.940594 20 H 1.124985 2.716030 2.226937 2.177545 2.162136 21 H 3.476604 1.090110 4.029124 2.261239 3.370181 22 H 2.227054 3.564687 1.122127 3.664692 2.985497 23 H 2.216289 4.284123 1.124599 4.675981 4.432159 11 12 13 14 15 11 C 0.000000 12 O 1.220686 0.000000 13 O 3.404381 4.435673 0.000000 14 H 4.658850 5.359650 6.011960 0.000000 15 H 3.165328 3.373371 5.759856 2.502701 0.000000 16 H 5.113522 6.149720 4.873735 2.492596 4.304579 17 H 4.238076 5.333547 2.815307 4.303761 4.899292 18 H 2.238626 2.935348 4.487625 3.229260 2.484277 19 H 4.182591 4.826259 4.155181 4.643790 4.311579 20 H 2.707372 3.463128 2.696931 4.862594 4.098195 21 H 3.367683 4.560966 2.936512 3.614892 4.233859 22 H 2.364245 2.417015 4.632947 4.310803 2.483449 23 H 3.916828 4.165358 5.533816 3.741058 2.640953 16 17 18 19 20 16 H 0.000000 17 H 2.525353 0.000000 18 H 4.264049 4.536903 0.000000 19 H 3.908019 2.567256 5.091953 0.000000 20 H 4.282839 2.486112 4.112834 1.809794 0.000000 21 H 2.779494 2.582432 2.700774 4.425554 3.571301 22 H 4.975466 4.270892 3.550825 2.860824 2.348308 23 H 4.365505 4.169209 4.429928 2.316325 3.012533 21 22 23 21 H 0.000000 22 H 4.526017 0.000000 23 H 4.979753 1.806304 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426232 -0.267820 -0.686618 2 6 0 1.590145 -1.236953 -0.141703 3 6 0 2.197101 1.072280 -0.369920 4 6 0 1.109989 1.388951 0.437120 5 6 0 -0.236443 -0.656273 -1.174668 6 6 0 0.665385 0.465354 1.509168 7 6 0 -0.300831 0.745421 -1.085547 8 6 0 1.077884 -1.037960 1.237678 9 6 0 -1.463799 1.086333 -0.229653 10 8 0 -2.022282 -0.105921 0.276780 11 6 0 -1.313282 -1.185061 -0.287312 12 8 0 -1.679099 -2.299388 0.051108 13 8 0 -2.016918 2.123123 0.100790 14 1 0 3.142265 -0.528113 -1.479537 15 1 0 1.649890 -2.278786 -0.493902 16 1 0 2.745481 1.863979 -0.902050 17 1 0 0.747882 2.425009 0.537480 18 1 0 0.043755 -1.222262 -2.067344 19 1 0 1.115701 0.792625 2.484486 20 1 0 -0.452162 0.534779 1.618071 21 1 0 0.139132 1.461472 -1.779841 22 1 0 0.205861 -1.712851 1.445690 23 1 0 1.894308 -1.324002 1.956257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2302231 0.9070524 0.6851259 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8402511316 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999430 -0.015524 0.023243 -0.018907 Ang= -3.87 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) = -0.420641740715E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-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 0.003523601 -0.003070295 0.001199919 2 6 -0.001114374 0.003416281 0.001014638 3 6 -0.000888013 -0.002604601 -0.002664064 4 6 0.000999333 0.004324401 0.000209404 5 6 0.000477490 -0.003823763 -0.000924633 6 6 0.020680170 0.011001655 0.024740877 7 6 -0.000412435 -0.002102216 -0.001233098 8 6 -0.023752087 -0.004891259 -0.022823327 9 6 -0.001774516 -0.007253095 -0.000669350 10 8 -0.000543020 -0.005830375 0.002703574 11 6 0.001238185 0.000860209 0.002149955 12 8 0.000057649 -0.001997053 0.000668202 13 8 -0.000380141 0.000449943 -0.000249698 14 1 0.000505973 0.000508601 -0.000138317 15 1 -0.000407736 -0.001335299 0.000820373 16 1 0.000011181 0.000691151 -0.000389258 17 1 0.001048409 0.000324325 -0.002514643 18 1 0.002226133 0.005078005 -0.001146534 19 1 0.001684969 -0.000349167 0.000981480 20 1 -0.000741395 0.010772739 0.000656610 21 1 -0.000447765 -0.004567181 0.000586575 22 1 -0.000745396 0.001559830 -0.001961336 23 1 -0.001246216 -0.001162835 -0.001017348 ------------------------------------------------------------------- Cartesian Forces: Max 0.024740877 RMS 0.006219778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030333617 RMS 0.004179869 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 --- -0.08210 -0.01223 0.00307 0.00831 0.00878 Eigenvalues --- 0.00935 0.01083 0.01469 0.01747 0.02128 Eigenvalues --- 0.02203 0.02509 0.02681 0.03107 0.03288 Eigenvalues --- 0.03499 0.03606 0.03666 0.03744 0.03870 Eigenvalues --- 0.04064 0.04218 0.04242 0.04434 0.05613 Eigenvalues --- 0.05904 0.06198 0.06374 0.06900 0.07670 Eigenvalues --- 0.07860 0.09344 0.09430 0.10173 0.10722 Eigenvalues --- 0.12871 0.13898 0.16311 0.16988 0.20908 Eigenvalues --- 0.24431 0.27340 0.29084 0.30082 0.30899 Eigenvalues --- 0.31767 0.32906 0.32927 0.32972 0.33699 Eigenvalues --- 0.34562 0.34753 0.35207 0.36704 0.37238 Eigenvalues --- 0.38138 0.40085 0.43112 0.49783 0.54678 Eigenvalues --- 0.70304 1.22779 1.24402 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 D58 1 -0.62521 -0.55389 0.13627 0.12672 0.11776 D5 D60 R1 D81 D29 1 -0.11454 -0.11425 0.11164 -0.10864 0.10862 RFO step: Lambda0=1.837398630D-04 Lambda=-1.79408217D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.11113832 RMS(Int)= 0.00453763 Iteration 2 RMS(Cart)= 0.00592714 RMS(Int)= 0.00105374 Iteration 3 RMS(Cart)= 0.00001445 RMS(Int)= 0.00105367 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62882 -0.00107 0.00000 0.00823 0.00848 2.63731 R2 2.63796 -0.00369 0.00000 -0.00253 -0.00262 2.63534 R3 2.07799 0.00045 0.00000 -0.00011 -0.00011 2.07788 R4 4.11450 0.00337 0.00000 -0.03829 -0.03750 4.07699 R5 2.80591 0.00604 0.00000 0.01227 0.01153 2.81744 R6 2.08130 0.00044 0.00000 -0.00347 -0.00347 2.07783 R7 2.62761 -0.00210 0.00000 -0.00641 -0.00678 2.62082 R8 2.07927 0.00020 0.00000 0.00046 0.00046 2.07974 R9 2.80291 0.01019 0.00000 0.02635 0.02602 2.82893 R10 4.10687 0.01458 0.00000 0.07382 0.07391 4.18077 R11 2.08266 0.00094 0.00000 0.00319 0.00319 2.08585 R12 2.65695 0.00512 0.00000 0.00814 0.00942 2.66638 R13 2.81981 0.00194 0.00000 0.00495 0.00565 2.82546 R14 2.06640 -0.00029 0.00000 -0.00185 -0.00185 2.06455 R15 2.99020 -0.03033 0.00000 -0.12167 -0.12286 2.86734 R16 2.12217 -0.00128 0.00000 0.00096 0.00096 2.12312 R17 2.12591 -0.00484 0.00000 -0.00805 -0.00805 2.11786 R18 2.80373 0.00323 0.00000 0.01147 0.01078 2.81451 R19 2.06001 0.00111 0.00000 0.00448 0.00448 2.06449 R20 2.12051 -0.00176 0.00000 -0.00396 -0.00396 2.11655 R21 2.12518 -0.00137 0.00000 0.00303 0.00303 2.12821 R22 2.66568 0.00010 0.00000 0.00131 0.00088 2.66657 R23 2.30676 0.00034 0.00000 -0.00110 -0.00110 2.30565 R24 2.66272 -0.00060 0.00000 -0.00307 -0.00266 2.66006 R25 2.30676 0.00021 0.00000 0.00005 0.00005 2.30682 A1 2.07290 -0.00170 0.00000 -0.01270 -0.01385 2.05905 A2 2.10471 0.00074 0.00000 0.01211 0.01230 2.11702 A3 2.09176 0.00122 0.00000 0.00646 0.00674 2.09849 A4 1.70376 -0.00442 0.00000 -0.04038 -0.04018 1.66358 A5 2.06904 -0.00170 0.00000 -0.02587 -0.02434 2.04470 A6 2.09570 -0.00111 0.00000 -0.01180 -0.01313 2.08257 A7 1.68662 0.00959 0.00000 0.08266 0.08059 1.76721 A8 1.71740 -0.00319 0.00000 -0.03233 -0.03279 1.68460 A9 2.02925 0.00206 0.00000 0.03445 0.03450 2.06374 A10 2.06990 -0.00130 0.00000 -0.01114 -0.01316 2.05674 A11 2.09349 0.00096 0.00000 0.00988 0.01023 2.10372 A12 2.10190 0.00072 0.00000 0.00963 0.01026 2.11216 A13 2.10836 -0.00191 0.00000 -0.00852 -0.00692 2.10144 A14 1.60425 -0.00527 0.00000 -0.05727 -0.05856 1.54570 A15 2.12214 -0.00201 0.00000 -0.01655 -0.01664 2.10550 A16 1.69857 0.01019 0.00000 0.08512 0.08440 1.78297 A17 2.00542 0.00284 0.00000 0.01634 0.01451 2.01993 A18 1.70003 -0.00134 0.00000 0.00193 0.00196 1.70199 A19 1.84858 0.00020 0.00000 0.04143 0.03841 1.88700 A20 1.80162 0.00583 0.00000 0.08856 0.08807 1.88969 A21 1.60509 -0.00435 0.00000 -0.09909 -0.09650 1.50859 A22 1.85724 -0.00145 0.00000 -0.00129 -0.00342 1.85382 A23 2.18890 0.00360 0.00000 0.04639 0.04615 2.23506 A24 2.07940 -0.00269 0.00000 -0.05590 -0.05346 2.02593 A25 1.97082 0.00094 0.00000 0.00828 0.00690 1.97772 A26 1.90293 -0.00041 0.00000 -0.00784 -0.00755 1.89537 A27 1.90637 0.00452 0.00000 0.02283 0.02333 1.92970 A28 1.89795 0.00014 0.00000 0.01675 0.01786 1.91580 A29 1.91156 -0.00353 0.00000 -0.01759 -0.01799 1.89357 A30 1.87160 -0.00182 0.00000 -0.02429 -0.02438 1.84722 A31 1.88587 -0.00585 0.00000 -0.07832 -0.07926 1.80661 A32 1.60744 0.00957 0.00000 0.05005 0.05079 1.65822 A33 1.56053 -0.00052 0.00000 0.05182 0.05279 1.61332 A34 1.87710 -0.00138 0.00000 -0.00300 -0.00116 1.87594 A35 2.20930 0.00316 0.00000 0.01246 0.01256 2.22187 A36 2.13275 -0.00290 0.00000 -0.02053 -0.02277 2.10998 A37 1.95698 0.00375 0.00000 0.00304 -0.00006 1.95691 A38 1.93875 0.00197 0.00000 0.01210 0.01302 1.95177 A39 1.88498 -0.00235 0.00000 -0.02668 -0.02590 1.85909 A40 1.91453 -0.00321 0.00000 0.00864 0.00866 1.92319 A41 1.89786 -0.00085 0.00000 -0.00435 -0.00284 1.89503 A42 1.86789 0.00051 0.00000 0.00647 0.00611 1.87400 A43 1.89994 0.00123 0.00000 0.00071 -0.00017 1.89977 A44 2.35534 -0.00054 0.00000 -0.00583 -0.00546 2.34988 A45 2.02783 -0.00070 0.00000 0.00492 0.00531 2.03314 A46 1.88007 -0.00034 0.00000 0.00125 0.00157 1.88164 A47 1.90687 0.00201 0.00000 0.00341 0.00417 1.91105 A48 2.35270 -0.00089 0.00000 -0.00324 -0.00436 2.34833 A49 2.02345 -0.00107 0.00000 0.00082 -0.00029 2.02316 D1 1.15631 0.00737 0.00000 0.03488 0.03350 1.18980 D2 -0.62146 -0.00080 0.00000 -0.03140 -0.03084 -0.65231 D3 2.97747 0.00047 0.00000 -0.03250 -0.03276 2.94471 D4 -1.80721 0.00563 0.00000 -0.00324 -0.00410 -1.81131 D5 2.69821 -0.00254 0.00000 -0.06952 -0.06844 2.62977 D6 0.01396 -0.00128 0.00000 -0.07062 -0.07035 -0.05639 D7 -0.04254 0.00078 0.00000 -0.01944 -0.01879 -0.06133 D8 -2.98293 -0.00144 0.00000 -0.06705 -0.06595 -3.04888 D9 2.92233 0.00246 0.00000 0.01899 0.01900 2.94133 D10 -0.01807 0.00025 0.00000 -0.02861 -0.02816 -0.04622 D11 -0.77865 -0.00494 0.00000 0.04806 0.05052 -0.72813 D12 -2.72719 -0.00575 0.00000 -0.00112 -0.00237 -2.72957 D13 1.45166 -0.00271 0.00000 0.07040 0.07193 1.52359 D14 1.31684 -0.00550 0.00000 0.03117 0.03314 1.34998 D15 -0.63170 -0.00632 0.00000 -0.01800 -0.01975 -0.65145 D16 -2.73603 -0.00327 0.00000 0.05351 0.05455 -2.68148 D17 -2.90902 -0.00185 0.00000 0.07885 0.07993 -2.82910 D18 1.42562 -0.00266 0.00000 0.02968 0.02704 1.45265 D19 -0.67871 0.00038 0.00000 0.10119 0.10134 -0.57737 D20 0.70836 0.00156 0.00000 0.09321 0.09389 0.80225 D21 2.85751 0.00156 0.00000 0.11557 0.11498 2.97249 D22 -1.38232 0.00187 0.00000 0.11422 0.11397 -1.26836 D23 -1.07937 0.00152 0.00000 0.09819 0.10107 -0.97830 D24 1.06978 0.00152 0.00000 0.12056 0.12216 1.19194 D25 3.11313 0.00184 0.00000 0.11920 0.12115 -3.04891 D26 -2.87343 -0.00043 0.00000 0.08303 0.08369 -2.78974 D27 -0.72428 -0.00043 0.00000 0.10539 0.10478 -0.61950 D28 1.31907 -0.00012 0.00000 0.10404 0.10377 1.42284 D29 0.58278 0.00167 0.00000 0.01732 0.01777 0.60055 D30 -1.15721 -0.00679 0.00000 -0.04633 -0.04461 -1.20182 D31 -2.90082 -0.00160 0.00000 -0.01019 -0.00945 -2.91027 D32 -2.76101 0.00392 0.00000 0.06517 0.06514 -2.69587 D33 1.78219 -0.00454 0.00000 0.00152 0.00276 1.78495 D34 0.03857 0.00066 0.00000 0.03767 0.03793 0.07650 D35 -0.42984 -0.00329 0.00000 0.03410 0.03378 -0.39606 D36 1.68184 -0.00279 0.00000 0.05530 0.05572 1.73756 D37 -2.56130 -0.00265 0.00000 0.03460 0.03515 -2.52614 D38 1.25707 -0.00363 0.00000 0.01713 0.01446 1.27153 D39 -2.91444 -0.00313 0.00000 0.03833 0.03640 -2.87804 D40 -0.87439 -0.00299 0.00000 0.01763 0.01583 -0.85856 D41 3.03218 0.00060 0.00000 0.06564 0.06528 3.09746 D42 -1.13933 0.00111 0.00000 0.08684 0.08722 -1.05210 D43 0.90072 0.00124 0.00000 0.06614 0.06665 0.96737 D44 1.23847 0.00356 0.00000 0.10430 0.10275 1.34122 D45 -3.13835 0.00463 0.00000 0.10708 0.10478 -3.03357 D46 -1.00559 0.00181 0.00000 0.08899 0.08920 -0.91639 D47 -0.88016 0.00521 0.00000 0.11273 0.11255 -0.76762 D48 1.02620 0.00627 0.00000 0.11551 0.11458 1.14078 D49 -3.12422 0.00345 0.00000 0.09741 0.09900 -3.02522 D50 -2.91191 0.00043 0.00000 0.07772 0.07692 -2.83499 D51 -1.00554 0.00150 0.00000 0.08050 0.07895 -0.92660 D52 1.12722 -0.00132 0.00000 0.06241 0.06337 1.19059 D53 -0.26246 0.00177 0.00000 -0.08174 -0.08114 -0.34360 D54 -1.97724 -0.00622 0.00000 -0.10763 -0.10782 -2.08506 D55 1.53883 -0.00223 0.00000 -0.07138 -0.07129 1.46754 D56 1.64675 0.00779 0.00000 0.03392 0.03459 1.68134 D57 -0.06803 -0.00021 0.00000 0.00802 0.00791 -0.06012 D58 -2.83514 0.00378 0.00000 0.04427 0.04443 -2.79071 D59 -2.08234 0.00562 0.00000 -0.00679 -0.00603 -2.08837 D60 2.48607 -0.00238 0.00000 -0.03269 -0.03271 2.45336 D61 -0.28104 0.00161 0.00000 0.00356 0.00382 -0.27723 D62 1.97449 0.00358 0.00000 0.08110 0.08088 2.05536 D63 -1.14585 0.00047 0.00000 0.01808 0.01792 -1.12793 D64 0.03233 0.00151 0.00000 -0.00032 -0.00008 0.03224 D65 -3.08801 -0.00160 0.00000 -0.06334 -0.06304 3.13214 D66 -2.56570 0.00103 0.00000 -0.00214 -0.00251 -2.56821 D67 0.59715 -0.00208 0.00000 -0.06517 -0.06546 0.53169 D68 -0.18859 0.00139 0.00000 -0.08718 -0.08713 -0.27572 D69 -2.35133 -0.00144 0.00000 -0.11124 -0.11042 -2.46175 D70 1.89456 0.00022 0.00000 -0.12136 -0.12102 1.77353 D71 -2.30310 0.00120 0.00000 -0.09437 -0.09483 -2.39793 D72 1.81735 -0.00163 0.00000 -0.11843 -0.11813 1.69922 D73 -0.21995 0.00004 0.00000 -0.12855 -0.12873 -0.34868 D74 1.93996 0.00528 0.00000 -0.06492 -0.06556 1.87440 D75 -0.22278 0.00245 0.00000 -0.08898 -0.08886 -0.31164 D76 -2.26008 0.00411 0.00000 -0.09909 -0.09946 -2.35954 D77 -1.83166 0.00208 0.00000 0.05303 0.05348 -1.77819 D78 1.32383 0.00283 0.00000 0.07169 0.07182 1.39565 D79 0.08268 -0.00099 0.00000 -0.01297 -0.01304 0.06964 D80 -3.04501 -0.00024 0.00000 0.00569 0.00530 -3.03971 D81 2.86979 -0.00321 0.00000 -0.03889 -0.03794 2.83185 D82 -0.25790 -0.00245 0.00000 -0.02023 -0.01960 -0.27750 D83 -0.06150 0.00189 0.00000 0.01247 0.01279 -0.04871 D84 3.06913 0.00129 0.00000 -0.00234 -0.00188 3.06725 D85 0.01917 -0.00214 0.00000 -0.00762 -0.00799 0.01118 D86 -3.13920 0.00031 0.00000 0.04204 0.04181 -3.09738 Item Value Threshold Converged? Maximum Force 0.030334 0.000450 NO RMS Force 0.004180 0.000300 NO Maximum Displacement 0.543223 0.001800 NO RMS Displacement 0.110352 0.001200 NO Predicted change in Energy=-1.317323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851711 0.651149 -0.709434 2 6 0 1.342887 0.829448 0.577816 3 6 0 0.943612 0.530837 -1.760947 4 6 0 -0.408256 0.521421 -1.451436 5 6 0 0.488530 -1.145746 0.730405 6 6 0 -0.930847 1.342753 -0.314188 7 6 0 -0.120536 -1.456880 -0.503742 8 6 0 0.128622 1.683252 0.717253 9 6 0 -1.568528 -1.687761 -0.242496 10 8 0 -1.833771 -1.425279 1.118353 11 6 0 -0.612895 -1.103299 1.740645 12 8 0 -0.665252 -0.894417 2.942216 13 8 0 -2.512243 -2.063883 -0.918200 14 1 0 2.923566 0.475502 -0.880686 15 1 0 2.018256 0.740384 1.440910 16 1 0 1.293951 0.302313 -2.778912 17 1 0 -1.155346 0.213955 -2.203537 18 1 0 1.465981 -1.465899 1.098751 19 1 0 -1.374842 2.287751 -0.729060 20 1 0 -1.771454 0.810749 0.201931 21 1 0 0.360798 -1.865834 -1.395141 22 1 0 -0.303919 1.626850 1.748852 23 1 0 0.463303 2.745580 0.550584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395602 0.000000 3 C 1.394560 2.391318 0.000000 4 C 2.382194 2.698008 1.386879 0.000000 5 C 2.675860 2.157453 3.037246 2.888615 0.000000 6 C 2.894333 2.495801 2.503182 1.497004 3.049334 7 C 2.894107 2.922101 2.581472 2.212370 1.410987 8 C 2.463677 1.490927 2.851972 2.518194 2.851831 9 C 4.169721 3.935174 3.679500 2.772769 2.339190 10 O 4.608159 3.932827 4.453158 3.524988 2.371018 11 C 3.892976 2.985426 4.165845 3.587613 1.495168 12 O 4.696640 3.548904 5.171029 4.623291 2.507288 13 O 5.143838 5.046926 4.402923 3.375632 3.544787 14 H 1.099569 2.179690 2.167519 3.380666 3.339679 15 H 2.158629 1.099539 3.383882 3.781742 2.530290 16 H 2.171525 3.398218 1.100551 2.169726 3.880835 17 H 3.386130 3.788922 2.168392 1.103782 3.627552 18 H 2.810731 2.356935 3.526712 3.737065 1.092514 19 H 3.617940 3.349720 3.086546 2.139167 4.170264 20 H 3.739435 3.136998 3.361967 2.162322 3.035570 21 H 3.004700 3.481610 2.493496 2.508705 2.247841 22 H 3.412023 2.172360 3.882817 3.387433 3.058186 23 H 2.811043 2.108547 3.237122 3.116822 3.895561 6 7 8 9 10 6 C 0.000000 7 C 2.920699 0.000000 8 C 1.517329 3.378364 0.000000 9 C 3.097707 1.489375 3.894249 0.000000 10 O 3.244910 2.359526 3.697950 1.411085 0.000000 11 C 3.210389 2.324804 3.059746 2.277648 1.407642 12 O 3.959752 3.533795 3.496438 3.404071 2.230186 13 O 3.804051 2.502098 4.867227 1.220098 2.239574 14 H 3.991183 3.625292 3.438572 5.026520 5.499216 15 H 3.484312 3.630987 2.232352 4.647017 4.430829 16 H 3.479527 3.204986 3.935499 4.311333 5.287333 17 H 2.212289 2.598428 3.512609 2.762775 3.765940 18 H 3.953442 2.255016 3.442560 3.325119 3.300060 19 H 1.123509 3.955543 2.172014 4.009858 4.172547 20 H 1.120725 2.892343 2.153395 2.545829 2.417340 21 H 3.623788 1.092483 4.136681 2.254463 3.365691 22 H 2.174829 3.823245 1.120031 4.068335 3.471810 23 H 2.158566 4.371858 1.126202 4.940833 4.795307 11 12 13 14 15 11 C 0.000000 12 O 1.220715 0.000000 13 O 3.405834 4.436422 0.000000 14 H 4.676595 5.419490 5.999825 0.000000 15 H 3.226758 3.482486 5.827069 2.505904 0.000000 16 H 5.102764 6.164572 4.852653 2.507768 4.303884 17 H 4.193565 5.286536 2.946490 4.296029 4.861160 18 H 2.205727 2.875258 4.500216 3.132373 2.299948 19 H 4.263711 4.909988 4.501797 4.667284 4.314653 20 H 2.715415 3.411809 3.172849 4.829871 3.987722 21 H 3.370860 4.561699 2.919086 3.509173 4.193176 22 H 2.747589 2.812733 5.060768 4.319344 2.504626 23 H 4.169930 4.499236 5.843127 3.640698 2.689122 16 17 18 19 20 16 H 0.000000 17 H 2.517522 0.000000 18 H 4.265259 4.538543 0.000000 19 H 3.907213 2.553995 5.049857 0.000000 20 H 4.305884 2.553826 4.058127 1.790414 0.000000 21 H 2.736139 2.697725 2.756968 4.550646 3.776405 22 H 4.980786 4.282823 3.622192 2.779157 2.283121 23 H 4.212490 4.076068 4.363760 2.286016 2.976452 21 22 23 21 H 0.000000 22 H 4.746092 0.000000 23 H 5.006146 1.809981 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363735 -0.047685 -0.870274 2 6 0 1.685514 -1.125065 -0.298459 3 6 0 2.066225 1.233294 -0.406185 4 6 0 1.061911 1.361840 0.541584 5 6 0 -0.240647 -0.608302 -1.121541 6 6 0 0.855344 0.299095 1.575470 7 6 0 -0.402983 0.789206 -1.014295 8 6 0 1.405497 -1.053857 1.164204 9 6 0 -1.599978 1.036618 -0.163279 10 8 0 -2.089005 -0.200851 0.306492 11 6 0 -1.298173 -1.218924 -0.258810 12 8 0 -1.625864 -2.362731 0.014083 13 8 0 -2.225729 2.030253 0.168029 14 1 0 3.011841 -0.181816 -1.748351 15 1 0 1.759142 -2.117314 -0.766442 16 1 0 2.510341 2.118832 -0.885555 17 1 0 0.638171 2.352460 0.781273 18 1 0 0.055640 -1.186486 -1.999894 19 1 0 1.340406 0.631461 2.532820 20 1 0 -0.234694 0.183571 1.808917 21 1 0 -0.038183 1.553052 -1.704932 22 1 0 0.713461 -1.869644 1.495938 23 1 0 2.389987 -1.214796 1.686897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2274887 0.8583446 0.6630260 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 469.1408455639 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998848 -0.027482 -0.025789 -0.029701 Ang= -5.50 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) = -0.450539953885E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 0.005535087 0.000838689 0.001873985 2 6 0.002107352 0.002492299 -0.000966560 3 6 0.003332394 0.001783121 -0.004781227 4 6 -0.009726279 0.003715018 0.000013495 5 6 -0.004670405 -0.005991899 0.000239245 6 6 -0.000565201 -0.005949042 -0.002879858 7 6 -0.003064529 0.003338370 0.005310824 8 6 0.002776891 -0.000875846 -0.000168430 9 6 0.003788611 0.001108324 0.001105767 10 8 -0.000737439 -0.000944563 -0.002514485 11 6 0.000973602 0.001526727 0.001112077 12 8 0.000203253 0.001160113 -0.000879919 13 8 -0.000455212 0.001492163 0.000160280 14 1 -0.000255625 -0.000906921 0.000716787 15 1 -0.001230058 0.002007414 0.002589087 16 1 -0.000207497 -0.001416127 0.000648164 17 1 0.000419111 0.000485108 0.000707742 18 1 0.003306228 0.000093582 -0.004349207 19 1 0.001321612 0.000476944 -0.001701349 20 1 -0.003130524 -0.003085276 -0.001029521 21 1 -0.000363820 -0.000624871 0.001759974 22 1 0.000671097 -0.001765144 0.000939224 23 1 -0.000028650 0.001041817 0.002093903 ------------------------------------------------------------------- Cartesian Forces: Max 0.009726279 RMS 0.002610959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006850774 RMS 0.001625345 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08184 0.00017 0.00304 0.00874 0.00879 Eigenvalues --- 0.00967 0.01084 0.01501 0.01749 0.02134 Eigenvalues --- 0.02213 0.02531 0.02696 0.03103 0.03302 Eigenvalues --- 0.03511 0.03603 0.03665 0.03749 0.03881 Eigenvalues --- 0.04067 0.04237 0.04261 0.04439 0.05630 Eigenvalues --- 0.05901 0.06197 0.06368 0.06926 0.07766 Eigenvalues --- 0.07921 0.09449 0.09523 0.10229 0.11668 Eigenvalues --- 0.12820 0.13934 0.16265 0.16981 0.21095 Eigenvalues --- 0.25008 0.27455 0.29086 0.30072 0.31751 Eigenvalues --- 0.31791 0.32910 0.32953 0.33037 0.33722 Eigenvalues --- 0.34554 0.34796 0.35215 0.36704 0.37271 Eigenvalues --- 0.38084 0.40198 0.43150 0.49842 0.54773 Eigenvalues --- 0.70383 1.22782 1.24406 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 D58 1 -0.62677 -0.55408 0.13488 0.12391 0.11826 D60 R1 D5 D29 D35 1 -0.11553 0.11302 -0.11108 0.10753 -0.10734 RFO step: Lambda0=7.119389804D-05 Lambda=-4.96276211D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08809697 RMS(Int)= 0.00287693 Iteration 2 RMS(Cart)= 0.00372506 RMS(Int)= 0.00080672 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00080671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63731 0.00162 0.00000 0.00097 0.00093 2.63823 R2 2.63534 0.00530 0.00000 0.00417 0.00462 2.63996 R3 2.07788 -0.00022 0.00000 -0.00063 -0.00063 2.07725 R4 4.07699 0.00088 0.00000 -0.01218 -0.01241 4.06459 R5 2.81744 -0.00144 0.00000 -0.00096 -0.00081 2.81664 R6 2.07783 0.00111 0.00000 0.00358 0.00358 2.08141 R7 2.62082 0.00685 0.00000 0.01003 0.01049 2.63131 R8 2.07974 -0.00037 0.00000 -0.00139 -0.00139 2.07835 R9 2.82893 -0.00604 0.00000 -0.01371 -0.01391 2.81501 R10 4.18077 -0.00039 0.00000 -0.01867 -0.01878 4.16200 R11 2.08585 -0.00090 0.00000 -0.00237 -0.00237 2.08347 R12 2.66638 -0.00423 0.00000 -0.00152 -0.00180 2.66458 R13 2.82546 -0.00081 0.00000 -0.00409 -0.00424 2.82122 R14 2.06455 0.00146 0.00000 0.00254 0.00254 2.06709 R15 2.86734 0.00568 0.00000 0.01493 0.01496 2.88229 R16 2.12312 0.00051 0.00000 0.00313 0.00313 2.12625 R17 2.11786 0.00334 0.00000 0.00610 0.00610 2.12396 R18 2.81451 -0.00337 0.00000 -0.00691 -0.00673 2.80778 R19 2.06449 -0.00136 0.00000 -0.00095 -0.00095 2.06354 R20 2.11655 0.00069 0.00000 0.00350 0.00350 2.12005 R21 2.12821 0.00066 0.00000 0.00082 0.00082 2.12903 R22 2.66657 -0.00177 0.00000 -0.00133 -0.00126 2.66531 R23 2.30565 -0.00020 0.00000 0.00045 0.00045 2.30610 R24 2.66006 0.00080 0.00000 0.00153 0.00140 2.66145 R25 2.30682 -0.00068 0.00000 -0.00044 -0.00044 2.30638 A1 2.05905 -0.00094 0.00000 0.00340 0.00246 2.06150 A2 2.11702 -0.00018 0.00000 -0.00659 -0.00618 2.11083 A3 2.09849 0.00104 0.00000 0.00117 0.00152 2.10001 A4 1.66358 0.00229 0.00000 -0.00580 -0.00633 1.65725 A5 2.04470 0.00120 0.00000 0.01627 0.01606 2.06076 A6 2.08257 0.00001 0.00000 0.01435 0.01463 2.09720 A7 1.76721 -0.00471 0.00000 -0.01514 -0.01612 1.75109 A8 1.68460 0.00124 0.00000 0.01392 0.01497 1.69957 A9 2.06374 -0.00068 0.00000 -0.02708 -0.02700 2.03675 A10 2.05674 -0.00047 0.00000 0.00573 0.00523 2.06197 A11 2.10372 0.00029 0.00000 -0.00250 -0.00241 2.10131 A12 2.11216 0.00008 0.00000 -0.00526 -0.00502 2.10714 A13 2.10144 0.00054 0.00000 -0.00217 -0.00203 2.09942 A14 1.54570 0.00200 0.00000 0.02868 0.02802 1.57371 A15 2.10550 0.00024 0.00000 0.00330 0.00311 2.10861 A16 1.78297 -0.00462 0.00000 -0.03109 -0.03210 1.75087 A17 2.01993 -0.00032 0.00000 -0.00289 -0.00272 2.01721 A18 1.70199 0.00133 0.00000 0.00714 0.00819 1.71018 A19 1.88700 0.00094 0.00000 0.00459 0.00115 1.88815 A20 1.88969 -0.00265 0.00000 -0.05795 -0.05723 1.83246 A21 1.50859 0.00007 0.00000 0.02134 0.02404 1.53264 A22 1.85382 0.00024 0.00000 0.00290 0.00352 1.85735 A23 2.23506 -0.00134 0.00000 -0.02875 -0.02928 2.20578 A24 2.02593 0.00194 0.00000 0.04170 0.04175 2.06768 A25 1.97772 0.00099 0.00000 0.00678 0.00522 1.98294 A26 1.89537 -0.00066 0.00000 -0.01234 -0.01176 1.88362 A27 1.92970 -0.00268 0.00000 -0.01141 -0.01125 1.91844 A28 1.91580 -0.00062 0.00000 -0.00840 -0.00763 1.90817 A29 1.89357 0.00222 0.00000 0.02083 0.02104 1.91461 A30 1.84722 0.00071 0.00000 0.00425 0.00395 1.85117 A31 1.80661 0.00166 0.00000 0.03958 0.03612 1.84273 A32 1.65822 -0.00269 0.00000 0.02825 0.03008 1.68831 A33 1.61332 0.00052 0.00000 -0.02920 -0.02819 1.58513 A34 1.87594 0.00110 0.00000 0.00057 -0.00009 1.87585 A35 2.22187 -0.00155 0.00000 -0.02184 -0.02119 2.20067 A36 2.10998 0.00058 0.00000 0.00833 0.00796 2.11794 A37 1.95691 0.00033 0.00000 0.01411 0.01248 1.96939 A38 1.95177 -0.00140 0.00000 -0.01503 -0.01433 1.93744 A39 1.85909 0.00020 0.00000 0.00555 0.00572 1.86481 A40 1.92319 0.00085 0.00000 0.00452 0.00455 1.92774 A41 1.89503 0.00021 0.00000 0.00123 0.00213 1.89716 A42 1.87400 -0.00019 0.00000 -0.01110 -0.01136 1.86264 A43 1.89977 0.00031 0.00000 0.00015 0.00033 1.90010 A44 2.34988 0.00046 0.00000 0.00487 0.00473 2.35461 A45 2.03314 -0.00075 0.00000 -0.00465 -0.00478 2.02837 A46 1.88164 -0.00066 0.00000 0.00187 0.00179 1.88343 A47 1.91105 -0.00101 0.00000 -0.00387 -0.00420 1.90684 A48 2.34833 0.00012 0.00000 0.00224 0.00227 2.35061 A49 2.02316 0.00091 0.00000 0.00244 0.00249 2.02565 D1 1.18980 -0.00235 0.00000 0.00494 0.00344 1.19325 D2 -0.65231 0.00150 0.00000 0.02169 0.02185 -0.63046 D3 2.94471 0.00044 0.00000 0.02059 0.02012 2.96484 D4 -1.81131 -0.00172 0.00000 0.02114 0.02014 -1.79117 D5 2.62977 0.00212 0.00000 0.03788 0.03854 2.66831 D6 -0.05639 0.00107 0.00000 0.03678 0.03682 -0.01958 D7 -0.06133 0.00014 0.00000 0.02547 0.02557 -0.03576 D8 -3.04888 0.00088 0.00000 0.04060 0.04127 -3.00761 D9 2.94133 -0.00058 0.00000 0.00880 0.00834 2.94966 D10 -0.04622 0.00016 0.00000 0.02393 0.02404 -0.02219 D11 -0.72813 -0.00088 0.00000 -0.11362 -0.11303 -0.84116 D12 -2.72957 -0.00029 0.00000 -0.08972 -0.08948 -2.81905 D13 1.52359 -0.00211 0.00000 -0.13557 -0.13504 1.38855 D14 1.34998 -0.00001 0.00000 -0.10157 -0.10142 1.24856 D15 -0.65145 0.00058 0.00000 -0.07767 -0.07788 -0.72933 D16 -2.68148 -0.00124 0.00000 -0.12352 -0.12344 -2.80492 D17 -2.82910 -0.00154 0.00000 -0.12963 -0.12941 -2.95851 D18 1.45265 -0.00095 0.00000 -0.10573 -0.10586 1.34679 D19 -0.57737 -0.00277 0.00000 -0.15158 -0.15143 -0.72880 D20 0.80225 -0.00083 0.00000 -0.08351 -0.08324 0.71901 D21 2.97249 -0.00054 0.00000 -0.07828 -0.07879 2.89370 D22 -1.26836 -0.00140 0.00000 -0.09638 -0.09664 -1.36500 D23 -0.97830 -0.00121 0.00000 -0.07325 -0.07146 -1.04976 D24 1.19194 -0.00092 0.00000 -0.06802 -0.06702 1.12492 D25 -3.04891 -0.00178 0.00000 -0.08612 -0.08487 -3.13377 D26 -2.78974 0.00039 0.00000 -0.07149 -0.07090 -2.86064 D27 -0.61950 0.00068 0.00000 -0.06626 -0.06646 -0.68595 D28 1.42284 -0.00018 0.00000 -0.08437 -0.08431 1.33854 D29 0.60055 -0.00167 0.00000 -0.01140 -0.01127 0.58927 D30 -1.20182 0.00245 0.00000 0.00794 0.00962 -1.19220 D31 -2.91027 -0.00030 0.00000 -0.01760 -0.01697 -2.92724 D32 -2.69587 -0.00240 0.00000 -0.02635 -0.02679 -2.72265 D33 1.78495 0.00172 0.00000 -0.00701 -0.00589 1.77906 D34 0.07650 -0.00103 0.00000 -0.03255 -0.03249 0.04402 D35 -0.39606 0.00134 0.00000 -0.05111 -0.05115 -0.44720 D36 1.73756 0.00074 0.00000 -0.06622 -0.06584 1.67172 D37 -2.52614 -0.00027 0.00000 -0.07457 -0.07387 -2.60001 D38 1.27153 0.00105 0.00000 -0.03653 -0.03795 1.23358 D39 -2.87804 0.00045 0.00000 -0.05163 -0.05265 -2.93069 D40 -0.85856 -0.00056 0.00000 -0.05998 -0.06067 -0.91923 D41 3.09746 -0.00007 0.00000 -0.04646 -0.04691 3.05055 D42 -1.05210 -0.00067 0.00000 -0.06157 -0.06161 -1.11371 D43 0.96737 -0.00168 0.00000 -0.06992 -0.06963 0.89774 D44 1.34122 -0.00146 0.00000 -0.11649 -0.11716 1.22406 D45 -3.03357 -0.00079 0.00000 -0.10081 -0.10051 -3.13408 D46 -0.91639 -0.00041 0.00000 -0.09324 -0.09346 -1.00985 D47 -0.76762 -0.00202 0.00000 -0.11793 -0.11798 -0.88560 D48 1.14078 -0.00135 0.00000 -0.10225 -0.10134 1.03944 D49 -3.02522 -0.00098 0.00000 -0.09469 -0.09429 -3.11951 D50 -2.83499 -0.00087 0.00000 -0.10884 -0.10919 -2.94418 D51 -0.92660 -0.00020 0.00000 -0.09316 -0.09254 -1.01914 D52 1.19059 0.00017 0.00000 -0.08559 -0.08549 1.10509 D53 -0.34360 -0.00001 0.00000 0.12409 0.12560 -0.21800 D54 -2.08506 0.00200 0.00000 0.07883 0.07915 -2.00590 D55 1.46754 0.00142 0.00000 0.10914 0.10878 1.57632 D56 1.68134 -0.00250 0.00000 0.06068 0.06195 1.74329 D57 -0.06012 -0.00049 0.00000 0.01542 0.01550 -0.04462 D58 -2.79071 -0.00107 0.00000 0.04573 0.04513 -2.74558 D59 -2.08837 -0.00027 0.00000 0.10478 0.10625 -1.98211 D60 2.45336 0.00173 0.00000 0.05953 0.05981 2.51317 D61 -0.27723 0.00115 0.00000 0.08984 0.08943 -0.18779 D62 2.05536 0.00027 0.00000 -0.02419 -0.02616 2.02920 D63 -1.12793 0.00073 0.00000 0.00166 0.00021 -1.12771 D64 0.03224 0.00034 0.00000 -0.00295 -0.00254 0.02970 D65 3.13214 0.00080 0.00000 0.02290 0.02383 -3.12721 D66 -2.56821 -0.00030 0.00000 -0.01365 -0.01452 -2.58273 D67 0.53169 0.00016 0.00000 0.01220 0.01185 0.54354 D68 -0.27572 0.00004 0.00000 0.09238 0.09268 -0.18303 D69 -2.46175 0.00099 0.00000 0.09820 0.09875 -2.36300 D70 1.77353 0.00061 0.00000 0.10831 0.10863 1.88216 D71 -2.39793 0.00065 0.00000 0.10972 0.10974 -2.28819 D72 1.69922 0.00160 0.00000 0.11554 0.11581 1.81503 D73 -0.34868 0.00123 0.00000 0.12565 0.12569 -0.22299 D74 1.87440 -0.00109 0.00000 0.09763 0.09748 1.97187 D75 -0.31164 -0.00014 0.00000 0.10345 0.10354 -0.20810 D76 -2.35954 -0.00051 0.00000 0.11356 0.11342 -2.24612 D77 -1.77819 -0.00055 0.00000 -0.07555 -0.07334 -1.85153 D78 1.39565 -0.00133 0.00000 -0.09072 -0.08879 1.30686 D79 0.06964 0.00047 0.00000 -0.02339 -0.02387 0.04577 D80 -3.03971 -0.00032 0.00000 -0.03855 -0.03932 -3.07903 D81 2.83185 0.00039 0.00000 -0.05974 -0.05992 2.77193 D82 -0.27750 -0.00039 0.00000 -0.07490 -0.07537 -0.35287 D83 -0.04871 -0.00017 0.00000 0.02125 0.02200 -0.02671 D84 3.06725 0.00047 0.00000 0.03349 0.03437 3.10162 D85 0.01118 -0.00009 0.00000 -0.01166 -0.01235 -0.00117 D86 -3.09738 -0.00045 0.00000 -0.03217 -0.03325 -3.13064 Item Value Threshold Converged? Maximum Force 0.006851 0.000450 NO RMS Force 0.001625 0.000300 NO Maximum Displacement 0.342964 0.001800 NO RMS Displacement 0.088019 0.001200 NO Predicted change in Energy=-3.744138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864098 0.670980 -0.681095 2 6 0 1.313193 0.828855 0.591952 3 6 0 0.991723 0.531511 -1.763285 4 6 0 -0.376593 0.514258 -1.505847 5 6 0 0.521822 -1.168192 0.700820 6 6 0 -0.942407 1.329681 -0.395005 7 6 0 -0.169187 -1.433689 -0.499271 8 6 0 0.057288 1.621352 0.719403 9 6 0 -1.604917 -1.607411 -0.158469 10 8 0 -1.775446 -1.386794 1.224112 11 6 0 -0.509495 -1.116680 1.779038 12 8 0 -0.483763 -0.913307 2.982184 13 8 0 -2.610063 -1.899620 -0.785779 14 1 0 2.943307 0.509779 -0.813901 15 1 0 1.956873 0.774764 1.484088 16 1 0 1.379013 0.279837 -2.761413 17 1 0 -1.094076 0.208391 -2.285096 18 1 0 1.529022 -1.508323 0.958470 19 1 0 -1.308979 2.300456 -0.829991 20 1 0 -1.847764 0.818823 0.032337 21 1 0 0.257304 -1.873153 -1.403368 22 1 0 -0.417763 1.463448 1.723399 23 1 0 0.350139 2.707980 0.666655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396091 0.000000 3 C 1.397005 2.395599 0.000000 4 C 2.392797 2.712031 1.392430 0.000000 5 C 2.663446 2.150887 3.030117 2.916705 0.000000 6 C 2.896931 2.512497 2.500025 1.489641 3.095831 7 C 2.932054 2.916732 2.609110 2.202433 1.410036 8 C 2.475715 1.490500 2.867867 2.523024 2.828019 9 C 4.183094 3.874776 3.727327 2.797443 2.335447 10 O 4.594620 3.853365 4.501295 3.608803 2.366234 11 C 3.857711 2.918300 4.185480 3.669890 1.492925 12 O 4.630555 3.460837 5.175330 4.710823 2.506151 13 O 5.161110 4.973395 4.454075 3.366555 3.543116 14 H 1.099234 2.176121 2.170365 3.391246 3.312636 15 H 2.169654 1.101434 3.396486 3.801663 2.539283 16 H 2.171640 3.398648 1.099815 2.171072 3.849496 17 H 3.396705 3.802279 2.174225 1.102526 3.663578 18 H 2.747692 2.375568 3.443481 3.714171 1.093858 19 H 3.570123 3.326156 3.048513 2.125236 4.210313 20 H 3.782693 3.210127 3.371868 2.150143 3.163864 21 H 3.094524 3.520945 2.539946 2.472258 2.234849 22 H 3.408297 2.163120 3.874548 3.366109 2.975569 23 H 2.873652 2.112857 3.324644 3.171802 3.880123 6 7 8 9 10 6 C 0.000000 7 C 2.871403 0.000000 8 C 1.525243 3.296928 0.000000 9 C 3.020162 1.485815 3.736107 0.000000 10 O 3.270280 2.356335 3.558453 1.410419 0.000000 11 C 3.301297 2.325295 2.990132 2.279189 1.408381 12 O 4.080044 3.534160 3.440554 3.406240 2.232365 13 O 3.655430 2.501410 4.666645 1.220336 2.235897 14 H 3.993306 3.682891 3.451915 5.059489 5.478788 15 H 3.499250 3.651179 2.215824 4.589020 4.320894 16 H 3.477219 3.232705 3.957612 4.386441 5.349082 17 H 2.202893 2.596347 3.514130 2.842646 3.914513 18 H 3.999266 2.239306 3.466702 3.328505 3.317355 19 H 1.125163 3.918207 2.174509 3.976172 4.246498 20 H 1.123952 2.859028 2.178379 2.445811 2.508048 21 H 3.565705 1.091978 4.093621 2.255718 3.357420 22 H 2.186500 3.659980 1.121880 3.792220 3.196321 23 H 2.167373 4.333879 1.126634 4.808916 4.647154 11 12 13 14 15 11 C 0.000000 12 O 1.220485 0.000000 13 O 3.406416 4.437512 0.000000 14 H 4.614168 5.308507 6.053587 0.000000 15 H 3.122103 3.324241 5.758605 2.514761 0.000000 16 H 5.111988 6.154871 4.956399 2.508524 4.313137 17 H 4.314480 5.419864 2.998313 4.307635 4.882194 18 H 2.232100 2.915608 4.508607 3.035496 2.381558 19 H 4.372988 5.053903 4.397206 4.613970 4.283513 20 H 2.930546 3.682713 2.939447 4.875037 4.072442 21 H 3.359754 4.550117 2.933243 3.638743 4.270528 22 H 2.582357 2.690327 4.734171 4.317889 2.484039 23 H 4.074848 4.378446 5.665893 3.707918 2.643315 16 17 18 19 20 16 H 0.000000 17 H 2.519554 0.000000 18 H 4.130078 4.510928 0.000000 19 H 3.877962 2.557392 5.075396 0.000000 20 H 4.302050 2.512204 4.204285 1.796980 0.000000 21 H 2.781705 2.633723 2.707147 4.494555 3.706656 22 H 4.974221 4.254480 3.634076 2.831016 2.306541 23 H 4.325056 4.128746 4.387726 2.271277 2.966825 21 22 23 21 H 0.000000 22 H 4.622261 0.000000 23 H 5.027962 1.804228 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368023 -0.296470 -0.806539 2 6 0 1.572968 -1.234811 -0.145879 3 6 0 2.178406 1.054753 -0.506761 4 6 0 1.178053 1.391939 0.401237 5 6 0 -0.254167 -0.646103 -1.116095 6 6 0 0.861190 0.486159 1.540619 7 6 0 -0.357290 0.758366 -1.045143 8 6 0 1.215919 -0.973735 1.277479 9 6 0 -1.536100 1.077071 -0.198692 10 8 0 -2.093173 -0.127184 0.279556 11 6 0 -1.343045 -1.193261 -0.253665 12 8 0 -1.708593 -2.315050 0.058661 13 8 0 -2.101811 2.104275 0.139014 14 1 0 3.015808 -0.593654 -1.643421 15 1 0 1.573060 -2.287162 -0.471017 16 1 0 2.691601 1.831896 -1.091801 17 1 0 0.853235 2.438732 0.520748 18 1 0 0.067312 -1.230095 -1.983349 19 1 0 1.428743 0.850871 2.441097 20 1 0 -0.228093 0.569694 1.804725 21 1 0 0.021521 1.469200 -1.782458 22 1 0 0.382928 -1.646165 1.613007 23 1 0 2.118756 -1.243080 1.895251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233763 0.8686701 0.6679900 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 469.7054464795 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999052 0.034084 0.006535 0.026276 Ang= 4.99 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) = -0.486491161359E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 0.001061970 -0.000301605 0.000364730 2 6 -0.000222874 0.001898781 -0.000939421 3 6 0.000441805 0.000252228 -0.000341366 4 6 -0.000327958 0.000413295 -0.000276525 5 6 -0.001073515 -0.002964765 0.000761869 6 6 0.000281826 -0.001140840 0.002397062 7 6 -0.000235067 0.002282492 0.000498836 8 6 -0.001069187 -0.000583081 -0.002418544 9 6 0.001193105 0.000146303 0.000284124 10 8 -0.000511100 0.000041359 -0.000459511 11 6 0.000955252 0.001275944 0.000367219 12 8 0.000020925 0.000229541 -0.000290824 13 8 -0.000162669 0.000779891 -0.000046546 14 1 0.000006178 -0.000293910 0.000136593 15 1 -0.000586003 0.000420616 0.000625924 16 1 0.000005033 -0.000355606 0.000152750 17 1 0.000518770 -0.000340789 -0.000098363 18 1 0.000844767 0.000622629 -0.001774052 19 1 0.000768409 0.000206898 -0.000273873 20 1 -0.000527828 -0.000271726 0.000108707 21 1 -0.000990047 -0.000899176 0.000442888 22 1 -0.000147301 -0.001578677 -0.000173649 23 1 -0.000244490 0.000160199 0.000951972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964765 RMS 0.000892551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002077782 RMS 0.000558946 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08228 0.00031 0.00192 0.00773 0.00889 Eigenvalues --- 0.00957 0.01056 0.01509 0.01754 0.02146 Eigenvalues --- 0.02238 0.02528 0.02696 0.03111 0.03293 Eigenvalues --- 0.03535 0.03621 0.03673 0.03758 0.03883 Eigenvalues --- 0.04087 0.04256 0.04359 0.04440 0.05632 Eigenvalues --- 0.05897 0.06183 0.06365 0.06904 0.07863 Eigenvalues --- 0.07900 0.09418 0.09491 0.10217 0.12248 Eigenvalues --- 0.12919 0.13947 0.16336 0.16995 0.21415 Eigenvalues --- 0.25064 0.27623 0.29182 0.30118 0.31793 Eigenvalues --- 0.31919 0.32912 0.32958 0.33065 0.33749 Eigenvalues --- 0.34564 0.34826 0.35227 0.36706 0.37292 Eigenvalues --- 0.38150 0.40252 0.43238 0.49914 0.54907 Eigenvalues --- 0.70419 1.22785 1.24412 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 D58 1 0.62963 0.55466 -0.13522 -0.12311 -0.11784 D5 R1 D60 D81 D35 1 0.11128 -0.11043 0.11018 0.10825 0.10597 RFO step: Lambda0=4.522728636D-07 Lambda=-2.44121163D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08671902 RMS(Int)= 0.00272813 Iteration 2 RMS(Cart)= 0.00365192 RMS(Int)= 0.00081497 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00081497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63823 0.00021 0.00000 -0.00411 -0.00404 2.63419 R2 2.63996 0.00060 0.00000 0.00098 0.00128 2.64124 R3 2.07725 0.00003 0.00000 0.00007 0.00007 2.07732 R4 4.06459 -0.00051 0.00000 0.03946 0.03926 4.10385 R5 2.81664 -0.00075 0.00000 -0.00183 -0.00168 2.81495 R6 2.08141 0.00014 0.00000 -0.00012 -0.00012 2.08129 R7 2.63131 0.00087 0.00000 -0.00219 -0.00196 2.62935 R8 2.07835 -0.00006 0.00000 -0.00013 -0.00013 2.07822 R9 2.81501 -0.00012 0.00000 0.00474 0.00476 2.81978 R10 4.16200 -0.00120 0.00000 -0.04841 -0.04851 4.11348 R11 2.08347 -0.00017 0.00000 -0.00041 -0.00041 2.08306 R12 2.66458 -0.00140 0.00000 0.00055 0.00014 2.66472 R13 2.82122 -0.00057 0.00000 -0.01013 -0.01000 2.81122 R14 2.06709 0.00017 0.00000 -0.00342 -0.00342 2.06367 R15 2.88229 -0.00208 0.00000 -0.03126 -0.03109 2.85121 R16 2.12625 0.00003 0.00000 0.00191 0.00191 2.12816 R17 2.12396 0.00059 0.00000 0.00227 0.00227 2.12623 R18 2.80778 -0.00092 0.00000 0.00511 0.00504 2.81283 R19 2.06354 -0.00039 0.00000 -0.00123 -0.00123 2.06231 R20 2.12005 0.00013 0.00000 0.00396 0.00396 2.12401 R21 2.12903 0.00005 0.00000 0.00101 0.00101 2.13004 R22 2.66531 -0.00010 0.00000 0.00046 0.00032 2.66562 R23 2.30610 -0.00003 0.00000 0.00004 0.00004 2.30614 R24 2.66145 0.00043 0.00000 0.00222 0.00220 2.66366 R25 2.30638 -0.00025 0.00000 -0.00037 -0.00037 2.30601 A1 2.06150 -0.00048 0.00000 -0.00646 -0.00690 2.05460 A2 2.11083 0.00011 0.00000 0.00352 0.00377 2.11461 A3 2.10001 0.00035 0.00000 0.00275 0.00284 2.10285 A4 1.65725 0.00086 0.00000 -0.03192 -0.03257 1.62468 A5 2.06076 0.00068 0.00000 0.02346 0.02315 2.08392 A6 2.09720 -0.00017 0.00000 0.00399 0.00339 2.10059 A7 1.75109 -0.00175 0.00000 -0.00524 -0.00571 1.74538 A8 1.69957 0.00017 0.00000 -0.01181 -0.01061 1.68896 A9 2.03675 -0.00021 0.00000 -0.00554 -0.00593 2.03082 A10 2.06197 -0.00034 0.00000 -0.00027 -0.00062 2.06135 A11 2.10131 0.00015 0.00000 -0.00033 -0.00026 2.10104 A12 2.10714 0.00017 0.00000 0.00179 0.00195 2.10909 A13 2.09942 0.00030 0.00000 0.00594 0.00606 2.10547 A14 1.57371 0.00103 0.00000 0.03254 0.03215 1.60586 A15 2.10861 -0.00014 0.00000 -0.01349 -0.01342 2.09519 A16 1.75087 -0.00173 0.00000 -0.01650 -0.01773 1.73314 A17 2.01721 0.00005 0.00000 0.00527 0.00519 2.02240 A18 1.71018 0.00007 0.00000 -0.01141 -0.01004 1.70014 A19 1.88815 0.00014 0.00000 0.00608 0.00225 1.89040 A20 1.83246 -0.00159 0.00000 -0.09070 -0.08887 1.74359 A21 1.53264 0.00041 0.00000 0.00393 0.00622 1.53885 A22 1.85735 0.00043 0.00000 0.01360 0.01313 1.87047 A23 2.20578 -0.00054 0.00000 0.00011 -0.00063 2.20515 A24 2.06768 0.00061 0.00000 0.02907 0.02748 2.09516 A25 1.98294 0.00016 0.00000 0.00074 -0.00001 1.98293 A26 1.88362 0.00011 0.00000 -0.00620 -0.00607 1.87754 A27 1.91844 -0.00040 0.00000 0.00375 0.00409 1.92253 A28 1.90817 -0.00048 0.00000 0.00395 0.00465 1.91282 A29 1.91461 0.00036 0.00000 0.00029 0.00003 1.91464 A30 1.85117 0.00024 0.00000 -0.00286 -0.00297 1.84819 A31 1.84273 0.00020 0.00000 0.01236 0.00895 1.85168 A32 1.68831 -0.00101 0.00000 0.00977 0.01140 1.69971 A33 1.58513 0.00047 0.00000 0.01035 0.01167 1.59680 A34 1.87585 0.00019 0.00000 -0.01096 -0.01063 1.86522 A35 2.20067 -0.00015 0.00000 0.00749 0.00733 2.20800 A36 2.11794 0.00005 0.00000 -0.01146 -0.01206 2.10589 A37 1.96939 0.00048 0.00000 0.00983 0.00893 1.97831 A38 1.93744 -0.00046 0.00000 -0.01053 -0.01031 1.92712 A39 1.86481 -0.00005 0.00000 -0.00280 -0.00258 1.86223 A40 1.92774 -0.00015 0.00000 -0.00434 -0.00433 1.92342 A41 1.89716 -0.00004 0.00000 0.00975 0.01027 1.90743 A42 1.86264 0.00022 0.00000 -0.00195 -0.00210 1.86054 A43 1.90010 0.00004 0.00000 0.00315 0.00290 1.90300 A44 2.35461 0.00010 0.00000 -0.00104 -0.00102 2.35360 A45 2.02837 -0.00014 0.00000 -0.00181 -0.00180 2.02657 A46 1.88343 -0.00026 0.00000 0.00146 0.00133 1.88475 A47 1.90684 -0.00041 0.00000 -0.00591 -0.00577 1.90108 A48 2.35061 0.00014 0.00000 0.00482 0.00474 2.35534 A49 2.02565 0.00028 0.00000 0.00118 0.00110 2.02675 D1 1.19325 -0.00064 0.00000 0.00728 0.00539 1.19863 D2 -0.63046 0.00074 0.00000 0.02631 0.02616 -0.60430 D3 2.96484 0.00005 0.00000 -0.02526 -0.02620 2.93864 D4 -1.79117 -0.00053 0.00000 0.00834 0.00716 -1.78401 D5 2.66831 0.00085 0.00000 0.02737 0.02794 2.69625 D6 -0.01958 0.00015 0.00000 -0.02420 -0.02443 -0.04400 D7 -0.03576 0.00005 0.00000 0.01241 0.01236 -0.02341 D8 -3.00761 0.00011 0.00000 0.00442 0.00500 -3.00261 D9 2.94966 -0.00008 0.00000 0.01144 0.01069 2.96035 D10 -0.02219 -0.00002 0.00000 0.00345 0.00333 -0.01885 D11 -0.84116 -0.00050 0.00000 -0.12711 -0.12665 -0.96781 D12 -2.81905 -0.00031 0.00000 -0.10231 -0.10225 -2.92130 D13 1.38855 -0.00089 0.00000 -0.12422 -0.12443 1.26412 D14 1.24856 0.00007 0.00000 -0.11214 -0.11188 1.13668 D15 -0.72933 0.00027 0.00000 -0.08734 -0.08748 -0.81682 D16 -2.80492 -0.00032 0.00000 -0.10925 -0.10966 -2.91458 D17 -2.95851 -0.00054 0.00000 -0.12255 -0.12233 -3.08083 D18 1.34679 -0.00034 0.00000 -0.09775 -0.09793 1.24886 D19 -0.72880 -0.00092 0.00000 -0.11966 -0.12011 -0.84891 D20 0.71901 -0.00047 0.00000 -0.06233 -0.06245 0.65656 D21 2.89370 -0.00066 0.00000 -0.06882 -0.06947 2.82423 D22 -1.36500 -0.00067 0.00000 -0.07827 -0.07875 -1.44375 D23 -1.04976 -0.00066 0.00000 -0.02880 -0.02735 -1.07711 D24 1.12492 -0.00085 0.00000 -0.03528 -0.03436 1.09056 D25 -3.13377 -0.00086 0.00000 -0.04473 -0.04365 3.10577 D26 -2.86064 0.00020 0.00000 -0.01041 -0.01010 -2.87074 D27 -0.68595 0.00001 0.00000 -0.01689 -0.01711 -0.70307 D28 1.33854 0.00000 0.00000 -0.02634 -0.02640 1.31214 D29 0.58927 -0.00082 0.00000 -0.01271 -0.01253 0.57674 D30 -1.19220 0.00054 0.00000 -0.01370 -0.01214 -1.20434 D31 -2.92724 -0.00015 0.00000 -0.01869 -0.01809 -2.94534 D32 -2.72265 -0.00088 0.00000 -0.00492 -0.00536 -2.72802 D33 1.77906 0.00048 0.00000 -0.00590 -0.00497 1.77409 D34 0.04402 -0.00022 0.00000 -0.01089 -0.01093 0.03309 D35 -0.44720 0.00049 0.00000 -0.02962 -0.02985 -0.47705 D36 1.67172 0.00006 0.00000 -0.02853 -0.02826 1.64346 D37 -2.60001 0.00020 0.00000 -0.03338 -0.03300 -2.63302 D38 1.23358 0.00074 0.00000 0.00036 -0.00110 1.23247 D39 -2.93069 0.00031 0.00000 0.00145 0.00048 -2.93020 D40 -0.91923 0.00044 0.00000 -0.00341 -0.00426 -0.92349 D41 3.05055 -0.00010 0.00000 -0.02004 -0.02064 3.02991 D42 -1.11371 -0.00053 0.00000 -0.01896 -0.01905 -1.13277 D43 0.89774 -0.00039 0.00000 -0.02381 -0.02380 0.87394 D44 1.22406 -0.00040 0.00000 -0.11001 -0.11031 1.11375 D45 -3.13408 -0.00050 0.00000 -0.11550 -0.11556 3.03354 D46 -1.00985 -0.00047 0.00000 -0.12468 -0.12480 -1.13465 D47 -0.88560 -0.00074 0.00000 -0.12119 -0.12112 -1.00673 D48 1.03944 -0.00083 0.00000 -0.12667 -0.12638 0.91306 D49 -3.11951 -0.00080 0.00000 -0.13585 -0.13562 3.02806 D50 -2.94418 -0.00037 0.00000 -0.11930 -0.11952 -3.06371 D51 -1.01914 -0.00046 0.00000 -0.12478 -0.12478 -1.14392 D52 1.10509 -0.00043 0.00000 -0.13396 -0.13401 0.97108 D53 -0.21800 0.00037 0.00000 0.13291 0.13306 -0.08493 D54 -2.00590 0.00134 0.00000 0.12124 0.12086 -1.88504 D55 1.57632 0.00108 0.00000 0.15994 0.15935 1.73568 D56 1.74329 -0.00119 0.00000 0.03818 0.03870 1.78198 D57 -0.04462 -0.00022 0.00000 0.02652 0.02650 -0.01812 D58 -2.74558 -0.00047 0.00000 0.06522 0.06499 -2.68059 D59 -1.98211 -0.00004 0.00000 0.12266 0.12324 -1.85887 D60 2.51317 0.00093 0.00000 0.11099 0.11104 2.62421 D61 -0.18779 0.00067 0.00000 0.14969 0.14954 -0.03826 D62 2.02920 -0.00017 0.00000 -0.04936 -0.05156 1.97764 D63 -1.12771 0.00003 0.00000 -0.04110 -0.04269 -1.17040 D64 0.02970 0.00019 0.00000 -0.02156 -0.02104 0.00866 D65 -3.12721 0.00040 0.00000 -0.01331 -0.01217 -3.13938 D66 -2.58273 -0.00040 0.00000 -0.08717 -0.08848 -2.67121 D67 0.54354 -0.00019 0.00000 -0.07891 -0.07961 0.46393 D68 -0.18303 0.00015 0.00000 0.06443 0.06428 -0.11876 D69 -2.36300 0.00051 0.00000 0.07431 0.07457 -2.28844 D70 1.88216 0.00036 0.00000 0.07339 0.07354 1.95570 D71 -2.28819 0.00025 0.00000 0.06904 0.06872 -2.21946 D72 1.81503 0.00061 0.00000 0.07892 0.07901 1.89404 D73 -0.22299 0.00045 0.00000 0.07800 0.07799 -0.14500 D74 1.97187 0.00003 0.00000 0.07008 0.06964 2.04151 D75 -0.20810 0.00039 0.00000 0.07996 0.07993 -0.12817 D76 -2.24612 0.00023 0.00000 0.07904 0.07890 -2.16722 D77 -1.85153 0.00027 0.00000 -0.03779 -0.03512 -1.88665 D78 1.30686 -0.00030 0.00000 -0.06083 -0.05868 1.24818 D79 0.04577 0.00016 0.00000 -0.02341 -0.02383 0.02194 D80 -3.07903 -0.00042 0.00000 -0.04645 -0.04739 -3.12642 D81 2.77193 0.00034 0.00000 -0.05413 -0.05372 2.71821 D82 -0.35287 -0.00024 0.00000 -0.07717 -0.07728 -0.43015 D83 -0.02671 -0.00003 0.00000 0.00922 0.01021 -0.01650 D84 3.10162 0.00043 0.00000 0.02741 0.02881 3.13044 D85 -0.00117 -0.00009 0.00000 0.00734 0.00633 0.00516 D86 -3.13064 -0.00025 0.00000 0.00075 -0.00071 -3.13135 Item Value Threshold Converged? Maximum Force 0.002078 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.389569 0.001800 NO RMS Displacement 0.086691 0.001200 NO Predicted change in Energy=-1.830326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876045 0.688014 -0.637732 2 6 0 1.272642 0.844113 0.609122 3 6 0 1.042416 0.520722 -1.747053 4 6 0 -0.332481 0.491850 -1.535399 5 6 0 0.552852 -1.204429 0.648008 6 6 0 -0.951623 1.304682 -0.447966 7 6 0 -0.212365 -1.427307 -0.515254 8 6 0 -0.021489 1.575014 0.708851 9 6 0 -1.635852 -1.506000 -0.087378 10 8 0 -1.709146 -1.302623 1.306545 11 6 0 -0.397526 -1.119982 1.789369 12 8 0 -0.287473 -0.941438 2.991499 13 8 0 -2.697411 -1.693470 -0.659412 14 1 0 2.962388 0.547731 -0.730309 15 1 0 1.874577 0.787732 1.529729 16 1 0 1.467300 0.264165 -2.728428 17 1 0 -1.009428 0.179204 -2.347237 18 1 0 1.582719 -1.526115 0.816721 19 1 0 -1.285020 2.280518 -0.900582 20 1 0 -1.886711 0.803236 -0.073629 21 1 0 0.122711 -1.923519 -1.427666 22 1 0 -0.532232 1.337075 1.681398 23 1 0 0.228435 2.673772 0.736741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393953 0.000000 3 C 1.397683 2.389382 0.000000 4 C 2.392044 2.701755 1.391392 0.000000 5 C 2.642973 2.171665 2.992012 2.903178 0.000000 6 C 2.900344 2.505377 2.505675 1.492161 3.124139 7 C 2.975070 2.937484 2.624237 2.176760 1.410111 8 C 2.490118 1.489610 2.876611 2.511299 2.838815 9 C 4.177320 3.803614 3.746363 2.790509 2.328554 10 O 4.538330 3.739777 4.496681 3.632077 2.357954 11 C 3.785339 2.835509 4.155913 3.695445 1.487634 12 O 4.528491 3.361230 5.134236 4.748594 2.503449 13 O 5.156397 4.879531 4.480168 3.337044 3.537333 14 H 1.099269 2.176502 2.172739 3.392264 3.282634 15 H 2.169754 1.101372 3.391325 3.788623 2.548154 16 H 2.172034 3.393151 1.099748 2.171260 3.793851 17 H 3.392234 3.793416 2.164929 1.102309 3.650569 18 H 2.665303 2.399421 3.324817 3.643164 1.092049 19 H 3.549294 3.299106 3.038149 2.123595 4.233291 20 H 3.806550 3.232543 3.385254 2.156239 3.240826 21 H 3.243190 3.623621 2.631003 2.460246 2.238423 22 H 3.405795 2.156469 3.860080 3.331980 2.950346 23 H 2.923530 2.110523 3.386358 3.199693 3.892757 6 7 8 9 10 6 C 0.000000 7 C 2.831041 0.000000 8 C 1.508793 3.247892 0.000000 9 C 2.915155 1.488484 3.568305 0.000000 10 O 3.232676 2.361112 3.389133 1.410587 0.000000 11 C 3.345398 2.332385 2.927785 2.281368 1.409547 12 O 4.161258 3.541049 3.407896 3.408275 2.233982 13 O 3.475831 2.503413 4.440236 1.220359 2.234819 14 H 3.996521 3.745141 3.468431 5.076907 5.421791 15 H 3.487968 3.666562 2.211045 4.494369 4.154812 16 H 3.483442 3.252767 3.968590 4.442767 5.368952 17 H 2.208455 2.563659 3.501998 2.887781 4.004440 18 H 4.004465 2.237465 3.493153 3.343202 3.335604 19 H 1.126174 3.879050 2.164375 3.888714 4.229679 20 H 1.125152 2.823790 2.164942 2.322863 2.524095 21 H 3.540521 1.091328 4.101857 2.250164 3.349197 22 H 2.170513 3.545335 1.123975 3.525567 2.914386 23 H 2.161129 4.310527 1.127168 4.650294 4.459889 11 12 13 14 15 11 C 0.000000 12 O 1.220289 0.000000 13 O 3.408062 4.438751 0.000000 14 H 4.518746 5.160530 6.087802 0.000000 15 H 2.978126 3.130696 5.643737 2.519664 0.000000 16 H 5.079757 6.103300 5.045590 2.511609 4.309512 17 H 4.378791 5.502650 3.033965 4.304137 4.870180 18 H 2.243292 2.927306 4.530617 2.932171 2.438738 19 H 4.425706 5.150183 4.224403 4.590427 4.256509 20 H 3.063854 3.872526 2.689594 4.900028 4.088800 21 H 3.356431 4.545520 2.931931 3.828466 4.377910 22 H 2.463114 2.639676 4.399044 4.318769 2.473360 23 H 3.986530 4.291833 5.438991 3.761222 2.625978 16 17 18 19 20 16 H 0.000000 17 H 2.507331 0.000000 18 H 3.973224 4.431475 0.000000 19 H 3.870654 2.565986 5.065916 0.000000 20 H 4.311374 2.515618 4.272651 1.796731 0.000000 21 H 2.878517 2.559060 2.706812 4.464689 3.647792 22 H 4.959418 4.218801 3.663132 2.850156 2.280289 23 H 4.398681 4.155250 4.413562 2.264072 2.937592 21 22 23 21 H 0.000000 22 H 4.552658 0.000000 23 H 5.082413 1.804923 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349496 -0.508708 -0.707657 2 6 0 1.469057 -1.294144 0.034652 3 6 0 2.246191 0.879494 -0.582200 4 6 0 1.255840 1.390489 0.250904 5 6 0 -0.254728 -0.669219 -1.129035 6 6 0 0.841541 0.653418 1.480385 7 6 0 -0.322874 0.738917 -1.098688 8 6 0 1.046287 -0.838587 1.388414 9 6 0 -1.477223 1.096874 -0.229821 10 8 0 -2.062516 -0.086062 0.268025 11 6 0 -1.348776 -1.180670 -0.260397 12 8 0 -1.741713 -2.287936 0.069249 13 8 0 -1.992873 2.143307 0.128450 14 1 0 2.997085 -0.952450 -1.477147 15 1 0 1.378780 -2.372830 -0.168591 16 1 0 2.825930 1.542180 -1.241134 17 1 0 1.021872 2.467548 0.233917 18 1 0 0.122223 -1.281375 -1.951072 19 1 0 1.440106 1.064462 2.341217 20 1 0 -0.235250 0.874411 1.720488 21 1 0 0.021022 1.422524 -1.876773 22 1 0 0.114856 -1.378819 1.710757 23 1 0 1.861322 -1.147312 2.103197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214499 0.8889651 0.6810854 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 471.3446020833 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999283 0.031734 0.008477 0.018808 Ang= 4.34 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) = -0.497125189986E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 -0.000460341 0.000851962 0.001039141 2 6 0.002499954 0.000135841 -0.000136768 3 6 0.001032286 0.001207302 -0.000770846 4 6 -0.002260886 0.000165257 -0.001575575 5 6 0.000263329 -0.002008985 -0.001230524 6 6 -0.004912049 -0.001754836 -0.007737028 7 6 -0.000368476 0.000356984 0.004704463 8 6 0.005960689 0.001915871 0.005884610 9 6 0.000492080 -0.000706782 0.000401445 10 8 -0.000677875 -0.000396400 -0.000096198 11 6 -0.000770188 -0.001004783 -0.001082349 12 8 0.000034974 0.000059767 0.000525648 13 8 -0.000232531 -0.000461826 -0.000003148 14 1 -0.000192619 -0.000288529 0.000273261 15 1 0.000051319 0.000953185 0.000607576 16 1 -0.000137232 -0.000347686 0.000175916 17 1 -0.000696318 0.000254763 0.000113763 18 1 0.000491967 -0.000606381 -0.000601703 19 1 0.000499712 0.000131051 -0.000315517 20 1 -0.000830864 0.001119894 -0.000910480 21 1 0.000334158 0.000361012 -0.000296948 22 1 0.000254316 -0.000131935 0.000227816 23 1 -0.000375405 0.000195256 0.000803445 ------------------------------------------------------------------- Cartesian Forces: Max 0.007737028 RMS 0.001787302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009208712 RMS 0.000963224 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08246 -0.00109 0.00347 0.00810 0.00883 Eigenvalues --- 0.00969 0.01056 0.01508 0.01755 0.02144 Eigenvalues --- 0.02243 0.02528 0.02689 0.03103 0.03287 Eigenvalues --- 0.03544 0.03627 0.03680 0.03746 0.03881 Eigenvalues --- 0.04052 0.04275 0.04387 0.04430 0.05653 Eigenvalues --- 0.05890 0.06188 0.06364 0.06925 0.07871 Eigenvalues --- 0.07915 0.09423 0.09490 0.10203 0.12327 Eigenvalues --- 0.12921 0.13937 0.16337 0.16995 0.21530 Eigenvalues --- 0.25160 0.27649 0.29220 0.30147 0.31806 Eigenvalues --- 0.31952 0.32912 0.32961 0.33067 0.33752 Eigenvalues --- 0.34567 0.34834 0.35230 0.36706 0.37312 Eigenvalues --- 0.38184 0.40247 0.43262 0.49933 0.54945 Eigenvalues --- 0.70394 1.22785 1.24415 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D32 D60 1 0.62542 0.55790 -0.13403 -0.12236 0.11821 D5 D58 R1 D66 D29 1 0.11384 -0.11267 -0.10759 -0.10673 -0.10485 RFO step: Lambda0=1.488000779D-04 Lambda=-3.09665906D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08998944 RMS(Int)= 0.00712170 Iteration 2 RMS(Cart)= 0.00759462 RMS(Int)= 0.00105770 Iteration 3 RMS(Cart)= 0.00006912 RMS(Int)= 0.00105533 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00105533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63419 -0.00079 0.00000 0.00047 0.00081 2.63500 R2 2.64124 0.00130 0.00000 -0.00603 -0.00566 2.63558 R3 2.07732 -0.00018 0.00000 0.00120 0.00120 2.07852 R4 4.10385 0.00288 0.00000 -0.02000 -0.02088 4.08298 R5 2.81495 0.00031 0.00000 -0.00702 -0.00684 2.80812 R6 2.08129 0.00049 0.00000 0.00355 0.00355 2.08484 R7 2.62935 0.00147 0.00000 0.00178 0.00180 2.63115 R8 2.07822 -0.00013 0.00000 -0.00011 -0.00011 2.07811 R9 2.81978 -0.00118 0.00000 -0.00372 -0.00398 2.81579 R10 4.11348 0.00293 0.00000 -0.01292 -0.01216 4.10132 R11 2.08306 0.00027 0.00000 0.00140 0.00140 2.08446 R12 2.66472 -0.00083 0.00000 -0.00802 -0.00730 2.65743 R13 2.81122 0.00058 0.00000 0.00427 0.00419 2.81541 R14 2.06367 0.00055 0.00000 0.00344 0.00344 2.06711 R15 2.85121 0.00921 0.00000 0.08467 0.08442 2.93563 R16 2.12816 0.00009 0.00000 -0.00101 -0.00101 2.12715 R17 2.12623 -0.00011 0.00000 -0.00776 -0.00776 2.11846 R18 2.81283 0.00011 0.00000 -0.00365 -0.00303 2.80979 R19 2.06231 0.00019 0.00000 0.00490 0.00490 2.06722 R20 2.12401 0.00011 0.00000 0.00090 0.00090 2.12491 R21 2.13004 0.00013 0.00000 -0.00601 -0.00601 2.12403 R22 2.66562 -0.00062 0.00000 -0.00253 -0.00306 2.66256 R23 2.30614 0.00027 0.00000 0.00116 0.00116 2.30730 R24 2.66366 0.00014 0.00000 0.00089 -0.00007 2.66358 R25 2.30601 0.00053 0.00000 0.00175 0.00175 2.30776 A1 2.05460 0.00095 0.00000 0.01975 0.01840 2.07300 A2 2.11461 -0.00073 0.00000 -0.01729 -0.01690 2.09771 A3 2.10285 -0.00028 0.00000 -0.00655 -0.00596 2.09689 A4 1.62468 -0.00093 0.00000 0.00511 0.00570 1.63038 A5 2.08392 -0.00041 0.00000 0.00800 0.00723 2.09115 A6 2.10059 0.00048 0.00000 -0.00273 -0.00297 2.09762 A7 1.74538 0.00110 0.00000 -0.01035 -0.01251 1.73287 A8 1.68896 0.00034 0.00000 0.03144 0.03239 1.72135 A9 2.03082 -0.00025 0.00000 -0.01535 -0.01442 2.01639 A10 2.06135 0.00058 0.00000 0.00332 0.00176 2.06311 A11 2.10104 -0.00026 0.00000 -0.00294 -0.00229 2.09875 A12 2.10909 -0.00038 0.00000 -0.00197 -0.00112 2.10797 A13 2.10547 -0.00024 0.00000 -0.02117 -0.02313 2.08235 A14 1.60586 -0.00129 0.00000 0.00202 0.00212 1.60798 A15 2.09519 0.00060 0.00000 0.01889 0.01926 2.11445 A16 1.73314 0.00108 0.00000 0.01129 0.01148 1.74462 A17 2.02240 -0.00049 0.00000 -0.00654 -0.00535 2.01705 A18 1.70014 0.00064 0.00000 0.01147 0.01133 1.71147 A19 1.89040 0.00017 0.00000 -0.03506 -0.03712 1.85328 A20 1.74359 0.00112 0.00000 -0.00583 -0.00676 1.73683 A21 1.53885 -0.00050 0.00000 0.07625 0.07784 1.61670 A22 1.87047 -0.00075 0.00000 -0.00992 -0.00924 1.86124 A23 2.20515 0.00004 0.00000 -0.02216 -0.02190 2.18324 A24 2.09516 0.00042 0.00000 0.01223 0.01057 2.10573 A25 1.98293 -0.00087 0.00000 -0.00389 -0.00948 1.97345 A26 1.87754 0.00014 0.00000 0.00237 0.00399 1.88154 A27 1.92253 0.00016 0.00000 0.01387 0.01535 1.93788 A28 1.91282 0.00056 0.00000 -0.02137 -0.02024 1.89259 A29 1.91464 0.00046 0.00000 0.00106 0.00323 1.91787 A30 1.84819 -0.00041 0.00000 0.00853 0.00762 1.85582 A31 1.85168 0.00093 0.00000 0.05755 0.05507 1.90675 A32 1.69971 0.00082 0.00000 0.04870 0.04830 1.74801 A33 1.59680 -0.00098 0.00000 -0.06824 -0.06739 1.52941 A34 1.86522 0.00048 0.00000 0.01007 0.00834 1.87356 A35 2.20800 -0.00054 0.00000 -0.00620 -0.00497 2.20303 A36 2.10589 -0.00023 0.00000 -0.01755 -0.01738 2.08851 A37 1.97831 -0.00053 0.00000 0.00248 -0.00275 1.97557 A38 1.92712 0.00012 0.00000 -0.00761 -0.00593 1.92120 A39 1.86223 0.00011 0.00000 0.02401 0.02520 1.88743 A40 1.92342 0.00022 0.00000 -0.01974 -0.01875 1.90466 A41 1.90743 0.00040 0.00000 0.00397 0.00573 1.91316 A42 1.86054 -0.00032 0.00000 -0.00170 -0.00242 1.85811 A43 1.90300 0.00027 0.00000 -0.00253 -0.00144 1.90157 A44 2.35360 -0.00005 0.00000 0.00075 0.00011 2.35371 A45 2.02657 -0.00021 0.00000 0.00189 0.00126 2.02783 A46 1.88475 -0.00061 0.00000 -0.00366 -0.00410 1.88065 A47 1.90108 0.00061 0.00000 0.00556 0.00566 1.90673 A48 2.35534 -0.00029 0.00000 -0.00169 -0.00178 2.35356 A49 2.02675 -0.00032 0.00000 -0.00379 -0.00389 2.02286 D1 1.19863 -0.00002 0.00000 -0.01069 -0.01164 1.18699 D2 -0.60430 -0.00067 0.00000 -0.00319 -0.00183 -0.60613 D3 2.93864 -0.00012 0.00000 0.02872 0.02921 2.96785 D4 -1.78401 0.00037 0.00000 0.01878 0.01784 -1.76616 D5 2.69625 -0.00028 0.00000 0.02629 0.02766 2.72391 D6 -0.04400 0.00027 0.00000 0.05820 0.05870 0.01470 D7 -0.02341 0.00012 0.00000 0.05009 0.05075 0.02734 D8 -3.00261 0.00055 0.00000 0.06122 0.06183 -2.94078 D9 2.96035 -0.00031 0.00000 0.01978 0.02023 2.98058 D10 -0.01885 0.00012 0.00000 0.03091 0.03131 0.01246 D11 -0.96781 0.00006 0.00000 -0.06516 -0.06441 -1.03221 D12 -2.92130 0.00035 0.00000 -0.04048 -0.04034 -2.96164 D13 1.26412 -0.00006 0.00000 -0.06652 -0.06624 1.19788 D14 1.13668 -0.00040 0.00000 -0.05744 -0.05774 1.07893 D15 -0.81682 -0.00011 0.00000 -0.03276 -0.03368 -0.85049 D16 -2.91458 -0.00051 0.00000 -0.05880 -0.05958 -2.97416 D17 -3.08083 -0.00031 0.00000 -0.06749 -0.06727 3.13508 D18 1.24886 -0.00002 0.00000 -0.04280 -0.04320 1.20566 D19 -0.84891 -0.00043 0.00000 -0.06884 -0.06911 -0.91801 D20 0.65656 0.00007 0.00000 -0.13322 -0.13299 0.52357 D21 2.82423 0.00006 0.00000 -0.16330 -0.16398 2.66024 D22 -1.44375 -0.00020 0.00000 -0.15586 -0.15586 -1.59961 D23 -1.07711 0.00062 0.00000 -0.13520 -0.13408 -1.21120 D24 1.09056 0.00061 0.00000 -0.16529 -0.16508 0.92548 D25 3.10577 0.00035 0.00000 -0.15785 -0.15695 2.94882 D26 -2.87074 -0.00030 0.00000 -0.16131 -0.16035 -3.03108 D27 -0.70307 -0.00031 0.00000 -0.19139 -0.19134 -0.89441 D28 1.31214 -0.00056 0.00000 -0.18396 -0.18321 1.12893 D29 0.57674 0.00073 0.00000 0.02497 0.02521 0.60195 D30 -1.20434 0.00030 0.00000 0.01391 0.01434 -1.19000 D31 -2.94534 0.00024 0.00000 -0.00317 -0.00299 -2.94832 D32 -2.72802 0.00032 0.00000 0.01369 0.01395 -2.71407 D33 1.77409 -0.00012 0.00000 0.00264 0.00308 1.77717 D34 0.03309 -0.00018 0.00000 -0.01445 -0.01424 0.01884 D35 -0.47705 -0.00038 0.00000 -0.14806 -0.14725 -0.62430 D36 1.64346 -0.00014 0.00000 -0.17589 -0.17587 1.46759 D37 -2.63302 -0.00047 0.00000 -0.15726 -0.15632 -2.78933 D38 1.23247 -0.00131 0.00000 -0.14390 -0.14364 1.08883 D39 -2.93020 -0.00106 0.00000 -0.17174 -0.17226 -3.10246 D40 -0.92349 -0.00139 0.00000 -0.15310 -0.15270 -1.07619 D41 3.02991 -0.00013 0.00000 -0.12654 -0.12603 2.90388 D42 -1.13277 0.00011 0.00000 -0.15438 -0.15465 -1.28742 D43 0.87394 -0.00022 0.00000 -0.13574 -0.13510 0.73885 D44 1.11375 -0.00095 0.00000 -0.08964 -0.09090 1.02285 D45 3.03354 0.00007 0.00000 -0.04765 -0.04645 2.98709 D46 -1.13465 -0.00023 0.00000 -0.07156 -0.07191 -1.20656 D47 -1.00673 -0.00059 0.00000 -0.07001 -0.06932 -1.07605 D48 0.91306 0.00044 0.00000 -0.02802 -0.02487 0.88819 D49 3.02806 0.00013 0.00000 -0.05193 -0.05033 2.97773 D50 -3.06371 -0.00049 0.00000 -0.06876 -0.06952 -3.13323 D51 -1.14392 0.00054 0.00000 -0.02677 -0.02507 -1.16899 D52 0.97108 0.00023 0.00000 -0.05068 -0.05053 0.92055 D53 -0.08493 0.00016 0.00000 0.09402 0.09543 0.01049 D54 -1.88504 -0.00128 0.00000 0.01460 0.01512 -1.86992 D55 1.73568 -0.00064 0.00000 0.04805 0.04848 1.78416 D56 1.78198 0.00117 0.00000 0.06817 0.06893 1.85091 D57 -0.01812 -0.00027 0.00000 -0.01125 -0.01138 -0.02950 D58 -2.68059 0.00037 0.00000 0.02220 0.02198 -2.65861 D59 -1.85887 0.00066 0.00000 0.03183 0.03315 -1.82572 D60 2.62421 -0.00078 0.00000 -0.04760 -0.04716 2.57705 D61 -0.03826 -0.00014 0.00000 -0.01415 -0.01380 -0.05205 D62 1.97764 0.00051 0.00000 -0.04688 -0.04851 1.92914 D63 -1.17040 0.00018 0.00000 -0.03106 -0.03246 -1.20286 D64 0.00866 0.00010 0.00000 -0.00297 -0.00264 0.00603 D65 -3.13938 -0.00023 0.00000 0.01285 0.01341 -3.12597 D66 -2.67121 0.00067 0.00000 0.04182 0.04195 -2.62926 D67 0.46393 0.00034 0.00000 0.05764 0.05799 0.52192 D68 -0.11876 0.00029 0.00000 0.18789 0.18813 0.06938 D69 -2.28844 0.00034 0.00000 0.21135 0.21196 -2.07648 D70 1.95570 0.00037 0.00000 0.22249 0.22233 2.17804 D71 -2.21946 0.00029 0.00000 0.20274 0.20329 -2.01617 D72 1.89404 0.00035 0.00000 0.22620 0.22712 2.12116 D73 -0.14500 0.00038 0.00000 0.23734 0.23750 0.09249 D74 2.04151 0.00021 0.00000 0.20405 0.20382 2.24533 D75 -0.12817 0.00027 0.00000 0.22751 0.22764 0.09947 D76 -2.16722 0.00030 0.00000 0.23865 0.23802 -1.92920 D77 -1.88665 -0.00104 0.00000 -0.06006 -0.05923 -1.94588 D78 1.24818 -0.00063 0.00000 -0.03824 -0.03769 1.21049 D79 0.02194 0.00037 0.00000 0.02201 0.02195 0.04388 D80 -3.12642 0.00078 0.00000 0.04384 0.04349 -3.08293 D81 2.71821 -0.00034 0.00000 -0.00594 -0.00536 2.71286 D82 -0.43015 0.00007 0.00000 0.01588 0.01619 -0.41396 D83 -0.01650 -0.00029 0.00000 -0.02368 -0.02325 -0.03975 D84 3.13044 -0.00062 0.00000 -0.04091 -0.04027 3.09017 D85 0.00516 0.00012 0.00000 0.01669 0.01626 0.02141 D86 -3.13135 0.00039 0.00000 0.00422 0.00361 -3.12774 Item Value Threshold Converged? Maximum Force 0.009209 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.396399 0.001800 NO RMS Displacement 0.091275 0.001200 NO Predicted change in Energy=-3.032895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855750 0.712194 -0.635740 2 6 0 1.244544 0.845464 0.610440 3 6 0 1.053773 0.508826 -1.758518 4 6 0 -0.327391 0.481558 -1.584535 5 6 0 0.585701 -1.211847 0.651267 6 6 0 -0.950332 1.359934 -0.554652 7 6 0 -0.232673 -1.383867 -0.479313 8 6 0 -0.074253 1.521762 0.717967 9 6 0 -1.637161 -1.476178 -0.000041 10 8 0 -1.656000 -1.301792 1.397966 11 6 0 -0.322565 -1.156167 1.830929 12 8 0 -0.164997 -1.009703 3.033048 13 8 0 -2.717743 -1.673956 -0.532955 14 1 0 2.946503 0.589552 -0.706536 15 1 0 1.853751 0.842407 1.530234 16 1 0 1.506216 0.213706 -2.716389 17 1 0 -0.997983 0.147732 -2.394215 18 1 0 1.607324 -1.589742 0.751421 19 1 0 -1.101127 2.376173 -1.014635 20 1 0 -1.969175 0.987805 -0.271423 21 1 0 0.052917 -1.871619 -1.415905 22 1 0 -0.639005 1.127310 1.606708 23 1 0 0.107257 2.613393 0.914816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394381 0.000000 3 C 1.394689 2.400350 0.000000 4 C 2.391550 2.724211 1.392346 0.000000 5 C 2.640331 2.160618 2.997812 2.949606 0.000000 6 C 2.881014 2.537637 2.487994 1.490053 3.229194 7 C 2.963014 2.887845 2.621755 2.170323 1.406250 8 C 2.492557 1.485991 2.903698 2.539217 2.812936 9 C 4.170553 3.750591 3.778043 2.838811 2.331349 10 O 4.530396 3.693787 4.537025 3.720330 2.364503 11 C 3.784216 2.819921 4.189349 3.787818 1.489849 12 O 4.528615 3.361173 5.172083 4.855132 2.505452 13 O 5.159566 4.832655 4.526685 3.386125 3.539586 14 H 1.099906 2.167160 2.166935 3.391302 3.265280 15 H 2.169885 1.103252 3.401049 3.819605 2.569143 16 H 2.167895 3.396378 1.099690 2.171394 3.771029 17 H 3.399213 3.813622 2.178119 1.103048 3.692083 18 H 2.699044 2.466113 3.318162 3.672887 1.093869 19 H 3.414017 3.238227 2.946853 2.124386 4.300524 20 H 3.852108 3.335556 3.402805 2.162407 3.495314 21 H 3.245760 3.592852 2.604922 2.389668 2.234359 22 H 3.380044 2.149359 3.817429 3.270800 2.807922 23 H 3.012641 2.124062 3.531545 3.313668 3.864043 6 7 8 9 10 6 C 0.000000 7 C 2.837103 0.000000 8 C 1.553468 3.146627 0.000000 9 C 2.970329 1.486879 3.456279 0.000000 10 O 3.375717 2.357281 3.307080 1.408967 0.000000 11 C 3.523614 2.323176 2.910610 2.276625 1.409508 12 O 4.370758 3.532883 3.431640 3.403601 2.232017 13 O 3.511225 2.502519 4.331912 1.220972 2.234784 14 H 3.975158 3.748756 3.467448 5.077041 5.402698 15 H 3.532346 3.653456 2.199660 4.461395 4.115026 16 H 3.467214 3.252766 4.000462 4.484983 5.405947 17 H 2.203565 2.568725 3.525183 2.962719 4.112754 18 H 4.116797 2.223214 3.536987 3.332307 3.339195 19 H 1.125640 3.895983 2.187784 4.019619 4.433503 20 H 1.121043 2.946776 2.203345 2.501019 2.850823 21 H 3.491590 1.093923 4.010564 2.239957 3.341103 22 H 2.196022 3.289772 1.124454 3.218090 2.641664 23 H 2.202043 4.247027 1.123990 4.539224 4.321017 11 12 13 14 15 11 C 0.000000 12 O 1.221216 0.000000 13 O 3.404840 4.435553 0.000000 14 H 4.491444 5.120892 6.102236 0.000000 15 H 2.970029 3.124757 5.611363 2.502235 0.000000 16 H 5.089115 6.111114 5.115905 2.501039 4.306954 17 H 4.473052 5.611481 3.120964 4.313054 4.900639 18 H 2.253397 2.946759 4.512529 2.944208 2.565662 19 H 4.602263 5.359500 4.387369 4.435115 4.190478 20 H 3.424592 4.261998 2.777360 4.950941 4.228697 21 H 3.345862 4.536912 2.914657 3.864376 4.391888 22 H 2.316177 2.612653 4.092237 4.300715 2.510150 23 H 3.903024 4.205694 5.334607 3.845261 2.562299 16 17 18 19 20 16 H 0.000000 17 H 2.525700 0.000000 18 H 3.910032 4.438634 0.000000 19 H 3.790840 2.622943 5.116946 0.000000 20 H 4.319193 2.480964 4.525627 1.798175 0.000000 21 H 2.855156 2.477753 2.681965 4.420019 3.684427 22 H 4.911803 4.134710 3.627655 2.940180 2.305686 23 H 4.571787 4.272087 4.465786 2.288940 2.891586 21 22 23 21 H 0.000000 22 H 4.313759 0.000000 23 H 5.054755 1.801129 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.294900 -0.724880 -0.656345 2 6 0 1.339478 -1.376230 0.122891 3 6 0 2.318754 0.669590 -0.662804 4 6 0 1.404025 1.347168 0.138936 5 6 0 -0.306720 -0.707693 -1.106484 6 6 0 1.009212 0.760932 1.450694 7 6 0 -0.269238 0.697831 -1.081250 8 6 0 0.921605 -0.789812 1.422762 9 6 0 -1.403420 1.156455 -0.236204 10 8 0 -2.072403 0.030077 0.282376 11 6 0 -1.445396 -1.119782 -0.238586 12 8 0 -1.921678 -2.189918 0.106861 13 8 0 -1.860252 2.245096 0.075145 14 1 0 2.893984 -1.290918 -1.384694 15 1 0 1.189828 -2.464640 0.022222 16 1 0 2.926837 1.209839 -1.402860 17 1 0 1.254693 2.435539 0.039621 18 1 0 0.004896 -1.330009 -1.950384 19 1 0 1.785490 1.060045 2.208975 20 1 0 0.037598 1.191380 1.807651 21 1 0 0.114013 1.348607 -1.872626 22 1 0 -0.129925 -1.103950 1.667709 23 1 0 1.578049 -1.219399 2.227678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195783 0.8811537 0.6744576 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 470.4733527211 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999059 0.024638 -0.002699 0.035585 Ang= 4.97 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) = -0.489718801011E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 0.003159105 -0.001975285 0.000337180 2 6 0.000473452 0.000225727 -0.000117780 3 6 0.001769714 0.000045132 -0.001116207 4 6 -0.004181479 0.001806208 0.004051660 5 6 0.001696834 0.001925752 0.002484555 6 6 0.011856002 0.003837927 0.014569545 7 6 -0.003974787 -0.003857030 -0.008390314 8 6 -0.013462088 -0.003190684 -0.013674853 9 6 -0.001660626 0.001364323 -0.000552386 10 8 0.000370472 -0.000734204 0.000179463 11 6 0.000990673 -0.000371632 0.003280999 12 8 0.000260927 -0.000780774 -0.001029473 13 8 0.000764535 0.000774132 0.000377224 14 1 0.000333531 0.000502619 -0.000353072 15 1 -0.000323123 -0.001247723 -0.000152025 16 1 0.000009270 0.000412228 -0.000259515 17 1 0.001084495 -0.000168550 0.000105545 18 1 0.000094718 0.002826102 0.000775925 19 1 0.000531836 -0.000614173 -0.000058717 20 1 0.000489163 -0.001659094 0.000707780 21 1 0.000589808 -0.001263530 0.001026704 22 1 -0.000334839 0.002309667 -0.000395817 23 1 -0.000537594 -0.000167136 -0.001796420 ------------------------------------------------------------------- Cartesian Forces: Max 0.014569545 RMS 0.003739224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017825528 RMS 0.001739987 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 9 11 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08250 0.00122 0.00201 0.00787 0.00848 Eigenvalues --- 0.01010 0.01059 0.01512 0.01757 0.02150 Eigenvalues --- 0.02209 0.02529 0.02720 0.03120 0.03310 Eigenvalues --- 0.03599 0.03632 0.03687 0.03750 0.03912 Eigenvalues --- 0.04059 0.04338 0.04434 0.04438 0.05749 Eigenvalues --- 0.05916 0.06240 0.06367 0.06859 0.07852 Eigenvalues --- 0.08024 0.09417 0.09455 0.10203 0.11941 Eigenvalues --- 0.12967 0.13939 0.16381 0.16999 0.21328 Eigenvalues --- 0.25605 0.27487 0.29259 0.30188 0.31775 Eigenvalues --- 0.32016 0.32915 0.32968 0.33073 0.33747 Eigenvalues --- 0.34568 0.34818 0.35229 0.36708 0.37356 Eigenvalues --- 0.38226 0.40287 0.43285 0.49854 0.54996 Eigenvalues --- 0.70396 1.22781 1.24413 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D32 1 -0.61852 -0.55903 0.13595 -0.12183 0.12084 D5 D66 D58 D35 R1 1 -0.11502 0.11325 0.11191 -0.10853 0.10621 RFO step: Lambda0=1.134208999D-04 Lambda=-2.62337934D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01995994 RMS(Int)= 0.00032663 Iteration 2 RMS(Cart)= 0.00034677 RMS(Int)= 0.00010721 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 0.00084 0.00000 -0.00235 -0.00235 2.63265 R2 2.63558 -0.00084 0.00000 0.00438 0.00436 2.63994 R3 2.07852 0.00030 0.00000 -0.00043 -0.00043 2.07809 R4 4.08298 -0.00103 0.00000 0.02351 0.02334 4.10632 R5 2.80812 0.00392 0.00000 0.00888 0.00889 2.81700 R6 2.08484 -0.00030 0.00000 -0.00189 -0.00189 2.08295 R7 2.63115 0.00201 0.00000 0.00731 0.00729 2.63844 R8 2.07811 0.00012 0.00000 -0.00068 -0.00068 2.07743 R9 2.81579 -0.00078 0.00000 -0.00125 -0.00128 2.81452 R10 4.10132 -0.00047 0.00000 0.00470 0.00490 4.10622 R11 2.08446 -0.00069 0.00000 -0.00226 -0.00226 2.08220 R12 2.65743 0.00502 0.00000 0.01251 0.01266 2.67009 R13 2.81541 0.00046 0.00000 -0.00204 -0.00203 2.81338 R14 2.06711 -0.00082 0.00000 -0.00300 -0.00300 2.06412 R15 2.93563 -0.01783 0.00000 -0.06219 -0.06223 2.87340 R16 2.12715 -0.00060 0.00000 0.00152 0.00152 2.12867 R17 2.11846 0.00028 0.00000 0.00542 0.00542 2.12388 R18 2.80979 0.00056 0.00000 0.00185 0.00189 2.81169 R19 2.06722 -0.00016 0.00000 -0.00335 -0.00335 2.06386 R20 2.12491 -0.00095 0.00000 -0.00037 -0.00037 2.12454 R21 2.12403 -0.00056 0.00000 0.00312 0.00312 2.12715 R22 2.66256 0.00079 0.00000 0.00078 0.00071 2.66328 R23 2.30730 -0.00097 0.00000 -0.00094 -0.00094 2.30636 R24 2.66358 0.00030 0.00000 -0.00053 -0.00062 2.66297 R25 2.30776 -0.00107 0.00000 -0.00109 -0.00109 2.30668 A1 2.07300 -0.00201 0.00000 -0.00921 -0.00928 2.06372 A2 2.09771 0.00133 0.00000 0.00866 0.00864 2.10635 A3 2.09689 0.00086 0.00000 0.00305 0.00303 2.09993 A4 1.63038 0.00092 0.00000 -0.00906 -0.00904 1.62134 A5 2.09115 -0.00025 0.00000 0.00355 0.00359 2.09474 A6 2.09762 -0.00091 0.00000 0.00242 0.00224 2.09986 A7 1.73287 -0.00019 0.00000 -0.00141 -0.00165 1.73122 A8 1.72135 -0.00087 0.00000 -0.01063 -0.01048 1.71087 A9 2.01639 0.00118 0.00000 0.00287 0.00278 2.01918 A10 2.06311 -0.00100 0.00000 -0.00351 -0.00358 2.05953 A11 2.09875 0.00069 0.00000 0.00345 0.00347 2.10222 A12 2.10797 0.00041 0.00000 0.00072 0.00076 2.10873 A13 2.08235 -0.00051 0.00000 0.00333 0.00318 2.08553 A14 1.60798 0.00102 0.00000 0.00383 0.00375 1.61173 A15 2.11445 -0.00079 0.00000 -0.00890 -0.00887 2.10558 A16 1.74462 0.00053 0.00000 0.00594 0.00614 1.75076 A17 2.01705 0.00115 0.00000 0.00739 0.00746 2.02451 A18 1.71147 -0.00125 0.00000 -0.01489 -0.01498 1.69649 A19 1.85328 -0.00035 0.00000 0.01533 0.01526 1.86854 A20 1.73683 0.00112 0.00000 0.00495 0.00476 1.74160 A21 1.61670 -0.00091 0.00000 -0.04172 -0.04160 1.57510 A22 1.86124 -0.00020 0.00000 0.00463 0.00459 1.86582 A23 2.18324 0.00148 0.00000 0.01751 0.01753 2.20078 A24 2.10573 -0.00117 0.00000 -0.00884 -0.00920 2.09654 A25 1.97345 0.00284 0.00000 0.00937 0.00926 1.98270 A26 1.88154 -0.00115 0.00000 -0.01435 -0.01440 1.86714 A27 1.93788 -0.00102 0.00000 -0.01258 -0.01257 1.92531 A28 1.89259 -0.00078 0.00000 0.00990 0.00993 1.90252 A29 1.91787 -0.00106 0.00000 0.00357 0.00369 1.92156 A30 1.85582 0.00107 0.00000 0.00400 0.00382 1.85964 A31 1.90675 -0.00248 0.00000 -0.02662 -0.02670 1.88005 A32 1.74801 0.00060 0.00000 -0.01597 -0.01630 1.73171 A33 1.52941 0.00138 0.00000 0.03130 0.03128 1.56069 A34 1.87356 -0.00076 0.00000 -0.00632 -0.00673 1.86683 A35 2.20303 0.00078 0.00000 -0.00652 -0.00634 2.19670 A36 2.08851 0.00026 0.00000 0.01814 0.01829 2.10680 A37 1.97557 0.00108 0.00000 0.00551 0.00535 1.98092 A38 1.92120 0.00072 0.00000 0.00109 0.00102 1.92222 A39 1.88743 0.00007 0.00000 -0.00664 -0.00659 1.88084 A40 1.90466 -0.00066 0.00000 0.01110 0.01108 1.91574 A41 1.91316 -0.00128 0.00000 -0.00523 -0.00516 1.90800 A42 1.85811 0.00000 0.00000 -0.00685 -0.00685 1.85127 A43 1.90157 0.00003 0.00000 0.00216 0.00218 1.90375 A44 2.35371 0.00003 0.00000 -0.00028 -0.00030 2.35340 A45 2.02783 -0.00006 0.00000 -0.00178 -0.00180 2.02602 A46 1.88065 0.00115 0.00000 0.00405 0.00389 1.88455 A47 1.90673 -0.00015 0.00000 -0.00299 -0.00302 1.90371 A48 2.35356 -0.00032 0.00000 -0.00053 -0.00051 2.35305 A49 2.02286 0.00047 0.00000 0.00354 0.00356 2.02642 D1 1.18699 0.00143 0.00000 0.00775 0.00756 1.19454 D2 -0.60613 0.00115 0.00000 0.01417 0.01426 -0.59187 D3 2.96785 0.00080 0.00000 -0.00976 -0.00981 2.95804 D4 -1.76616 0.00025 0.00000 -0.00751 -0.00765 -1.77382 D5 2.72391 -0.00003 0.00000 -0.00109 -0.00095 2.72296 D6 0.01470 -0.00038 0.00000 -0.02502 -0.02502 -0.01032 D7 0.02734 -0.00054 0.00000 -0.01848 -0.01839 0.00895 D8 -2.94078 -0.00121 0.00000 -0.02279 -0.02269 -2.96347 D9 2.98058 0.00069 0.00000 -0.00260 -0.00261 2.97797 D10 0.01246 0.00002 0.00000 -0.00692 -0.00691 0.00555 D11 -1.03221 -0.00158 0.00000 0.00174 0.00178 -1.03043 D12 -2.96164 -0.00168 0.00000 -0.00952 -0.00954 -2.97118 D13 1.19788 -0.00045 0.00000 0.00817 0.00814 1.20601 D14 1.07893 -0.00166 0.00000 0.00309 0.00319 1.08212 D15 -0.85049 -0.00177 0.00000 -0.00817 -0.00813 -0.85863 D16 -2.97416 -0.00053 0.00000 0.00952 0.00954 -2.96462 D17 3.13508 -0.00070 0.00000 0.00292 0.00294 3.13803 D18 1.20566 -0.00081 0.00000 -0.00835 -0.00838 1.19728 D19 -0.91801 0.00043 0.00000 0.00935 0.00930 -0.90871 D20 0.52357 0.00035 0.00000 0.01591 0.01586 0.53943 D21 2.66024 0.00079 0.00000 0.03498 0.03490 2.69514 D22 -1.59961 0.00123 0.00000 0.02364 0.02358 -1.57602 D23 -1.21120 -0.00055 0.00000 0.02655 0.02663 -1.18457 D24 0.92548 -0.00011 0.00000 0.04563 0.04566 0.97114 D25 2.94882 0.00032 0.00000 0.03428 0.03435 2.98316 D26 -3.03108 0.00021 0.00000 0.03865 0.03872 -2.99236 D27 -0.89441 0.00064 0.00000 0.05773 0.05776 -0.83665 D28 1.12893 0.00108 0.00000 0.04639 0.04644 1.17537 D29 0.60195 -0.00042 0.00000 -0.00285 -0.00268 0.59927 D30 -1.19000 -0.00154 0.00000 -0.01252 -0.01255 -1.20255 D31 -2.94832 -0.00058 0.00000 0.00401 0.00406 -2.94426 D32 -2.71407 0.00028 0.00000 0.00177 0.00191 -2.71216 D33 1.77717 -0.00084 0.00000 -0.00790 -0.00796 1.76920 D34 0.01884 0.00012 0.00000 0.00862 0.00865 0.02749 D35 -0.62430 -0.00040 0.00000 0.02332 0.02337 -0.60093 D36 1.46759 -0.00040 0.00000 0.03175 0.03166 1.49924 D37 -2.78933 -0.00034 0.00000 0.02129 0.02134 -2.76799 D38 1.08883 0.00098 0.00000 0.03220 0.03229 1.12112 D39 -3.10246 0.00098 0.00000 0.04062 0.04057 -3.06189 D40 -1.07619 0.00104 0.00000 0.03017 0.03025 -1.04594 D41 2.90388 0.00017 0.00000 0.02050 0.02062 2.92449 D42 -1.28742 0.00017 0.00000 0.02893 0.02890 -1.25852 D43 0.73885 0.00023 0.00000 0.01848 0.01858 0.75743 D44 1.02285 0.00161 0.00000 0.02098 0.02078 1.04363 D45 2.98709 0.00020 0.00000 -0.00229 -0.00212 2.98497 D46 -1.20656 0.00075 0.00000 0.02101 0.02105 -1.18550 D47 -1.07605 0.00183 0.00000 0.01584 0.01573 -1.06032 D48 0.88819 0.00041 0.00000 -0.00743 -0.00717 0.88102 D49 2.97773 0.00097 0.00000 0.01587 0.01600 2.99373 D50 -3.13323 0.00083 0.00000 0.01068 0.01051 -3.12271 D51 -1.16899 -0.00058 0.00000 -0.01259 -0.01238 -1.18137 D52 0.92055 -0.00003 0.00000 0.01071 0.01079 0.93134 D53 0.01049 -0.00056 0.00000 -0.01733 -0.01716 -0.00667 D54 -1.86992 0.00020 0.00000 0.01563 0.01564 -1.85428 D55 1.78416 -0.00035 0.00000 -0.00053 -0.00040 1.78375 D56 1.85091 0.00047 0.00000 -0.00407 -0.00395 1.84696 D57 -0.02950 0.00123 0.00000 0.02890 0.02885 -0.00065 D58 -2.65861 0.00068 0.00000 0.01274 0.01281 -2.64580 D59 -1.82572 0.00019 0.00000 0.01665 0.01689 -1.80883 D60 2.57705 0.00095 0.00000 0.04962 0.04969 2.62675 D61 -0.05205 0.00040 0.00000 0.03345 0.03365 -0.01841 D62 1.92914 -0.00061 0.00000 0.00538 0.00531 1.93445 D63 -1.20286 -0.00029 0.00000 0.00178 0.00168 -1.20118 D64 0.00603 -0.00060 0.00000 -0.01444 -0.01446 -0.00843 D65 -3.12597 -0.00028 0.00000 -0.01804 -0.01808 3.13913 D66 -2.62926 -0.00130 0.00000 -0.04355 -0.04336 -2.67262 D67 0.52192 -0.00098 0.00000 -0.04715 -0.04699 0.47494 D68 0.06938 0.00014 0.00000 -0.02777 -0.02779 0.04158 D69 -2.07648 -0.00105 0.00000 -0.04115 -0.04119 -2.11766 D70 2.17804 0.00004 0.00000 -0.03629 -0.03631 2.14173 D71 -2.01617 0.00033 0.00000 -0.02234 -0.02232 -2.03849 D72 2.12116 -0.00086 0.00000 -0.03571 -0.03572 2.08545 D73 0.09249 0.00023 0.00000 -0.03085 -0.03084 0.06166 D74 2.24533 0.00007 0.00000 -0.03465 -0.03465 2.21068 D75 0.09947 -0.00112 0.00000 -0.04802 -0.04804 0.05143 D76 -1.92920 -0.00003 0.00000 -0.04316 -0.04316 -1.97236 D77 -1.94588 0.00124 0.00000 0.00364 0.00360 -1.94228 D78 1.21049 0.00147 0.00000 -0.00566 -0.00576 1.20473 D79 0.04388 -0.00149 0.00000 -0.03449 -0.03436 0.00953 D80 -3.08293 -0.00126 0.00000 -0.04379 -0.04371 -3.12665 D81 2.71286 -0.00078 0.00000 -0.02753 -0.02735 2.68550 D82 -0.41396 -0.00055 0.00000 -0.03682 -0.03671 -0.45067 D83 -0.03975 0.00105 0.00000 0.02487 0.02494 -0.01481 D84 3.09017 0.00087 0.00000 0.03222 0.03233 3.12250 D85 0.02141 -0.00032 0.00000 -0.00702 -0.00701 0.01440 D86 -3.12774 -0.00057 0.00000 -0.00420 -0.00416 -3.13190 Item Value Threshold Converged? Maximum Force 0.017826 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.091436 0.001800 NO RMS Displacement 0.019970 0.001200 NO Predicted change in Energy=-1.338186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865034 0.706231 -0.632084 2 6 0 1.247891 0.853690 0.608169 3 6 0 1.055992 0.509072 -1.753769 4 6 0 -0.327482 0.482125 -1.567599 5 6 0 0.578452 -1.213280 0.644123 6 6 0 -0.944343 1.350955 -0.526992 7 6 0 -0.236037 -1.405061 -0.494411 8 6 0 -0.074780 1.534110 0.706846 9 6 0 -1.642802 -1.475032 -0.014926 10 8 0 -1.660789 -1.314229 1.385099 11 6 0 -0.329695 -1.164675 1.822832 12 8 0 -0.172210 -1.024463 3.025122 13 8 0 -2.727337 -1.638696 -0.550237 14 1 0 2.955209 0.581889 -0.705201 15 1 0 1.847104 0.837493 1.533176 16 1 0 1.500276 0.223016 -2.717774 17 1 0 -0.996624 0.148501 -2.376935 18 1 0 1.610770 -1.550530 0.761024 19 1 0 -1.123627 2.356490 -1.002001 20 1 0 -1.952840 0.951456 -0.232864 21 1 0 0.063603 -1.903520 -1.418827 22 1 0 -0.627350 1.175696 1.617979 23 1 0 0.114914 2.631709 0.869186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393139 0.000000 3 C 1.396997 2.394648 0.000000 4 C 2.394272 2.711794 1.396204 0.000000 5 C 2.639796 2.172972 2.990724 2.930329 0.000000 6 C 2.884322 2.518284 2.493008 1.489378 3.204016 7 C 2.981780 2.918849 2.630442 2.172916 1.412952 8 C 2.498198 1.490694 2.895509 2.518656 2.824676 9 C 4.176567 3.763947 3.774087 2.823353 2.331701 10 O 4.536819 3.709975 4.534073 3.704460 2.360814 11 C 3.787313 2.835134 4.184930 3.769215 1.488774 12 O 4.529992 3.374287 5.167012 4.836011 2.503658 13 O 5.157059 4.832838 4.513864 3.360388 3.540581 14 H 1.099676 2.171117 2.170674 3.395548 3.269905 15 H 2.169309 1.102251 3.396723 3.803934 2.570129 16 H 2.171784 3.394604 1.099328 2.175026 3.770285 17 H 3.397742 3.800787 2.175219 1.101853 3.669074 18 H 2.664277 2.436251 3.297563 3.648423 1.092283 19 H 3.433990 3.236534 2.954462 2.113526 4.283697 20 H 3.846515 3.310827 3.400283 2.154897 3.444217 21 H 3.267250 3.621251 2.630138 2.422062 2.235456 22 H 3.390452 2.154051 3.827103 3.273968 2.847729 23 H 3.004030 2.124411 3.503014 3.279382 3.879364 6 7 8 9 10 6 C 0.000000 7 C 2.845765 0.000000 8 C 1.520540 3.179268 0.000000 9 C 2.955716 1.487881 3.469090 0.000000 10 O 3.357468 2.360240 3.329938 1.409345 0.000000 11 C 3.496836 2.331561 2.931527 2.279896 1.409181 12 O 4.342386 3.540628 3.454011 3.406985 2.233721 13 O 3.481036 2.502854 4.322385 1.220475 2.233457 14 H 3.978659 3.765163 3.475835 5.084202 5.410366 15 H 3.507151 3.671462 2.204934 4.463612 4.117906 16 H 3.471014 3.257108 3.990963 4.479697 5.402686 17 H 2.207016 2.556549 3.504199 2.938111 4.090672 18 H 4.075071 2.237850 3.515539 3.345672 3.338923 19 H 1.126445 3.898042 2.167152 3.990542 4.411459 20 H 1.123911 2.927284 2.179369 2.455905 2.799362 21 H 3.521780 1.092149 4.044124 2.250857 3.344069 22 H 2.175339 3.357920 1.124259 3.274734 2.705911 23 H 2.170638 4.275287 1.125639 4.553739 4.357719 11 12 13 14 15 11 C 0.000000 12 O 1.220640 0.000000 13 O 3.406588 4.437246 0.000000 14 H 4.498003 5.126054 6.102978 0.000000 15 H 2.971705 3.125766 5.603359 2.510689 0.000000 16 H 5.088377 6.110177 5.102636 2.509197 4.309112 17 H 4.450536 5.589072 3.086465 4.312714 4.883694 18 H 2.245378 2.929489 4.532808 2.916255 2.520859 19 H 4.583516 5.343572 4.328682 4.458049 4.190431 20 H 3.367269 4.205874 2.722032 4.944556 4.191833 21 H 3.347974 4.536192 2.934948 3.879164 4.405492 22 H 2.368100 2.651019 4.126973 4.310975 2.498899 23 H 3.939499 4.254186 5.322547 3.840277 2.580809 16 17 18 19 20 16 H 0.000000 17 H 2.521156 0.000000 18 H 3.906367 4.419501 0.000000 19 H 3.792157 2.604187 5.084289 0.000000 20 H 4.316181 2.481155 4.466214 1.803687 0.000000 21 H 2.876360 2.500568 2.696308 4.441953 3.690995 22 H 4.922717 4.141356 3.629857 2.916310 2.287537 23 H 4.537324 4.235462 4.443018 2.260767 2.883292 21 22 23 21 H 0.000000 22 H 4.379632 0.000000 23 H 5.079955 1.797672 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304574 -0.706085 -0.662213 2 6 0 1.366243 -1.362183 0.131452 3 6 0 2.308178 0.690907 -0.663480 4 6 0 1.376242 1.349576 0.140906 5 6 0 -0.298128 -0.708469 -1.103186 6 6 0 0.981226 0.750870 1.446186 7 6 0 -0.285469 0.704426 -1.101697 8 6 0 0.944850 -0.769174 1.432581 9 6 0 -1.414085 1.147704 -0.239420 10 8 0 -2.076408 0.013478 0.271571 11 6 0 -1.434978 -1.132096 -0.240306 12 8 0 -1.900471 -2.206930 0.103220 13 8 0 -1.866414 2.230181 0.097037 14 1 0 2.911515 -1.263410 -1.390429 15 1 0 1.215033 -2.449337 0.030517 16 1 0 2.912928 1.245783 -1.394856 17 1 0 1.212723 2.434350 0.037918 18 1 0 0.044247 -1.354203 -1.914906 19 1 0 1.737823 1.092923 2.207395 20 1 0 -0.012635 1.158005 1.777335 21 1 0 0.084304 1.341799 -1.907806 22 1 0 -0.085315 -1.127250 1.705531 23 1 0 1.633808 -1.165340 2.229733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194041 0.8813798 0.6759000 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 470.5773089444 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000261 0.000033 -0.005062 Ang= -0.58 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) = -0.502857414712E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 0.000294912 -0.000416921 -0.000825910 2 6 -0.000805365 0.000831939 0.001064205 3 6 -0.002233024 0.000035983 0.000467178 4 6 0.002647565 -0.000608465 -0.000040053 5 6 -0.002269785 -0.000677667 -0.002052738 6 6 -0.000244812 0.000309613 -0.001159967 7 6 0.001628980 0.000610787 0.002925616 8 6 0.000492934 -0.000726907 0.000704275 9 6 0.000499182 -0.000074334 -0.000228865 10 8 -0.000360688 -0.000067639 0.000221707 11 6 0.000475708 0.000351288 -0.000313731 12 8 -0.000014679 -0.000470343 -0.000024711 13 8 -0.000198748 0.000130388 -0.000149340 14 1 0.000001322 0.000142557 -0.000051568 15 1 -0.000146370 -0.000467393 0.000188873 16 1 -0.000053950 0.000095643 -0.000011166 17 1 0.000046908 0.000250834 -0.000276248 18 1 0.000297773 0.000649979 -0.000508563 19 1 -0.000596893 0.000026279 0.000044205 20 1 0.000166968 -0.000231967 0.000002690 21 1 -0.000224440 -0.000336375 -0.000029308 22 1 0.000101812 0.000611853 0.000449097 23 1 0.000494690 0.000030867 -0.000395680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002925616 RMS 0.000800711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002486377 RMS 0.000341513 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 8 9 11 12 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08575 0.00056 0.00374 0.00760 0.00828 Eigenvalues --- 0.00894 0.01090 0.01507 0.01753 0.02155 Eigenvalues --- 0.02216 0.02547 0.02729 0.03115 0.03284 Eigenvalues --- 0.03618 0.03636 0.03685 0.03749 0.03925 Eigenvalues --- 0.04126 0.04314 0.04435 0.04446 0.05764 Eigenvalues --- 0.05912 0.06305 0.06385 0.06965 0.07779 Eigenvalues --- 0.08096 0.09430 0.09492 0.10192 0.11814 Eigenvalues --- 0.12950 0.13939 0.16366 0.17002 0.21222 Eigenvalues --- 0.27218 0.27806 0.29357 0.30218 0.31799 Eigenvalues --- 0.32060 0.32919 0.32986 0.33081 0.33792 Eigenvalues --- 0.34569 0.34833 0.35243 0.36755 0.37538 Eigenvalues --- 0.38253 0.40363 0.43359 0.49926 0.55024 Eigenvalues --- 0.70482 1.22784 1.24418 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D32 1 0.61442 0.55672 -0.14278 0.13137 -0.11917 D66 D5 D35 D58 R7 1 -0.11568 0.11429 0.10965 -0.10852 -0.10624 RFO step: Lambda0=4.950769529D-06 Lambda=-6.63821956D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04897761 RMS(Int)= 0.00176429 Iteration 2 RMS(Cart)= 0.00204244 RMS(Int)= 0.00031778 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00031777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63265 0.00055 0.00000 0.01359 0.01355 2.64620 R2 2.63994 -0.00034 0.00000 -0.00280 -0.00273 2.63721 R3 2.07809 -0.00001 0.00000 -0.00118 -0.00118 2.07690 R4 4.10632 -0.00001 0.00000 -0.03534 -0.03529 4.07103 R5 2.81700 -0.00072 0.00000 -0.00472 -0.00481 2.81219 R6 2.08295 0.00009 0.00000 0.00080 0.00080 2.08375 R7 2.63844 -0.00226 0.00000 -0.01432 -0.01422 2.62422 R8 2.07743 -0.00004 0.00000 0.00067 0.00067 2.07810 R9 2.81452 0.00009 0.00000 0.00362 0.00370 2.81822 R10 4.10622 0.00015 0.00000 0.00218 0.00209 4.10831 R11 2.08220 0.00010 0.00000 0.00240 0.00240 2.08460 R12 2.67009 -0.00249 0.00000 -0.02167 -0.02151 2.64858 R13 2.81338 -0.00024 0.00000 0.00067 0.00080 2.81417 R14 2.06412 0.00003 0.00000 0.00397 0.00397 2.06809 R15 2.87340 0.00096 0.00000 0.01312 0.01310 2.88651 R16 2.12867 0.00010 0.00000 -0.00106 -0.00106 2.12762 R17 2.12388 -0.00007 0.00000 -0.00023 -0.00023 2.12366 R18 2.81169 -0.00019 0.00000 0.00016 0.00015 2.81184 R19 2.06386 0.00012 0.00000 0.00198 0.00198 2.06585 R20 2.12454 0.00012 0.00000 -0.00184 -0.00184 2.12270 R21 2.12715 0.00006 0.00000 0.00251 0.00251 2.12966 R22 2.66328 -0.00010 0.00000 0.00253 0.00232 2.66560 R23 2.30636 0.00022 0.00000 0.00034 0.00034 2.30671 R24 2.66297 -0.00001 0.00000 0.00076 0.00064 2.66360 R25 2.30668 -0.00008 0.00000 -0.00035 -0.00035 2.30633 A1 2.06372 -0.00016 0.00000 -0.00119 -0.00172 2.06200 A2 2.10635 0.00013 0.00000 0.00026 0.00048 2.10684 A3 2.09993 0.00001 0.00000 0.00282 0.00305 2.10297 A4 1.62134 -0.00045 0.00000 0.00336 0.00373 1.62507 A5 2.09474 -0.00003 0.00000 -0.01858 -0.01926 2.07548 A6 2.09986 0.00008 0.00000 0.00042 0.00051 2.10038 A7 1.73122 0.00027 0.00000 0.02350 0.02338 1.75459 A8 1.71087 0.00008 0.00000 -0.00999 -0.01014 1.70073 A9 2.01918 0.00000 0.00000 0.01133 0.01176 2.03094 A10 2.05953 0.00036 0.00000 0.00351 0.00315 2.06268 A11 2.10222 -0.00015 0.00000 -0.00205 -0.00186 2.10036 A12 2.10873 -0.00022 0.00000 -0.00094 -0.00077 2.10796 A13 2.08553 0.00024 0.00000 0.00994 0.00952 2.09505 A14 1.61173 -0.00001 0.00000 -0.00009 0.00026 1.61198 A15 2.10558 -0.00021 0.00000 -0.00230 -0.00235 2.10323 A16 1.75076 0.00004 0.00000 -0.01407 -0.01455 1.73621 A17 2.02451 -0.00010 0.00000 -0.01122 -0.01074 2.01377 A18 1.69649 0.00016 0.00000 0.02365 0.02374 1.72023 A19 1.86854 0.00036 0.00000 0.01893 0.01843 1.88697 A20 1.74160 -0.00012 0.00000 0.02095 0.02097 1.76257 A21 1.57510 -0.00023 0.00000 -0.03161 -0.03143 1.54367 A22 1.86582 0.00023 0.00000 0.00151 0.00124 1.86707 A23 2.20078 -0.00028 0.00000 -0.00316 -0.00287 2.19791 A24 2.09654 0.00005 0.00000 -0.00034 -0.00035 2.09619 A25 1.98270 -0.00020 0.00000 -0.00028 -0.00209 1.98062 A26 1.86714 0.00003 0.00000 0.01155 0.01202 1.87916 A27 1.92531 0.00009 0.00000 -0.00470 -0.00411 1.92120 A28 1.90252 0.00027 0.00000 0.00427 0.00477 1.90729 A29 1.92156 -0.00005 0.00000 -0.00139 -0.00089 1.92067 A30 1.85964 -0.00012 0.00000 -0.00959 -0.00984 1.84980 A31 1.88005 0.00009 0.00000 -0.01060 -0.01100 1.86905 A32 1.73171 -0.00001 0.00000 -0.00876 -0.00881 1.72290 A33 1.56069 -0.00016 0.00000 0.02396 0.02426 1.58494 A34 1.86683 0.00031 0.00000 0.00392 0.00396 1.87079 A35 2.19670 -0.00002 0.00000 0.00530 0.00540 2.20210 A36 2.10680 -0.00026 0.00000 -0.01368 -0.01381 2.09299 A37 1.98092 -0.00033 0.00000 -0.00147 -0.00354 1.97738 A38 1.92222 0.00007 0.00000 0.00871 0.00927 1.93149 A39 1.88084 -0.00010 0.00000 -0.01936 -0.01884 1.86200 A40 1.91574 0.00027 0.00000 0.01188 0.01253 1.92827 A41 1.90800 0.00020 0.00000 -0.00551 -0.00521 1.90279 A42 1.85127 -0.00009 0.00000 0.00549 0.00526 1.85653 A43 1.90375 0.00005 0.00000 -0.00056 -0.00049 1.90325 A44 2.35340 -0.00007 0.00000 0.00017 0.00012 2.35352 A45 2.02602 0.00001 0.00000 0.00043 0.00038 2.02640 A46 1.88455 -0.00069 0.00000 -0.00607 -0.00612 1.87843 A47 1.90371 0.00010 0.00000 0.00115 0.00131 1.90502 A48 2.35305 0.00000 0.00000 -0.00019 -0.00045 2.35260 A49 2.02642 -0.00010 0.00000 -0.00082 -0.00107 2.02535 D1 1.19454 -0.00013 0.00000 0.00221 0.00209 1.19664 D2 -0.59187 -0.00016 0.00000 -0.02397 -0.02374 -0.61561 D3 2.95804 -0.00029 0.00000 -0.00738 -0.00743 2.95061 D4 -1.77382 -0.00007 0.00000 -0.01032 -0.01043 -1.78425 D5 2.72296 -0.00010 0.00000 -0.03649 -0.03627 2.68669 D6 -0.01032 -0.00023 0.00000 -0.01990 -0.01996 -0.03028 D7 0.00895 -0.00007 0.00000 -0.02188 -0.02188 -0.01293 D8 -2.96347 0.00002 0.00000 -0.02523 -0.02527 -2.98874 D9 2.97797 -0.00012 0.00000 -0.00967 -0.00965 2.96832 D10 0.00555 -0.00003 0.00000 -0.01302 -0.01303 -0.00748 D11 -1.03043 0.00019 0.00000 0.03766 0.03773 -0.99270 D12 -2.97118 -0.00012 0.00000 0.02197 0.02173 -2.94945 D13 1.20601 -0.00011 0.00000 0.02649 0.02658 1.23259 D14 1.08212 0.00010 0.00000 0.02303 0.02262 1.10474 D15 -0.85863 -0.00021 0.00000 0.00733 0.00662 -0.85200 D16 -2.96462 -0.00020 0.00000 0.01186 0.01147 -2.95315 D17 3.13803 0.00019 0.00000 0.03801 0.03795 -3.10721 D18 1.19728 -0.00013 0.00000 0.02232 0.02195 1.21923 D19 -0.90871 -0.00012 0.00000 0.02684 0.02680 -0.88191 D20 0.53943 -0.00005 0.00000 0.09275 0.09254 0.63197 D21 2.69514 0.00012 0.00000 0.11391 0.11361 2.80876 D22 -1.57602 -0.00001 0.00000 0.11424 0.11416 -1.46186 D23 -1.18457 0.00033 0.00000 0.07914 0.07925 -1.10532 D24 0.97114 0.00049 0.00000 0.10030 0.10033 1.07147 D25 2.98316 0.00036 0.00000 0.10064 0.10087 3.08404 D26 -2.99236 0.00010 0.00000 0.07484 0.07469 -2.91767 D27 -0.83665 0.00026 0.00000 0.09600 0.09577 -0.74088 D28 1.17537 0.00013 0.00000 0.09633 0.09631 1.27168 D29 0.59927 0.00025 0.00000 0.00002 -0.00028 0.59900 D30 -1.20255 0.00017 0.00000 0.01469 0.01488 -1.18767 D31 -2.94426 0.00002 0.00000 -0.01263 -0.01273 -2.95700 D32 -2.71216 0.00016 0.00000 0.00328 0.00302 -2.70914 D33 1.76920 0.00009 0.00000 0.01794 0.01817 1.78738 D34 0.02749 -0.00006 0.00000 -0.00938 -0.00944 0.01805 D35 -0.60093 -0.00023 0.00000 0.07227 0.07229 -0.52864 D36 1.49924 0.00001 0.00000 0.08535 0.08530 1.58454 D37 -2.76799 -0.00008 0.00000 0.07799 0.07817 -2.68982 D38 1.12112 -0.00016 0.00000 0.06642 0.06629 1.18742 D39 -3.06189 0.00008 0.00000 0.07949 0.07930 -2.98258 D40 -1.04594 -0.00001 0.00000 0.07213 0.07218 -0.97376 D41 2.92449 0.00002 0.00000 0.08263 0.08255 3.00704 D42 -1.25852 0.00025 0.00000 0.09571 0.09556 -1.16296 D43 0.75743 0.00016 0.00000 0.08835 0.08843 0.84586 D44 1.04363 0.00005 0.00000 0.03204 0.03200 1.07563 D45 2.98497 0.00041 0.00000 0.02960 0.02962 3.01459 D46 -1.18550 0.00011 0.00000 0.01933 0.01921 -1.16630 D47 -1.06032 -0.00020 0.00000 0.02402 0.02438 -1.03594 D48 0.88102 0.00016 0.00000 0.02158 0.02199 0.90302 D49 2.99373 -0.00014 0.00000 0.01131 0.01159 3.00532 D50 -3.12271 -0.00015 0.00000 0.03264 0.03280 -3.08992 D51 -1.18137 0.00021 0.00000 0.03020 0.03041 -1.15096 D52 0.93134 -0.00009 0.00000 0.01994 0.02001 0.95134 D53 -0.00667 0.00023 0.00000 -0.03762 -0.03786 -0.04453 D54 -1.85428 0.00007 0.00000 -0.02507 -0.02513 -1.87941 D55 1.78375 0.00009 0.00000 -0.01183 -0.01192 1.77183 D56 1.84696 0.00033 0.00000 -0.00583 -0.00599 1.84097 D57 -0.00065 0.00018 0.00000 0.00673 0.00674 0.00609 D58 -2.64580 0.00019 0.00000 0.01996 0.01995 -2.62586 D59 -1.80883 0.00037 0.00000 -0.00960 -0.00973 -1.81856 D60 2.62675 0.00022 0.00000 0.00295 0.00300 2.62975 D61 -0.01841 0.00023 0.00000 0.01619 0.01621 -0.00220 D62 1.93445 0.00024 0.00000 0.02123 0.02099 1.95543 D63 -1.20118 0.00006 0.00000 -0.00897 -0.00916 -1.21034 D64 -0.00843 -0.00017 0.00000 -0.00808 -0.00804 -0.01646 D65 3.13913 -0.00036 0.00000 -0.03828 -0.03818 3.10095 D66 -2.67262 -0.00009 0.00000 -0.00354 -0.00363 -2.67625 D67 0.47494 -0.00027 0.00000 -0.03373 -0.03377 0.44117 D68 0.04158 -0.00007 0.00000 -0.11328 -0.11329 -0.07170 D69 -2.11766 -0.00012 0.00000 -0.13267 -0.13257 -2.25023 D70 2.14173 -0.00028 0.00000 -0.14284 -0.14302 1.99871 D71 -2.03849 -0.00016 0.00000 -0.13066 -0.13052 -2.16901 D72 2.08545 -0.00021 0.00000 -0.15005 -0.14980 1.93564 D73 0.06166 -0.00037 0.00000 -0.16022 -0.16026 -0.09860 D74 2.21068 -0.00014 0.00000 -0.12078 -0.12091 2.08977 D75 0.05143 -0.00019 0.00000 -0.14016 -0.14019 -0.08876 D76 -1.97236 -0.00035 0.00000 -0.15034 -0.15065 -2.12301 D77 -1.94228 -0.00031 0.00000 0.01050 0.01085 -1.93143 D78 1.20473 -0.00024 0.00000 0.00110 0.00137 1.20610 D79 0.00953 -0.00012 0.00000 -0.00331 -0.00339 0.00614 D80 -3.12665 -0.00005 0.00000 -0.01271 -0.01287 -3.13952 D81 2.68550 -0.00007 0.00000 -0.00958 -0.00946 2.67604 D82 -0.45067 0.00000 0.00000 -0.01898 -0.01895 -0.46962 D83 -0.01481 0.00002 0.00000 -0.00169 -0.00159 -0.01640 D84 3.12250 -0.00003 0.00000 0.00573 0.00590 3.12840 D85 0.01440 0.00009 0.00000 0.00593 0.00581 0.02021 D86 -3.13190 0.00023 0.00000 0.02978 0.02961 -3.10229 Item Value Threshold Converged? Maximum Force 0.002486 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.274780 0.001800 NO RMS Displacement 0.048991 0.001200 NO Predicted change in Energy=-4.439984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865984 0.693609 -0.634122 2 6 0 1.255290 0.841059 0.617348 3 6 0 1.046376 0.518956 -1.750051 4 6 0 -0.328189 0.485411 -1.555431 5 6 0 0.560029 -1.197717 0.649041 6 6 0 -0.952612 1.326580 -0.494008 7 6 0 -0.222176 -1.409233 -0.494552 8 6 0 -0.038547 1.571037 0.705118 9 6 0 -1.638873 -1.497257 -0.048175 10 8 0 -1.691774 -1.330181 1.351469 11 6 0 -0.370060 -1.162387 1.811534 12 8 0 -0.233544 -1.046488 3.018779 13 8 0 -2.708981 -1.670830 -0.609194 14 1 0 2.954362 0.564550 -0.715890 15 1 0 1.858304 0.800720 1.539647 16 1 0 1.483265 0.257051 -2.724645 17 1 0 -1.002177 0.178386 -2.372963 18 1 0 1.597528 -1.518030 0.785709 19 1 0 -1.228230 2.314313 -0.958808 20 1 0 -1.918784 0.864220 -0.153952 21 1 0 0.094645 -1.920421 -1.407457 22 1 0 -0.570596 1.321103 1.662313 23 1 0 0.212089 2.668496 0.758227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400309 0.000000 3 C 1.395550 2.398327 0.000000 4 C 2.388839 2.711984 1.388680 0.000000 5 C 2.632327 2.154299 2.989841 2.912310 0.000000 6 C 2.892190 2.519062 2.495166 1.491338 3.157012 7 C 2.966790 2.912567 2.627436 2.174024 1.401567 8 C 2.488108 1.488149 2.883017 2.524392 2.833274 9 C 4.174597 3.779792 3.764580 2.814371 2.326157 10 O 4.549279 3.733417 4.531688 3.688604 2.362534 11 C 3.798138 2.842823 4.185463 3.748792 1.489196 12 O 4.558469 3.397990 5.179822 4.824839 2.503655 13 O 5.149903 4.850716 4.494377 3.348568 3.534603 14 H 1.099049 2.177343 2.170710 3.389135 3.271307 15 H 2.176420 1.102673 3.400108 3.802588 2.544101 16 H 2.169641 3.400287 1.099681 2.168081 3.788202 17 H 3.393430 3.804899 2.168081 1.103124 3.669694 18 H 2.641844 2.389722 3.298964 3.633606 1.094386 19 H 3.508028 3.289775 3.003865 2.123892 4.256455 20 H 3.818918 3.266525 3.385102 2.153516 3.322785 21 H 3.250976 3.615620 2.640781 2.447185 2.228916 22 H 3.406506 2.157836 3.860346 3.333319 2.941001 23 H 2.928170 2.108944 3.407054 3.226573 3.883374 6 7 8 9 10 6 C 0.000000 7 C 2.831645 0.000000 8 C 1.527473 3.217909 0.000000 9 C 2.940031 1.487962 3.541599 0.000000 10 O 3.318211 2.360881 3.401175 1.410572 0.000000 11 C 3.442361 2.323969 2.967434 2.276080 1.409518 12 O 4.299789 3.532026 3.498927 3.403579 2.233124 13 O 3.476000 2.503153 4.400947 1.220656 2.234939 14 H 3.986774 3.746359 3.462627 5.078849 5.426837 15 H 3.509064 3.653801 2.210853 4.475727 4.144781 16 H 3.471762 3.264713 3.975644 4.470888 5.405079 17 H 2.202562 2.580187 3.513209 2.935609 4.077096 18 H 4.028982 2.227606 3.496508 3.342168 3.342884 19 H 1.125887 3.884904 2.176339 3.940298 4.339884 20 H 1.123790 2.857109 2.184693 2.380360 2.670809 21 H 3.531877 1.093200 4.083013 2.243168 3.339364 22 H 2.189905 3.496884 1.123284 3.465565 2.895336 23 H 2.173789 4.287881 1.126968 4.629239 4.468339 11 12 13 14 15 11 C 0.000000 12 O 1.220455 0.000000 13 O 3.404260 4.436190 0.000000 14 H 4.519067 5.167779 6.089480 0.000000 15 H 2.982167 3.158455 5.620158 2.518842 0.000000 16 H 5.101621 6.134620 5.076099 2.508741 4.315138 17 H 4.439286 5.582293 3.073054 4.306880 4.886529 18 H 2.247265 2.926051 4.529362 2.903952 2.452148 19 H 4.527549 5.301470 4.265703 4.540348 4.249698 20 H 3.220065 4.069037 2.694093 4.914583 4.139892 21 H 3.339531 4.523609 2.925721 3.851146 4.381841 22 H 2.496038 2.749380 4.322511 4.318976 2.487047 23 H 4.015473 4.371475 5.406686 3.757615 2.609450 16 17 18 19 20 16 H 0.000000 17 H 2.511432 0.000000 18 H 3.935296 4.428713 0.000000 19 H 3.834411 2.571599 5.071006 0.000000 20 H 4.307093 2.496907 4.350003 1.796505 0.000000 21 H 2.899074 2.557384 2.688969 4.459177 3.657786 22 H 4.959430 4.216102 3.678297 2.879101 2.307633 23 H 4.422822 4.180842 4.409897 2.268958 2.937364 21 22 23 21 H 0.000000 22 H 4.513703 0.000000 23 H 5.075642 1.801510 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.316197 -0.639666 -0.695769 2 6 0 1.396803 -1.349044 0.086766 3 6 0 2.288886 0.754575 -0.641893 4 6 0 1.341511 1.361023 0.172437 5 6 0 -0.285714 -0.697774 -1.090512 6 6 0 0.936027 0.715696 1.454321 7 6 0 -0.298891 0.703727 -1.093825 8 6 0 1.020197 -0.809101 1.421388 9 6 0 -1.434160 1.134824 -0.233971 10 8 0 -2.082004 -0.007819 0.280208 11 6 0 -1.420231 -1.141213 -0.233810 12 8 0 -1.886707 -2.223620 0.082905 13 8 0 -1.896292 2.212504 0.105205 14 1 0 2.933948 -1.156873 -1.443292 15 1 0 1.261577 -2.433701 -0.058572 16 1 0 2.891565 1.349520 -1.343405 17 1 0 1.167645 2.448842 0.114978 18 1 0 0.072257 -1.338553 -1.902263 19 1 0 1.613351 1.108002 2.263609 20 1 0 -0.102773 1.038140 1.736860 21 1 0 0.047305 1.350300 -1.904490 22 1 0 0.055891 -1.263712 1.775236 23 1 0 1.815503 -1.148765 2.144003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215582 0.8791989 0.6743427 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 470.4692030812 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.008494 -0.001506 -0.008317 Ang= -1.37 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) = -0.499550134756E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.000428019 0.001095761 0.004242835 2 6 0.002350784 -0.001487779 -0.004728978 3 6 0.006484840 0.000264482 -0.000580881 4 6 -0.007542165 0.000719390 0.001182283 5 6 0.007104649 0.001140640 0.007861461 6 6 0.001768566 -0.000079102 0.002806989 7 6 -0.006201676 -0.001248063 -0.008915256 8 6 -0.002030049 0.000762339 -0.002732809 9 6 -0.001861967 -0.000046255 0.000148723 10 8 0.000945365 0.000052457 -0.001193714 11 6 -0.000175806 -0.000196531 0.001772563 12 8 0.000162014 0.000881712 -0.000038348 13 8 0.000226461 -0.000253819 0.000201628 14 1 0.000078405 -0.000229907 0.000117519 15 1 -0.000443525 0.000440614 -0.000359847 16 1 0.000178184 -0.000209931 -0.000093068 17 1 0.000218721 -0.000836265 0.000475910 18 1 -0.000687517 -0.000808718 0.000228261 19 1 0.000810580 -0.000052439 0.000092284 20 1 -0.000110355 0.000245700 0.000381209 21 1 0.000255077 0.000958778 -0.000265637 22 1 -0.000243695 -0.001162337 -0.000774861 23 1 -0.000858869 0.000049273 0.000171733 ------------------------------------------------------------------- Cartesian Forces: Max 0.008915256 RMS 0.002480502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008441706 RMS 0.001092447 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 9 11 12 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08702 0.00118 0.00200 0.00777 0.00861 Eigenvalues --- 0.00997 0.01076 0.01498 0.01746 0.02148 Eigenvalues --- 0.02219 0.02558 0.02704 0.03130 0.03309 Eigenvalues --- 0.03617 0.03668 0.03676 0.03751 0.03945 Eigenvalues --- 0.04170 0.04322 0.04433 0.04574 0.05718 Eigenvalues --- 0.05923 0.06324 0.06390 0.06970 0.07764 Eigenvalues --- 0.08092 0.09439 0.09530 0.10198 0.11882 Eigenvalues --- 0.12954 0.13949 0.16373 0.16999 0.21189 Eigenvalues --- 0.27356 0.28643 0.29472 0.30696 0.31786 Eigenvalues --- 0.32090 0.32919 0.32998 0.33087 0.33883 Eigenvalues --- 0.34603 0.34833 0.35266 0.36857 0.37669 Eigenvalues --- 0.38253 0.40366 0.43356 0.49920 0.55072 Eigenvalues --- 0.70575 1.22783 1.24421 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D32 1 0.60498 0.55892 -0.14748 0.12843 -0.12139 D5 D58 D66 R7 D35 1 0.11729 -0.11698 -0.11160 -0.10719 0.10700 RFO step: Lambda0=6.615660615D-05 Lambda=-9.52771850D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02868681 RMS(Int)= 0.00034247 Iteration 2 RMS(Cart)= 0.00042659 RMS(Int)= 0.00009129 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64620 -0.00322 0.00000 -0.01722 -0.01720 2.62900 R2 2.63721 0.00092 0.00000 0.00262 0.00266 2.63987 R3 2.07690 0.00010 0.00000 0.00079 0.00079 2.07769 R4 4.07103 -0.00017 0.00000 0.01670 0.01678 4.08781 R5 2.81219 0.00145 0.00000 0.00479 0.00476 2.81695 R6 2.08375 -0.00056 0.00000 -0.00045 -0.00045 2.08330 R7 2.62422 0.00664 0.00000 0.01577 0.01579 2.64001 R8 2.07810 0.00020 0.00000 -0.00026 -0.00026 2.07784 R9 2.81822 -0.00058 0.00000 -0.00410 -0.00410 2.81412 R10 4.10831 -0.00132 0.00000 0.01067 0.01060 4.11891 R11 2.08460 -0.00025 0.00000 -0.00222 -0.00222 2.08238 R12 2.64858 0.00844 0.00000 0.02357 0.02364 2.67221 R13 2.81417 0.00029 0.00000 -0.00155 -0.00150 2.81268 R14 2.06809 -0.00039 0.00000 -0.00356 -0.00356 2.06453 R15 2.88651 -0.00354 0.00000 -0.00996 -0.01001 2.87650 R16 2.12762 -0.00028 0.00000 0.00012 0.00012 2.12774 R17 2.12366 0.00011 0.00000 0.00072 0.00072 2.12438 R18 2.81184 0.00052 0.00000 -0.00013 -0.00015 2.81169 R19 2.06585 -0.00015 0.00000 -0.00187 -0.00187 2.06398 R20 2.12270 -0.00029 0.00000 0.00036 0.00036 2.12306 R21 2.12966 -0.00013 0.00000 -0.00075 -0.00075 2.12891 R22 2.66560 0.00050 0.00000 -0.00135 -0.00142 2.66418 R23 2.30671 -0.00026 0.00000 -0.00022 -0.00022 2.30649 R24 2.66360 0.00098 0.00000 -0.00023 -0.00025 2.66335 R25 2.30633 0.00006 0.00000 0.00000 0.00000 2.30633 A1 2.06200 0.00025 0.00000 -0.00359 -0.00370 2.05831 A2 2.10684 -0.00026 0.00000 0.00325 0.00328 2.11012 A3 2.10297 0.00005 0.00000 -0.00080 -0.00078 2.10220 A4 1.62507 0.00142 0.00000 0.00050 0.00038 1.62544 A5 2.07548 0.00024 0.00000 0.01131 0.01127 2.08675 A6 2.10038 -0.00043 0.00000 0.00458 0.00461 2.10499 A7 1.75459 -0.00076 0.00000 -0.00345 -0.00342 1.75117 A8 1.70073 -0.00050 0.00000 -0.00475 -0.00473 1.69600 A9 2.03094 0.00010 0.00000 -0.01248 -0.01250 2.01843 A10 2.06268 -0.00085 0.00000 0.00153 0.00142 2.06410 A11 2.10036 0.00036 0.00000 -0.00036 -0.00034 2.10002 A12 2.10796 0.00052 0.00000 -0.00250 -0.00246 2.10550 A13 2.09505 -0.00107 0.00000 -0.00471 -0.00471 2.09034 A14 1.61198 0.00015 0.00000 0.00665 0.00665 1.61863 A15 2.10323 0.00072 0.00000 -0.00043 -0.00040 2.10282 A16 1.73621 0.00033 0.00000 -0.00436 -0.00455 1.73166 A17 2.01377 0.00049 0.00000 0.00766 0.00764 2.02141 A18 1.72023 -0.00087 0.00000 -0.00928 -0.00910 1.71113 A19 1.88697 -0.00114 0.00000 -0.01410 -0.01445 1.87252 A20 1.76257 0.00059 0.00000 -0.01927 -0.01920 1.74336 A21 1.54367 0.00037 0.00000 0.02272 0.02282 1.56649 A22 1.86707 -0.00068 0.00000 -0.00103 -0.00118 1.86588 A23 2.19791 0.00073 0.00000 -0.00157 -0.00150 2.19641 A24 2.09619 0.00008 0.00000 0.00682 0.00689 2.10308 A25 1.98062 0.00033 0.00000 -0.00095 -0.00115 1.97946 A26 1.87916 0.00021 0.00000 -0.00099 -0.00096 1.87821 A27 1.92120 -0.00013 0.00000 0.00269 0.00278 1.92398 A28 1.90729 -0.00069 0.00000 -0.00054 -0.00043 1.90686 A29 1.92067 0.00004 0.00000 -0.00177 -0.00176 1.91891 A30 1.84980 0.00023 0.00000 0.00174 0.00171 1.85151 A31 1.86905 -0.00064 0.00000 0.00644 0.00614 1.87519 A32 1.72290 0.00024 0.00000 0.01589 0.01588 1.73878 A33 1.58494 0.00038 0.00000 -0.02024 -0.02006 1.56488 A34 1.87079 -0.00054 0.00000 -0.00382 -0.00375 1.86704 A35 2.20210 0.00008 0.00000 -0.00298 -0.00303 2.19907 A36 2.09299 0.00050 0.00000 0.00778 0.00779 2.10079 A37 1.97738 0.00135 0.00000 0.00489 0.00464 1.98202 A38 1.93149 -0.00027 0.00000 -0.00506 -0.00500 1.92649 A39 1.86200 -0.00003 0.00000 0.00501 0.00509 1.86709 A40 1.92827 -0.00082 0.00000 -0.00468 -0.00459 1.92368 A41 1.90279 -0.00069 0.00000 -0.00130 -0.00127 1.90153 A42 1.85653 0.00043 0.00000 0.00136 0.00133 1.85786 A43 1.90325 -0.00076 0.00000 -0.00048 -0.00049 1.90276 A44 2.35352 0.00044 0.00000 0.00069 0.00069 2.35421 A45 2.02640 0.00031 0.00000 -0.00019 -0.00019 2.02621 A46 1.87843 0.00268 0.00000 0.00716 0.00714 1.88557 A47 1.90502 -0.00069 0.00000 -0.00183 -0.00174 1.90328 A48 2.35260 0.00009 0.00000 0.00071 0.00065 2.35325 A49 2.02535 0.00061 0.00000 0.00128 0.00123 2.02658 D1 1.19664 0.00050 0.00000 0.01073 0.01061 1.20725 D2 -0.61561 0.00051 0.00000 0.01226 0.01218 -0.60343 D3 2.95061 0.00071 0.00000 0.00622 0.00606 2.95666 D4 -1.78425 0.00020 0.00000 0.01883 0.01882 -1.76543 D5 2.68669 0.00021 0.00000 0.02036 0.02039 2.70708 D6 -0.03028 0.00041 0.00000 0.01433 0.01427 -0.01602 D7 -0.01293 0.00007 0.00000 0.00340 0.00342 -0.00952 D8 -2.98874 -0.00021 0.00000 0.01263 0.01272 -2.97601 D9 2.96832 0.00035 0.00000 -0.00430 -0.00436 2.96396 D10 -0.00748 0.00007 0.00000 0.00493 0.00494 -0.00254 D11 -0.99270 -0.00107 0.00000 -0.04348 -0.04336 -1.03606 D12 -2.94945 -0.00018 0.00000 -0.02919 -0.02935 -2.97879 D13 1.23259 -0.00039 0.00000 -0.03933 -0.03931 1.19328 D14 1.10474 -0.00060 0.00000 -0.03229 -0.03223 1.07251 D15 -0.85200 0.00029 0.00000 -0.01800 -0.01822 -0.87022 D16 -2.95315 0.00008 0.00000 -0.02813 -0.02818 -2.98133 D17 -3.10721 -0.00082 0.00000 -0.04757 -0.04746 3.12852 D18 1.21923 0.00006 0.00000 -0.03328 -0.03345 1.18579 D19 -0.88191 -0.00014 0.00000 -0.04341 -0.04341 -0.92532 D20 0.63197 0.00041 0.00000 -0.02957 -0.02962 0.60235 D21 2.80876 0.00013 0.00000 -0.03605 -0.03612 2.77264 D22 -1.46186 0.00048 0.00000 -0.03422 -0.03427 -1.49613 D23 -1.10532 -0.00088 0.00000 -0.03130 -0.03118 -1.13650 D24 1.07147 -0.00116 0.00000 -0.03778 -0.03769 1.03378 D25 3.08404 -0.00081 0.00000 -0.03595 -0.03584 3.04820 D26 -2.91767 0.00009 0.00000 -0.01996 -0.02003 -2.93770 D27 -0.74088 -0.00019 0.00000 -0.02644 -0.02653 -0.76741 D28 1.27168 0.00016 0.00000 -0.02461 -0.02468 1.24700 D29 0.59900 -0.00051 0.00000 0.00095 0.00094 0.59994 D30 -1.18767 -0.00080 0.00000 0.00284 0.00308 -1.18459 D31 -2.95700 0.00000 0.00000 0.00973 0.00976 -2.94724 D32 -2.70914 -0.00025 0.00000 -0.00811 -0.00818 -2.71732 D33 1.78738 -0.00054 0.00000 -0.00623 -0.00604 1.78134 D34 0.01805 0.00027 0.00000 0.00066 0.00064 0.01869 D35 -0.52864 0.00062 0.00000 -0.02057 -0.02059 -0.54923 D36 1.58454 0.00011 0.00000 -0.02255 -0.02253 1.56202 D37 -2.68982 0.00043 0.00000 -0.01963 -0.01957 -2.70939 D38 1.18742 0.00073 0.00000 -0.01655 -0.01668 1.17073 D39 -2.98258 0.00022 0.00000 -0.01853 -0.01862 -3.00120 D40 -0.97376 0.00054 0.00000 -0.01560 -0.01567 -0.98943 D41 3.00704 0.00006 0.00000 -0.02725 -0.02734 2.97970 D42 -1.16296 -0.00046 0.00000 -0.02923 -0.02928 -1.19224 D43 0.84586 -0.00014 0.00000 -0.02630 -0.02632 0.81954 D44 1.07563 -0.00061 0.00000 -0.04077 -0.04088 1.03475 D45 3.01459 -0.00128 0.00000 -0.03691 -0.03687 2.97772 D46 -1.16630 -0.00068 0.00000 -0.03107 -0.03115 -1.19745 D47 -1.03594 0.00041 0.00000 -0.03676 -0.03683 -1.07277 D48 0.90302 -0.00027 0.00000 -0.03290 -0.03281 0.87020 D49 3.00532 0.00034 0.00000 -0.02706 -0.02710 2.97822 D50 -3.08992 0.00004 0.00000 -0.04117 -0.04126 -3.13118 D51 -1.15096 -0.00063 0.00000 -0.03731 -0.03725 -1.18821 D52 0.95134 -0.00003 0.00000 -0.03147 -0.03153 0.91981 D53 -0.04453 -0.00053 0.00000 0.04068 0.04048 -0.00405 D54 -1.87941 -0.00033 0.00000 0.02180 0.02169 -1.85772 D55 1.77183 -0.00053 0.00000 0.01749 0.01732 1.78915 D56 1.84097 -0.00065 0.00000 0.01231 0.01224 1.85321 D57 0.00609 -0.00044 0.00000 -0.00657 -0.00655 -0.00046 D58 -2.62586 -0.00064 0.00000 -0.01087 -0.01092 -2.63678 D59 -1.81856 -0.00046 0.00000 0.02269 0.02265 -1.79591 D60 2.62975 -0.00025 0.00000 0.00381 0.00385 2.63360 D61 -0.00220 -0.00045 0.00000 -0.00050 -0.00052 -0.00272 D62 1.95543 -0.00071 0.00000 -0.01952 -0.01965 1.93579 D63 -1.21034 -0.00037 0.00000 -0.01016 -0.01026 -1.22060 D64 -0.01646 0.00053 0.00000 0.00431 0.00433 -0.01214 D65 3.10095 0.00087 0.00000 0.01366 0.01371 3.11466 D66 -2.67625 0.00010 0.00000 -0.00256 -0.00261 -2.67886 D67 0.44117 0.00044 0.00000 0.00680 0.00678 0.44794 D68 -0.07170 0.00025 0.00000 0.03760 0.03757 -0.03413 D69 -2.25023 0.00024 0.00000 0.04428 0.04430 -2.20593 D70 1.99871 0.00060 0.00000 0.04607 0.04605 2.04476 D71 -2.16901 0.00026 0.00000 0.03986 0.03985 -2.12916 D72 1.93564 0.00024 0.00000 0.04655 0.04657 1.98222 D73 -0.09860 0.00060 0.00000 0.04834 0.04832 -0.05028 D74 2.08977 0.00036 0.00000 0.03907 0.03903 2.12879 D75 -0.08876 0.00034 0.00000 0.04576 0.04575 -0.04301 D76 -2.12301 0.00070 0.00000 0.04755 0.04750 -2.07551 D77 -1.93143 0.00099 0.00000 -0.00526 -0.00503 -1.93646 D78 1.20610 0.00072 0.00000 -0.00058 -0.00038 1.20572 D79 0.00614 0.00024 0.00000 0.00684 0.00678 0.01291 D80 -3.13952 -0.00004 0.00000 0.01152 0.01142 -3.12809 D81 2.67604 0.00030 0.00000 0.00737 0.00735 2.68339 D82 -0.46962 0.00002 0.00000 0.01205 0.01200 -0.45762 D83 -0.01640 0.00006 0.00000 -0.00418 -0.00414 -0.02054 D84 3.12840 0.00028 0.00000 -0.00788 -0.00781 3.12059 D85 0.02021 -0.00033 0.00000 0.00010 0.00004 0.02025 D86 -3.10229 -0.00060 0.00000 -0.00729 -0.00737 -3.10966 Item Value Threshold Converged? Maximum Force 0.008442 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.113357 0.001800 NO RMS Displacement 0.028686 0.001200 NO Predicted change in Energy=-4.733802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871186 0.700478 -0.621001 2 6 0 1.244986 0.843159 0.613089 3 6 0 1.064361 0.524279 -1.747711 4 6 0 -0.320962 0.489782 -1.570529 5 6 0 0.573063 -1.212797 0.643041 6 6 0 -0.953061 1.333569 -0.518819 7 6 0 -0.241530 -1.405305 -0.496689 8 6 0 -0.063045 1.553234 0.696353 9 6 0 -1.648284 -1.478977 -0.017720 10 8 0 -1.666107 -1.315122 1.382436 11 6 0 -0.334990 -1.167767 1.821497 12 8 0 -0.176526 -1.049669 3.025847 13 8 0 -2.732895 -1.643198 -0.552853 14 1 0 2.960449 0.567628 -0.689454 15 1 0 1.830372 0.810293 1.546690 16 1 0 1.512508 0.253198 -2.714500 17 1 0 -0.982034 0.173119 -2.393327 18 1 0 1.608154 -1.544531 0.753030 19 1 0 -1.199601 2.329159 -0.983339 20 1 0 -1.934268 0.887193 -0.199846 21 1 0 0.054522 -1.908521 -1.419756 22 1 0 -0.607774 1.261117 1.634506 23 1 0 0.164806 2.652627 0.788994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391209 0.000000 3 C 1.396957 2.389077 0.000000 4 C 2.398231 2.710214 1.397035 0.000000 5 C 2.635061 2.163176 2.995747 2.932226 0.000000 6 C 2.896138 2.520541 2.497022 1.489168 3.187938 7 C 2.985523 2.914949 2.644561 2.179633 1.414074 8 C 2.490755 1.490666 2.881535 2.517183 2.838733 9 C 4.183377 3.763143 3.790033 2.837078 2.332775 10 O 4.537493 3.704664 4.542761 3.713098 2.360309 11 C 3.784620 2.828497 4.190519 3.775382 1.488404 12 O 4.533832 3.380073 5.177255 4.849479 2.503250 13 O 5.166722 4.833728 4.532637 3.376787 3.541859 14 H 1.099468 2.171486 2.171851 3.398531 3.262678 15 H 2.170855 1.102437 3.394357 3.801056 2.547607 16 H 2.170586 3.390054 1.099545 2.173995 3.782165 17 H 3.400016 3.800935 2.174366 1.101947 3.682203 18 H 2.645225 2.419202 3.290805 3.641271 1.092501 19 H 3.494799 3.276093 2.994559 2.121345 4.281694 20 H 3.833237 3.281837 3.394020 2.153941 3.377444 21 H 3.277979 3.622348 2.654401 2.432196 2.237867 22 H 3.398068 2.156548 3.844264 3.308999 2.915070 23 H 2.951390 2.114688 3.431317 3.237471 3.889663 6 7 8 9 10 6 C 0.000000 7 C 2.829876 0.000000 8 C 1.522177 3.195022 0.000000 9 C 2.940212 1.487883 3.495310 0.000000 10 O 3.337479 2.359801 3.356782 1.409824 0.000000 11 C 3.480772 2.332198 2.956984 2.281297 1.409384 12 O 4.341368 3.541040 3.494929 3.407884 2.233857 13 O 3.468444 2.503327 4.348079 1.220539 2.234057 14 H 3.991409 3.765939 3.468919 5.087263 5.407633 15 H 3.505373 3.657466 2.204555 4.448504 4.095087 16 H 3.473794 3.278104 3.975724 4.501517 5.417389 17 H 2.204827 2.576238 3.506477 2.969313 4.115726 18 H 4.057201 2.236631 3.520266 3.347050 3.342090 19 H 1.125949 3.885994 2.171448 3.954192 4.369817 20 H 1.124171 2.865140 2.179050 2.390339 2.725018 21 H 3.512557 1.092211 4.059001 2.247168 3.341402 22 H 2.182036 3.433065 1.123474 3.364614 2.796537 23 H 2.167929 4.276085 1.126571 4.583475 4.409927 11 12 13 14 15 11 C 0.000000 12 O 1.220457 0.000000 13 O 3.407862 4.437836 0.000000 14 H 4.491814 5.124424 6.109057 0.000000 15 H 2.945680 3.110466 5.590269 2.517201 0.000000 16 H 5.099770 6.123877 5.127620 2.509225 4.309191 17 H 4.470054 5.613510 3.122798 4.313003 4.882556 18 H 2.249307 2.931837 4.534289 2.893213 2.494889 19 H 4.565430 5.341978 4.279711 4.527182 4.229508 20 H 3.296420 4.152853 2.676808 4.929512 4.150760 21 H 3.347560 4.533695 2.931146 3.887038 4.398340 22 H 2.451297 2.731581 4.211380 4.314387 2.481030 23 H 3.988894 4.339011 5.352694 3.787961 2.596614 16 17 18 19 20 16 H 0.000000 17 H 2.516407 0.000000 18 H 3.907012 4.422552 0.000000 19 H 3.829108 2.585325 5.089592 0.000000 20 H 4.313432 2.495598 4.401138 1.798016 0.000000 21 H 2.911204 2.521015 2.695786 4.440857 3.641358 22 H 4.942201 4.188944 3.682255 2.888614 2.294396 23 H 4.455112 4.194087 4.438545 2.259957 2.915591 21 22 23 21 H 0.000000 22 H 4.451265 0.000000 23 H 5.069005 1.802241 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303960 -0.707520 -0.667400 2 6 0 1.366332 -1.354712 0.131010 3 6 0 2.315579 0.689377 -0.661656 4 6 0 1.380274 1.355464 0.134105 5 6 0 -0.296172 -0.712579 -1.094992 6 6 0 0.961517 0.763967 1.435025 7 6 0 -0.292166 0.701476 -1.101226 8 6 0 0.978737 -0.758102 1.440938 9 6 0 -1.423735 1.142838 -0.241840 10 8 0 -2.076076 0.006413 0.278344 11 6 0 -1.430598 -1.138421 -0.230652 12 8 0 -1.902643 -2.213689 0.101744 13 8 0 -1.882583 2.224086 0.089941 14 1 0 2.904704 -1.266679 -1.399026 15 1 0 1.198818 -2.439903 0.032687 16 1 0 2.928242 1.242411 -1.388152 17 1 0 1.232013 2.442540 0.031285 18 1 0 0.057221 -1.356918 -1.903385 19 1 0 1.666081 1.146347 2.225681 20 1 0 -0.059642 1.137040 1.721050 21 1 0 0.066278 1.338837 -1.912531 22 1 0 -0.018023 -1.156398 1.772636 23 1 0 1.732350 -1.112488 2.199648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201315 0.8784383 0.6737795 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 470.3586582261 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.010376 0.000850 0.006267 Ang= 1.39 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) = -0.503020042375E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 0.000557856 -0.000504168 -0.003770268 2 6 -0.001810032 0.000590535 0.004619844 3 6 -0.002672582 -0.001163320 -0.000125171 4 6 0.003394834 -0.000038025 0.000363769 5 6 -0.002565550 0.000216331 -0.003622702 6 6 -0.000135427 -0.000286755 0.000693601 7 6 0.001764134 0.000764802 0.002559216 8 6 0.000522364 0.000588740 -0.000434268 9 6 0.000867181 0.000303672 0.000236311 10 8 -0.000347935 -0.000020820 0.000247782 11 6 0.000057628 -0.000586629 -0.000692566 12 8 -0.000021905 0.000532137 -0.000034619 13 8 -0.000014040 -0.000100836 0.000054999 14 1 0.000035176 0.000091692 -0.000119787 15 1 0.000221246 0.000049032 0.000011126 16 1 -0.000090740 0.000150637 -0.000044168 17 1 0.000144340 -0.000418930 0.000046326 18 1 -0.000036215 -0.000119187 0.000075626 19 1 0.000378623 0.000037983 -0.000143643 20 1 -0.000179970 0.000160713 -0.000098469 21 1 0.000217861 0.000258951 -0.000065807 22 1 -0.000054753 -0.000498858 -0.000175735 23 1 -0.000232093 -0.000007698 0.000418605 ------------------------------------------------------------------- Cartesian Forces: Max 0.004619844 RMS 0.001171573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003345156 RMS 0.000525960 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 9 11 12 17 19 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 --- -0.08724 -0.00452 0.00350 0.00746 0.00901 Eigenvalues --- 0.00941 0.01076 0.01488 0.01749 0.02137 Eigenvalues --- 0.02201 0.02641 0.02814 0.03123 0.03361 Eigenvalues --- 0.03618 0.03672 0.03695 0.03771 0.03953 Eigenvalues --- 0.04198 0.04314 0.04452 0.04583 0.05821 Eigenvalues --- 0.05948 0.06357 0.06417 0.06964 0.07714 Eigenvalues --- 0.08138 0.09424 0.09506 0.10173 0.11761 Eigenvalues --- 0.12972 0.13947 0.16377 0.17002 0.21170 Eigenvalues --- 0.27354 0.28767 0.29570 0.31488 0.31786 Eigenvalues --- 0.32100 0.32920 0.33001 0.33089 0.33966 Eigenvalues --- 0.34666 0.34833 0.35300 0.37020 0.37755 Eigenvalues --- 0.38286 0.40379 0.43350 0.49929 0.55101 Eigenvalues --- 0.70667 1.22783 1.24422 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D32 1 0.59506 0.56370 -0.15290 0.12925 -0.12032 D5 D58 D66 R7 D29 1 0.11892 -0.11867 -0.11611 -0.11298 -0.10649 RFO step: Lambda0=1.675558687D-07 Lambda=-4.66163428D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08988473 RMS(Int)= 0.00320206 Iteration 2 RMS(Cart)= 0.00409885 RMS(Int)= 0.00101091 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00101090 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62900 0.00334 0.00000 0.04478 0.04495 2.67396 R2 2.63987 -0.00060 0.00000 -0.00402 -0.00373 2.63614 R3 2.07769 0.00003 0.00000 -0.00089 -0.00089 2.07680 R4 4.08781 -0.00041 0.00000 0.03757 0.03742 4.12523 R5 2.81695 -0.00064 0.00000 -0.00433 -0.00406 2.81289 R6 2.08330 0.00013 0.00000 -0.00248 -0.00248 2.08083 R7 2.64001 -0.00289 0.00000 -0.03377 -0.03366 2.60635 R8 2.07784 -0.00004 0.00000 0.00066 0.00066 2.07850 R9 2.81412 0.00054 0.00000 0.00636 0.00655 2.82067 R10 4.11891 -0.00079 0.00000 -0.06197 -0.06236 4.05655 R11 2.08238 0.00000 0.00000 0.00224 0.00224 2.08461 R12 2.67221 -0.00335 0.00000 -0.03895 -0.03999 2.63222 R13 2.81268 -0.00026 0.00000 -0.00347 -0.00349 2.80919 R14 2.06453 0.00001 0.00000 0.00075 0.00075 2.06528 R15 2.87650 -0.00020 0.00000 -0.01066 -0.01008 2.86642 R16 2.12774 0.00001 0.00000 0.00170 0.00170 2.12943 R17 2.12438 0.00007 0.00000 -0.00020 -0.00020 2.12417 R18 2.81169 -0.00022 0.00000 0.00458 0.00450 2.81619 R19 2.06398 0.00000 0.00000 0.00267 0.00267 2.06665 R20 2.12306 0.00001 0.00000 0.00346 0.00346 2.12652 R21 2.12891 -0.00002 0.00000 -0.00067 -0.00067 2.12824 R22 2.66418 -0.00042 0.00000 0.00110 0.00121 2.66539 R23 2.30649 0.00000 0.00000 0.00040 0.00040 2.30688 R24 2.66335 -0.00052 0.00000 0.00356 0.00371 2.66706 R25 2.30633 0.00001 0.00000 0.00020 0.00020 2.30653 A1 2.05831 -0.00030 0.00000 0.00492 0.00435 2.06265 A2 2.11012 0.00027 0.00000 -0.00575 -0.00556 2.10456 A3 2.10220 0.00000 0.00000 -0.00283 -0.00280 2.09940 A4 1.62544 -0.00074 0.00000 -0.05091 -0.05109 1.57436 A5 2.08675 -0.00021 0.00000 -0.00188 -0.00265 2.08410 A6 2.10499 0.00025 0.00000 0.00186 0.00201 2.10700 A7 1.75117 0.00010 0.00000 -0.00083 -0.00291 1.74827 A8 1.69600 0.00040 0.00000 0.02231 0.02370 1.71970 A9 2.01843 0.00006 0.00000 0.01231 0.01253 2.03096 A10 2.06410 0.00011 0.00000 -0.00646 -0.00705 2.05705 A11 2.10002 0.00003 0.00000 0.00346 0.00352 2.10354 A12 2.10550 -0.00013 0.00000 0.00712 0.00725 2.11275 A13 2.09034 0.00068 0.00000 0.00578 0.00541 2.09575 A14 1.61863 0.00027 0.00000 0.03343 0.03243 1.65106 A15 2.10282 -0.00066 0.00000 -0.01231 -0.01211 2.09071 A16 1.73166 -0.00039 0.00000 0.00202 0.00081 1.73247 A17 2.02141 0.00002 0.00000 0.00137 0.00165 2.02306 A18 1.71113 -0.00001 0.00000 -0.02338 -0.02180 1.68933 A19 1.87252 0.00054 0.00000 0.01629 0.01173 1.88425 A20 1.74336 -0.00074 0.00000 -0.08421 -0.08206 1.66130 A21 1.56649 0.00006 0.00000 0.03014 0.03156 1.59805 A22 1.86588 0.00039 0.00000 0.01344 0.01346 1.87934 A23 2.19641 -0.00025 0.00000 0.00420 0.00417 2.20058 A24 2.10308 -0.00011 0.00000 -0.00354 -0.00374 2.09933 A25 1.97946 0.00034 0.00000 0.00074 -0.00096 1.97850 A26 1.87821 -0.00024 0.00000 -0.01188 -0.01149 1.86672 A27 1.92398 -0.00006 0.00000 -0.00357 -0.00294 1.92104 A28 1.90686 0.00002 0.00000 0.00096 0.00200 1.90886 A29 1.91891 -0.00018 0.00000 0.01033 0.01027 1.92918 A30 1.85151 0.00010 0.00000 0.00312 0.00281 1.85432 A31 1.87519 0.00019 0.00000 -0.00461 -0.00927 1.86592 A32 1.73878 -0.00004 0.00000 0.04559 0.04768 1.78645 A33 1.56488 -0.00024 0.00000 -0.01684 -0.01506 1.54983 A34 1.86704 0.00000 0.00000 -0.00468 -0.00447 1.86258 A35 2.19907 0.00002 0.00000 -0.00149 -0.00108 2.19799 A36 2.10079 0.00003 0.00000 -0.00352 -0.00401 2.09678 A37 1.98202 -0.00058 0.00000 0.00364 0.00216 1.98418 A38 1.92649 0.00005 0.00000 -0.00668 -0.00631 1.92018 A39 1.86709 0.00033 0.00000 0.00609 0.00645 1.87354 A40 1.92368 0.00007 0.00000 -0.00880 -0.00890 1.91478 A41 1.90153 0.00025 0.00000 0.01427 0.01514 1.91667 A42 1.85786 -0.00008 0.00000 -0.00843 -0.00858 1.84927 A43 1.90276 0.00044 0.00000 0.00562 0.00524 1.90800 A44 2.35421 -0.00016 0.00000 -0.00407 -0.00390 2.35031 A45 2.02621 -0.00028 0.00000 -0.00155 -0.00137 2.02484 A46 1.88557 -0.00107 0.00000 -0.01204 -0.01214 1.87343 A47 1.90328 0.00024 0.00000 -0.00289 -0.00326 1.90002 A48 2.35325 -0.00013 0.00000 -0.00041 -0.00030 2.35296 A49 2.02658 -0.00011 0.00000 0.00352 0.00362 2.03020 D1 1.20725 -0.00049 0.00000 -0.03054 -0.03243 1.17481 D2 -0.60343 -0.00014 0.00000 0.00121 0.00132 -0.60211 D3 2.95666 -0.00043 0.00000 -0.03518 -0.03545 2.92121 D4 -1.76543 -0.00026 0.00000 -0.00586 -0.00730 -1.77273 D5 2.70708 0.00010 0.00000 0.02589 0.02646 2.73354 D6 -0.01602 -0.00020 0.00000 -0.01050 -0.01032 -0.02634 D7 -0.00952 0.00016 0.00000 0.04312 0.04292 0.03340 D8 -2.97601 0.00007 0.00000 0.01611 0.01656 -2.95946 D9 2.96396 -0.00004 0.00000 0.01827 0.01758 2.98154 D10 -0.00254 -0.00014 0.00000 -0.00875 -0.00878 -0.01132 D11 -1.03606 0.00041 0.00000 -0.11942 -0.11975 -1.15581 D12 -2.97879 0.00011 0.00000 -0.10526 -0.10533 -3.08413 D13 1.19328 0.00029 0.00000 -0.09932 -0.09905 1.09423 D14 1.07251 0.00003 0.00000 -0.13398 -0.13446 0.93805 D15 -0.87022 -0.00026 0.00000 -0.11982 -0.12005 -0.99027 D16 -2.98133 -0.00009 0.00000 -0.11388 -0.11376 -3.09509 D17 3.12852 0.00023 0.00000 -0.11524 -0.11544 3.01308 D18 1.18579 -0.00007 0.00000 -0.10109 -0.10102 1.08476 D19 -0.92532 0.00011 0.00000 -0.09514 -0.09474 -1.02006 D20 0.60235 -0.00035 0.00000 -0.08382 -0.08347 0.51888 D21 2.77264 -0.00065 0.00000 -0.09797 -0.09849 2.67414 D22 -1.49613 -0.00053 0.00000 -0.10800 -0.10833 -1.60446 D23 -1.13650 0.00052 0.00000 -0.02252 -0.02087 -1.15737 D24 1.03378 0.00022 0.00000 -0.03667 -0.03589 0.99789 D25 3.04820 0.00034 0.00000 -0.04671 -0.04573 3.00247 D26 -2.93770 -0.00002 0.00000 -0.05140 -0.05051 -2.98821 D27 -0.76741 -0.00032 0.00000 -0.06555 -0.06553 -0.83294 D28 1.24700 -0.00020 0.00000 -0.07559 -0.07537 1.17163 D29 0.59994 -0.00014 0.00000 -0.00517 -0.00518 0.59476 D30 -1.18459 0.00004 0.00000 -0.02843 -0.02682 -1.21141 D31 -2.94724 -0.00001 0.00000 -0.01938 -0.01875 -2.96599 D32 -2.71732 -0.00003 0.00000 0.02155 0.02093 -2.69639 D33 1.78134 0.00015 0.00000 -0.00171 -0.00071 1.78063 D34 0.01869 0.00010 0.00000 0.00734 0.00736 0.02605 D35 -0.54923 -0.00032 0.00000 -0.07869 -0.07889 -0.62812 D36 1.56202 -0.00024 0.00000 -0.08528 -0.08489 1.47713 D37 -2.70939 -0.00029 0.00000 -0.09006 -0.08942 -2.79881 D38 1.17073 -0.00007 0.00000 -0.03662 -0.03858 1.13215 D39 -3.00120 0.00001 0.00000 -0.04321 -0.04459 -3.04579 D40 -0.98943 -0.00004 0.00000 -0.04800 -0.04911 -1.03854 D41 2.97970 -0.00028 0.00000 -0.06196 -0.06266 2.91703 D42 -1.19224 -0.00020 0.00000 -0.06855 -0.06867 -1.26091 D43 0.81954 -0.00025 0.00000 -0.07333 -0.07319 0.74634 D44 1.03475 0.00061 0.00000 -0.11335 -0.11295 0.92180 D45 2.97772 0.00066 0.00000 -0.10147 -0.10139 2.87633 D46 -1.19745 0.00064 0.00000 -0.10403 -0.10402 -1.30147 D47 -1.07277 -0.00008 0.00000 -0.12684 -0.12607 -1.19884 D48 0.87020 -0.00004 0.00000 -0.11496 -0.11451 0.75569 D49 2.97822 -0.00006 0.00000 -0.11752 -0.11714 2.86108 D50 -3.13118 0.00000 0.00000 -0.12272 -0.12247 3.02954 D51 -1.18821 0.00004 0.00000 -0.11084 -0.11091 -1.29912 D52 0.91981 0.00002 0.00000 -0.11340 -0.11354 0.80627 D53 -0.00405 0.00046 0.00000 0.15404 0.15409 0.15004 D54 -1.85772 0.00043 0.00000 0.10657 0.10613 -1.75159 D55 1.78915 0.00032 0.00000 0.12719 0.12619 1.91534 D56 1.85321 0.00001 0.00000 0.07160 0.07208 1.92529 D57 -0.00046 -0.00002 0.00000 0.02413 0.02412 0.02366 D58 -2.63678 -0.00013 0.00000 0.04475 0.04418 -2.59259 D59 -1.79591 0.00007 0.00000 0.09890 0.10002 -1.69589 D60 2.63360 0.00004 0.00000 0.05143 0.05206 2.68566 D61 -0.00272 -0.00008 0.00000 0.07205 0.07212 0.06941 D62 1.93579 0.00039 0.00000 -0.04671 -0.05019 1.88559 D63 -1.22060 0.00055 0.00000 -0.02665 -0.02959 -1.25018 D64 -0.01214 -0.00003 0.00000 -0.03526 -0.03478 -0.04692 D65 3.11466 0.00013 0.00000 -0.01519 -0.01418 3.10049 D66 -2.67886 -0.00002 0.00000 -0.06313 -0.06315 -2.74201 D67 0.44794 0.00014 0.00000 -0.04307 -0.04254 0.40540 D68 -0.03413 -0.00014 0.00000 0.10218 0.10196 0.06783 D69 -2.20593 0.00016 0.00000 0.11517 0.11555 -2.09038 D70 2.04476 0.00007 0.00000 0.12203 0.12225 2.16700 D71 -2.12916 -0.00008 0.00000 0.11612 0.11576 -2.01340 D72 1.98222 0.00023 0.00000 0.12911 0.12936 2.11157 D73 -0.05028 0.00014 0.00000 0.13597 0.13605 0.08577 D74 2.12879 -0.00011 0.00000 0.10595 0.10530 2.23409 D75 -0.04301 0.00020 0.00000 0.11895 0.11890 0.07589 D76 -2.07551 0.00011 0.00000 0.12581 0.12559 -1.94992 D77 -1.93646 -0.00013 0.00000 -0.01708 -0.01360 -1.95006 D78 1.20572 -0.00013 0.00000 -0.00786 -0.00510 1.20062 D79 0.01291 0.00007 0.00000 -0.00547 -0.00596 0.00695 D80 -3.12809 0.00007 0.00000 0.00375 0.00254 -3.12555 D81 2.68339 0.00017 0.00000 -0.02396 -0.02359 2.65979 D82 -0.45762 0.00017 0.00000 -0.01474 -0.01509 -0.47271 D83 -0.02054 -0.00007 0.00000 -0.01655 -0.01556 -0.03610 D84 3.12059 -0.00007 0.00000 -0.02383 -0.02229 3.09830 D85 0.02025 0.00005 0.00000 0.03159 0.03028 0.05053 D86 -3.10966 -0.00007 0.00000 0.01577 0.01400 -3.09566 Item Value Threshold Converged? Maximum Force 0.003345 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.398247 0.001800 NO RMS Displacement 0.090005 0.001200 NO Predicted change in Energy=-2.015783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865341 0.721183 -0.582655 2 6 0 1.192723 0.860419 0.654446 3 6 0 1.099883 0.497295 -1.727177 4 6 0 -0.272022 0.465283 -1.588968 5 6 0 0.586573 -1.235000 0.569608 6 6 0 -0.943370 1.342096 -0.584752 7 6 0 -0.292239 -1.384896 -0.500636 8 6 0 -0.141802 1.518755 0.690825 9 6 0 -1.667503 -1.402347 0.073150 10 8 0 -1.590742 -1.253737 1.473662 11 6 0 -0.222892 -1.191269 1.815684 12 8 0 0.034217 -1.111736 3.006209 13 8 0 -2.789932 -1.520734 -0.392003 14 1 0 2.957824 0.606238 -0.615281 15 1 0 1.749566 0.831082 1.603944 16 1 0 1.581388 0.214411 -2.674751 17 1 0 -0.899945 0.128206 -2.430983 18 1 0 1.627002 -1.568218 0.599697 19 1 0 -1.093912 2.346150 -1.073627 20 1 0 -1.970308 0.947733 -0.353669 21 1 0 -0.080803 -1.910766 -1.435927 22 1 0 -0.735352 1.138081 1.567807 23 1 0 0.029635 2.614718 0.885333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414998 0.000000 3 C 1.394985 2.410935 0.000000 4 C 2.376230 2.708231 1.379221 0.000000 5 C 2.605688 2.182979 2.922252 2.878819 0.000000 6 C 2.876524 2.516052 2.488716 1.492635 3.211650 7 C 3.016198 2.929295 2.642925 2.146634 1.392911 8 C 2.507288 1.488518 2.903773 2.514800 2.851033 9 C 4.173780 3.693089 3.808968 2.863222 2.314160 10 O 4.480319 3.590049 4.533315 3.751500 2.357619 11 C 3.710824 2.749884 4.141600 3.786586 1.486557 12 O 4.426347 3.280597 5.111709 4.867897 2.501463 13 O 5.170503 4.756731 4.581025 3.422990 3.522375 14 H 1.098998 2.189154 2.167977 3.376364 3.227530 15 H 2.192417 1.101127 3.410259 3.796750 2.586716 16 H 2.171247 3.413494 1.099894 2.162635 3.690029 17 H 3.378571 3.799377 2.151949 1.103131 3.615468 18 H 2.587686 2.467767 3.155716 3.540010 1.092901 19 H 3.411561 3.228364 2.942470 2.116304 4.283560 20 H 3.849150 3.320946 3.393448 2.154738 3.486316 21 H 3.382707 3.697430 2.697704 2.388639 2.219058 22 H 3.400278 2.151464 3.825652 3.260761 2.894029 23 H 3.018324 2.117463 3.529039 3.291388 3.902588 6 7 8 9 10 6 C 0.000000 7 C 2.804912 0.000000 8 C 1.516845 3.142197 0.000000 9 C 2.913617 1.490264 3.352928 0.000000 10 O 3.375575 2.366679 3.224744 1.410466 0.000000 11 C 3.563582 2.325433 2.935322 2.273298 1.411345 12 O 4.457798 3.532584 3.508770 3.403402 2.238159 13 O 3.412146 2.503742 4.174159 1.220750 2.233843 14 H 3.970105 3.813223 3.485151 5.089401 5.339723 15 H 3.507625 3.675430 2.209967 4.359805 3.939683 16 H 3.466147 3.285580 3.999725 4.551940 5.424685 17 H 2.209973 2.526860 3.500585 3.033548 4.199193 18 H 4.059515 2.219871 3.558985 3.340438 3.349118 19 H 1.126848 3.858977 2.168960 3.961733 4.437872 20 H 1.124065 2.877268 2.181850 2.407642 2.886118 21 H 3.471258 1.093623 4.035890 2.247981 3.343249 22 H 2.172189 3.292449 1.125305 3.091388 2.541918 23 H 2.174271 4.245166 1.126215 4.435846 4.235174 11 12 13 14 15 11 C 0.000000 12 O 1.220565 0.000000 13 O 3.401783 4.437448 0.000000 14 H 4.388346 4.961260 6.132745 0.000000 15 H 2.832901 2.946746 5.488341 2.536809 0.000000 16 H 5.039382 6.035372 5.227820 2.507891 4.326176 17 H 4.498177 5.654482 3.232413 4.290416 4.877968 18 H 2.245623 2.921753 4.527144 2.824096 2.603877 19 H 4.649745 5.465776 4.277136 4.433276 4.189294 20 H 3.512105 4.421347 2.601266 4.946872 4.205153 21 H 3.333292 4.514892 2.929382 4.030139 4.484283 22 H 2.397901 2.779012 3.889917 4.322994 2.504071 23 H 3.926177 4.287726 5.165609 3.854884 2.579908 16 17 18 19 20 16 H 0.000000 17 H 2.494768 0.000000 18 H 3.728520 4.295153 0.000000 19 H 3.776922 2.607549 5.052293 0.000000 20 H 4.305778 2.476395 4.492166 1.800550 0.000000 21 H 2.968828 2.412165 2.679123 4.390784 3.593400 22 H 4.921357 4.127621 3.720485 2.926631 2.292034 23 H 4.565480 4.247918 4.486661 2.274205 2.883355 21 22 23 21 H 0.000000 22 H 4.329702 0.000000 23 H 5.087283 1.797619 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252038 -0.868639 -0.561835 2 6 0 1.249329 -1.377649 0.297061 3 6 0 2.337152 0.513725 -0.728584 4 6 0 1.462393 1.304320 -0.013037 5 6 0 -0.293702 -0.705050 -1.092925 6 6 0 1.032381 0.894267 1.356234 7 6 0 -0.271026 0.687436 -1.118818 8 6 0 0.864932 -0.605428 1.510157 9 6 0 -1.387139 1.150647 -0.246687 10 8 0 -2.052950 0.030678 0.293479 11 6 0 -1.435910 -1.122110 -0.237779 12 8 0 -1.921107 -2.194018 0.086839 13 8 0 -1.828354 2.242445 0.075083 14 1 0 2.820874 -1.542132 -1.218058 15 1 0 1.006338 -2.451610 0.303686 16 1 0 2.981139 0.943573 -1.509788 17 1 0 1.385659 2.381080 -0.240188 18 1 0 0.079921 -1.369578 -1.876022 19 1 0 1.823645 1.257353 2.071677 20 1 0 0.084262 1.427915 1.638742 21 1 0 0.068286 1.308424 -1.952636 22 1 0 -0.197526 -0.841267 1.796296 23 1 0 1.504000 -0.975693 2.360366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215757 0.8907745 0.6823890 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 471.5207280956 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 0.027179 0.002837 0.015619 Ang= 3.61 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) = -0.484642023063E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 -0.005847397 0.000904919 0.020453573 2 6 0.010114949 -0.003169772 -0.022822085 3 6 0.015845224 0.003393176 -0.000375953 4 6 -0.020497159 0.000594992 -0.001449062 5 6 0.012971310 0.000582752 0.016348397 6 6 -0.000569594 0.000199072 -0.004737305 7 6 -0.009354092 -0.003534696 -0.012010454 8 6 0.001436971 -0.000125220 0.003875194 9 6 -0.004228329 -0.000332871 -0.001189027 10 8 0.002232842 -0.001656771 -0.001232984 11 6 -0.001305700 0.000617983 0.002347087 12 8 -0.000452973 -0.000042288 -0.000082917 13 8 0.000282505 0.000107733 0.000135190 14 1 -0.000101780 0.000713072 0.000876932 15 1 0.000313998 -0.000122374 -0.000672177 16 1 0.000497567 -0.000272340 0.000200482 17 1 -0.001416603 0.000814317 0.000091290 18 1 0.000412728 0.000506396 0.000279777 19 1 -0.000066971 -0.000009023 0.000430193 20 1 0.000282146 0.000377265 0.000578565 21 1 -0.000437698 -0.000177053 -0.000420193 22 1 0.000104290 0.000483486 0.000291065 23 1 -0.000216234 0.000147245 -0.000915588 ------------------------------------------------------------------- Cartesian Forces: Max 0.022822085 RMS 0.006062771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018458651 RMS 0.002758519 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 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 --- -0.08723 -0.00167 0.00399 0.00755 0.00901 Eigenvalues --- 0.00962 0.01077 0.01492 0.01750 0.02147 Eigenvalues --- 0.02198 0.02639 0.02908 0.03109 0.03383 Eigenvalues --- 0.03621 0.03673 0.03693 0.03769 0.03946 Eigenvalues --- 0.04196 0.04310 0.04464 0.04587 0.05845 Eigenvalues --- 0.05962 0.06350 0.06422 0.06948 0.07691 Eigenvalues --- 0.08137 0.09447 0.09481 0.10157 0.11744 Eigenvalues --- 0.12922 0.13927 0.16339 0.17003 0.21216 Eigenvalues --- 0.27275 0.28696 0.29563 0.31752 0.32077 Eigenvalues --- 0.32307 0.32920 0.32999 0.33094 0.34009 Eigenvalues --- 0.34759 0.34837 0.35366 0.37290 0.37805 Eigenvalues --- 0.38475 0.40389 0.43374 0.49845 0.55081 Eigenvalues --- 0.70672 1.22776 1.24420 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D58 1 0.59408 0.56393 -0.15307 0.12804 -0.11996 D5 D32 R7 D66 D35 1 0.11986 -0.11924 -0.11721 -0.11596 0.10791 RFO step: Lambda0=4.849779654D-06 Lambda=-4.60238284D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07053802 RMS(Int)= 0.00248760 Iteration 2 RMS(Cart)= 0.00320572 RMS(Int)= 0.00054177 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00054176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67396 -0.01846 0.00000 -0.08288 -0.08265 2.59131 R2 2.63614 0.00367 0.00000 0.00729 0.00772 2.64386 R3 2.07680 -0.00020 0.00000 0.00279 0.00279 2.07959 R4 4.12523 0.00092 0.00000 0.00834 0.00865 4.13388 R5 2.81289 0.00237 0.00000 0.00097 0.00086 2.81375 R6 2.08083 -0.00042 0.00000 0.00581 0.00581 2.08664 R7 2.60635 0.01669 0.00000 0.06666 0.06685 2.67320 R8 2.07850 0.00012 0.00000 -0.00288 -0.00288 2.07562 R9 2.82067 -0.00265 0.00000 -0.00978 -0.01005 2.81062 R10 4.05655 0.00243 0.00000 0.02428 0.02402 4.08057 R11 2.08461 0.00049 0.00000 -0.00310 -0.00310 2.08152 R12 2.63222 0.01686 0.00000 0.05890 0.05873 2.69095 R13 2.80919 0.00137 0.00000 -0.00264 -0.00265 2.80654 R14 2.06528 0.00025 0.00000 -0.00431 -0.00431 2.06098 R15 2.86642 0.00321 0.00000 0.01800 0.01751 2.88393 R16 2.12943 -0.00019 0.00000 -0.00027 -0.00027 2.12916 R17 2.12417 -0.00027 0.00000 -0.00220 -0.00220 2.12198 R18 2.81619 0.00080 0.00000 0.00049 0.00039 2.81658 R19 2.06665 0.00036 0.00000 0.00023 0.00023 2.06688 R20 2.12652 0.00001 0.00000 -0.00028 -0.00028 2.12624 R21 2.12824 -0.00005 0.00000 -0.00223 -0.00223 2.12600 R22 2.66539 0.00119 0.00000 -0.00436 -0.00424 2.66115 R23 2.30688 -0.00032 0.00000 -0.00077 -0.00077 2.30612 R24 2.66706 0.00145 0.00000 -0.00589 -0.00572 2.66134 R25 2.30653 -0.00018 0.00000 -0.00002 -0.00002 2.30652 A1 2.06265 0.00259 0.00000 -0.00029 -0.00144 2.06122 A2 2.10456 -0.00225 0.00000 0.00160 0.00174 2.10630 A3 2.09940 -0.00009 0.00000 0.00573 0.00596 2.10536 A4 1.57436 0.00245 0.00000 0.01282 0.01277 1.58713 A5 2.08410 0.00148 0.00000 0.04115 0.04052 2.12462 A6 2.10700 -0.00157 0.00000 -0.00530 -0.00491 2.10209 A7 1.74827 0.00031 0.00000 -0.00723 -0.00802 1.74024 A8 1.71970 -0.00154 0.00000 -0.02135 -0.02147 1.69824 A9 2.03096 -0.00037 0.00000 -0.02922 -0.02913 2.00183 A10 2.05705 -0.00134 0.00000 0.00252 0.00154 2.05859 A11 2.10354 0.00014 0.00000 -0.00163 -0.00130 2.10224 A12 2.11275 0.00116 0.00000 -0.00362 -0.00317 2.10958 A13 2.09575 -0.00381 0.00000 -0.04190 -0.04259 2.05316 A14 1.65106 -0.00232 0.00000 -0.00548 -0.00538 1.64568 A15 2.09071 0.00343 0.00000 0.01674 0.01700 2.10771 A16 1.73247 0.00294 0.00000 0.01415 0.01345 1.74592 A17 2.02306 0.00032 0.00000 0.01723 0.01749 2.04055 A18 1.68933 -0.00030 0.00000 0.01156 0.01173 1.70107 A19 1.88425 -0.00182 0.00000 -0.05553 -0.05602 1.82823 A20 1.66130 0.00392 0.00000 0.03652 0.03641 1.69772 A21 1.59805 -0.00140 0.00000 -0.00062 -0.00144 1.59661 A22 1.87934 -0.00268 0.00000 -0.01494 -0.01471 1.86463 A23 2.20058 0.00171 0.00000 -0.00550 -0.00609 2.19449 A24 2.09933 0.00090 0.00000 0.03372 0.03362 2.13295 A25 1.97850 -0.00171 0.00000 -0.00532 -0.00845 1.97005 A26 1.86672 0.00129 0.00000 -0.00380 -0.00309 1.86362 A27 1.92104 0.00045 0.00000 0.01614 0.01721 1.93825 A28 1.90886 -0.00054 0.00000 -0.00919 -0.00840 1.90046 A29 1.92918 0.00087 0.00000 -0.00728 -0.00628 1.92291 A30 1.85432 -0.00028 0.00000 0.01037 0.00986 1.86418 A31 1.86592 -0.00106 0.00000 0.03298 0.03218 1.89809 A32 1.78645 0.00032 0.00000 0.01212 0.01252 1.79897 A33 1.54983 0.00093 0.00000 -0.02123 -0.02109 1.52873 A34 1.86258 0.00002 0.00000 -0.00031 -0.00113 1.86145 A35 2.19799 0.00015 0.00000 0.01125 0.01154 2.20954 A36 2.09678 -0.00031 0.00000 -0.02300 -0.02280 2.07398 A37 1.98418 0.00257 0.00000 -0.00417 -0.00702 1.97716 A38 1.92018 -0.00019 0.00000 -0.00580 -0.00497 1.91521 A39 1.87354 -0.00109 0.00000 0.01983 0.02077 1.89431 A40 1.91478 -0.00076 0.00000 0.00559 0.00640 1.92118 A41 1.91667 -0.00111 0.00000 -0.01218 -0.01127 1.90540 A42 1.84927 0.00044 0.00000 -0.00313 -0.00356 1.84572 A43 1.90800 -0.00190 0.00000 -0.00545 -0.00600 1.90200 A44 2.35031 0.00097 0.00000 0.00537 0.00563 2.35594 A45 2.02484 0.00093 0.00000 0.00006 0.00034 2.02518 A46 1.87343 0.00522 0.00000 0.01716 0.01669 1.89012 A47 1.90002 -0.00061 0.00000 0.00495 0.00449 1.90451 A48 2.35296 0.00080 0.00000 0.00329 0.00350 2.35646 A49 2.03020 -0.00018 0.00000 -0.00828 -0.00808 2.02212 D1 1.17481 0.00230 0.00000 0.04092 0.04092 1.21574 D2 -0.60211 0.00035 0.00000 0.03687 0.03710 -0.56500 D3 2.92121 0.00181 0.00000 0.02315 0.02301 2.94422 D4 -1.77273 0.00082 0.00000 -0.00045 -0.00030 -1.77303 D5 2.73354 -0.00113 0.00000 -0.00449 -0.00411 2.72942 D6 -0.02634 0.00033 0.00000 -0.01822 -0.01821 -0.04455 D7 0.03340 -0.00069 0.00000 -0.01039 -0.01010 0.02331 D8 -2.95946 -0.00052 0.00000 0.01039 0.01073 -2.94873 D9 2.98154 0.00053 0.00000 0.03038 0.03061 3.01215 D10 -0.01132 0.00070 0.00000 0.05115 0.05143 0.04011 D11 -1.15581 -0.00192 0.00000 -0.06779 -0.06810 -1.22390 D12 -3.08413 -0.00014 0.00000 -0.05353 -0.05272 -3.13685 D13 1.09423 -0.00120 0.00000 -0.09055 -0.09009 1.00414 D14 0.93805 0.00014 0.00000 -0.02385 -0.02494 0.91312 D15 -0.99027 0.00192 0.00000 -0.00959 -0.00956 -0.99983 D16 -3.09509 0.00085 0.00000 -0.04661 -0.04693 3.14116 D17 3.01308 -0.00061 0.00000 -0.06266 -0.06322 2.94986 D18 1.08476 0.00117 0.00000 -0.04840 -0.04785 1.03692 D19 -1.02006 0.00010 0.00000 -0.08542 -0.08522 -1.10528 D20 0.51888 0.00162 0.00000 -0.10026 -0.10031 0.41856 D21 2.67414 0.00234 0.00000 -0.10040 -0.10078 2.57336 D22 -1.60446 0.00216 0.00000 -0.09624 -0.09620 -1.70066 D23 -1.15737 -0.00179 0.00000 -0.12093 -0.12047 -1.27784 D24 0.99789 -0.00107 0.00000 -0.12107 -0.12094 0.87696 D25 3.00247 -0.00125 0.00000 -0.11691 -0.11635 2.88612 D26 -2.98821 -0.00006 0.00000 -0.08283 -0.08286 -3.07107 D27 -0.83294 0.00066 0.00000 -0.08297 -0.08333 -0.91627 D28 1.17163 0.00049 0.00000 -0.07881 -0.07874 1.09289 D29 0.59476 0.00054 0.00000 0.03643 0.03638 0.63114 D30 -1.21141 -0.00065 0.00000 0.03243 0.03298 -1.17842 D31 -2.96599 0.00044 0.00000 0.01906 0.01923 -2.94676 D32 -2.69639 0.00028 0.00000 0.01572 0.01563 -2.68075 D33 1.78063 -0.00091 0.00000 0.01172 0.01224 1.79287 D34 0.02605 0.00018 0.00000 -0.00165 -0.00151 0.02454 D35 -0.62812 0.00191 0.00000 -0.09815 -0.09781 -0.72593 D36 1.47713 0.00108 0.00000 -0.11546 -0.11536 1.36176 D37 -2.79881 0.00169 0.00000 -0.09712 -0.09654 -2.89535 D38 1.13215 -0.00007 0.00000 -0.10749 -0.10792 1.02423 D39 -3.04579 -0.00090 0.00000 -0.12480 -0.12547 3.11192 D40 -1.03854 -0.00030 0.00000 -0.10646 -0.10664 -1.14519 D41 2.91703 0.00124 0.00000 -0.08202 -0.08194 2.83510 D42 -1.26091 0.00041 0.00000 -0.09933 -0.09949 -1.36040 D43 0.74634 0.00101 0.00000 -0.08099 -0.08066 0.66568 D44 0.92180 -0.00259 0.00000 -0.07627 -0.07650 0.84530 D45 2.87633 -0.00282 0.00000 -0.05972 -0.06010 2.81623 D46 -1.30147 -0.00288 0.00000 -0.08726 -0.08752 -1.38899 D47 -1.19884 0.00133 0.00000 -0.03447 -0.03379 -1.23263 D48 0.75569 0.00111 0.00000 -0.01792 -0.01739 0.73830 D49 2.86108 0.00104 0.00000 -0.04546 -0.04481 2.81627 D50 3.02954 0.00043 0.00000 -0.05831 -0.05821 2.97133 D51 -1.29912 0.00020 0.00000 -0.04176 -0.04181 -1.34093 D52 0.80627 0.00014 0.00000 -0.06930 -0.06923 0.73704 D53 0.15004 -0.00279 0.00000 0.05091 0.05084 0.20088 D54 -1.75159 -0.00271 0.00000 0.02346 0.02316 -1.72844 D55 1.91534 -0.00234 0.00000 0.05441 0.05443 1.96977 D56 1.92529 -0.00017 0.00000 0.06415 0.06453 1.98983 D57 0.02366 -0.00009 0.00000 0.03670 0.03685 0.06051 D58 -2.59259 0.00029 0.00000 0.06765 0.06812 -2.52447 D59 -1.69589 -0.00028 0.00000 0.10186 0.10180 -1.59410 D60 2.68566 -0.00020 0.00000 0.07442 0.07411 2.75977 D61 0.06941 0.00017 0.00000 0.10537 0.10538 0.17479 D62 1.88559 -0.00042 0.00000 -0.05089 -0.05181 1.83378 D63 -1.25018 -0.00074 0.00000 -0.04106 -0.04175 -1.29193 D64 -0.04692 0.00064 0.00000 -0.00182 -0.00189 -0.04881 D65 3.10049 0.00032 0.00000 0.00801 0.00818 3.10866 D66 -2.74201 0.00040 0.00000 -0.02519 -0.02523 -2.76723 D67 0.40540 0.00008 0.00000 -0.01536 -0.01516 0.39024 D68 0.06783 0.00099 0.00000 0.14445 0.14424 0.21207 D69 -2.09038 -0.00003 0.00000 0.15078 0.15093 -1.93945 D70 2.16700 0.00052 0.00000 0.15834 0.15805 2.32505 D71 -2.01340 0.00083 0.00000 0.15905 0.15916 -1.85425 D72 2.11157 -0.00019 0.00000 0.16538 0.16585 2.27742 D73 0.08577 0.00036 0.00000 0.17294 0.17296 0.25873 D74 2.23409 0.00098 0.00000 0.15614 0.15578 2.38987 D75 0.07589 -0.00004 0.00000 0.16247 0.16247 0.23836 D76 -1.94992 0.00051 0.00000 0.17003 0.16958 -1.78033 D77 -1.95006 0.00059 0.00000 -0.10177 -0.10096 -2.05102 D78 1.20062 0.00084 0.00000 -0.09794 -0.09736 1.10326 D79 0.00695 -0.00044 0.00000 -0.06046 -0.06039 -0.05344 D80 -3.12555 -0.00019 0.00000 -0.05663 -0.05679 3.10085 D81 2.65979 -0.00063 0.00000 -0.07742 -0.07705 2.58274 D82 -0.47271 -0.00037 0.00000 -0.07359 -0.07345 -0.54616 D83 -0.03610 0.00071 0.00000 0.05858 0.05910 0.02301 D84 3.09830 0.00051 0.00000 0.05559 0.05631 -3.12858 D85 0.05053 -0.00066 0.00000 -0.03503 -0.03531 0.01522 D86 -3.09566 -0.00040 0.00000 -0.04278 -0.04319 -3.13885 Item Value Threshold Converged? Maximum Force 0.018459 0.000450 NO RMS Force 0.002759 0.000300 NO Maximum Displacement 0.264166 0.001800 NO RMS Displacement 0.070785 0.001200 NO Predicted change in Energy=-3.478500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856215 0.727824 -0.560299 2 6 0 1.169280 0.868378 0.618142 3 6 0 1.120925 0.499425 -1.728453 4 6 0 -0.289323 0.456176 -1.626379 5 6 0 0.622173 -1.249512 0.593391 6 6 0 -0.939735 1.380400 -0.659488 7 6 0 -0.311984 -1.370183 -0.474569 8 6 0 -0.188400 1.477909 0.665277 9 6 0 -1.668916 -1.363097 0.142027 10 8 0 -1.535061 -1.312245 1.542950 11 6 0 -0.162728 -1.255663 1.854176 12 8 0 0.112215 -1.210099 3.042489 13 8 0 -2.811144 -1.401488 -0.285854 14 1 0 2.953932 0.650094 -0.564577 15 1 0 1.706454 0.863291 1.582859 16 1 0 1.628168 0.202604 -2.656365 17 1 0 -0.904551 0.101868 -2.468544 18 1 0 1.670337 -1.548967 0.559699 19 1 0 -0.958398 2.397467 -1.143936 20 1 0 -2.008459 1.087524 -0.477934 21 1 0 -0.162328 -1.910077 -1.413931 22 1 0 -0.790817 1.000568 1.486991 23 1 0 -0.084524 2.560752 0.952264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371261 0.000000 3 C 1.399072 2.375915 0.000000 4 C 2.411152 2.708377 1.414599 0.000000 5 C 2.600715 2.187555 2.949322 2.944075 0.000000 6 C 2.872809 2.518422 2.482967 1.487315 3.305405 7 C 3.018289 2.898158 2.668499 2.159343 1.423992 8 C 2.499022 1.488975 2.898569 2.511137 2.846230 9 C 4.158337 3.641638 3.840690 2.887956 2.337889 10 O 4.481773 3.594975 4.586773 3.837163 2.357807 11 C 3.720221 2.795278 4.190863 3.880809 1.485155 12 O 4.447152 3.363764 5.167384 4.973533 2.501937 13 O 5.137463 4.670468 4.599536 3.406978 3.547370 14 H 1.100474 2.152081 2.176517 3.418148 3.222808 15 H 2.152651 1.104202 3.382312 3.801063 2.572674 16 H 2.172868 3.372866 1.098371 2.191334 3.698863 17 H 3.413949 3.796833 2.192792 1.101491 3.678663 18 H 2.544155 2.469419 3.119841 3.555250 1.090622 19 H 3.324212 3.157538 2.875379 2.109271 4.337853 20 H 3.882251 3.368595 3.420921 2.161701 3.678274 21 H 3.429537 3.690841 2.747974 2.379162 2.254137 22 H 3.357464 2.148105 3.774253 3.200145 2.803198 23 H 3.068214 2.132556 3.590044 3.334754 3.891828 6 7 8 9 10 6 C 0.000000 7 C 2.827362 0.000000 8 C 1.526111 3.070204 0.000000 9 C 2.949731 1.490472 3.246081 0.000000 10 O 3.529233 2.360012 3.220057 1.408222 0.000000 11 C 3.724389 2.336332 2.981033 2.282893 1.408318 12 O 4.639172 3.546163 3.600958 3.407127 2.229926 13 O 3.373526 2.506470 4.009285 1.220344 2.231788 14 H 3.962701 3.841332 3.474488 5.091459 5.333245 15 H 3.506828 3.646301 2.193213 4.292543 3.904096 16 H 3.459603 3.316336 3.994950 4.599259 5.471292 17 H 2.215529 2.548334 3.496740 3.089573 4.299924 18 H 4.108539 2.243051 3.553594 3.370403 3.361160 19 H 1.126704 3.880862 2.170653 4.037373 4.616694 20 H 1.122902 2.986362 2.184479 2.550526 3.172849 21 H 3.464215 1.093747 3.975202 2.233831 3.314355 22 H 2.184907 3.114074 1.125156 2.857778 2.430254 23 H 2.173099 4.188059 1.125033 4.308523 4.177687 11 12 13 14 15 11 C 0.000000 12 O 1.220556 0.000000 13 O 3.408093 4.434019 0.000000 14 H 4.381306 4.954452 6.125584 0.000000 15 H 2.838560 2.995173 5.387950 2.492616 0.000000 16 H 5.067429 6.063891 5.282038 2.516640 4.291114 17 H 4.591198 5.755567 3.264860 4.337457 4.879650 18 H 2.263146 2.950732 4.562936 2.783430 2.620525 19 H 4.792403 5.629112 4.312891 4.323805 4.109811 20 H 3.786289 4.708472 2.622284 4.982387 4.254142 21 H 3.332984 4.519405 2.923602 4.121523 4.490509 22 H 2.370632 2.849928 3.604798 4.284263 2.502878 23 H 3.922319 4.315908 4.966561 3.896619 2.546886 16 17 18 19 20 16 H 0.000000 17 H 2.541671 0.000000 18 H 3.662356 4.304133 0.000000 19 H 3.714187 2.650898 5.038548 0.000000 20 H 4.330554 2.480455 4.643416 1.806139 0.000000 21 H 3.035282 2.389775 2.717403 4.388799 3.642787 22 H 4.863706 4.057937 3.662961 2.983486 2.313254 23 H 4.638575 4.291909 4.485915 2.276922 2.813786 21 22 23 21 H 0.000000 22 H 4.157186 0.000000 23 H 5.058976 1.794145 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.158490 -1.090428 -0.479063 2 6 0 1.155026 -1.393618 0.404957 3 6 0 2.385832 0.256586 -0.781178 4 6 0 1.584524 1.225750 -0.133324 5 6 0 -0.360157 -0.785195 -1.050871 6 6 0 1.196610 0.967841 1.279160 7 6 0 -0.232267 0.630417 -1.137125 8 6 0 0.801465 -0.484711 1.530091 9 6 0 -1.299999 1.209183 -0.273132 10 8 0 -2.082182 0.162269 0.251511 11 6 0 -1.551680 -1.058848 -0.207618 12 8 0 -2.132276 -2.065445 0.165782 13 8 0 -1.630353 2.338560 0.050306 14 1 0 2.669011 -1.885455 -1.043283 15 1 0 0.817168 -2.437241 0.531311 16 1 0 3.048708 0.536747 -1.610951 17 1 0 1.593118 2.276348 -0.464158 18 1 0 0.012481 -1.504111 -1.781458 19 1 0 2.093977 1.216513 1.913477 20 1 0 0.369827 1.655478 1.602418 21 1 0 0.113371 1.202369 -2.002970 22 1 0 -0.301363 -0.553849 1.742146 23 1 0 1.315128 -0.851738 2.461295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2254356 0.8786549 0.6733903 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 470.5507550445 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998781 0.031776 -0.002738 0.037660 Ang= 5.66 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) = -0.473555644746E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 0.008189178 -0.000292221 -0.024625452 2 6 -0.009611828 0.002544517 0.026533249 3 6 -0.016913083 -0.002650056 -0.000149909 4 6 0.021215819 -0.000317496 0.000874471 5 6 -0.012448299 -0.000119581 -0.011589844 6 6 0.000764362 0.001086575 0.003210292 7 6 0.006949779 0.000837285 0.006831242 8 6 -0.003253525 0.000080527 -0.002494777 9 6 0.002576381 -0.001322793 0.000189541 10 8 -0.002527551 -0.000048948 0.001141414 11 6 0.001809913 0.001220371 -0.000756408 12 8 0.000755355 -0.000429879 0.000399725 13 8 -0.000222872 0.000062927 -0.000307542 14 1 0.000102928 -0.000855574 -0.001129312 15 1 0.000451672 -0.000103947 0.000389322 16 1 -0.000687909 0.000058362 -0.000101691 17 1 0.000904635 0.000837798 0.000305484 18 1 -0.000449768 -0.001314290 0.001439091 19 1 -0.001022162 0.000157521 0.000302030 20 1 0.000567284 -0.000988380 0.000136732 21 1 0.002258946 0.000496452 0.000657810 22 1 -0.000571476 0.001028206 -0.000417876 23 1 0.001162218 0.000032625 -0.000837592 ------------------------------------------------------------------- Cartesian Forces: Max 0.026533249 RMS 0.006229008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022497911 RMS 0.002771416 Search for a saddle point. Step number 23 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 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08722 -0.00310 0.00378 0.00752 0.00901 Eigenvalues --- 0.00960 0.01079 0.01497 0.01750 0.02163 Eigenvalues --- 0.02203 0.02641 0.02994 0.03112 0.03418 Eigenvalues --- 0.03623 0.03679 0.03696 0.03762 0.03958 Eigenvalues --- 0.04218 0.04305 0.04473 0.04590 0.05844 Eigenvalues --- 0.05997 0.06344 0.06434 0.06936 0.07680 Eigenvalues --- 0.08140 0.09447 0.09527 0.10165 0.11772 Eigenvalues --- 0.12932 0.13936 0.16326 0.17007 0.21299 Eigenvalues --- 0.27400 0.28711 0.29521 0.31819 0.32063 Eigenvalues --- 0.32903 0.32920 0.33003 0.33156 0.34081 Eigenvalues --- 0.34831 0.34981 0.35490 0.37512 0.37862 Eigenvalues --- 0.39298 0.40526 0.43510 0.50063 0.55159 Eigenvalues --- 0.70811 1.22784 1.24432 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D5 1 0.59720 0.56169 -0.15166 0.12962 0.12136 D58 D66 D32 R7 D20 1 -0.11883 -0.11749 -0.11731 -0.11646 -0.10509 RFO step: Lambda0=1.769570465D-05 Lambda=-3.96010497D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08199268 RMS(Int)= 0.00279728 Iteration 2 RMS(Cart)= 0.00360144 RMS(Int)= 0.00063583 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00063582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59131 0.02250 0.00000 0.03180 0.03217 2.62348 R2 2.64386 -0.00368 0.00000 -0.00438 -0.00371 2.64016 R3 2.07959 0.00017 0.00000 -0.00134 -0.00134 2.07825 R4 4.13388 0.00096 0.00000 -0.01580 -0.01582 4.11806 R5 2.81375 -0.00046 0.00000 0.00195 0.00174 2.81549 R6 2.08664 0.00056 0.00000 -0.00278 -0.00278 2.08386 R7 2.67320 -0.01720 0.00000 -0.02655 -0.02629 2.64692 R8 2.07562 -0.00025 0.00000 0.00144 0.00144 2.07706 R9 2.81062 0.00309 0.00000 0.00297 0.00281 2.81343 R10 4.08057 0.00055 0.00000 0.01110 0.01099 4.09156 R11 2.08152 -0.00101 0.00000 0.00111 0.00111 2.08263 R12 2.69095 -0.01149 0.00000 -0.01739 -0.01769 2.67326 R13 2.80654 -0.00066 0.00000 0.00320 0.00328 2.80982 R14 2.06098 -0.00012 0.00000 0.00243 0.00243 2.06340 R15 2.88393 -0.00296 0.00000 -0.00435 -0.00482 2.87912 R16 2.12916 0.00003 0.00000 -0.00071 -0.00071 2.12845 R17 2.12198 -0.00026 0.00000 0.00123 0.00123 2.12321 R18 2.81658 -0.00013 0.00000 -0.00199 -0.00212 2.81446 R19 2.06688 -0.00050 0.00000 -0.00117 -0.00117 2.06571 R20 2.12624 -0.00044 0.00000 -0.00141 -0.00141 2.12482 R21 2.12600 -0.00007 0.00000 0.00145 0.00145 2.12746 R22 2.66115 -0.00004 0.00000 0.00149 0.00151 2.66266 R23 2.30612 0.00031 0.00000 0.00028 0.00028 2.30639 R24 2.66134 0.00011 0.00000 0.00172 0.00187 2.66321 R25 2.30652 0.00054 0.00000 -0.00005 -0.00005 2.30646 A1 2.06122 -0.00313 0.00000 0.00146 0.00060 2.06182 A2 2.10630 0.00280 0.00000 0.00011 0.00048 2.10678 A3 2.10536 0.00015 0.00000 -0.00342 -0.00306 2.10230 A4 1.58713 -0.00201 0.00000 0.01311 0.01283 1.59995 A5 2.12462 -0.00296 0.00000 -0.02550 -0.02606 2.09856 A6 2.10209 0.00215 0.00000 0.00257 0.00274 2.10483 A7 1.74024 0.00039 0.00000 0.00684 0.00633 1.74658 A8 1.69824 0.00115 0.00000 0.00318 0.00381 1.70205 A9 2.00183 0.00102 0.00000 0.01446 0.01461 2.01645 A10 2.05859 0.00254 0.00000 0.00410 0.00318 2.06178 A11 2.10224 -0.00058 0.00000 -0.00137 -0.00097 2.10127 A12 2.10958 -0.00192 0.00000 -0.00208 -0.00160 2.10798 A13 2.05316 0.00355 0.00000 0.02518 0.02451 2.07766 A14 1.64568 0.00227 0.00000 -0.01028 -0.01051 1.63517 A15 2.10771 -0.00344 0.00000 -0.00650 -0.00618 2.10153 A16 1.74592 -0.00195 0.00000 -0.00604 -0.00660 1.73932 A17 2.04055 -0.00043 0.00000 -0.01146 -0.01119 2.02936 A18 1.70107 0.00028 0.00000 -0.00037 0.00031 1.70137 A19 1.82823 0.00107 0.00000 0.03682 0.03461 1.86284 A20 1.69772 -0.00222 0.00000 0.01017 0.01103 1.70874 A21 1.59661 0.00094 0.00000 -0.01600 -0.01535 1.58126 A22 1.86463 0.00268 0.00000 0.00360 0.00331 1.86794 A23 2.19449 -0.00132 0.00000 0.00313 0.00322 2.19771 A24 2.13295 -0.00143 0.00000 -0.02009 -0.02024 2.11271 A25 1.97005 0.00181 0.00000 0.01038 0.00748 1.97753 A26 1.86362 -0.00114 0.00000 0.00626 0.00691 1.87054 A27 1.93825 0.00008 0.00000 -0.01031 -0.00926 1.92899 A28 1.90046 0.00049 0.00000 0.00192 0.00294 1.90340 A29 1.92291 -0.00156 0.00000 -0.00241 -0.00179 1.92112 A30 1.86418 0.00029 0.00000 -0.00624 -0.00666 1.85753 A31 1.89809 0.00073 0.00000 -0.01442 -0.01657 1.88152 A32 1.79897 0.00062 0.00000 -0.02645 -0.02567 1.77330 A33 1.52873 -0.00088 0.00000 0.01735 0.01842 1.54715 A34 1.86145 -0.00043 0.00000 0.00283 0.00272 1.86416 A35 2.20954 -0.00016 0.00000 -0.00721 -0.00716 2.20238 A36 2.07398 0.00043 0.00000 0.01623 0.01617 2.09015 A37 1.97716 -0.00205 0.00000 0.00926 0.00646 1.98362 A38 1.91521 0.00050 0.00000 0.00420 0.00498 1.92019 A39 1.89431 0.00091 0.00000 -0.01657 -0.01563 1.87867 A40 1.92118 0.00035 0.00000 -0.00260 -0.00201 1.91917 A41 1.90540 0.00059 0.00000 -0.00206 -0.00101 1.90438 A42 1.84572 -0.00015 0.00000 0.00740 0.00699 1.85271 A43 1.90200 0.00160 0.00000 0.00183 0.00144 1.90344 A44 2.35594 -0.00104 0.00000 -0.00213 -0.00194 2.35401 A45 2.02518 -0.00056 0.00000 0.00031 0.00051 2.02570 A46 1.89012 -0.00368 0.00000 -0.00401 -0.00419 1.88593 A47 1.90451 -0.00015 0.00000 -0.00152 -0.00164 1.90288 A48 2.35646 -0.00065 0.00000 -0.00164 -0.00161 2.35485 A49 2.02212 0.00080 0.00000 0.00332 0.00334 2.02546 D1 1.21574 -0.00169 0.00000 -0.01274 -0.01369 1.20205 D2 -0.56500 -0.00043 0.00000 -0.02539 -0.02505 -0.59005 D3 2.94422 -0.00132 0.00000 -0.00092 -0.00119 2.94302 D4 -1.77303 -0.00041 0.00000 0.00116 0.00052 -1.77251 D5 2.72942 0.00085 0.00000 -0.01149 -0.01085 2.71857 D6 -0.04455 -0.00004 0.00000 0.01298 0.01301 -0.03154 D7 0.02331 0.00061 0.00000 -0.01160 -0.01142 0.01188 D8 -2.94873 0.00048 0.00000 -0.01566 -0.01530 -2.96404 D9 3.01215 -0.00042 0.00000 -0.02516 -0.02526 2.98689 D10 0.04011 -0.00056 0.00000 -0.02922 -0.02915 0.01097 D11 -1.22390 0.00344 0.00000 0.09592 0.09644 -1.12746 D12 -3.13685 0.00108 0.00000 0.08036 0.08059 -3.05626 D13 1.00414 0.00263 0.00000 0.10229 0.10255 1.10669 D14 0.91312 0.00003 0.00000 0.07352 0.07341 0.98653 D15 -0.99983 -0.00233 0.00000 0.05795 0.05756 -0.94227 D16 3.14116 -0.00079 0.00000 0.07988 0.07953 -3.06250 D17 2.94986 0.00148 0.00000 0.09094 0.09114 3.04100 D18 1.03692 -0.00088 0.00000 0.07538 0.07529 1.11221 D19 -1.10528 0.00066 0.00000 0.09730 0.09725 -1.00803 D20 0.41856 -0.00113 0.00000 0.10150 0.10141 0.51997 D21 2.57336 -0.00177 0.00000 0.10789 0.10725 2.68061 D22 -1.70066 -0.00118 0.00000 0.10980 0.10955 -1.59111 D23 -1.27784 0.00178 0.00000 0.08773 0.08877 -1.18907 D24 0.87696 0.00115 0.00000 0.09412 0.09461 0.97157 D25 2.88612 0.00174 0.00000 0.09602 0.09691 2.98304 D26 -3.07107 -0.00001 0.00000 0.07659 0.07691 -2.99416 D27 -0.91627 -0.00064 0.00000 0.08298 0.08275 -0.83352 D28 1.09289 -0.00005 0.00000 0.08488 0.08505 1.17795 D29 0.63114 0.00000 0.00000 -0.02150 -0.02171 0.60943 D30 -1.17842 0.00024 0.00000 -0.01399 -0.01300 -1.19142 D31 -2.94676 -0.00082 0.00000 -0.00588 -0.00573 -2.95249 D32 -2.68075 0.00027 0.00000 -0.01734 -0.01774 -2.69850 D33 1.79287 0.00052 0.00000 -0.00983 -0.00904 1.78383 D34 0.02454 -0.00055 0.00000 -0.00173 -0.00176 0.02277 D35 -0.72593 -0.00246 0.00000 0.09845 0.09839 -0.62754 D36 1.36176 -0.00155 0.00000 0.11102 0.11114 1.47290 D37 -2.89535 -0.00182 0.00000 0.10179 0.10231 -2.79304 D38 1.02423 0.00005 0.00000 0.09002 0.08894 1.11317 D39 3.11192 0.00097 0.00000 0.10258 0.10169 -3.06957 D40 -1.14519 0.00069 0.00000 0.09335 0.09286 -1.05233 D41 2.83510 -0.00086 0.00000 0.08265 0.08227 2.91737 D42 -1.36040 0.00006 0.00000 0.09522 0.09502 -1.26538 D43 0.66568 -0.00022 0.00000 0.08599 0.08619 0.75187 D44 0.84530 0.00342 0.00000 0.09900 0.09841 0.94371 D45 2.81623 0.00351 0.00000 0.08414 0.08375 2.89997 D46 -1.38899 0.00379 0.00000 0.10292 0.10243 -1.28655 D47 -1.23263 -0.00045 0.00000 0.07664 0.07685 -1.15578 D48 0.73830 -0.00036 0.00000 0.06177 0.06219 0.80049 D49 2.81627 -0.00007 0.00000 0.08056 0.08088 2.89715 D50 2.97133 0.00041 0.00000 0.09023 0.09007 3.06140 D51 -1.34093 0.00050 0.00000 0.07536 0.07541 -1.26552 D52 0.73704 0.00078 0.00000 0.09414 0.09410 0.83114 D53 0.20088 0.00172 0.00000 -0.09982 -0.10021 0.10067 D54 -1.72844 0.00089 0.00000 -0.06439 -0.06497 -1.79340 D55 1.96977 0.00106 0.00000 -0.09204 -0.09271 1.87706 D56 1.98983 0.00058 0.00000 -0.07389 -0.07370 1.91613 D57 0.06051 -0.00025 0.00000 -0.03846 -0.03845 0.02206 D58 -2.52447 -0.00008 0.00000 -0.06611 -0.06619 -2.59066 D59 -1.59410 0.00021 0.00000 -0.10967 -0.10942 -1.70352 D60 2.75977 -0.00062 0.00000 -0.07424 -0.07417 2.68559 D61 0.17479 -0.00045 0.00000 -0.10189 -0.10192 0.07288 D62 1.83378 0.00096 0.00000 0.06361 0.06205 1.89583 D63 -1.29193 0.00040 0.00000 0.05011 0.04888 -1.24305 D64 -0.04881 -0.00001 0.00000 0.01972 0.02001 -0.02881 D65 3.10866 -0.00056 0.00000 0.00621 0.00684 3.11550 D66 -2.76723 0.00037 0.00000 0.04704 0.04674 -2.72050 D67 0.39024 -0.00019 0.00000 0.03353 0.03357 0.42381 D68 0.21207 -0.00143 0.00000 -0.13750 -0.13772 0.07435 D69 -1.93945 -0.00087 0.00000 -0.14768 -0.14739 -2.08684 D70 2.32505 -0.00121 0.00000 -0.15395 -0.15409 2.17095 D71 -1.85425 -0.00144 0.00000 -0.15299 -0.15307 -2.00732 D72 2.27742 -0.00088 0.00000 -0.16318 -0.16275 2.11468 D73 0.25873 -0.00123 0.00000 -0.16944 -0.16945 0.08928 D74 2.38987 -0.00118 0.00000 -0.14521 -0.14574 2.24413 D75 0.23836 -0.00063 0.00000 -0.15540 -0.15541 0.08294 D76 -1.78033 -0.00097 0.00000 -0.16166 -0.16212 -1.94245 D77 -2.05102 -0.00057 0.00000 0.07169 0.07320 -1.97782 D78 1.10326 -0.00062 0.00000 0.07018 0.07142 1.17468 D79 -0.05344 0.00034 0.00000 0.04523 0.04496 -0.00847 D80 3.10085 0.00029 0.00000 0.04372 0.04318 -3.13915 D81 2.58274 -0.00001 0.00000 0.06191 0.06212 2.64487 D82 -0.54616 -0.00006 0.00000 0.06040 0.06034 -0.48581 D83 0.02301 -0.00037 0.00000 -0.03321 -0.03261 -0.00961 D84 -3.12858 -0.00034 0.00000 -0.03204 -0.03123 3.12338 D85 0.01522 0.00010 0.00000 0.00871 0.00823 0.02345 D86 -3.13885 0.00053 0.00000 0.01927 0.01857 -3.12028 Item Value Threshold Converged? Maximum Force 0.022498 0.000450 NO RMS Force 0.002771 0.000300 NO Maximum Displacement 0.283609 0.001800 NO RMS Displacement 0.081797 0.001200 NO Predicted change in Energy=-3.098386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866151 0.715057 -0.590919 2 6 0 1.210918 0.857856 0.624651 3 6 0 1.092697 0.509113 -1.736027 4 6 0 -0.300340 0.472985 -1.594359 5 6 0 0.593024 -1.231838 0.609624 6 6 0 -0.947068 1.354009 -0.583385 7 6 0 -0.279962 -1.390512 -0.492144 8 6 0 -0.120908 1.522923 0.685539 9 6 0 -1.663867 -1.428908 0.056936 10 8 0 -1.605977 -1.306308 1.459417 11 6 0 -0.251035 -1.204283 1.833412 12 8 0 -0.030725 -1.114271 3.030512 13 8 0 -2.778681 -1.547810 -0.425405 14 1 0 2.959842 0.606490 -0.630061 15 1 0 1.774512 0.834894 1.572199 16 1 0 1.569017 0.226343 -2.685372 17 1 0 -0.937480 0.138930 -2.429248 18 1 0 1.635946 -1.552438 0.651898 19 1 0 -1.092027 2.361935 -1.064723 20 1 0 -1.972851 0.973422 -0.327855 21 1 0 -0.052299 -1.910536 -1.426315 22 1 0 -0.699190 1.145928 1.573096 23 1 0 0.053632 2.619966 0.868467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388285 0.000000 3 C 1.397110 2.389226 0.000000 4 C 2.399828 2.712201 1.400688 0.000000 5 C 2.617740 2.179183 2.963556 2.926101 0.000000 6 C 2.884877 2.522384 2.490597 1.488800 3.237555 7 C 3.008152 2.919779 2.653302 2.165160 1.414629 8 C 2.496076 1.489893 2.892167 2.516446 2.846783 9 C 4.180590 3.716985 3.816973 2.864119 2.331921 10 O 4.510596 3.649019 4.559546 3.767774 2.358664 11 C 3.747496 2.801932 4.181176 3.816448 1.486893 12 O 4.478766 3.349496 5.159200 4.897092 2.502715 13 O 5.169374 4.775640 4.575612 3.404738 3.541118 14 H 1.099763 2.167077 2.172297 3.402423 3.243162 15 H 2.168372 1.102730 3.393430 3.803036 2.567849 16 H 2.171143 3.388701 1.099134 2.178448 3.733076 17 H 3.401723 3.802469 2.176972 1.102080 3.668268 18 H 2.595982 2.447633 3.201140 3.591269 1.091906 19 H 3.418700 3.227970 2.942213 2.115517 4.307904 20 H 3.856668 3.325207 3.405307 2.156794 3.510805 21 H 3.357391 3.669628 2.694742 2.402277 2.241009 22 H 3.383724 2.151987 3.816633 3.262623 2.872607 23 H 3.007277 2.122213 3.509808 3.286387 3.897992 6 7 8 9 10 6 C 0.000000 7 C 2.825907 0.000000 8 C 1.523562 3.146481 0.000000 9 C 2.944221 1.489348 3.389569 0.000000 10 O 3.418259 2.360932 3.287685 1.409020 0.000000 11 C 3.587510 2.333180 2.961790 2.280881 1.409308 12 O 4.471280 3.542250 3.530131 3.407097 2.233078 13 O 3.435159 2.504554 4.210387 1.220491 2.232960 14 H 3.978053 3.808329 3.472992 5.098382 5.373213 15 H 3.510416 3.665353 2.202763 4.386716 4.003146 16 H 3.467082 3.292900 3.987481 4.551005 5.441405 17 H 2.209914 2.554191 3.504872 3.027683 4.202061 18 H 4.079868 2.237355 3.541965 3.355296 3.350035 19 H 1.126327 3.881772 2.170352 3.994447 4.482347 20 H 1.123554 2.912224 2.181424 2.452493 2.919950 21 H 3.488322 1.093129 4.031535 2.242577 3.332635 22 H 2.180631 3.297651 1.124408 3.139924 2.616993 23 H 2.170697 4.248116 1.125802 4.472334 4.303389 11 12 13 14 15 11 C 0.000000 12 O 1.220528 0.000000 13 O 3.407236 4.436506 0.000000 14 H 4.433659 5.030338 6.132987 0.000000 15 H 2.886056 3.030644 5.513553 2.511399 0.000000 16 H 5.077272 6.085043 5.211290 2.510619 4.305749 17 H 4.521692 5.674654 3.201640 4.317963 4.883733 18 H 2.253417 2.937276 4.544176 2.838501 2.562326 19 H 4.671655 5.475520 4.305767 4.437134 4.183569 20 H 3.518255 4.405558 2.648677 4.955545 4.203822 21 H 3.341274 4.527451 2.926867 4.005300 4.457097 22 H 2.406678 2.771175 3.946456 4.305045 2.493180 23 H 3.955859 4.315794 5.202544 3.840017 2.577430 16 17 18 19 20 16 H 0.000000 17 H 2.521065 0.000000 18 H 3.782316 4.356226 0.000000 19 H 3.777355 2.612961 5.070596 0.000000 20 H 4.319819 2.486810 4.512572 1.801886 0.000000 21 H 2.963130 2.447392 2.701365 4.412004 3.634879 22 H 4.911716 4.133955 3.685465 2.931054 2.294686 23 H 4.544843 4.244146 4.467615 2.261933 2.872095 21 22 23 21 H 0.000000 22 H 4.330925 0.000000 23 H 5.079635 1.798897 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252781 -0.869059 -0.591367 2 6 0 1.278995 -1.378937 0.256630 3 6 0 2.347430 0.518221 -0.727055 4 6 0 1.463973 1.315811 0.011378 5 6 0 -0.315012 -0.733998 -1.082039 6 6 0 1.055217 0.872116 1.372473 7 6 0 -0.272436 0.679613 -1.114701 8 6 0 0.897350 -0.638531 1.491915 9 6 0 -1.384147 1.164071 -0.250088 10 8 0 -2.076674 0.054426 0.273775 11 6 0 -1.468623 -1.115106 -0.224840 12 8 0 -1.972711 -2.171081 0.122291 13 8 0 -1.806004 2.262046 0.075620 14 1 0 2.823034 -1.534314 -1.255991 15 1 0 1.041590 -2.455808 0.255441 16 1 0 2.985154 0.958509 -1.506509 17 1 0 1.381382 2.395205 -0.195179 18 1 0 0.052959 -1.404120 -1.861650 19 1 0 1.853914 1.216137 2.088256 20 1 0 0.105779 1.384981 1.685381 21 1 0 0.074615 1.295769 -1.948270 22 1 0 -0.158943 -0.892338 1.781951 23 1 0 1.550473 -1.012358 2.329240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202046 0.8794379 0.6743533 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 470.4331952155 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998841 -0.033986 -0.000012 -0.034081 Ang= -5.52 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) = -0.500106989117E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 0.001787006 -0.000188956 -0.006117477 2 6 -0.002589268 0.000512948 0.006088990 3 6 -0.005599566 -0.000581794 -0.000018383 4 6 0.006645612 -0.000155762 0.000020830 5 6 -0.004002849 0.000055054 -0.003569121 6 6 0.000610667 0.000315928 0.001048740 7 6 0.002651704 0.000309062 0.002495779 8 6 -0.000934671 -0.000245993 -0.000344229 9 6 0.000917556 -0.000314998 0.000047117 10 8 -0.000819064 -0.000082713 0.000438170 11 6 0.000343720 0.000437008 -0.000551318 12 8 0.000213152 -0.000010984 0.000126646 13 8 -0.000047915 0.000177890 -0.000121912 14 1 0.000053023 -0.000213946 -0.000322046 15 1 0.000171301 -0.000072185 0.000020458 16 1 -0.000209650 -0.000037600 -0.000023417 17 1 0.000128018 0.000312473 0.000247401 18 1 -0.000231115 -0.000296930 0.000465762 19 1 -0.000291284 0.000013147 0.000048438 20 1 0.000156385 -0.000364181 -0.000003185 21 1 0.000820099 0.000296867 0.000274575 22 1 -0.000136795 0.000172990 -0.000044612 23 1 0.000363935 -0.000037324 -0.000207207 ------------------------------------------------------------------- Cartesian Forces: Max 0.006645612 RMS 0.001744290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005631090 RMS 0.000808648 Search for a saddle point. Step number 24 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 11 18 19 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08753 -0.00864 0.00182 0.00784 0.00892 Eigenvalues --- 0.00973 0.01077 0.01494 0.01747 0.02148 Eigenvalues --- 0.02162 0.02621 0.02895 0.03124 0.03381 Eigenvalues --- 0.03618 0.03673 0.03697 0.03756 0.03947 Eigenvalues --- 0.04197 0.04305 0.04453 0.04592 0.05859 Eigenvalues --- 0.05995 0.06381 0.06434 0.06898 0.07701 Eigenvalues --- 0.08194 0.09463 0.09516 0.10182 0.11680 Eigenvalues --- 0.12962 0.13945 0.16373 0.17011 0.21324 Eigenvalues --- 0.27391 0.28771 0.29600 0.31791 0.32085 Eigenvalues --- 0.32920 0.33001 0.33047 0.33397 0.34152 Eigenvalues --- 0.34823 0.35087 0.35692 0.37612 0.37996 Eigenvalues --- 0.40186 0.41961 0.44149 0.50018 0.55482 Eigenvalues --- 0.70923 1.22783 1.24426 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D32 1 0.59564 0.56130 -0.15169 0.13312 -0.11871 D5 D66 D58 R7 D35 1 0.11841 -0.11775 -0.11742 -0.11417 0.10501 RFO step: Lambda0=1.819726971D-06 Lambda=-8.79312935D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08041204 RMS(Int)= 0.00285797 Iteration 2 RMS(Cart)= 0.00388517 RMS(Int)= 0.00100066 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00100064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62348 0.00548 0.00000 0.04306 0.04254 2.66602 R2 2.64016 -0.00096 0.00000 -0.00114 -0.00217 2.63799 R3 2.07825 0.00009 0.00000 -0.00173 -0.00173 2.07652 R4 4.11806 -0.00020 0.00000 -0.01461 -0.01447 4.10359 R5 2.81549 -0.00048 0.00000 -0.00973 -0.00964 2.80585 R6 2.08386 0.00011 0.00000 -0.00075 -0.00075 2.08311 R7 2.64692 -0.00563 0.00000 -0.04157 -0.04202 2.60490 R8 2.07706 -0.00006 0.00000 0.00101 0.00101 2.07807 R9 2.81343 0.00066 0.00000 0.00964 0.01013 2.82356 R10 4.09156 -0.00013 0.00000 -0.00772 -0.00768 4.08388 R11 2.08263 -0.00036 0.00000 -0.00109 -0.00109 2.08154 R12 2.67326 -0.00415 0.00000 -0.02503 -0.02499 2.64827 R13 2.80982 -0.00026 0.00000 -0.00020 -0.00005 2.80977 R14 2.06340 -0.00012 0.00000 -0.00021 -0.00021 2.06319 R15 2.87912 -0.00108 0.00000 -0.00753 -0.00677 2.87235 R16 2.12845 0.00003 0.00000 0.00048 0.00048 2.12893 R17 2.12321 -0.00002 0.00000 -0.00121 -0.00121 2.12200 R18 2.81446 -0.00012 0.00000 -0.00116 -0.00143 2.81303 R19 2.06571 -0.00021 0.00000 0.00042 0.00042 2.06613 R20 2.12482 -0.00002 0.00000 -0.00119 -0.00119 2.12363 R21 2.12746 -0.00001 0.00000 -0.00063 -0.00063 2.12683 R22 2.66266 -0.00005 0.00000 0.00042 0.00046 2.66312 R23 2.30639 0.00007 0.00000 0.00007 0.00007 2.30646 R24 2.66321 -0.00007 0.00000 -0.00028 0.00004 2.66325 R25 2.30646 0.00016 0.00000 0.00029 0.00029 2.30676 A1 2.06182 -0.00095 0.00000 -0.00286 -0.00345 2.05837 A2 2.10678 0.00082 0.00000 0.00543 0.00540 2.11218 A3 2.10230 0.00008 0.00000 0.00312 0.00298 2.10528 A4 1.59995 -0.00043 0.00000 0.03747 0.03711 1.63706 A5 2.09856 -0.00056 0.00000 0.00948 0.01026 2.10881 A6 2.10483 0.00053 0.00000 -0.00354 -0.00425 2.10058 A7 1.74658 -0.00005 0.00000 -0.04087 -0.04271 1.70387 A8 1.70205 0.00027 0.00000 -0.00254 -0.00106 1.70098 A9 2.01645 0.00011 0.00000 -0.00416 -0.00404 2.01241 A10 2.06178 0.00067 0.00000 -0.00246 -0.00289 2.05889 A11 2.10127 -0.00013 0.00000 0.00129 0.00122 2.10249 A12 2.10798 -0.00054 0.00000 -0.00203 -0.00187 2.10610 A13 2.07766 0.00111 0.00000 -0.00434 -0.00373 2.07393 A14 1.63517 0.00069 0.00000 -0.01868 -0.01874 1.61643 A15 2.10153 -0.00097 0.00000 0.01036 0.00971 2.11124 A16 1.73932 -0.00079 0.00000 0.02522 0.02299 1.76231 A17 2.02936 -0.00018 0.00000 -0.00698 -0.00673 2.02263 A18 1.70137 0.00016 0.00000 -0.00311 -0.00124 1.70014 A19 1.86284 0.00030 0.00000 -0.01980 -0.02465 1.83819 A20 1.70874 -0.00078 0.00000 0.10765 0.10977 1.81852 A21 1.58126 0.00029 0.00000 -0.06157 -0.06127 1.51999 A22 1.86794 0.00084 0.00000 0.00040 -0.00026 1.86768 A23 2.19771 -0.00047 0.00000 -0.01133 -0.01181 2.18590 A24 2.11271 -0.00034 0.00000 0.00552 0.00669 2.11940 A25 1.97753 0.00050 0.00000 0.00820 0.00695 1.98448 A26 1.87054 -0.00033 0.00000 -0.01080 -0.01049 1.86005 A27 1.92899 -0.00005 0.00000 0.00176 0.00224 1.93122 A28 1.90340 0.00014 0.00000 -0.00835 -0.00730 1.89609 A29 1.92112 -0.00036 0.00000 -0.00431 -0.00461 1.91651 A30 1.85753 0.00009 0.00000 0.01359 0.01341 1.87094 A31 1.88152 0.00032 0.00000 0.03552 0.03209 1.91361 A32 1.77330 -0.00010 0.00000 -0.06234 -0.06076 1.71254 A33 1.54715 -0.00022 0.00000 0.01419 0.01579 1.56294 A34 1.86416 -0.00007 0.00000 0.00534 0.00521 1.86937 A35 2.20238 -0.00009 0.00000 -0.01316 -0.01262 2.18976 A36 2.09015 0.00018 0.00000 0.01149 0.01143 2.10159 A37 1.98362 -0.00076 0.00000 -0.01259 -0.01377 1.96986 A38 1.92019 0.00013 0.00000 0.00352 0.00383 1.92402 A39 1.87867 0.00028 0.00000 0.01136 0.01169 1.89037 A40 1.91917 0.00027 0.00000 0.00099 0.00072 1.91989 A41 1.90438 0.00018 0.00000 -0.00403 -0.00299 1.90139 A42 1.85271 -0.00005 0.00000 0.00182 0.00160 1.85431 A43 1.90344 0.00053 0.00000 -0.00115 -0.00259 1.90084 A44 2.35401 -0.00036 0.00000 0.00031 0.00073 2.35474 A45 2.02570 -0.00017 0.00000 0.00117 0.00157 2.02727 A46 1.88593 -0.00134 0.00000 -0.00586 -0.00705 1.87888 A47 1.90288 0.00004 0.00000 0.00219 0.00151 1.90439 A48 2.35485 -0.00023 0.00000 -0.00397 -0.00367 2.35117 A49 2.02546 0.00020 0.00000 0.00181 0.00212 2.02758 D1 1.20205 -0.00049 0.00000 0.00635 0.00416 1.20621 D2 -0.59005 -0.00008 0.00000 0.02996 0.02977 -0.56028 D3 2.94302 -0.00036 0.00000 0.02559 0.02478 2.96780 D4 -1.77251 -0.00014 0.00000 -0.03230 -0.03365 -1.80616 D5 2.71857 0.00026 0.00000 -0.00869 -0.00804 2.71054 D6 -0.03154 -0.00002 0.00000 -0.01306 -0.01303 -0.04457 D7 0.01188 0.00012 0.00000 -0.02350 -0.02332 -0.01144 D8 -2.96404 0.00017 0.00000 -0.00175 -0.00080 -2.96484 D9 2.98689 -0.00015 0.00000 0.01528 0.01457 3.00146 D10 0.01097 -0.00010 0.00000 0.03703 0.03709 0.04806 D11 -1.12746 0.00104 0.00000 0.13640 0.13453 -0.99293 D12 -3.05626 0.00035 0.00000 0.10099 0.10040 -2.95586 D13 1.10669 0.00072 0.00000 0.09533 0.09624 1.20293 D14 0.98653 0.00037 0.00000 0.14878 0.14643 1.13296 D15 -0.94227 -0.00033 0.00000 0.11337 0.11230 -0.82997 D16 -3.06250 0.00005 0.00000 0.10771 0.10813 -2.95437 D17 3.04100 0.00055 0.00000 0.13385 0.13223 -3.10995 D18 1.11221 -0.00015 0.00000 0.09843 0.09809 1.21030 D19 -1.00803 0.00023 0.00000 0.09278 0.09393 -0.91410 D20 0.51997 -0.00042 0.00000 -0.05481 -0.05446 0.46551 D21 2.68061 -0.00051 0.00000 -0.06001 -0.06060 2.62001 D22 -1.59111 -0.00036 0.00000 -0.04972 -0.05008 -1.64119 D23 -1.18907 0.00027 0.00000 -0.07668 -0.07456 -1.26363 D24 0.97157 0.00018 0.00000 -0.08187 -0.08070 0.89087 D25 2.98304 0.00033 0.00000 -0.07158 -0.07018 2.91286 D26 -2.99416 -0.00005 0.00000 -0.05072 -0.04996 -3.04412 D27 -0.83352 -0.00014 0.00000 -0.05592 -0.05610 -0.88962 D28 1.17795 0.00001 0.00000 -0.04563 -0.04558 1.13237 D29 0.60943 -0.00002 0.00000 0.03099 0.03106 0.64049 D30 -1.19142 0.00028 0.00000 0.01351 0.01604 -1.17539 D31 -2.95249 -0.00017 0.00000 0.02671 0.02737 -2.92511 D32 -2.69850 -0.00003 0.00000 0.00948 0.00879 -2.68970 D33 1.78383 0.00027 0.00000 -0.00800 -0.00623 1.77761 D34 0.02277 -0.00018 0.00000 0.00520 0.00511 0.02788 D35 -0.62754 -0.00059 0.00000 -0.05817 -0.05872 -0.68626 D36 1.47290 -0.00034 0.00000 -0.07093 -0.07073 1.40216 D37 -2.79304 -0.00045 0.00000 -0.05994 -0.05956 -2.85260 D38 1.11317 0.00005 0.00000 -0.06633 -0.06819 1.04498 D39 -3.06957 0.00030 0.00000 -0.07910 -0.08021 3.13340 D40 -1.05233 0.00020 0.00000 -0.06810 -0.06904 -1.12137 D41 2.91737 -0.00024 0.00000 -0.05814 -0.05908 2.85828 D42 -1.26538 0.00001 0.00000 -0.07091 -0.07110 -1.33648 D43 0.75187 -0.00010 0.00000 -0.05991 -0.05993 0.69193 D44 0.94371 0.00108 0.00000 0.13459 0.13622 1.07993 D45 2.89997 0.00107 0.00000 0.12620 0.12592 3.02589 D46 -1.28655 0.00120 0.00000 0.13543 0.13552 -1.15103 D47 -1.15578 -0.00008 0.00000 0.13906 0.14071 -1.01506 D48 0.80049 -0.00009 0.00000 0.13067 0.13041 0.93090 D49 2.89715 0.00003 0.00000 0.13990 0.14001 3.03716 D50 3.06140 0.00025 0.00000 0.14108 0.14243 -3.07936 D51 -1.26552 0.00024 0.00000 0.13269 0.13213 -1.13339 D52 0.83114 0.00036 0.00000 0.14191 0.14173 0.97286 D53 0.10067 0.00036 0.00000 -0.14067 -0.14077 -0.04010 D54 -1.79340 0.00037 0.00000 -0.08749 -0.08756 -1.88096 D55 1.87706 0.00029 0.00000 -0.09923 -0.09988 1.77718 D56 1.91613 -0.00007 0.00000 -0.02823 -0.02821 1.88792 D57 0.02206 -0.00006 0.00000 0.02495 0.02500 0.04706 D58 -2.59066 -0.00014 0.00000 0.01321 0.01267 -2.57799 D59 -1.70352 -0.00004 0.00000 -0.03747 -0.03683 -1.74035 D60 2.68559 -0.00003 0.00000 0.01571 0.01638 2.70198 D61 0.07288 -0.00011 0.00000 0.00398 0.00406 0.07693 D62 1.89583 0.00026 0.00000 0.04721 0.04533 1.94116 D63 -1.24305 0.00016 0.00000 0.03365 0.03184 -1.21121 D64 -0.02881 0.00001 0.00000 0.02779 0.02835 -0.00046 D65 3.11550 -0.00009 0.00000 0.01423 0.01486 3.13036 D66 -2.72050 0.00005 0.00000 0.04197 0.04259 -2.67790 D67 0.42381 -0.00005 0.00000 0.02841 0.02910 0.45291 D68 0.07435 -0.00036 0.00000 0.05709 0.05700 0.13135 D69 -2.08684 -0.00019 0.00000 0.06090 0.06140 -2.02544 D70 2.17095 -0.00038 0.00000 0.06046 0.06079 2.23174 D71 -2.00732 -0.00035 0.00000 0.07123 0.07083 -1.93650 D72 2.11468 -0.00018 0.00000 0.07504 0.07523 2.18991 D73 0.08928 -0.00037 0.00000 0.07460 0.07462 0.16390 D74 2.24413 -0.00034 0.00000 0.06212 0.06149 2.30563 D75 0.08294 -0.00017 0.00000 0.06593 0.06590 0.14884 D76 -1.94245 -0.00036 0.00000 0.06549 0.06529 -1.87716 D77 -1.97782 -0.00021 0.00000 -0.08520 -0.08271 -2.06053 D78 1.17468 -0.00029 0.00000 -0.12571 -0.12375 1.05093 D79 -0.00847 0.00008 0.00000 -0.07003 -0.07064 -0.07911 D80 -3.13915 0.00000 0.00000 -0.11054 -0.11168 3.03235 D81 2.64487 0.00007 0.00000 -0.06797 -0.06764 2.57723 D82 -0.48581 -0.00002 0.00000 -0.10847 -0.10868 -0.59450 D83 -0.00961 -0.00006 0.00000 0.08755 0.08790 0.07829 D84 3.12338 0.00000 0.00000 0.11951 0.12028 -3.03953 D85 0.02345 0.00001 0.00000 -0.07195 -0.07256 -0.04911 D86 -3.12028 0.00008 0.00000 -0.06127 -0.06189 3.10101 Item Value Threshold Converged? Maximum Force 0.005631 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.348611 0.001800 NO RMS Displacement 0.080069 0.001200 NO Predicted change in Energy=-3.513658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857357 0.702001 -0.674578 2 6 0 1.248027 0.867950 0.586978 3 6 0 1.028641 0.499933 -1.779618 4 6 0 -0.332927 0.461251 -1.568045 5 6 0 0.573069 -1.193293 0.692921 6 6 0 -0.928881 1.370608 -0.543138 7 6 0 -0.207266 -1.386858 -0.454923 8 6 0 -0.081586 1.517212 0.710233 9 6 0 -1.626423 -1.462488 -0.012001 10 8 0 -1.668399 -1.418750 1.395959 11 6 0 -0.352219 -1.214575 1.856607 12 8 0 -0.215202 -1.107415 3.064834 13 8 0 -2.704612 -1.523677 -0.580729 14 1 0 2.948306 0.610267 -0.768832 15 1 0 1.858318 0.866054 1.504956 16 1 0 1.454416 0.201973 -2.748742 17 1 0 -1.018768 0.107375 -2.353986 18 1 0 1.623303 -1.473516 0.795379 19 1 0 -1.029394 2.381540 -1.030067 20 1 0 -1.962807 1.031333 -0.265971 21 1 0 0.117255 -1.901797 -1.363185 22 1 0 -0.634237 1.105919 1.598092 23 1 0 0.077357 2.611898 0.917791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410796 0.000000 3 C 1.395964 2.405066 0.000000 4 C 2.377728 2.703506 1.378451 0.000000 5 C 2.666756 2.171524 3.031173 2.944539 0.000000 6 C 2.868350 2.503747 2.473631 1.494164 3.218272 7 C 2.945207 2.878818 2.615772 2.161096 1.401405 8 C 2.518287 1.484790 2.909780 2.523643 2.788496 9 C 4.154606 3.748624 3.744988 2.791984 2.325327 10 O 4.606046 3.793282 4.586900 3.755423 2.359930 11 C 3.868124 2.917131 4.250699 3.812742 1.486867 12 O 4.642487 3.490398 5.253515 4.892661 2.500943 13 O 5.076811 4.765162 4.412426 3.246478 3.531930 14 H 1.098849 2.189880 2.172320 3.380450 3.321341 15 H 2.185700 1.102335 3.407467 3.795886 2.559722 16 H 2.171300 3.407807 1.099666 2.157746 3.816882 17 H 3.383207 3.790265 2.162380 1.101504 3.675503 18 H 2.635987 2.380489 3.298292 3.627111 1.091795 19 H 3.358654 3.176859 2.887522 2.112344 4.279720 20 H 3.856044 3.326210 3.394448 2.162614 3.507007 21 H 3.206540 3.571174 2.602373 2.414255 2.222007 22 H 3.396501 2.149859 3.813307 3.245120 2.750144 23 H 3.058063 2.126325 3.555468 3.312551 3.843927 6 7 8 9 10 6 C 0.000000 7 C 2.851688 0.000000 8 C 1.519980 3.131614 0.000000 9 C 2.965654 1.488593 3.433185 0.000000 10 O 3.476708 2.358323 3.407061 1.409264 0.000000 11 C 3.574141 2.322469 2.974908 2.275248 1.409331 12 O 4.434793 3.530841 3.528550 3.403606 2.234693 13 O 3.395808 2.504253 4.218276 1.220527 2.234288 14 H 3.957478 3.747623 3.491480 5.079100 5.487914 15 H 3.495388 3.630891 2.195180 4.457206 4.203563 16 H 3.451159 3.247642 4.006703 4.444295 5.436659 17 H 2.209753 2.549060 3.500770 2.884200 4.100386 18 H 4.048989 2.218502 3.443596 3.348538 3.346491 19 H 1.126583 3.899680 2.161955 4.021126 4.553695 20 H 1.122912 2.994207 2.174407 2.529190 2.975163 21 H 3.532069 1.093351 4.003526 2.249245 3.321862 22 H 2.177554 3.257470 1.123779 3.189600 2.735745 23 H 2.165093 4.237381 1.125469 4.513093 4.418420 11 12 13 14 15 11 C 0.000000 12 O 1.220684 0.000000 13 O 3.401456 4.434023 0.000000 14 H 4.595263 5.258822 6.045211 0.000000 15 H 3.056002 3.259951 5.557087 2.534485 0.000000 16 H 5.145851 6.188682 4.997566 2.513654 4.324129 17 H 4.463287 5.611153 2.940551 4.301545 4.872849 18 H 2.257420 2.943562 4.541700 2.923104 2.456078 19 H 4.660847 5.440950 4.273053 4.362081 4.130608 20 H 3.484743 4.326965 2.679071 4.954715 4.214795 21 H 3.325618 4.510977 2.952650 3.831262 4.349544 22 H 2.351820 2.688079 3.993556 4.322339 2.505800 23 H 3.963308 4.304495 5.204603 3.885045 2.562139 16 17 18 19 20 16 H 0.000000 17 H 2.506276 0.000000 18 H 3.923848 4.404346 0.000000 19 H 3.724737 2.631483 5.022998 0.000000 20 H 4.304580 2.470773 4.501214 1.810570 0.000000 21 H 2.851950 2.511774 2.666647 4.446656 3.759493 22 H 4.906583 4.094372 3.520556 2.947979 2.290283 23 H 4.598641 4.263643 4.369845 2.252135 2.839322 21 22 23 21 H 0.000000 22 H 4.287220 0.000000 23 H 5.057459 1.799208 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276713 -0.830098 -0.661280 2 6 0 1.305205 -1.430098 0.167284 3 6 0 2.345791 0.563965 -0.684326 4 6 0 1.451678 1.268418 0.093129 5 6 0 -0.360452 -0.751647 -1.049601 6 6 0 1.070423 0.719443 1.429466 7 6 0 -0.234745 0.643014 -1.104863 8 6 0 0.891790 -0.789955 1.441610 9 6 0 -1.317602 1.214172 -0.258042 10 8 0 -2.136205 0.164959 0.205709 11 6 0 -1.560322 -1.047820 -0.222941 12 8 0 -2.126143 -2.068586 0.134763 13 8 0 -1.614200 2.335763 0.121100 14 1 0 2.875758 -1.431829 -1.358801 15 1 0 1.103354 -2.511451 0.096058 16 1 0 2.966873 1.079123 -1.431410 17 1 0 1.322127 2.354711 -0.035305 18 1 0 -0.011343 -1.446535 -1.815936 19 1 0 1.904289 0.989022 2.137409 20 1 0 0.138050 1.216040 1.810260 21 1 0 0.165406 1.210912 -1.949130 22 1 0 -0.175876 -1.048779 1.678207 23 1 0 1.512882 -1.224665 2.273448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2311007 0.8709955 0.6700711 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 470.2588951174 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 -0.017650 0.000222 0.017780 Ang= -2.87 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) = -0.479672990757E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 -0.006305366 0.007517425 0.016588233 2 6 0.010695146 -0.003684020 -0.011889244 3 6 0.018449749 -0.003212485 -0.001518045 4 6 -0.019550333 0.003212177 0.004535746 5 6 0.007581490 0.001664859 0.001252226 6 6 -0.001682685 -0.000863897 -0.001698138 7 6 -0.007289306 -0.003733708 -0.008203874 8 6 -0.000843000 0.001064391 -0.002319355 9 6 -0.001823818 -0.000832595 -0.000606464 10 8 0.000043870 0.003051752 -0.000096645 11 6 0.001490983 0.000112448 0.003379150 12 8 -0.000257995 -0.000291285 -0.000556991 13 8 -0.000014972 -0.001730624 0.000079342 14 1 -0.000608043 -0.000887293 0.001193783 15 1 0.001055932 -0.000268581 -0.000986372 16 1 0.001175785 0.000208411 -0.000417212 17 1 -0.001018137 0.000074325 -0.000512133 18 1 0.000319171 -0.002100171 0.002488142 19 1 -0.001594237 -0.000279783 -0.000188613 20 1 -0.000003335 -0.000623316 -0.000817297 21 1 -0.000549944 0.000425517 -0.000695527 22 1 -0.000011333 0.001048061 0.000765796 23 1 0.000740377 0.000128392 0.000223493 ------------------------------------------------------------------- Cartesian Forces: Max 0.019550333 RMS 0.004923936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018178524 RMS 0.002388234 Search for a saddle point. Step number 25 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 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08749 0.00134 0.00251 0.00851 0.00893 Eigenvalues --- 0.01023 0.01104 0.01507 0.01748 0.02150 Eigenvalues --- 0.02217 0.02626 0.02994 0.03128 0.03423 Eigenvalues --- 0.03618 0.03672 0.03698 0.03754 0.03948 Eigenvalues --- 0.04198 0.04310 0.04477 0.04600 0.05862 Eigenvalues --- 0.06001 0.06383 0.06437 0.06900 0.07708 Eigenvalues --- 0.08196 0.09414 0.09582 0.10200 0.11677 Eigenvalues --- 0.13001 0.13959 0.16395 0.17010 0.21401 Eigenvalues --- 0.27604 0.28892 0.29618 0.31898 0.32096 Eigenvalues --- 0.32920 0.33001 0.33051 0.33489 0.34188 Eigenvalues --- 0.34891 0.35106 0.35738 0.37625 0.38005 Eigenvalues --- 0.40233 0.42615 0.44847 0.50301 0.55781 Eigenvalues --- 0.71136 1.22796 1.24440 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D5 1 -0.59738 -0.55954 0.15195 -0.13372 -0.11913 D32 D66 D58 R7 D35 1 0.11823 0.11674 0.11608 0.11029 -0.10600 RFO step: Lambda0=3.139675947D-06 Lambda=-3.99951452D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03100975 RMS(Int)= 0.00069039 Iteration 2 RMS(Cart)= 0.00085971 RMS(Int)= 0.00022892 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00022892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66602 -0.01579 0.00000 -0.04043 -0.04039 2.62563 R2 2.63799 0.00260 0.00000 0.00249 0.00255 2.64054 R3 2.07652 -0.00063 0.00000 0.00154 0.00154 2.07807 R4 4.10359 0.00165 0.00000 0.02664 0.02671 4.13029 R5 2.80585 0.00439 0.00000 0.01325 0.01316 2.81900 R6 2.08311 -0.00024 0.00000 -0.00013 -0.00013 2.08298 R7 2.60490 0.01818 0.00000 0.03962 0.03964 2.64454 R8 2.07807 0.00077 0.00000 -0.00071 -0.00071 2.07736 R9 2.82356 -0.00246 0.00000 -0.00887 -0.00893 2.81463 R10 4.08388 0.00018 0.00000 -0.01066 -0.01065 4.07323 R11 2.08154 0.00098 0.00000 0.00134 0.00134 2.08288 R12 2.64827 0.00898 0.00000 0.01259 0.01247 2.66074 R13 2.80977 0.00096 0.00000 0.00162 0.00163 2.81140 R14 2.06319 0.00108 0.00000 0.00228 0.00228 2.06547 R15 2.87235 0.00284 0.00000 0.00362 0.00343 2.87578 R16 2.12893 -0.00003 0.00000 0.00001 0.00001 2.12895 R17 2.12200 -0.00001 0.00000 0.00134 0.00134 2.12334 R18 2.81303 0.00075 0.00000 0.00102 0.00087 2.81390 R19 2.06613 0.00021 0.00000 -0.00053 -0.00053 2.06560 R20 2.12363 0.00023 0.00000 0.00081 0.00081 2.12444 R21 2.12683 0.00027 0.00000 0.00080 0.00080 2.12763 R22 2.66312 0.00160 0.00000 -0.00007 0.00008 2.66320 R23 2.30646 0.00006 0.00000 0.00006 0.00006 2.30652 R24 2.66325 0.00172 0.00000 0.00203 0.00228 2.66553 R25 2.30676 -0.00061 0.00000 -0.00037 -0.00037 2.30638 A1 2.05837 0.00374 0.00000 0.01126 0.01098 2.06935 A2 2.11218 -0.00294 0.00000 -0.00828 -0.00843 2.10375 A3 2.10528 -0.00086 0.00000 -0.00705 -0.00718 2.09811 A4 1.63706 0.00136 0.00000 -0.01443 -0.01452 1.62255 A5 2.10881 0.00056 0.00000 -0.01012 -0.01007 2.09875 A6 2.10058 -0.00185 0.00000 -0.00289 -0.00281 2.09777 A7 1.70387 -0.00086 0.00000 0.00755 0.00744 1.71131 A8 1.70098 0.00003 0.00000 0.01071 0.01066 1.71164 A9 2.01241 0.00106 0.00000 0.01174 0.01161 2.02402 A10 2.05889 -0.00288 0.00000 -0.00391 -0.00408 2.05481 A11 2.10249 0.00056 0.00000 0.00127 0.00124 2.10373 A12 2.10610 0.00242 0.00000 0.00625 0.00625 2.11235 A13 2.07393 -0.00219 0.00000 0.00300 0.00297 2.07690 A14 1.61643 -0.00204 0.00000 -0.00560 -0.00564 1.61079 A15 2.11124 0.00276 0.00000 -0.00024 -0.00021 2.11103 A16 1.76231 0.00260 0.00000 0.00864 0.00863 1.77094 A17 2.02263 -0.00042 0.00000 -0.00123 -0.00124 2.02138 A18 1.70014 -0.00073 0.00000 -0.00649 -0.00643 1.69371 A19 1.83819 0.00031 0.00000 0.02505 0.02471 1.86291 A20 1.81852 0.00036 0.00000 -0.05511 -0.05486 1.76365 A21 1.51999 -0.00019 0.00000 0.03525 0.03391 1.55390 A22 1.86768 -0.00125 0.00000 0.00094 0.00093 1.86861 A23 2.18590 0.00182 0.00000 0.02266 0.02185 2.20774 A24 2.11940 -0.00073 0.00000 -0.02933 -0.02866 2.09074 A25 1.98448 -0.00177 0.00000 -0.00284 -0.00308 1.98140 A26 1.86005 0.00092 0.00000 0.00484 0.00486 1.86491 A27 1.93122 -0.00059 0.00000 -0.00778 -0.00764 1.92358 A28 1.89609 0.00017 0.00000 0.00716 0.00731 1.90340 A29 1.91651 0.00195 0.00000 0.00940 0.00938 1.92589 A30 1.87094 -0.00066 0.00000 -0.01130 -0.01136 1.85957 A31 1.91361 -0.00139 0.00000 -0.02459 -0.02448 1.88913 A32 1.71254 -0.00020 0.00000 0.00628 0.00633 1.71887 A33 1.56294 0.00166 0.00000 0.01411 0.01393 1.57687 A34 1.86937 0.00029 0.00000 -0.00147 -0.00197 1.86740 A35 2.18976 -0.00060 0.00000 -0.00240 -0.00216 2.18760 A36 2.10159 0.00021 0.00000 0.00617 0.00637 2.10796 A37 1.96986 0.00248 0.00000 0.01044 0.01019 1.98005 A38 1.92402 -0.00026 0.00000 -0.00192 -0.00193 1.92210 A39 1.89037 -0.00161 0.00000 -0.01277 -0.01270 1.87767 A40 1.91989 -0.00108 0.00000 0.00010 0.00014 1.92003 A41 1.90139 0.00024 0.00000 0.00787 0.00802 1.90941 A42 1.85431 0.00008 0.00000 -0.00471 -0.00480 1.84951 A43 1.90084 -0.00121 0.00000 0.00276 0.00197 1.90282 A44 2.35474 0.00072 0.00000 -0.00240 -0.00203 2.35271 A45 2.02727 0.00047 0.00000 -0.00010 0.00027 2.02754 A46 1.87888 0.00266 0.00000 0.00491 0.00433 1.88321 A47 1.90439 -0.00041 0.00000 -0.00128 -0.00180 1.90258 A48 2.35117 0.00046 0.00000 0.00352 0.00378 2.35495 A49 2.02758 -0.00005 0.00000 -0.00221 -0.00195 2.02563 D1 1.20621 -0.00037 0.00000 -0.02404 -0.02397 1.18224 D2 -0.56028 -0.00031 0.00000 -0.02210 -0.02203 -0.58232 D3 2.96780 0.00016 0.00000 -0.02080 -0.02078 2.94702 D4 -1.80616 0.00020 0.00000 0.01204 0.01209 -1.79407 D5 2.71054 0.00026 0.00000 0.01398 0.01403 2.72456 D6 -0.04457 0.00073 0.00000 0.01528 0.01528 -0.02928 D7 -0.01144 0.00088 0.00000 0.02260 0.02269 0.01125 D8 -2.96484 0.00000 0.00000 0.00050 0.00057 -2.96427 D9 3.00146 0.00015 0.00000 -0.01343 -0.01336 2.98811 D10 0.04806 -0.00073 0.00000 -0.03553 -0.03548 0.01258 D11 -0.99293 -0.00246 0.00000 -0.01780 -0.01834 -1.01127 D12 -2.95586 -0.00135 0.00000 -0.00644 -0.00621 -2.96208 D13 1.20293 -0.00057 0.00000 0.01989 0.02033 1.22326 D14 1.13296 -0.00176 0.00000 -0.02980 -0.03035 1.10262 D15 -0.82997 -0.00065 0.00000 -0.01844 -0.01822 -0.84819 D16 -2.95437 0.00013 0.00000 0.00789 0.00833 -2.94604 D17 -3.10995 -0.00085 0.00000 -0.01374 -0.01426 -3.12421 D18 1.21030 0.00027 0.00000 -0.00238 -0.00213 1.20817 D19 -0.91410 0.00105 0.00000 0.02395 0.02441 -0.88968 D20 0.46551 0.00149 0.00000 0.03483 0.03482 0.50034 D21 2.62001 0.00168 0.00000 0.04104 0.04095 2.66095 D22 -1.64119 0.00072 0.00000 0.02707 0.02707 -1.61412 D23 -1.26363 0.00028 0.00000 0.04957 0.04971 -1.21391 D24 0.89087 0.00048 0.00000 0.05578 0.05583 0.94670 D25 2.91286 -0.00049 0.00000 0.04181 0.04196 2.95481 D26 -3.04412 0.00044 0.00000 0.03080 0.03083 -3.01329 D27 -0.88962 0.00063 0.00000 0.03702 0.03695 -0.85267 D28 1.13237 -0.00034 0.00000 0.02304 0.02308 1.15544 D29 0.64049 -0.00041 0.00000 -0.02720 -0.02724 0.61324 D30 -1.17539 -0.00183 0.00000 -0.03450 -0.03451 -1.20989 D31 -2.92511 -0.00014 0.00000 -0.02336 -0.02344 -2.94855 D32 -2.68970 0.00026 0.00000 -0.00561 -0.00558 -2.69528 D33 1.77761 -0.00116 0.00000 -0.01291 -0.01284 1.76477 D34 0.02788 0.00053 0.00000 -0.00178 -0.00177 0.02611 D35 -0.68626 0.00200 0.00000 0.04234 0.04222 -0.64403 D36 1.40216 0.00178 0.00000 0.05282 0.05277 1.45493 D37 -2.85260 0.00121 0.00000 0.03812 0.03810 -2.81450 D38 1.04498 0.00051 0.00000 0.04169 0.04154 1.08653 D39 3.13340 0.00028 0.00000 0.05218 0.05209 -3.09770 D40 -1.12137 -0.00028 0.00000 0.03748 0.03742 -1.08395 D41 2.85828 0.00095 0.00000 0.03853 0.03843 2.89672 D42 -1.33648 0.00073 0.00000 0.04901 0.04898 -1.28751 D43 0.69193 0.00016 0.00000 0.03431 0.03431 0.72624 D44 1.07993 -0.00284 0.00000 -0.01896 -0.01889 1.06104 D45 3.02589 -0.00302 0.00000 -0.02505 -0.02547 3.00042 D46 -1.15103 -0.00255 0.00000 -0.01606 -0.01610 -1.16713 D47 -1.01506 -0.00050 0.00000 -0.02208 -0.02195 -1.03701 D48 0.93090 -0.00068 0.00000 -0.02817 -0.02853 0.90237 D49 3.03716 -0.00021 0.00000 -0.01917 -0.01915 3.01801 D50 -3.07936 -0.00050 0.00000 -0.02109 -0.02092 -3.10028 D51 -1.13339 -0.00068 0.00000 -0.02718 -0.02750 -1.16089 D52 0.97286 -0.00021 0.00000 -0.01818 -0.01812 0.95474 D53 -0.04010 -0.00129 0.00000 0.01360 0.01370 -0.02641 D54 -1.88096 -0.00061 0.00000 0.01739 0.01748 -1.86348 D55 1.77718 -0.00054 0.00000 0.01098 0.01114 1.78832 D56 1.88792 -0.00126 0.00000 -0.03711 -0.03709 1.85083 D57 0.04706 -0.00058 0.00000 -0.03332 -0.03331 0.01375 D58 -2.57799 -0.00051 0.00000 -0.03973 -0.03965 -2.61764 D59 -1.74035 -0.00195 0.00000 -0.05856 -0.05874 -1.79909 D60 2.70198 -0.00127 0.00000 -0.05477 -0.05496 2.64701 D61 0.07693 -0.00120 0.00000 -0.06118 -0.06130 0.01563 D62 1.94116 0.00002 0.00000 -0.00112 -0.00108 1.94008 D63 -1.21121 0.00010 0.00000 0.00268 0.00261 -1.20860 D64 -0.00046 0.00001 0.00000 -0.00594 -0.00589 -0.00635 D65 3.13036 0.00008 0.00000 -0.00215 -0.00221 3.12815 D66 -2.67790 -0.00021 0.00000 -0.00264 -0.00231 -2.68022 D67 0.45291 -0.00013 0.00000 0.00116 0.00138 0.45429 D68 0.13135 0.00062 0.00000 -0.03714 -0.03723 0.09411 D69 -2.02544 -0.00002 0.00000 -0.04220 -0.04219 -2.06763 D70 2.23174 0.00035 0.00000 -0.04110 -0.04110 2.19064 D71 -1.93650 0.00045 0.00000 -0.04635 -0.04643 -1.98292 D72 2.18991 -0.00019 0.00000 -0.05141 -0.05139 2.13852 D73 0.16390 0.00018 0.00000 -0.05031 -0.05029 0.11361 D74 2.30563 0.00005 0.00000 -0.04216 -0.04229 2.26333 D75 0.14884 -0.00059 0.00000 -0.04722 -0.04725 0.10159 D76 -1.87716 -0.00022 0.00000 -0.04612 -0.04616 -1.92332 D77 -2.06053 0.00257 0.00000 0.08689 0.08684 -1.97369 D78 1.05093 0.00194 0.00000 0.09861 0.09856 1.14949 D79 -0.07911 0.00106 0.00000 0.06226 0.06222 -0.01689 D80 3.03235 0.00044 0.00000 0.07398 0.07394 3.10629 D81 2.57723 0.00071 0.00000 0.06541 0.06534 2.64257 D82 -0.59450 0.00008 0.00000 0.07713 0.07706 -0.51744 D83 0.07829 -0.00093 0.00000 -0.06526 -0.06544 0.01286 D84 -3.03953 -0.00044 0.00000 -0.07444 -0.07465 -3.11417 D85 -0.04911 0.00058 0.00000 0.04482 0.04484 -0.00427 D86 3.10101 0.00052 0.00000 0.04178 0.04190 -3.14028 Item Value Threshold Converged? Maximum Force 0.018179 0.000450 NO RMS Force 0.002388 0.000300 NO Maximum Displacement 0.139393 0.001800 NO RMS Displacement 0.031050 0.001200 NO Predicted change in Energy=-2.281757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859469 0.713667 -0.643038 2 6 0 1.256450 0.868227 0.599126 3 6 0 1.045934 0.498581 -1.758560 4 6 0 -0.338656 0.465179 -1.558068 5 6 0 0.576061 -1.208115 0.653640 6 6 0 -0.941250 1.359551 -0.530739 7 6 0 -0.225682 -1.402167 -0.487426 8 6 0 -0.076851 1.527970 0.710353 9 6 0 -1.637744 -1.473293 -0.020205 10 8 0 -1.664333 -1.344986 1.382995 11 6 0 -0.336353 -1.178444 1.828357 12 8 0 -0.186569 -1.053486 3.033154 13 8 0 -2.720449 -1.596195 -0.570120 14 1 0 2.950684 0.604833 -0.724712 15 1 0 1.866616 0.855268 1.517014 16 1 0 1.486016 0.207800 -2.723036 17 1 0 -1.018795 0.123047 -2.355084 18 1 0 1.614252 -1.525552 0.780292 19 1 0 -1.085828 2.365196 -1.017544 20 1 0 -1.964241 0.991224 -0.247279 21 1 0 0.087760 -1.914494 -1.400703 22 1 0 -0.623705 1.145050 1.614876 23 1 0 0.100542 2.624085 0.896646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389422 0.000000 3 C 1.397315 2.395754 0.000000 4 C 2.393904 2.712987 1.399429 0.000000 5 C 2.649860 2.185657 2.992039 2.920320 0.000000 6 C 2.876422 2.519500 2.489521 1.489438 3.209033 7 C 2.974697 2.920958 2.616415 2.155462 1.408006 8 C 2.498818 1.491752 2.901003 2.518690 2.813480 9 C 4.171476 3.773943 3.756633 2.794696 2.329231 10 O 4.556319 3.747497 4.540226 3.699185 2.360097 11 C 3.809135 2.869998 4.193936 3.764224 1.487729 12 O 4.563276 3.420493 5.185411 4.838263 2.503518 13 O 5.129954 4.822472 4.470584 3.301249 3.537679 14 H 1.099666 2.166184 2.169839 3.396136 3.290208 15 H 2.164700 1.102265 3.395604 3.804145 2.582343 16 H 2.172960 3.394941 1.099290 2.180096 3.772900 17 H 3.400637 3.802550 2.181736 1.102215 3.656225 18 H 2.664602 2.427142 3.296342 3.639339 1.093000 19 H 3.397437 3.215713 2.928783 2.111990 4.280571 20 H 3.854143 3.332324 3.404089 2.153467 3.478776 21 H 3.258871 3.620592 2.620895 2.422692 2.226597 22 H 3.383847 2.154846 3.819121 3.257462 2.810836 23 H 3.018965 2.123130 3.530106 3.298392 3.869228 6 7 8 9 10 6 C 0.000000 7 C 2.853243 0.000000 8 C 1.521795 3.168995 0.000000 9 C 2.961546 1.489051 3.460879 0.000000 10 O 3.391128 2.360394 3.350586 1.409305 0.000000 11 C 3.517479 2.329195 2.939720 2.279855 1.410538 12 O 4.369625 3.538021 3.474386 3.406633 2.234230 13 O 3.450150 2.503667 4.288197 1.220558 2.234535 14 H 3.969178 3.764791 3.475279 5.086119 5.435311 15 H 3.511652 3.673078 2.209138 4.479484 4.162533 16 H 3.467609 3.243432 3.996693 4.459735 5.403270 17 H 2.205264 2.538396 3.501139 2.895352 4.067564 18 H 4.071021 2.237787 3.491235 3.349479 3.338409 19 H 1.126590 3.900500 2.169011 4.004160 4.456760 20 H 1.123622 2.967925 2.183437 2.496399 2.864545 21 H 3.540490 1.093069 4.041561 2.253397 3.338135 22 H 2.179567 3.326622 1.124206 3.249229 2.708682 23 H 2.172971 4.269986 1.125895 4.544310 4.370909 11 12 13 14 15 11 C 0.000000 12 O 1.220486 0.000000 13 O 3.407510 4.438318 0.000000 14 H 4.528007 5.168552 6.085242 0.000000 15 H 3.014298 3.187097 5.604192 2.502650 0.000000 16 H 5.094887 6.125528 5.058042 2.509220 4.306053 17 H 4.434049 5.577629 3.006247 4.318216 4.884146 18 H 2.241380 2.922531 4.540731 2.930807 2.504945 19 H 4.606328 5.376263 4.308689 4.413396 4.173822 20 H 3.415516 4.254668 2.714925 4.953153 4.219796 21 H 3.338933 4.525006 2.945712 3.873022 4.398748 22 H 2.350909 2.652576 4.084724 4.306015 2.509033 23 H 3.939313 4.262819 5.283953 3.850908 2.575380 16 17 18 19 20 16 H 0.000000 17 H 2.533110 0.000000 18 H 3.910788 4.413774 0.000000 19 H 3.765295 2.611655 5.065627 0.000000 20 H 4.318263 2.467882 4.493960 1.803529 0.000000 21 H 2.864928 2.507365 2.690389 4.454197 3.739558 22 H 4.913943 4.118395 3.582889 2.938018 2.299636 23 H 4.567282 4.252276 4.418636 2.266852 2.870214 21 22 23 21 H 0.000000 22 H 4.354390 0.000000 23 H 5.086912 1.796645 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302389 -0.731177 -0.655345 2 6 0 1.368822 -1.380616 0.142887 3 6 0 2.307188 0.665977 -0.675993 4 6 0 1.373170 1.332310 0.125264 5 6 0 -0.311734 -0.720753 -1.088944 6 6 0 1.004201 0.746013 1.443803 7 6 0 -0.273450 0.686620 -1.106702 8 6 0 0.932346 -0.774053 1.433970 9 6 0 -1.391528 1.163297 -0.246496 10 8 0 -2.093708 0.048484 0.253777 11 6 0 -1.463874 -1.115377 -0.234437 12 8 0 -1.957516 -2.176978 0.110394 13 8 0 -1.795491 2.258382 0.110386 14 1 0 2.915197 -1.297296 -1.371752 15 1 0 1.215602 -2.467704 0.044149 16 1 0 2.912447 1.211569 -1.413848 17 1 0 1.205182 2.416361 0.018063 18 1 0 0.030655 -1.390421 -1.882016 19 1 0 1.793411 1.072209 2.178614 20 1 0 0.032609 1.180718 1.803757 21 1 0 0.096369 1.298675 -1.933397 22 1 0 -0.109663 -1.111553 1.687248 23 1 0 1.596734 -1.185129 2.244677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205105 0.8804309 0.6751009 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 470.5114183003 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.006948 0.000626 -0.026985 Ang= -3.19 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) = -0.499630555644E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 0.002124062 -0.000227749 -0.004141481 2 6 -0.004025969 0.000600151 0.003723944 3 6 -0.004401322 0.000262719 0.001252368 4 6 0.005319267 -0.000113830 -0.001416218 5 6 0.002350790 -0.000077032 0.002199986 6 6 0.000075796 0.000022596 0.000143265 7 6 -0.001087568 -0.000967343 -0.000855891 8 6 0.001319986 -0.000232987 0.000263559 9 6 -0.000268570 0.000861748 0.000142205 10 8 0.000059895 0.000727998 -0.000349778 11 6 -0.000308985 -0.000520246 -0.000109029 12 8 -0.000029884 -0.000107345 -0.000000193 13 8 0.000108456 -0.000868606 0.000150583 14 1 0.000242687 -0.000207565 -0.000200742 15 1 -0.000567134 -0.000109480 0.000334637 16 1 -0.000312600 -0.000040739 0.000207876 17 1 0.000602161 0.000253752 -0.000452926 18 1 -0.000191267 0.000220545 -0.000850666 19 1 -0.000537831 0.000051101 0.000260788 20 1 0.000361676 -0.000451195 0.000623721 21 1 -0.000822069 0.000171261 -0.000386371 22 1 -0.000087130 0.000727382 0.000122848 23 1 0.000075551 0.000024864 -0.000662486 ------------------------------------------------------------------- Cartesian Forces: Max 0.005319267 RMS 0.001353292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004231878 RMS 0.000583169 Search for a saddle point. Step number 26 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 8 9 11 18 19 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08724 0.00015 0.00341 0.00614 0.00930 Eigenvalues --- 0.01054 0.01152 0.01513 0.01737 0.02139 Eigenvalues --- 0.02283 0.02609 0.03048 0.03147 0.03509 Eigenvalues --- 0.03617 0.03668 0.03705 0.03791 0.03954 Eigenvalues --- 0.04195 0.04316 0.04474 0.04582 0.05918 Eigenvalues --- 0.06032 0.06415 0.06433 0.06856 0.07704 Eigenvalues --- 0.08260 0.09458 0.09522 0.10183 0.11568 Eigenvalues --- 0.13015 0.13950 0.16399 0.17012 0.21468 Eigenvalues --- 0.27649 0.29025 0.29624 0.31834 0.32109 Eigenvalues --- 0.32921 0.33008 0.33056 0.33577 0.34168 Eigenvalues --- 0.34852 0.35127 0.35722 0.37646 0.38032 Eigenvalues --- 0.40263 0.42973 0.45477 0.50136 0.55792 Eigenvalues --- 0.71059 1.22788 1.24430 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D66 1 0.58995 0.56150 -0.14980 0.14176 -0.12348 D5 D32 D58 R7 D2 1 0.11894 -0.11847 -0.11344 -0.11149 0.10662 RFO step: Lambda0=8.706062496D-08 Lambda=-1.77982121D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05906243 RMS(Int)= 0.00263990 Iteration 2 RMS(Cart)= 0.00319003 RMS(Int)= 0.00066174 Iteration 3 RMS(Cart)= 0.00000803 RMS(Int)= 0.00066171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62563 0.00407 0.00000 0.02570 0.02596 2.65158 R2 2.64054 -0.00027 0.00000 -0.00266 -0.00225 2.63829 R3 2.07807 0.00028 0.00000 -0.00019 -0.00019 2.07788 R4 4.13029 -0.00009 0.00000 -0.07565 -0.07557 4.05472 R5 2.81900 -0.00157 0.00000 -0.01693 -0.01692 2.80208 R6 2.08298 -0.00003 0.00000 0.00081 0.00081 2.08379 R7 2.64454 -0.00423 0.00000 -0.03474 -0.03461 2.60993 R8 2.07736 -0.00030 0.00000 0.00073 0.00073 2.07809 R9 2.81463 0.00089 0.00000 0.00758 0.00742 2.82205 R10 4.07323 0.00033 0.00000 0.04936 0.04916 4.12239 R11 2.08288 -0.00012 0.00000 0.00039 0.00039 2.08328 R12 2.66074 0.00160 0.00000 0.01786 0.01789 2.67863 R13 2.81140 0.00000 0.00000 0.00196 0.00210 2.81351 R14 2.06547 -0.00034 0.00000 -0.00401 -0.00401 2.06146 R15 2.87578 -0.00032 0.00000 -0.00043 -0.00061 2.87516 R16 2.12895 0.00000 0.00000 -0.00099 -0.00099 2.12796 R17 2.12334 -0.00002 0.00000 0.00157 0.00157 2.12491 R18 2.81390 0.00010 0.00000 -0.00403 -0.00403 2.80987 R19 2.06560 0.00001 0.00000 -0.00408 -0.00408 2.06152 R20 2.12444 -0.00011 0.00000 0.00023 0.00023 2.12467 R21 2.12763 -0.00007 0.00000 0.00101 0.00101 2.12864 R22 2.66320 -0.00016 0.00000 0.00041 0.00017 2.66337 R23 2.30652 -0.00008 0.00000 0.00000 0.00000 2.30652 R24 2.66553 0.00001 0.00000 -0.00504 -0.00519 2.66034 R25 2.30638 -0.00001 0.00000 0.00043 0.00043 2.30681 A1 2.06935 -0.00088 0.00000 -0.02013 -0.02076 2.04860 A2 2.10375 0.00066 0.00000 0.01066 0.01085 2.11460 A3 2.09811 0.00023 0.00000 0.00624 0.00647 2.10458 A4 1.62255 -0.00051 0.00000 0.00045 0.00094 1.62349 A5 2.09875 -0.00035 0.00000 -0.00593 -0.00767 2.09107 A6 2.09777 0.00051 0.00000 -0.00073 -0.00066 2.09711 A7 1.71131 0.00081 0.00000 0.05590 0.05580 1.76710 A8 1.71164 -0.00019 0.00000 -0.01966 -0.01982 1.69183 A9 2.02402 -0.00020 0.00000 -0.00693 -0.00609 2.01794 A10 2.05481 0.00092 0.00000 0.01263 0.01193 2.06674 A11 2.10373 -0.00021 0.00000 -0.00554 -0.00520 2.09853 A12 2.11235 -0.00070 0.00000 -0.00871 -0.00839 2.10396 A13 2.07690 0.00012 0.00000 0.02397 0.02286 2.09976 A14 1.61079 0.00055 0.00000 0.00124 0.00209 1.61288 A15 2.11103 -0.00040 0.00000 -0.01223 -0.01216 2.09887 A16 1.77094 -0.00031 0.00000 -0.04130 -0.04176 1.72919 A17 2.02138 0.00022 0.00000 -0.00290 -0.00205 2.01933 A18 1.69371 -0.00013 0.00000 0.01722 0.01710 1.71081 A19 1.86291 -0.00011 0.00000 0.01857 0.01811 1.88101 A20 1.76365 -0.00008 0.00000 -0.04787 -0.04749 1.71616 A21 1.55390 0.00029 0.00000 0.02942 0.02993 1.58383 A22 1.86861 -0.00020 0.00000 -0.00692 -0.00749 1.86112 A23 2.20774 -0.00025 0.00000 -0.01818 -0.01809 2.18965 A24 2.09074 0.00040 0.00000 0.02287 0.02336 2.11410 A25 1.98140 0.00058 0.00000 0.00664 0.00284 1.98424 A26 1.86491 -0.00019 0.00000 0.00727 0.00854 1.87345 A27 1.92358 0.00020 0.00000 0.00039 0.00138 1.92496 A28 1.90340 -0.00017 0.00000 0.00353 0.00426 1.90766 A29 1.92589 -0.00057 0.00000 -0.01280 -0.01137 1.91452 A30 1.85957 0.00014 0.00000 -0.00500 -0.00557 1.85400 A31 1.88913 -0.00037 0.00000 -0.02719 -0.02742 1.86172 A32 1.71887 0.00065 0.00000 0.00120 0.00143 1.72030 A33 1.57687 -0.00031 0.00000 -0.00562 -0.00525 1.57162 A34 1.86740 -0.00023 0.00000 -0.00043 -0.00144 1.86597 A35 2.18760 0.00048 0.00000 0.02969 0.03028 2.21787 A36 2.10796 -0.00021 0.00000 -0.01384 -0.01391 2.09405 A37 1.98005 -0.00042 0.00000 -0.00686 -0.01040 1.96965 A38 1.92210 0.00013 0.00000 0.00673 0.00806 1.93016 A39 1.87767 0.00039 0.00000 0.00071 0.00148 1.87915 A40 1.92003 0.00019 0.00000 0.00335 0.00454 1.92457 A41 1.90941 -0.00018 0.00000 -0.00518 -0.00427 1.90514 A42 1.84951 -0.00008 0.00000 0.00163 0.00109 1.85060 A43 1.90282 0.00004 0.00000 0.00306 0.00140 1.90422 A44 2.35271 0.00004 0.00000 0.00039 0.00060 2.35331 A45 2.02754 -0.00008 0.00000 -0.00266 -0.00245 2.02509 A46 1.88321 0.00038 0.00000 0.00040 -0.00170 1.88151 A47 1.90258 0.00001 0.00000 0.00531 0.00428 1.90687 A48 2.35495 0.00004 0.00000 -0.00482 -0.00431 2.35064 A49 2.02563 -0.00005 0.00000 -0.00047 0.00004 2.02567 D1 1.18224 0.00041 0.00000 0.02595 0.02608 1.20832 D2 -0.58232 -0.00017 0.00000 -0.03871 -0.03834 -0.62066 D3 2.94702 -0.00003 0.00000 0.00312 0.00340 2.95042 D4 -1.79407 0.00040 0.00000 0.04757 0.04752 -1.74655 D5 2.72456 -0.00018 0.00000 -0.01709 -0.01691 2.70766 D6 -0.02928 -0.00004 0.00000 0.02473 0.02483 -0.00445 D7 0.01125 -0.00012 0.00000 -0.01368 -0.01379 -0.00254 D8 -2.96427 -0.00014 0.00000 -0.00196 -0.00213 -2.96640 D9 2.98811 -0.00007 0.00000 -0.03477 -0.03465 2.95346 D10 0.01258 -0.00009 0.00000 -0.02306 -0.02298 -0.01040 D11 -1.01127 0.00020 0.00000 -0.01553 -0.01622 -1.02750 D12 -2.96208 0.00048 0.00000 0.00515 0.00541 -2.95666 D13 1.22326 0.00002 0.00000 -0.02010 -0.01958 1.20368 D14 1.10262 -0.00014 0.00000 -0.01334 -0.01475 1.08787 D15 -0.84819 0.00014 0.00000 0.00734 0.00689 -0.84130 D16 -2.94604 -0.00032 0.00000 -0.01791 -0.01811 -2.96415 D17 -3.12421 -0.00020 0.00000 -0.01201 -0.01295 -3.13717 D18 1.20817 0.00008 0.00000 0.00867 0.00868 1.21685 D19 -0.88968 -0.00038 0.00000 -0.01658 -0.01631 -0.90599 D20 0.50034 -0.00002 0.00000 0.12724 0.12704 0.62737 D21 2.66095 0.00002 0.00000 0.13178 0.13151 2.79246 D22 -1.61412 0.00020 0.00000 0.13761 0.13788 -1.47624 D23 -1.21391 0.00016 0.00000 0.09398 0.09375 -1.12017 D24 0.94670 0.00020 0.00000 0.09852 0.09822 1.04492 D25 2.95481 0.00038 0.00000 0.10435 0.10459 3.05940 D26 -3.01329 0.00000 0.00000 0.08843 0.08831 -2.92498 D27 -0.85267 0.00004 0.00000 0.09297 0.09278 -0.75989 D28 1.15544 0.00022 0.00000 0.09880 0.09915 1.25459 D29 0.61324 -0.00015 0.00000 -0.02854 -0.02902 0.58423 D30 -1.20989 -0.00013 0.00000 0.01414 0.01433 -1.19556 D31 -2.94855 -0.00025 0.00000 -0.00511 -0.00517 -2.95372 D32 -2.69528 -0.00009 0.00000 -0.03998 -0.04039 -2.73567 D33 1.76477 -0.00006 0.00000 0.00270 0.00296 1.76773 D34 0.02611 -0.00019 0.00000 -0.01655 -0.01654 0.00957 D35 -0.64403 -0.00013 0.00000 0.11763 0.11823 -0.52580 D36 1.45493 -0.00012 0.00000 0.13099 0.13121 1.58614 D37 -2.81450 0.00004 0.00000 0.12929 0.13005 -2.68445 D38 1.08653 0.00036 0.00000 0.10162 0.10167 1.18820 D39 -3.09770 0.00037 0.00000 0.11498 0.11465 -2.98305 D40 -1.08395 0.00053 0.00000 0.11328 0.11349 -0.97045 D41 2.89672 0.00011 0.00000 0.09801 0.09817 2.99489 D42 -1.28751 0.00012 0.00000 0.11137 0.11115 -1.17636 D43 0.72624 0.00028 0.00000 0.10967 0.10999 0.83623 D44 1.06104 0.00024 0.00000 -0.00661 -0.00604 1.05500 D45 3.00042 0.00015 0.00000 -0.01439 -0.01472 2.98571 D46 -1.16713 -0.00005 0.00000 -0.02933 -0.02964 -1.19677 D47 -1.03701 0.00003 0.00000 -0.02491 -0.02355 -1.06056 D48 0.90237 -0.00007 0.00000 -0.03269 -0.03222 0.87015 D49 3.01801 -0.00027 0.00000 -0.04764 -0.04714 2.97086 D50 -3.10028 -0.00009 0.00000 -0.01669 -0.01583 -3.11611 D51 -1.16089 -0.00018 0.00000 -0.02447 -0.02451 -1.18540 D52 0.95474 -0.00038 0.00000 -0.03942 -0.03943 0.91531 D53 -0.02641 0.00076 0.00000 0.01282 0.01295 -0.01346 D54 -1.86348 0.00027 0.00000 0.02270 0.02288 -1.84060 D55 1.78832 0.00029 0.00000 -0.00143 -0.00166 1.78666 D56 1.85083 0.00054 0.00000 -0.03612 -0.03612 1.81471 D57 0.01375 0.00005 0.00000 -0.02624 -0.02618 -0.01244 D58 -2.61764 0.00007 0.00000 -0.05037 -0.05073 -2.66836 D59 -1.79909 0.00057 0.00000 -0.03302 -0.03279 -1.83188 D60 2.64701 0.00008 0.00000 -0.02314 -0.02286 2.62416 D61 0.01563 0.00011 0.00000 -0.04727 -0.04740 -0.03177 D62 1.94008 -0.00035 0.00000 -0.04155 -0.04142 1.89866 D63 -1.20860 -0.00024 0.00000 -0.03853 -0.03843 -1.24704 D64 -0.00635 -0.00014 0.00000 -0.04016 -0.04021 -0.04656 D65 3.12815 -0.00002 0.00000 -0.03713 -0.03722 3.09093 D66 -2.68022 0.00004 0.00000 -0.02956 -0.02952 -2.70974 D67 0.45429 0.00016 0.00000 -0.02654 -0.02653 0.42775 D68 0.09411 -0.00044 0.00000 -0.15866 -0.15823 -0.06411 D69 -2.06763 -0.00045 0.00000 -0.16505 -0.16465 -2.23228 D70 2.19064 -0.00035 0.00000 -0.16593 -0.16607 2.02457 D71 -1.98292 -0.00045 0.00000 -0.17449 -0.17386 -2.15679 D72 2.13852 -0.00046 0.00000 -0.18088 -0.18028 1.95824 D73 0.11361 -0.00036 0.00000 -0.18176 -0.18170 -0.06810 D74 2.26333 -0.00019 0.00000 -0.16318 -0.16313 2.10020 D75 0.10159 -0.00020 0.00000 -0.16957 -0.16955 -0.06796 D76 -1.92332 -0.00010 0.00000 -0.17045 -0.17098 -2.09430 D77 -1.97369 0.00027 0.00000 0.11365 0.11392 -1.85976 D78 1.14949 0.00047 0.00000 0.17100 0.17135 1.32083 D79 -0.01689 0.00006 0.00000 0.08453 0.08441 0.06752 D80 3.10629 0.00026 0.00000 0.14188 0.14183 -3.03507 D81 2.64257 0.00028 0.00000 0.12242 0.12209 2.76466 D82 -0.51744 0.00048 0.00000 0.17978 0.17951 -0.33793 D83 0.01286 -0.00014 0.00000 -0.10948 -0.10948 -0.09662 D84 -3.11417 -0.00030 0.00000 -0.15484 -0.15482 3.01420 D85 -0.00427 0.00017 0.00000 0.09316 0.09316 0.08889 D86 -3.14028 0.00008 0.00000 0.09081 0.09082 -3.04945 Item Value Threshold Converged? Maximum Force 0.004232 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.254411 0.001800 NO RMS Displacement 0.058987 0.001200 NO Predicted change in Energy=-1.531594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868680 0.696585 -0.627404 2 6 0 1.236723 0.834024 0.617823 3 6 0 1.051814 0.522540 -1.746152 4 6 0 -0.316718 0.493125 -1.562495 5 6 0 0.580552 -1.208750 0.637614 6 6 0 -0.951796 1.322001 -0.494891 7 6 0 -0.226943 -1.414977 -0.508967 8 6 0 -0.056062 1.553995 0.712881 9 6 0 -1.636666 -1.475575 -0.039995 10 8 0 -1.673263 -1.219888 1.345529 11 6 0 -0.344543 -1.126850 1.801292 12 8 0 -0.198415 -1.005735 3.007159 13 8 0 -2.709326 -1.721904 -0.567706 14 1 0 2.956061 0.550635 -0.700507 15 1 0 1.828883 0.792654 1.547107 16 1 0 1.491718 0.246577 -2.715490 17 1 0 -0.981126 0.183183 -2.385801 18 1 0 1.608766 -1.552801 0.757697 19 1 0 -1.220193 2.313997 -0.955251 20 1 0 -1.920580 0.856595 -0.164365 21 1 0 0.061323 -1.913890 -1.435288 22 1 0 -0.596326 1.273424 1.658135 23 1 0 0.170765 2.653981 0.799012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403157 0.000000 3 C 1.396124 2.391567 0.000000 4 C 2.385741 2.698736 1.381114 0.000000 5 C 2.624852 2.145664 2.983588 2.922662 0.000000 6 C 2.892021 2.503171 2.493841 1.493364 3.167863 7 C 2.977307 2.910323 2.630555 2.181475 1.417472 8 C 2.497228 1.482797 2.887582 2.524028 2.836142 9 C 4.165427 3.744774 3.759170 2.817099 2.333754 10 O 4.484495 3.635399 4.474437 3.637475 2.362403 11 C 3.757903 2.783168 4.153873 3.733651 1.488843 12 O 4.514512 3.339649 5.147102 4.810646 2.502548 13 O 5.177914 4.848664 4.535685 3.408890 3.541105 14 H 1.099565 2.185046 2.172630 3.384881 3.244850 15 H 2.176996 1.102694 3.394460 3.789848 2.528068 16 H 2.169035 3.394274 1.099676 2.158849 3.767162 17 H 3.387763 3.790014 2.158045 1.102422 3.676596 18 H 2.654393 2.419693 3.299469 3.643706 1.090878 19 H 3.502091 3.271287 2.999476 2.121458 4.264932 20 H 3.820798 3.252827 3.383603 2.158530 3.341329 21 H 3.276247 3.625998 2.648376 2.439840 2.250277 22 H 3.410672 2.152995 3.856081 3.325583 2.930476 23 H 2.957867 2.116918 3.434698 3.237847 3.887758 6 7 8 9 10 6 C 0.000000 7 C 2.831371 0.000000 8 C 1.521470 3.215106 0.000000 9 C 2.915889 1.486919 3.499060 0.000000 10 O 3.220071 2.359885 3.272615 1.409393 0.000000 11 C 3.411463 2.331125 2.907711 2.276297 1.407791 12 O 4.272036 3.539977 3.440377 3.402126 2.232051 13 O 3.515618 2.501975 4.405817 1.220556 2.232916 14 H 3.988562 3.745909 3.475238 5.063097 5.362057 15 H 3.490292 3.650685 2.197406 4.435514 4.044254 16 H 3.472515 3.253199 3.982297 4.462160 5.353457 17 H 2.207557 2.577870 3.512363 2.946865 4.046045 18 H 4.048449 2.234560 3.525031 3.342919 3.350834 19 H 1.126066 3.884709 2.171513 3.920714 4.241133 20 H 1.124452 2.854330 2.175396 2.352678 2.579288 21 H 3.518771 1.090909 4.081009 2.241012 3.350130 22 H 2.182713 3.472791 1.124327 3.394546 2.733884 23 H 2.169908 4.292482 1.126428 4.585191 4.325042 11 12 13 14 15 11 C 0.000000 12 O 1.220711 0.000000 13 O 3.399771 4.426876 0.000000 14 H 4.468438 5.110753 6.105627 0.000000 15 H 2.910822 3.078294 5.602748 2.526039 0.000000 16 H 5.065518 6.097011 5.112403 2.509365 4.310640 17 H 4.433190 5.577650 3.149841 4.298452 4.871896 18 H 2.255203 2.936880 4.520089 2.892406 2.484509 19 H 4.494966 5.269283 4.319283 4.540423 4.227664 20 H 3.206517 4.061119 2.726438 4.915556 4.122098 21 H 3.355535 4.541756 2.909649 3.872118 4.398219 22 H 2.417685 2.678202 4.288488 4.324935 2.474895 23 H 3.945224 4.290190 5.413983 3.798749 2.602602 16 17 18 19 20 16 H 0.000000 17 H 2.495531 0.000000 18 H 3.913374 4.427501 0.000000 19 H 3.837594 2.577594 5.088156 0.000000 20 H 4.303968 2.504163 4.371689 1.800018 0.000000 21 H 2.890080 2.527428 2.708163 4.443844 3.635763 22 H 4.954083 4.205961 3.696047 2.881283 2.291047 23 H 4.460072 4.192223 4.445961 2.264463 2.921030 21 22 23 21 H 0.000000 22 H 4.490071 0.000000 23 H 5.086209 1.797904 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317917 -0.621281 -0.682943 2 6 0 1.380642 -1.325046 0.088472 3 6 0 2.284610 0.772986 -0.619129 4 6 0 1.338212 1.371471 0.189340 5 6 0 -0.268475 -0.685301 -1.126030 6 6 0 0.908904 0.715024 1.460130 7 6 0 -0.301384 0.731540 -1.099477 8 6 0 0.980061 -0.804190 1.417731 9 6 0 -1.437334 1.121468 -0.222836 10 8 0 -2.011249 -0.039865 0.332428 11 6 0 -1.376669 -1.153869 -0.249102 12 8 0 -1.829086 -2.246791 0.052524 13 8 0 -1.971959 2.177726 0.074237 14 1 0 2.930071 -1.132197 -1.440092 15 1 0 1.242867 -2.408951 -0.060196 16 1 0 2.880014 1.373877 -1.321775 17 1 0 1.164830 2.458585 0.130543 18 1 0 0.088930 -1.294524 -1.957369 19 1 0 1.581489 1.096428 2.278778 20 1 0 -0.132907 1.038104 1.733336 21 1 0 0.044377 1.412132 -1.878789 22 1 0 -0.001761 -1.249184 1.737288 23 1 0 1.741533 -1.159646 2.167833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211638 0.8892453 0.6822351 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 471.4567292723 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.014078 0.002220 -0.022360 Ang= -3.04 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) = -0.494150005930E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 -0.003564513 -0.000050940 0.006228545 2 6 0.010617139 -0.003103962 -0.003639110 3 6 0.014899363 0.000042916 -0.002432570 4 6 -0.016045126 0.000108678 0.003711426 5 6 -0.005512865 0.000089174 -0.006283493 6 6 -0.001310244 0.000119437 -0.002017063 7 6 0.000951044 0.002860873 0.004579076 8 6 -0.003662443 0.001929595 -0.001610534 9 6 0.000432247 -0.002243567 -0.000580470 10 8 -0.000676670 -0.002775889 0.001152686 11 6 0.001481189 0.000288914 0.001048046 12 8 0.000203278 0.000521408 0.000278009 13 8 -0.000493441 0.001732267 -0.000622341 14 1 -0.000631315 0.000800108 0.000555978 15 1 0.000744295 0.000238545 -0.000070219 16 1 0.000750188 0.000378069 -0.000578773 17 1 -0.000820443 -0.000278681 0.000253942 18 1 0.000837374 -0.000544119 0.000769111 19 1 0.000261732 -0.000063937 0.000082740 20 1 -0.000230077 0.000753132 -0.000691030 21 1 0.001615715 -0.000479006 0.000265545 22 1 -0.000187787 -0.000358235 -0.000346364 23 1 0.000341359 0.000035221 -0.000053137 ------------------------------------------------------------------- Cartesian Forces: Max 0.016045126 RMS 0.003497543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014020172 RMS 0.001540722 Search for a saddle point. Step number 27 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 17 19 20 21 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08709 0.00192 0.00400 0.00568 0.00854 Eigenvalues --- 0.00986 0.01128 0.01508 0.01747 0.02189 Eigenvalues --- 0.02271 0.02677 0.03041 0.03159 0.03509 Eigenvalues --- 0.03615 0.03667 0.03775 0.03840 0.03970 Eigenvalues --- 0.04197 0.04297 0.04456 0.04560 0.05902 Eigenvalues --- 0.06049 0.06353 0.06434 0.06879 0.07705 Eigenvalues --- 0.08276 0.09439 0.09483 0.10168 0.11781 Eigenvalues --- 0.13015 0.13944 0.16364 0.17004 0.21511 Eigenvalues --- 0.27644 0.29165 0.29599 0.31659 0.32246 Eigenvalues --- 0.32921 0.33018 0.33065 0.33704 0.34144 Eigenvalues --- 0.34755 0.35152 0.35705 0.37668 0.38080 Eigenvalues --- 0.40295 0.43454 0.45917 0.49738 0.55878 Eigenvalues --- 0.70958 1.22768 1.24413 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D66 1 -0.58644 -0.56460 0.15024 -0.14189 0.12985 D32 D5 D58 R7 D2 1 0.11897 -0.11718 0.11400 0.11112 -0.10649 RFO step: Lambda0=7.880358213D-07 Lambda=-1.91221157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02219076 RMS(Int)= 0.00050064 Iteration 2 RMS(Cart)= 0.00063442 RMS(Int)= 0.00010703 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00010703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65158 -0.00653 0.00000 -0.01492 -0.01486 2.63673 R2 2.63829 -0.00049 0.00000 -0.00006 0.00003 2.63832 R3 2.07788 -0.00077 0.00000 -0.00029 -0.00029 2.07759 R4 4.05472 0.00138 0.00000 0.03530 0.03533 4.09004 R5 2.80208 0.00572 0.00000 0.01567 0.01569 2.81777 R6 2.08379 0.00033 0.00000 -0.00083 -0.00083 2.08296 R7 2.60993 0.01402 0.00000 0.02988 0.02989 2.63982 R8 2.07809 0.00072 0.00000 -0.00032 -0.00032 2.07776 R9 2.82205 -0.00199 0.00000 -0.00941 -0.00948 2.81257 R10 4.12239 0.00067 0.00000 -0.00620 -0.00625 4.11614 R11 2.08328 0.00038 0.00000 -0.00046 -0.00046 2.08281 R12 2.67863 -0.00317 0.00000 -0.01764 -0.01758 2.66106 R13 2.81351 0.00051 0.00000 0.00035 0.00035 2.81386 R14 2.06146 0.00105 0.00000 0.00380 0.00380 2.06526 R15 2.87516 0.00119 0.00000 0.00232 0.00226 2.87742 R16 2.12796 -0.00015 0.00000 -0.00004 -0.00004 2.12792 R17 2.12491 -0.00032 0.00000 -0.00080 -0.00080 2.12411 R18 2.80987 0.00014 0.00000 0.00099 0.00104 2.81091 R19 2.06152 0.00042 0.00000 0.00307 0.00307 2.06459 R20 2.12467 -0.00011 0.00000 -0.00109 -0.00109 2.12358 R21 2.12864 0.00010 0.00000 -0.00058 -0.00058 2.12806 R22 2.66337 0.00064 0.00000 0.00121 0.00115 2.66452 R23 2.30652 0.00035 0.00000 -0.00006 -0.00006 2.30646 R24 2.66034 0.00055 0.00000 0.00386 0.00377 2.66411 R25 2.30681 0.00035 0.00000 -0.00027 -0.00027 2.30654 A1 2.04860 0.00203 0.00000 0.01205 0.01204 2.06063 A2 2.11460 -0.00162 0.00000 -0.00703 -0.00707 2.10753 A3 2.10458 -0.00038 0.00000 -0.00255 -0.00260 2.10198 A4 1.62349 0.00093 0.00000 -0.00293 -0.00301 1.62048 A5 2.09107 -0.00012 0.00000 -0.00738 -0.00759 2.08348 A6 2.09711 -0.00106 0.00000 0.00703 0.00708 2.10419 A7 1.76710 -0.00136 0.00000 -0.01887 -0.01884 1.74826 A8 1.69183 0.00064 0.00000 0.01346 0.01340 1.70522 A9 2.01794 0.00105 0.00000 0.00391 0.00401 2.02195 A10 2.06674 -0.00207 0.00000 -0.00354 -0.00358 2.06316 A11 2.09853 0.00039 0.00000 0.00233 0.00234 2.10087 A12 2.10396 0.00164 0.00000 0.00201 0.00202 2.10598 A13 2.09976 -0.00045 0.00000 -0.00809 -0.00816 2.09160 A14 1.61288 -0.00164 0.00000 0.00084 0.00085 1.61373 A15 2.09887 0.00077 0.00000 0.00073 0.00076 2.09962 A16 1.72919 0.00145 0.00000 0.00912 0.00917 1.73836 A17 2.01933 -0.00038 0.00000 0.00526 0.00529 2.02462 A18 1.71081 0.00040 0.00000 -0.00472 -0.00479 1.70602 A19 1.88101 0.00045 0.00000 -0.00142 -0.00140 1.87961 A20 1.71616 0.00119 0.00000 0.02088 0.02082 1.73698 A21 1.58383 -0.00133 0.00000 -0.01631 -0.01625 1.56759 A22 1.86112 0.00020 0.00000 0.00524 0.00507 1.86619 A23 2.18965 0.00073 0.00000 0.00682 0.00681 2.19646 A24 2.11410 -0.00104 0.00000 -0.01287 -0.01270 2.10141 A25 1.98424 -0.00157 0.00000 -0.00407 -0.00431 1.97993 A26 1.87345 0.00068 0.00000 0.00178 0.00190 1.87535 A27 1.92496 0.00021 0.00000 0.00084 0.00086 1.92582 A28 1.90766 0.00046 0.00000 -0.00269 -0.00272 1.90494 A29 1.91452 0.00072 0.00000 0.00343 0.00361 1.91813 A30 1.85400 -0.00044 0.00000 0.00092 0.00089 1.85489 A31 1.86172 0.00094 0.00000 0.01066 0.01059 1.87231 A32 1.72030 -0.00044 0.00000 0.01947 0.01942 1.73972 A33 1.57162 0.00000 0.00000 -0.01652 -0.01661 1.55500 A34 1.86597 0.00077 0.00000 0.00350 0.00318 1.86915 A35 2.21787 -0.00109 0.00000 -0.01554 -0.01540 2.20247 A36 2.09405 0.00005 0.00000 0.00745 0.00757 2.10162 A37 1.96965 0.00171 0.00000 0.01388 0.01377 1.98341 A38 1.93016 -0.00005 0.00000 -0.00533 -0.00522 1.92494 A39 1.87915 -0.00108 0.00000 -0.00648 -0.00651 1.87264 A40 1.92457 -0.00131 0.00000 -0.00619 -0.00611 1.91846 A41 1.90514 0.00022 0.00000 -0.00220 -0.00217 1.90297 A42 1.85060 0.00045 0.00000 0.00586 0.00582 1.85642 A43 1.90422 -0.00015 0.00000 -0.00095 -0.00134 1.90288 A44 2.35331 -0.00002 0.00000 0.00043 0.00052 2.35383 A45 2.02509 0.00017 0.00000 0.00119 0.00129 2.02637 A46 1.88151 -0.00083 0.00000 0.00137 0.00065 1.88217 A47 1.90687 0.00006 0.00000 -0.00280 -0.00322 1.90365 A48 2.35064 -0.00024 0.00000 0.00157 0.00177 2.35242 A49 2.02567 0.00018 0.00000 0.00125 0.00145 2.02712 D1 1.20832 -0.00084 0.00000 -0.00894 -0.00887 1.19945 D2 -0.62066 0.00022 0.00000 0.01645 0.01639 -0.60426 D3 2.95042 0.00030 0.00000 0.00609 0.00610 2.95652 D4 -1.74655 -0.00098 0.00000 -0.02355 -0.02348 -1.77003 D5 2.70766 0.00008 0.00000 0.00184 0.00178 2.70944 D6 -0.00445 0.00016 0.00000 -0.00852 -0.00851 -0.01296 D7 -0.00254 0.00024 0.00000 -0.00031 -0.00037 -0.00291 D8 -2.96640 0.00032 0.00000 -0.00556 -0.00559 -2.97199 D9 2.95346 0.00024 0.00000 0.01369 0.01368 2.96714 D10 -0.01040 0.00032 0.00000 0.00844 0.00847 -0.00193 D11 -1.02750 -0.00092 0.00000 -0.00151 -0.00156 -1.02906 D12 -2.95666 -0.00174 0.00000 -0.01510 -0.01505 -2.97172 D13 1.20368 -0.00057 0.00000 -0.00129 -0.00121 1.20247 D14 1.08787 -0.00105 0.00000 -0.01336 -0.01341 1.07446 D15 -0.84130 -0.00187 0.00000 -0.02695 -0.02690 -0.86820 D16 -2.96415 -0.00070 0.00000 -0.01314 -0.01305 -2.97720 D17 -3.13717 -0.00009 0.00000 -0.00996 -0.01006 3.13596 D18 1.21685 -0.00091 0.00000 -0.02354 -0.02355 1.19330 D19 -0.90599 0.00026 0.00000 -0.00973 -0.00970 -0.91570 D20 0.62737 0.00098 0.00000 -0.03183 -0.03182 0.59555 D21 2.79246 0.00049 0.00000 -0.03377 -0.03370 2.75876 D22 -1.47624 0.00038 0.00000 -0.03328 -0.03317 -1.50942 D23 -1.12017 0.00075 0.00000 -0.01444 -0.01461 -1.13478 D24 1.04492 0.00026 0.00000 -0.01638 -0.01648 1.02844 D25 3.05940 0.00015 0.00000 -0.01589 -0.01596 3.04344 D26 -2.92498 0.00041 0.00000 -0.02102 -0.02110 -2.94608 D27 -0.75989 -0.00008 0.00000 -0.02296 -0.02297 -0.78286 D28 1.25459 -0.00019 0.00000 -0.02247 -0.02245 1.23214 D29 0.58423 0.00099 0.00000 0.01244 0.01245 0.59668 D30 -1.19556 0.00036 0.00000 0.00261 0.00261 -1.19295 D31 -2.95372 0.00075 0.00000 0.00750 0.00757 -2.94615 D32 -2.73567 0.00077 0.00000 0.01774 0.01772 -2.71795 D33 1.76773 0.00014 0.00000 0.00790 0.00787 1.77560 D34 0.00957 0.00053 0.00000 0.01279 0.01284 0.02240 D35 -0.52580 0.00007 0.00000 -0.02811 -0.02794 -0.55374 D36 1.58614 0.00015 0.00000 -0.03281 -0.03274 1.55340 D37 -2.68445 0.00012 0.00000 -0.03028 -0.03018 -2.71463 D38 1.18820 -0.00109 0.00000 -0.02350 -0.02339 1.16481 D39 -2.98305 -0.00101 0.00000 -0.02820 -0.02819 -3.01124 D40 -0.97045 -0.00104 0.00000 -0.02568 -0.02563 -0.99608 D41 2.99489 0.00004 0.00000 -0.02257 -0.02244 2.97244 D42 -1.17636 0.00012 0.00000 -0.02726 -0.02724 -1.20360 D43 0.83623 0.00009 0.00000 -0.02474 -0.02468 0.81156 D44 1.05500 -0.00095 0.00000 -0.01190 -0.01189 1.04311 D45 2.98571 -0.00002 0.00000 0.00213 0.00217 2.98787 D46 -1.19677 0.00000 0.00000 0.00854 0.00851 -1.18825 D47 -1.06056 -0.00036 0.00000 -0.00513 -0.00509 -1.06564 D48 0.87015 0.00057 0.00000 0.00890 0.00897 0.87912 D49 2.97086 0.00059 0.00000 0.01531 0.01532 2.98618 D50 -3.11611 -0.00042 0.00000 -0.01163 -0.01160 -3.12771 D51 -1.18540 0.00051 0.00000 0.00240 0.00246 -1.18294 D52 0.91531 0.00053 0.00000 0.00881 0.00881 0.92412 D53 -0.01346 -0.00156 0.00000 0.00377 0.00386 -0.00960 D54 -1.84060 -0.00175 0.00000 -0.02349 -0.02342 -1.86402 D55 1.78666 -0.00130 0.00000 -0.01693 -0.01689 1.76976 D56 1.81471 0.00003 0.00000 0.02878 0.02880 1.84350 D57 -0.01244 -0.00015 0.00000 0.00152 0.00152 -0.01092 D58 -2.66836 0.00030 0.00000 0.00808 0.00804 -2.66032 D59 -1.83188 -0.00053 0.00000 0.02314 0.02318 -1.80870 D60 2.62416 -0.00071 0.00000 -0.00412 -0.00410 2.62006 D61 -0.03177 -0.00026 0.00000 0.00244 0.00243 -0.02934 D62 1.89866 0.00145 0.00000 0.04270 0.04288 1.94153 D63 -1.24704 0.00089 0.00000 0.04648 0.04662 -1.20042 D64 -0.04656 0.00046 0.00000 0.03489 0.03488 -0.01168 D65 3.09093 -0.00010 0.00000 0.03867 0.03862 3.12956 D66 -2.70974 0.00039 0.00000 0.03364 0.03366 -2.67608 D67 0.42775 -0.00017 0.00000 0.03741 0.03741 0.46516 D68 -0.06411 0.00054 0.00000 0.03678 0.03688 -0.02723 D69 -2.23228 0.00035 0.00000 0.03828 0.03832 -2.19396 D70 2.02457 0.00043 0.00000 0.03599 0.03600 2.06058 D71 -2.15679 0.00038 0.00000 0.03908 0.03919 -2.11760 D72 1.95824 0.00018 0.00000 0.04058 0.04063 1.99886 D73 -0.06810 0.00026 0.00000 0.03829 0.03831 -0.02979 D74 2.10020 0.00023 0.00000 0.03756 0.03764 2.13784 D75 -0.06796 0.00004 0.00000 0.03907 0.03908 -0.02888 D76 -2.09430 0.00011 0.00000 0.03678 0.03677 -2.05753 D77 -1.85976 -0.00127 0.00000 -0.05723 -0.05735 -1.91711 D78 1.32083 -0.00130 0.00000 -0.08035 -0.08041 1.24043 D79 0.06752 -0.00021 0.00000 -0.03735 -0.03738 0.03014 D80 -3.03507 -0.00024 0.00000 -0.06047 -0.06044 -3.09551 D81 2.76466 -0.00102 0.00000 -0.05091 -0.05101 2.71365 D82 -0.33793 -0.00105 0.00000 -0.07403 -0.07407 -0.41200 D83 -0.09662 0.00057 0.00000 0.05932 0.05927 -0.03735 D84 3.01420 0.00059 0.00000 0.07755 0.07746 3.09166 D85 0.08889 -0.00065 0.00000 -0.05844 -0.05835 0.03054 D86 -3.04945 -0.00021 0.00000 -0.06144 -0.06132 -3.11077 Item Value Threshold Converged? Maximum Force 0.014020 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.162308 0.001800 NO RMS Displacement 0.022155 0.001200 NO Predicted change in Energy=-1.039304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869716 0.699642 -0.624122 2 6 0 1.248577 0.844031 0.616921 3 6 0 1.059845 0.519552 -1.747010 4 6 0 -0.324838 0.490527 -1.564708 5 6 0 0.570805 -1.211363 0.637672 6 6 0 -0.951387 1.338162 -0.513931 7 6 0 -0.238926 -1.406487 -0.497762 8 6 0 -0.060117 1.553621 0.701687 9 6 0 -1.645892 -1.489931 -0.022310 10 8 0 -1.670476 -1.305778 1.375400 11 6 0 -0.339123 -1.158794 1.815159 12 8 0 -0.181900 -1.022605 3.017871 13 8 0 -2.725069 -1.688063 -0.556919 14 1 0 2.958621 0.565916 -0.695601 15 1 0 1.840043 0.813937 1.546556 16 1 0 1.503980 0.243907 -2.714313 17 1 0 -0.987128 0.169666 -2.385203 18 1 0 1.604455 -1.547362 0.752046 19 1 0 -1.186882 2.335522 -0.980618 20 1 0 -1.935688 0.899837 -0.193822 21 1 0 0.060687 -1.895979 -1.427419 22 1 0 -0.607167 1.252007 1.635807 23 1 0 0.161195 2.652981 0.804557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395295 0.000000 3 C 1.396138 2.393549 0.000000 4 C 2.396768 2.712951 1.396934 0.000000 5 C 2.632723 2.164359 2.986961 2.923881 0.000000 6 C 2.894559 2.522466 2.497130 1.488348 3.184861 7 C 2.982971 2.918906 2.637623 2.178168 1.408171 8 C 2.492248 1.491101 2.884394 2.517298 2.836776 9 C 4.185201 3.772790 3.785977 2.836616 2.329575 10 O 4.533514 3.703759 4.531658 3.698876 2.361461 11 C 3.779265 2.822742 4.178876 3.760846 1.489030 12 O 4.520992 3.360826 5.159871 4.828046 2.503506 13 O 5.178580 4.855848 4.540424 3.394555 3.537947 14 H 1.099412 2.173549 2.170935 3.397372 3.261595 15 H 2.173888 1.102253 3.397492 3.804112 2.557123 16 H 2.170336 3.394481 1.099506 2.174165 3.771529 17 H 3.397623 3.803405 2.172512 1.102176 3.670445 18 H 2.648250 2.421501 3.288467 3.639026 1.092890 19 H 3.485108 3.272329 2.988793 2.118557 4.276531 20 H 3.834884 3.286330 3.395619 2.154460 3.380985 21 H 3.264218 3.619124 2.633485 2.421340 2.234618 22 H 3.398137 2.156006 3.841728 3.301947 2.907247 23 H 2.962380 2.118940 3.445226 3.244356 3.889574 6 7 8 9 10 6 C 0.000000 7 C 2.835659 0.000000 8 C 1.522666 3.198888 0.000000 9 C 2.953326 1.487471 3.507429 0.000000 10 O 3.328224 2.359706 3.350120 1.410003 0.000000 11 C 3.469052 2.328303 2.945312 2.278944 1.409784 12 O 4.317286 3.536989 3.466479 3.406518 2.234671 13 O 3.507967 2.502736 4.381161 1.220527 2.234315 14 H 3.989678 3.762157 3.469979 5.087374 5.405629 15 H 3.508918 3.664919 2.207158 4.463283 4.104416 16 H 3.473889 3.267204 3.978795 4.491634 5.404114 17 H 2.206427 2.570311 3.507645 2.961671 4.097076 18 H 4.057250 2.231573 3.519862 3.341808 3.342470 19 H 1.126046 3.890295 2.170511 3.970281 4.363914 20 H 1.124031 2.879325 2.178793 2.413377 2.719841 21 H 3.509761 1.092535 4.055542 2.247581 3.346798 22 H 2.178827 3.428601 1.123751 3.368460 2.782211 23 H 2.169101 4.281986 1.126123 4.594887 4.399164 11 12 13 14 15 11 C 0.000000 12 O 1.220566 0.000000 13 O 3.405820 4.437304 0.000000 14 H 4.489283 5.116263 6.115880 0.000000 15 H 2.951709 3.102565 5.614700 2.517936 0.000000 16 H 5.087310 6.107715 5.125594 2.508957 4.311947 17 H 4.452837 5.591342 3.132765 4.310534 4.885357 18 H 2.249153 2.932643 4.525258 2.897481 2.502495 19 H 4.554701 5.317416 4.328368 4.516407 4.226595 20 H 3.289831 4.133586 2.729870 4.931283 4.158419 21 H 3.349269 4.536764 2.925993 3.872274 4.399350 22 H 2.432278 2.695331 4.235276 4.315209 2.487712 23 H 3.975080 4.304231 5.387838 3.798935 2.598303 16 17 18 19 20 16 H 0.000000 17 H 2.513851 0.000000 18 H 3.903125 4.416653 0.000000 19 H 3.823780 2.589149 5.086302 0.000000 20 H 4.314446 2.497011 4.406366 1.800263 0.000000 21 H 2.884147 2.506423 2.693477 4.434147 3.650187 22 H 4.939307 4.181430 3.675428 2.890632 2.288348 23 H 4.470923 4.202388 4.441692 2.259411 2.909844 21 22 23 21 H 0.000000 22 H 4.442881 0.000000 23 H 5.068022 1.801135 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313511 -0.659534 -0.681494 2 6 0 1.387358 -1.342567 0.107528 3 6 0 2.297888 0.736228 -0.653143 4 6 0 1.354836 1.369686 0.159757 5 6 0 -0.284771 -0.694893 -1.104476 6 6 0 0.953035 0.747795 1.450876 7 6 0 -0.303002 0.713098 -1.091195 8 6 0 0.991175 -0.774220 1.427908 9 6 0 -1.444169 1.127506 -0.231791 10 8 0 -2.068967 -0.024026 0.289467 11 6 0 -1.407455 -1.151130 -0.239238 12 8 0 -1.851616 -2.239175 0.090400 13 8 0 -1.936516 2.197316 0.088813 14 1 0 2.922409 -1.194696 -1.424159 15 1 0 1.243486 -2.428972 -0.010731 16 1 0 2.896193 1.313594 -1.372582 17 1 0 1.185566 2.455324 0.072982 18 1 0 0.071433 -1.322659 -1.925108 19 1 0 1.661688 1.123075 2.241418 20 1 0 -0.070764 1.100363 1.752500 21 1 0 0.058570 1.370495 -1.885379 22 1 0 -0.004104 -1.187007 1.747038 23 1 0 1.741877 -1.134237 2.186186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197080 0.8793330 0.6747166 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 470.4467852254 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.007286 -0.002545 0.004651 Ang= 1.03 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) = -0.503468859828E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 -0.000282873 -0.000200890 0.000929023 2 6 -0.000619268 0.001087798 -0.000878660 3 6 -0.003132083 -0.000313864 -0.000033660 4 6 0.003431192 -0.000291414 -0.000799846 5 6 0.000692526 -0.000080544 0.001552588 6 6 0.000422151 0.000137980 0.000741249 7 6 -0.000889636 0.000071019 -0.002203898 8 6 0.000207339 -0.000333914 0.000051257 9 6 -0.000263190 -0.000195915 0.000086203 10 8 0.000514680 -0.000563901 0.000110873 11 6 -0.000071678 0.000503968 0.000275030 12 8 -0.000124343 -0.000046402 -0.000165667 13 8 0.000015374 0.000649513 -0.000040020 14 1 0.000048548 0.000126578 -0.000059025 15 1 -0.000091612 -0.000190668 -0.000095052 16 1 -0.000079892 0.000139093 -0.000037235 17 1 -0.000068288 -0.000075563 0.000170174 18 1 0.000037693 0.000287688 0.000127642 19 1 0.000031077 0.000021294 -0.000071334 20 1 -0.000101866 -0.000058561 -0.000215113 21 1 0.000049045 -0.000431223 0.000252418 22 1 0.000122846 -0.000200113 0.000127928 23 1 0.000152258 -0.000041957 0.000175125 ------------------------------------------------------------------- Cartesian Forces: Max 0.003431192 RMS 0.000736087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002849028 RMS 0.000316804 Search for a saddle point. Step number 28 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 11 12 17 18 19 20 21 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08764 -0.00240 0.00358 0.00783 0.00950 Eigenvalues --- 0.00998 0.01162 0.01534 0.01746 0.02186 Eigenvalues --- 0.02282 0.02700 0.03046 0.03151 0.03505 Eigenvalues --- 0.03618 0.03674 0.03770 0.03858 0.04006 Eigenvalues --- 0.04202 0.04312 0.04460 0.04617 0.05874 Eigenvalues --- 0.06028 0.06395 0.06452 0.07007 0.07649 Eigenvalues --- 0.08296 0.09452 0.09525 0.10176 0.12165 Eigenvalues --- 0.13057 0.13957 0.16393 0.17018 0.21650 Eigenvalues --- 0.27841 0.29436 0.29693 0.31767 0.32451 Eigenvalues --- 0.32925 0.33039 0.33066 0.33878 0.34220 Eigenvalues --- 0.34817 0.35183 0.35770 0.37673 0.38128 Eigenvalues --- 0.40348 0.44162 0.46030 0.49996 0.55925 Eigenvalues --- 0.71114 1.22784 1.24423 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D66 1 0.58768 0.56090 -0.14780 0.14291 -0.12690 D32 D5 R7 D58 D20 1 -0.11836 0.11726 -0.11605 -0.11578 -0.10666 RFO step: Lambda0=5.002000550D-07 Lambda=-2.54916011D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06907651 RMS(Int)= 0.00268884 Iteration 2 RMS(Cart)= 0.00321882 RMS(Int)= 0.00063071 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00063069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63673 -0.00056 0.00000 -0.00705 -0.00701 2.62972 R2 2.63832 0.00068 0.00000 0.00770 0.00813 2.64645 R3 2.07759 0.00004 0.00000 0.00082 0.00082 2.07841 R4 4.09004 -0.00014 0.00000 0.04021 0.04009 4.13013 R5 2.81777 -0.00105 0.00000 -0.01099 -0.01114 2.80663 R6 2.08296 -0.00012 0.00000 -0.00036 -0.00036 2.08260 R7 2.63982 -0.00285 0.00000 -0.03236 -0.03200 2.60783 R8 2.07776 -0.00003 0.00000 -0.00014 -0.00014 2.07762 R9 2.81257 0.00039 0.00000 0.01482 0.01482 2.82739 R10 4.11614 -0.00029 0.00000 -0.06126 -0.06128 4.05486 R11 2.08281 -0.00006 0.00000 0.00042 0.00042 2.08323 R12 2.66106 0.00136 0.00000 0.02819 0.02793 2.68899 R13 2.81386 -0.00006 0.00000 -0.00618 -0.00609 2.80777 R14 2.06526 -0.00004 0.00000 -0.00250 -0.00250 2.06277 R15 2.87742 -0.00028 0.00000 -0.00954 -0.00971 2.86771 R16 2.12792 0.00004 0.00000 0.00154 0.00154 2.12946 R17 2.12411 0.00005 0.00000 -0.00056 -0.00056 2.12355 R18 2.81091 0.00006 0.00000 0.00304 0.00294 2.81385 R19 2.06459 -0.00001 0.00000 -0.00079 -0.00079 2.06381 R20 2.12358 0.00010 0.00000 0.00339 0.00339 2.12697 R21 2.12806 0.00000 0.00000 -0.00027 -0.00027 2.12779 R22 2.66452 0.00024 0.00000 -0.00247 -0.00253 2.66199 R23 2.30646 -0.00010 0.00000 -0.00037 -0.00037 2.30609 R24 2.66411 -0.00013 0.00000 -0.00182 -0.00175 2.66235 R25 2.30654 -0.00018 0.00000 -0.00058 -0.00058 2.30596 A1 2.06063 0.00003 0.00000 0.00670 0.00588 2.06651 A2 2.10753 0.00005 0.00000 0.00023 0.00060 2.10812 A3 2.10198 -0.00006 0.00000 -0.00524 -0.00482 2.09716 A4 1.62048 -0.00008 0.00000 -0.00960 -0.00935 1.61113 A5 2.08348 0.00003 0.00000 0.02251 0.02132 2.10480 A6 2.10419 0.00016 0.00000 -0.00335 -0.00327 2.10092 A7 1.74826 0.00017 0.00000 -0.03139 -0.03181 1.71645 A8 1.70522 -0.00019 0.00000 0.00232 0.00266 1.70788 A9 2.02195 -0.00015 0.00000 -0.00351 -0.00321 2.01874 A10 2.06316 0.00012 0.00000 -0.00822 -0.00880 2.05436 A11 2.10087 0.00005 0.00000 0.00230 0.00250 2.10337 A12 2.10598 -0.00014 0.00000 0.00951 0.00968 2.11567 A13 2.09160 -0.00005 0.00000 -0.01382 -0.01493 2.07667 A14 1.61373 0.00035 0.00000 0.03270 0.03314 1.64688 A15 2.09962 0.00005 0.00000 0.01951 0.01976 2.11939 A16 1.73836 -0.00018 0.00000 0.01268 0.01191 1.75027 A17 2.02462 0.00000 0.00000 -0.01374 -0.01310 2.01152 A18 1.70602 -0.00018 0.00000 -0.02442 -0.02416 1.68186 A19 1.87961 -0.00018 0.00000 -0.01273 -0.01432 1.86529 A20 1.73698 -0.00010 0.00000 -0.02084 -0.02007 1.71691 A21 1.56759 0.00014 0.00000 0.01785 0.01842 1.58600 A22 1.86619 0.00010 0.00000 0.00332 0.00308 1.86927 A23 2.19646 -0.00003 0.00000 0.00344 0.00375 2.20021 A24 2.10141 -0.00001 0.00000 -0.00046 -0.00051 2.10090 A25 1.97993 0.00024 0.00000 0.00703 0.00372 1.98365 A26 1.87535 -0.00009 0.00000 -0.01504 -0.01421 1.86114 A27 1.92582 -0.00023 0.00000 -0.01135 -0.01026 1.91556 A28 1.90494 -0.00009 0.00000 -0.00317 -0.00184 1.90309 A29 1.91813 0.00013 0.00000 0.01535 0.01600 1.93413 A30 1.85489 0.00003 0.00000 0.00651 0.00589 1.86078 A31 1.87231 -0.00028 0.00000 0.00403 0.00273 1.87504 A32 1.73972 0.00017 0.00000 0.02256 0.02317 1.76288 A33 1.55500 0.00010 0.00000 -0.00161 -0.00110 1.55391 A34 1.86915 -0.00026 0.00000 -0.00961 -0.00978 1.85937 A35 2.20247 0.00011 0.00000 -0.01378 -0.01354 2.18893 A36 2.10162 0.00017 0.00000 0.01288 0.01256 2.11419 A37 1.98341 -0.00025 0.00000 -0.00747 -0.01068 1.97273 A38 1.92494 -0.00010 0.00000 -0.00757 -0.00662 1.91831 A39 1.87264 -0.00002 0.00000 0.00396 0.00503 1.87767 A40 1.91846 0.00033 0.00000 0.00599 0.00658 1.92504 A41 1.90297 0.00008 0.00000 0.01508 0.01632 1.91929 A42 1.85642 -0.00003 0.00000 -0.00995 -0.01049 1.84593 A43 1.90288 -0.00014 0.00000 0.00221 0.00173 1.90462 A44 2.35383 0.00008 0.00000 -0.00117 -0.00095 2.35288 A45 2.02637 0.00006 0.00000 -0.00093 -0.00070 2.02567 A46 1.88217 0.00052 0.00000 0.00850 0.00803 1.89020 A47 1.90365 -0.00021 0.00000 -0.00236 -0.00254 1.90111 A48 2.35242 0.00022 0.00000 0.00663 0.00670 2.35912 A49 2.02712 -0.00002 0.00000 -0.00427 -0.00420 2.02291 D1 1.19945 0.00017 0.00000 -0.02170 -0.02197 1.17748 D2 -0.60426 0.00002 0.00000 0.01629 0.01713 -0.58714 D3 2.95652 -0.00008 0.00000 -0.02539 -0.02504 2.93148 D4 -1.77003 0.00005 0.00000 -0.03225 -0.03271 -1.80274 D5 2.70944 -0.00010 0.00000 0.00574 0.00638 2.71582 D6 -0.01296 -0.00020 0.00000 -0.03593 -0.03578 -0.04875 D7 -0.00291 -0.00006 0.00000 0.02742 0.02752 0.02461 D8 -2.97199 -0.00021 0.00000 0.00322 0.00309 -2.96890 D9 2.96714 0.00007 0.00000 0.03849 0.03874 3.00589 D10 -0.00193 -0.00008 0.00000 0.01429 0.01431 0.01237 D11 -1.02906 0.00023 0.00000 -0.05599 -0.05578 -1.08484 D12 -2.97172 0.00022 0.00000 -0.04724 -0.04708 -3.01880 D13 1.20247 0.00021 0.00000 -0.04822 -0.04798 1.15449 D14 1.07446 0.00027 0.00000 -0.04024 -0.04075 1.03371 D15 -0.86820 0.00026 0.00000 -0.03149 -0.03205 -0.90025 D16 -2.97720 0.00025 0.00000 -0.03246 -0.03295 -3.01015 D17 3.13596 0.00011 0.00000 -0.05109 -0.05106 3.08490 D18 1.19330 0.00009 0.00000 -0.04234 -0.04236 1.15094 D19 -0.91570 0.00008 0.00000 -0.04332 -0.04326 -0.95896 D20 0.59555 -0.00028 0.00000 -0.11742 -0.11731 0.47823 D21 2.75876 -0.00011 0.00000 -0.12092 -0.12154 2.63722 D22 -1.50942 -0.00020 0.00000 -0.13446 -0.13462 -1.64404 D23 -1.13478 -0.00029 0.00000 -0.09343 -0.09228 -1.22705 D24 1.02844 -0.00012 0.00000 -0.09693 -0.09651 0.93193 D25 3.04344 -0.00021 0.00000 -0.11047 -0.10958 2.93386 D26 -2.94608 -0.00011 0.00000 -0.07799 -0.07741 -3.02348 D27 -0.78286 0.00006 0.00000 -0.08149 -0.08164 -0.86450 D28 1.23214 -0.00004 0.00000 -0.09503 -0.09471 1.13743 D29 0.59668 -0.00018 0.00000 0.01243 0.01159 0.60827 D30 -1.19295 -0.00017 0.00000 -0.01951 -0.01904 -1.21199 D31 -2.94615 -0.00018 0.00000 -0.01363 -0.01443 -2.96058 D32 -2.71795 -0.00001 0.00000 0.03595 0.03545 -2.68250 D33 1.77560 0.00000 0.00000 0.00401 0.00482 1.78042 D34 0.02240 -0.00001 0.00000 0.00989 0.00943 0.03183 D35 -0.55374 -0.00002 0.00000 -0.11289 -0.11321 -0.66695 D36 1.55340 -0.00006 0.00000 -0.12288 -0.12298 1.43042 D37 -2.71463 -0.00019 0.00000 -0.12952 -0.12906 -2.84369 D38 1.16481 0.00027 0.00000 -0.07014 -0.07101 1.09379 D39 -3.01124 0.00024 0.00000 -0.08013 -0.08079 -3.09202 D40 -0.99608 0.00010 0.00000 -0.08677 -0.08687 -1.08295 D41 2.97244 -0.00003 0.00000 -0.09536 -0.09616 2.87628 D42 -1.20360 -0.00007 0.00000 -0.10534 -0.10593 -1.30953 D43 0.81156 -0.00020 0.00000 -0.11199 -0.11201 0.69954 D44 1.04311 0.00007 0.00000 -0.06063 -0.06055 0.98256 D45 2.98787 -0.00023 0.00000 -0.06083 -0.06095 2.92692 D46 -1.18825 -0.00002 0.00000 -0.04615 -0.04624 -1.23449 D47 -1.06564 0.00007 0.00000 -0.05566 -0.05516 -1.12080 D48 0.87912 -0.00023 0.00000 -0.05586 -0.05556 0.82357 D49 2.98618 -0.00002 0.00000 -0.04118 -0.04084 2.94534 D50 -3.12771 0.00016 0.00000 -0.03796 -0.03792 3.11755 D51 -1.18294 -0.00014 0.00000 -0.03816 -0.03833 -1.22127 D52 0.92412 0.00007 0.00000 -0.02349 -0.02361 0.90051 D53 -0.00960 0.00021 0.00000 0.07779 0.07755 0.06796 D54 -1.86402 0.00025 0.00000 0.05473 0.05445 -1.80957 D55 1.76976 0.00017 0.00000 0.07242 0.07194 1.84170 D56 1.84350 0.00007 0.00000 0.05049 0.05051 1.89402 D57 -0.01092 0.00010 0.00000 0.02743 0.02741 0.01649 D58 -2.66032 0.00003 0.00000 0.04513 0.04490 -2.61542 D59 -1.80870 0.00019 0.00000 0.06275 0.06295 -1.74575 D60 2.62006 0.00022 0.00000 0.03968 0.03985 2.65991 D61 -0.02934 0.00015 0.00000 0.05738 0.05734 0.02800 D62 1.94153 -0.00014 0.00000 -0.01724 -0.01856 1.92297 D63 -1.20042 -0.00017 0.00000 -0.00716 -0.00814 -1.20855 D64 -0.01168 0.00007 0.00000 0.00385 0.00391 -0.00777 D65 3.12956 0.00004 0.00000 0.01393 0.01433 -3.13930 D66 -2.67608 -0.00003 0.00000 -0.00889 -0.00909 -2.68517 D67 0.46516 -0.00006 0.00000 0.00119 0.00133 0.46649 D68 -0.02723 0.00003 0.00000 0.15114 0.15089 0.12366 D69 -2.19396 0.00009 0.00000 0.16194 0.16234 -2.03162 D70 2.06058 -0.00011 0.00000 0.16189 0.16173 2.22231 D71 -2.11760 0.00006 0.00000 0.16786 0.16777 -1.94983 D72 1.99886 0.00012 0.00000 0.17867 0.17921 2.17808 D73 -0.02979 -0.00008 0.00000 0.17862 0.17861 0.14882 D74 2.13784 0.00000 0.00000 0.15317 0.15255 2.29039 D75 -0.02888 0.00007 0.00000 0.16397 0.16399 0.13511 D76 -2.05753 -0.00013 0.00000 0.16392 0.16339 -1.89414 D77 -1.91711 0.00007 0.00000 -0.06065 -0.05934 -1.97645 D78 1.24043 -0.00006 0.00000 -0.07004 -0.06894 1.17149 D79 0.03014 -0.00025 0.00000 -0.05020 -0.05022 -0.02008 D80 -3.09551 -0.00038 0.00000 -0.05960 -0.05982 3.12786 D81 2.71365 -0.00020 0.00000 -0.07518 -0.07524 2.63841 D82 -0.41200 -0.00032 0.00000 -0.08457 -0.08484 -0.49684 D83 -0.03735 0.00027 0.00000 0.05207 0.05268 0.01533 D84 3.09166 0.00037 0.00000 0.05947 0.06025 -3.13127 D85 0.03054 -0.00021 0.00000 -0.03510 -0.03544 -0.00491 D86 -3.11077 -0.00019 0.00000 -0.04307 -0.04361 3.12880 Item Value Threshold Converged? Maximum Force 0.002849 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.314780 0.001800 NO RMS Displacement 0.069087 0.001200 NO Predicted change in Energy=-1.177547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860517 0.727383 -0.616381 2 6 0 1.225905 0.868383 0.614025 3 6 0 1.071490 0.498299 -1.750485 4 6 0 -0.297490 0.455648 -1.581725 5 6 0 0.586755 -1.221623 0.623548 6 6 0 -0.930780 1.351104 -0.564040 7 6 0 -0.270661 -1.396426 -0.498536 8 6 0 -0.113400 1.503797 0.705396 9 6 0 -1.661175 -1.435238 0.032660 10 8 0 -1.622906 -1.313576 1.435540 11 6 0 -0.277588 -1.178014 1.831290 12 8 0 -0.084809 -1.047849 3.029174 13 8 0 -2.769253 -1.550088 -0.465518 14 1 0 2.955347 0.642967 -0.678714 15 1 0 1.810807 0.851256 1.547909 16 1 0 1.536569 0.221535 -2.707485 17 1 0 -0.965965 0.115110 -2.389470 18 1 0 1.623271 -1.555615 0.698417 19 1 0 -1.046567 2.360986 -1.050401 20 1 0 -1.967601 0.986415 -0.329983 21 1 0 -0.005030 -1.912320 -1.423748 22 1 0 -0.676936 1.085432 1.585311 23 1 0 0.042830 2.595378 0.933154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391586 0.000000 3 C 1.400441 2.398273 0.000000 4 C 2.379647 2.704145 1.380002 0.000000 5 C 2.637900 2.185573 2.971386 2.908325 0.000000 6 C 2.860613 2.504425 2.478712 1.496189 3.214374 7 C 3.011041 2.933745 2.637940 2.145739 1.422952 8 C 2.499252 1.485206 2.906259 2.522583 2.815107 9 C 4.183359 3.738968 3.792839 2.835723 2.334088 10 O 4.528810 3.681243 4.549001 3.740424 2.355925 11 C 3.767376 2.816020 4.178415 3.783903 1.485810 12 O 4.497311 3.350054 5.154876 4.854496 2.503644 13 O 5.161821 4.793297 4.538539 3.373204 3.543549 14 H 1.099847 2.170935 2.172220 3.381045 3.283719 15 H 2.168402 1.102064 3.398613 3.794210 2.578677 16 H 2.175670 3.398140 1.099430 2.164698 3.752417 17 H 3.392304 3.793770 2.169415 1.102396 3.643634 18 H 2.645196 2.457802 3.243478 3.596325 1.091569 19 H 3.362762 3.187837 2.906181 2.115120 4.278426 20 H 3.847546 3.332201 3.390009 2.153565 3.508473 21 H 3.331687 3.660605 2.660214 2.391184 2.240244 22 H 3.378508 2.147396 3.811726 3.251266 2.800786 23 H 3.032235 2.117551 3.557780 3.319469 3.867972 6 7 8 9 10 6 C 0.000000 7 C 2.826476 0.000000 8 C 1.517528 3.144117 0.000000 9 C 2.941637 1.489027 3.389115 0.000000 10 O 3.402627 2.361372 3.278613 1.408666 0.000000 11 C 3.544108 2.340052 2.913195 2.283757 1.408856 12 O 4.402480 3.549759 3.451327 3.407946 2.230700 13 O 3.436073 2.503530 4.213170 1.220331 2.232503 14 H 3.951783 3.820827 3.474765 5.112461 5.409115 15 H 3.496638 3.684090 2.199593 4.424781 4.060727 16 H 3.458048 3.280752 4.001793 4.525357 5.431713 17 H 2.204793 2.518693 3.497644 2.958649 4.135627 18 H 4.070134 2.246112 3.517965 3.353402 3.337603 19 H 1.126861 3.876174 2.165270 3.995257 4.473753 20 H 1.123734 2.930178 2.185808 2.467754 2.919905 21 H 3.499435 1.092119 4.026766 2.256445 3.339393 22 H 2.180534 3.266052 1.125546 3.119813 2.583124 23 H 2.176631 4.252353 1.125980 4.467705 4.278666 11 12 13 14 15 11 C 0.000000 12 O 1.220259 0.000000 13 O 3.409129 4.435241 0.000000 14 H 4.479728 5.084274 6.134002 0.000000 15 H 2.925685 3.064980 5.549530 2.512212 0.000000 16 H 5.084327 6.095036 5.167704 2.511264 4.310468 17 H 4.467756 5.611650 3.118705 4.310685 4.873944 18 H 2.244826 2.933903 4.544121 2.916279 2.559265 19 H 4.628174 5.402598 4.313494 4.370933 4.146696 20 H 3.494568 4.355121 2.663618 4.947220 4.221506 21 H 3.347950 4.536760 2.947939 3.981005 4.445825 22 H 2.311531 2.643150 3.940769 4.302913 2.499020 23 H 3.892018 4.205080 5.200863 3.859117 2.558443 16 17 18 19 20 16 H 0.000000 17 H 2.524904 0.000000 18 H 3.842649 4.362397 0.000000 19 H 3.741093 2.616020 5.052342 0.000000 20 H 4.303111 2.450292 4.518173 1.804647 0.000000 21 H 2.928796 2.442638 2.698553 4.414219 3.667515 22 H 4.906529 4.101701 3.612847 2.951380 2.311704 23 H 4.595720 4.267227 4.447880 2.275129 2.868119 21 22 23 21 H 0.000000 22 H 4.300281 0.000000 23 H 5.086906 1.795357 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.286678 -0.799981 -0.597460 2 6 0 1.315671 -1.376813 0.215512 3 6 0 2.332292 0.596495 -0.692370 4 6 0 1.424770 1.320292 0.053905 5 6 0 -0.302039 -0.716972 -1.097634 6 6 0 1.023120 0.809449 1.401605 7 6 0 -0.270177 0.705574 -1.109482 8 6 0 0.872436 -0.699422 1.460711 9 6 0 -1.391029 1.161783 -0.241859 10 8 0 -2.083195 0.036774 0.247630 11 6 0 -1.450489 -1.121197 -0.245991 12 8 0 -1.933763 -2.184493 0.107393 13 8 0 -1.817496 2.249221 0.111427 14 1 0 2.901146 -1.419669 -1.266847 15 1 0 1.118274 -2.459882 0.165120 16 1 0 2.971615 1.084491 -1.441952 17 1 0 1.290354 2.403938 -0.097496 18 1 0 0.053316 -1.374316 -1.893337 19 1 0 1.830667 1.126680 2.120664 20 1 0 0.078265 1.318504 1.734608 21 1 0 0.094177 1.323638 -1.932869 22 1 0 -0.194284 -0.976624 1.689008 23 1 0 1.484688 -1.114014 2.309883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241221 0.8845496 0.6768413 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 471.0105853018 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 0.017861 0.003212 0.020855 Ang= 3.17 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) = -0.492807746821E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 0.001582352 -0.000421070 -0.004068316 2 6 0.002547768 -0.003606498 0.001828702 3 6 0.017348348 0.001899028 0.000515895 4 6 -0.019581024 0.001555168 0.003792647 5 6 -0.006330607 -0.001252365 -0.008422990 6 6 -0.001830737 -0.000401180 -0.004507221 7 6 0.008484753 0.002590325 0.011302381 8 6 -0.001364938 0.000842927 0.001877025 9 6 0.001873454 -0.001176548 -0.000324527 10 8 -0.002405843 0.000593742 0.000232916 11 6 -0.000091340 -0.001213959 -0.002233800 12 8 0.000741772 -0.000538092 0.001149627 13 8 -0.000428018 -0.000088301 -0.000274298 14 1 -0.000164626 -0.000499183 0.000234732 15 1 0.000524710 -0.000047501 0.000310581 16 1 0.000582577 -0.000545269 0.000209358 17 1 0.000374745 0.000582677 -0.001081309 18 1 0.000158715 0.000482141 -0.000733879 19 1 -0.000706983 -0.000124492 0.000323720 20 1 0.000552807 0.000197537 0.001271050 21 1 -0.000621802 -0.000994702 0.000199220 22 1 -0.000779418 0.001810185 -0.000368076 23 1 -0.000466664 0.000355432 -0.001233437 ------------------------------------------------------------------- Cartesian Forces: Max 0.019581024 RMS 0.004046646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015701759 RMS 0.001771237 Search for a saddle point. Step number 29 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 18 19 22 24 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08782 0.00074 0.00385 0.00828 0.00882 Eigenvalues --- 0.01032 0.01224 0.01532 0.01747 0.02172 Eigenvalues --- 0.02236 0.02690 0.03040 0.03235 0.03558 Eigenvalues --- 0.03640 0.03679 0.03761 0.03842 0.03992 Eigenvalues --- 0.04195 0.04284 0.04468 0.04611 0.05870 Eigenvalues --- 0.06029 0.06444 0.06533 0.06936 0.07674 Eigenvalues --- 0.08310 0.09508 0.09534 0.10189 0.12429 Eigenvalues --- 0.13072 0.13963 0.16413 0.17026 0.21724 Eigenvalues --- 0.27875 0.29472 0.30024 0.31835 0.32707 Eigenvalues --- 0.32930 0.33060 0.33086 0.34030 0.34596 Eigenvalues --- 0.34857 0.35301 0.36063 0.37668 0.38126 Eigenvalues --- 0.40351 0.45057 0.46410 0.50196 0.56037 Eigenvalues --- 0.71357 1.22794 1.24433 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D66 1 -0.58902 -0.56065 0.14595 -0.14090 0.12639 D5 D58 R7 D32 D2 1 -0.11877 0.11856 0.11666 0.11522 -0.10635 RFO step: Lambda0=9.681906292D-07 Lambda=-2.03065211D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02154996 RMS(Int)= 0.00033261 Iteration 2 RMS(Cart)= 0.00038698 RMS(Int)= 0.00009179 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62972 0.00220 0.00000 0.00613 0.00607 2.63578 R2 2.64645 -0.00426 0.00000 -0.00888 -0.00887 2.63758 R3 2.07841 -0.00014 0.00000 -0.00059 -0.00059 2.07782 R4 4.13013 0.00089 0.00000 -0.02021 -0.02033 4.10980 R5 2.80663 0.00562 0.00000 0.01003 0.00999 2.81663 R6 2.08260 0.00054 0.00000 0.00076 0.00076 2.08336 R7 2.60783 0.01570 0.00000 0.03482 0.03489 2.64272 R8 2.07762 0.00020 0.00000 -0.00030 -0.00030 2.07733 R9 2.82739 -0.00164 0.00000 -0.01270 -0.01267 2.81472 R10 4.05486 0.00205 0.00000 0.03121 0.03134 4.08620 R11 2.08323 0.00039 0.00000 -0.00070 -0.00070 2.08253 R12 2.68899 -0.00892 0.00000 -0.02932 -0.02933 2.65966 R13 2.80777 0.00034 0.00000 0.00377 0.00376 2.81153 R14 2.06277 -0.00005 0.00000 0.00140 0.00140 2.06416 R15 2.86771 0.00195 0.00000 0.00878 0.00876 2.87648 R16 2.12946 -0.00018 0.00000 -0.00085 -0.00085 2.12861 R17 2.12355 -0.00031 0.00000 -0.00016 -0.00016 2.12339 R18 2.81385 -0.00039 0.00000 0.00050 0.00051 2.81436 R19 2.06381 0.00015 0.00000 0.00147 0.00147 2.06528 R20 2.12697 -0.00057 0.00000 -0.00251 -0.00251 2.12446 R21 2.12779 0.00003 0.00000 -0.00010 -0.00010 2.12770 R22 2.66199 -0.00132 0.00000 0.00166 0.00167 2.66367 R23 2.30609 0.00051 0.00000 0.00040 0.00040 2.30650 R24 2.66235 0.00018 0.00000 0.00186 0.00187 2.66422 R25 2.30596 0.00119 0.00000 0.00068 0.00068 2.30663 A1 2.06651 -0.00019 0.00000 -0.00585 -0.00599 2.06052 A2 2.10812 -0.00012 0.00000 -0.00057 -0.00052 2.10760 A3 2.09716 0.00025 0.00000 0.00530 0.00536 2.10252 A4 1.61113 0.00012 0.00000 -0.00321 -0.00316 1.60797 A5 2.10480 0.00074 0.00000 -0.00696 -0.00710 2.09770 A6 2.10092 -0.00134 0.00000 0.00031 0.00030 2.10122 A7 1.71645 -0.00041 0.00000 0.02292 0.02280 1.73925 A8 1.70788 0.00061 0.00000 -0.00272 -0.00265 1.70523 A9 2.01874 0.00048 0.00000 0.00054 0.00054 2.01928 A10 2.05436 -0.00081 0.00000 0.00574 0.00571 2.06007 A11 2.10337 -0.00030 0.00000 -0.00100 -0.00104 2.10233 A12 2.11567 0.00097 0.00000 -0.00705 -0.00709 2.10857 A13 2.07667 0.00041 0.00000 0.00411 0.00398 2.08065 A14 1.64688 -0.00256 0.00000 -0.02068 -0.02055 1.62632 A15 2.11939 -0.00034 0.00000 -0.01952 -0.01942 2.09997 A16 1.75027 0.00150 0.00000 0.00057 0.00045 1.75071 A17 2.01152 -0.00007 0.00000 0.01567 0.01568 2.02721 A18 1.68186 0.00115 0.00000 0.01925 0.01904 1.70090 A19 1.86529 0.00101 0.00000 0.00266 0.00250 1.86779 A20 1.71691 0.00085 0.00000 0.00221 0.00227 1.71919 A21 1.58600 -0.00125 0.00000 -0.00753 -0.00745 1.57855 A22 1.86927 -0.00033 0.00000 0.00064 0.00061 1.86988 A23 2.20021 0.00023 0.00000 0.00101 0.00104 2.20125 A24 2.10090 -0.00011 0.00000 0.00009 0.00009 2.10099 A25 1.98365 -0.00152 0.00000 -0.00490 -0.00527 1.97838 A26 1.86114 0.00047 0.00000 0.00595 0.00607 1.86721 A27 1.91556 0.00143 0.00000 0.01206 0.01212 1.92768 A28 1.90309 0.00072 0.00000 0.00248 0.00263 1.90573 A29 1.93413 -0.00071 0.00000 -0.01283 -0.01273 1.92140 A30 1.86078 -0.00028 0.00000 -0.00194 -0.00206 1.85872 A31 1.87504 0.00159 0.00000 0.00732 0.00729 1.88233 A32 1.76288 -0.00151 0.00000 -0.01457 -0.01454 1.74835 A33 1.55391 0.00012 0.00000 0.00450 0.00430 1.55821 A34 1.85937 0.00144 0.00000 0.00595 0.00593 1.86531 A35 2.18893 -0.00048 0.00000 0.01235 0.01236 2.20129 A36 2.11419 -0.00121 0.00000 -0.01855 -0.01856 2.09563 A37 1.97273 0.00087 0.00000 0.00895 0.00853 1.98127 A38 1.91831 0.00088 0.00000 0.00458 0.00475 1.92306 A39 1.87767 0.00007 0.00000 0.00072 0.00086 1.87854 A40 1.92504 -0.00155 0.00000 -0.00604 -0.00604 1.91900 A41 1.91929 -0.00028 0.00000 -0.01248 -0.01227 1.90702 A42 1.84593 0.00000 0.00000 0.00402 0.00389 1.84983 A43 1.90462 0.00086 0.00000 0.00015 0.00010 1.90471 A44 2.35288 -0.00052 0.00000 -0.00032 -0.00030 2.35258 A45 2.02567 -0.00034 0.00000 0.00018 0.00021 2.02588 A46 1.89020 -0.00321 0.00000 -0.00842 -0.00849 1.88171 A47 1.90111 0.00124 0.00000 0.00189 0.00181 1.90292 A48 2.35912 -0.00121 0.00000 -0.00582 -0.00578 2.35334 A49 2.02291 -0.00003 0.00000 0.00397 0.00400 2.02691 D1 1.17748 -0.00039 0.00000 0.01813 0.01812 1.19560 D2 -0.58714 -0.00010 0.00000 -0.00568 -0.00550 -0.59264 D3 2.93148 0.00020 0.00000 0.01306 0.01315 2.94463 D4 -1.80274 -0.00001 0.00000 0.02557 0.02550 -1.77725 D5 2.71582 0.00029 0.00000 0.00176 0.00188 2.71770 D6 -0.04875 0.00058 0.00000 0.02050 0.02053 -0.02822 D7 0.02461 -0.00010 0.00000 -0.01302 -0.01299 0.01162 D8 -2.96890 0.00082 0.00000 0.00491 0.00489 -2.96402 D9 3.00589 -0.00052 0.00000 -0.02097 -0.02091 2.98498 D10 0.01237 0.00040 0.00000 -0.00304 -0.00303 0.00935 D11 -1.08484 -0.00143 0.00000 -0.00131 -0.00129 -1.08613 D12 -3.01880 -0.00167 0.00000 -0.00357 -0.00351 -3.02231 D13 1.15449 -0.00142 0.00000 -0.00253 -0.00250 1.15200 D14 1.03371 -0.00071 0.00000 -0.00591 -0.00599 1.02772 D15 -0.90025 -0.00095 0.00000 -0.00816 -0.00821 -0.90846 D16 -3.01015 -0.00070 0.00000 -0.00713 -0.00719 -3.01734 D17 3.08490 -0.00017 0.00000 -0.00068 -0.00068 3.08422 D18 1.15094 -0.00041 0.00000 -0.00294 -0.00290 1.14804 D19 -0.95896 -0.00016 0.00000 -0.00190 -0.00188 -0.96084 D20 0.47823 0.00146 0.00000 0.04466 0.04470 0.52294 D21 2.63722 0.00072 0.00000 0.04668 0.04661 2.68383 D22 -1.64404 0.00121 0.00000 0.05418 0.05416 -1.58988 D23 -1.22705 0.00140 0.00000 0.03592 0.03616 -1.19089 D24 0.93193 0.00067 0.00000 0.03794 0.03806 0.97000 D25 2.93386 0.00115 0.00000 0.04544 0.04561 2.97947 D26 -3.02348 0.00079 0.00000 0.02681 0.02694 -2.99655 D27 -0.86450 0.00006 0.00000 0.02883 0.02884 -0.83566 D28 1.13743 0.00054 0.00000 0.03633 0.03639 1.17382 D29 0.60827 0.00119 0.00000 0.00372 0.00359 0.61186 D30 -1.21199 0.00087 0.00000 0.01437 0.01437 -1.19762 D31 -2.96058 0.00119 0.00000 0.00831 0.00810 -2.95248 D32 -2.68250 0.00015 0.00000 -0.01379 -0.01381 -2.69631 D33 1.78042 -0.00017 0.00000 -0.00314 -0.00303 1.77740 D34 0.03183 0.00015 0.00000 -0.00920 -0.00930 0.02253 D35 -0.66695 0.00026 0.00000 0.03696 0.03686 -0.63009 D36 1.43042 0.00057 0.00000 0.04115 0.04109 1.47151 D37 -2.84369 0.00121 0.00000 0.04808 0.04813 -2.79557 D38 1.09379 -0.00174 0.00000 0.01411 0.01402 1.10782 D39 -3.09202 -0.00143 0.00000 0.01830 0.01825 -3.07377 D40 -1.08295 -0.00079 0.00000 0.02523 0.02529 -1.05766 D41 2.87628 0.00034 0.00000 0.04089 0.04079 2.91707 D42 -1.30953 0.00064 0.00000 0.04508 0.04502 -1.26452 D43 0.69954 0.00129 0.00000 0.05201 0.05205 0.75159 D44 0.98256 -0.00001 0.00000 0.00631 0.00643 0.98899 D45 2.92692 0.00147 0.00000 0.00926 0.00929 2.93621 D46 -1.23449 0.00011 0.00000 -0.01020 -0.01015 -1.24465 D47 -1.12080 -0.00008 0.00000 0.00723 0.00736 -1.11344 D48 0.82357 0.00141 0.00000 0.01018 0.01022 0.83379 D49 2.94534 0.00005 0.00000 -0.00928 -0.00922 2.93612 D50 3.11755 -0.00064 0.00000 -0.01421 -0.01422 3.10333 D51 -1.22127 0.00085 0.00000 -0.01126 -0.01136 -1.23262 D52 0.90051 -0.00051 0.00000 -0.03073 -0.03080 0.86970 D53 0.06796 -0.00151 0.00000 -0.01305 -0.01305 0.05490 D54 -1.80957 -0.00108 0.00000 -0.00217 -0.00220 -1.81177 D55 1.84170 -0.00032 0.00000 0.00441 0.00444 1.84614 D56 1.89402 -0.00029 0.00000 -0.00927 -0.00927 1.88475 D57 0.01649 0.00014 0.00000 0.00161 0.00158 0.01808 D58 -2.61542 0.00090 0.00000 0.00819 0.00822 -2.60720 D59 -1.74575 -0.00079 0.00000 -0.00571 -0.00570 -1.75145 D60 2.65991 -0.00036 0.00000 0.00517 0.00515 2.66506 D61 0.02800 0.00040 0.00000 0.01175 0.01179 0.03979 D62 1.92297 0.00082 0.00000 -0.01022 -0.01040 1.91257 D63 -1.20855 0.00060 0.00000 -0.01536 -0.01548 -1.22404 D64 -0.00777 -0.00050 0.00000 -0.01413 -0.01415 -0.02192 D65 -3.13930 -0.00072 0.00000 -0.01927 -0.01923 3.12465 D66 -2.68517 -0.00016 0.00000 -0.01774 -0.01778 -2.70295 D67 0.46649 -0.00038 0.00000 -0.02288 -0.02287 0.44362 D68 0.12366 -0.00016 0.00000 -0.05181 -0.05180 0.07186 D69 -2.03162 -0.00077 0.00000 -0.05972 -0.05962 -2.09124 D70 2.22231 0.00030 0.00000 -0.05368 -0.05370 2.16861 D71 -1.94983 -0.00029 0.00000 -0.05793 -0.05792 -2.00775 D72 2.17808 -0.00090 0.00000 -0.06584 -0.06574 2.11234 D73 0.14882 0.00018 0.00000 -0.05980 -0.05982 0.08900 D74 2.29039 0.00003 0.00000 -0.04959 -0.04964 2.24076 D75 0.13511 -0.00058 0.00000 -0.05751 -0.05746 0.07766 D76 -1.89414 0.00050 0.00000 -0.05147 -0.05153 -1.94568 D77 -1.97645 -0.00139 0.00000 0.00723 0.00736 -1.96909 D78 1.17149 -0.00111 0.00000 0.00681 0.00692 1.17841 D79 -0.02008 0.00023 0.00000 0.01138 0.01143 -0.00865 D80 3.12786 0.00051 0.00000 0.01096 0.01099 3.13885 D81 2.63841 -0.00028 0.00000 0.01568 0.01566 2.65407 D82 -0.49684 0.00000 0.00000 0.01527 0.01521 -0.48162 D83 0.01533 -0.00060 0.00000 -0.02051 -0.02043 -0.00510 D84 -3.13127 -0.00082 0.00000 -0.02018 -0.02008 3.13183 D85 -0.00491 0.00067 0.00000 0.02137 0.02129 0.01639 D86 3.12880 0.00083 0.00000 0.02533 0.02524 -3.12914 Item Value Threshold Converged? Maximum Force 0.015702 0.000450 NO RMS Force 0.001771 0.000300 NO Maximum Displacement 0.125243 0.001800 NO RMS Displacement 0.021525 0.001200 NO Predicted change in Energy=-1.090206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865010 0.713107 -0.611303 2 6 0 1.223479 0.856122 0.618916 3 6 0 1.075268 0.507222 -1.743569 4 6 0 -0.312987 0.470810 -1.578857 5 6 0 0.587927 -1.223753 0.620909 6 6 0 -0.947508 1.352631 -0.559868 7 6 0 -0.255914 -1.397641 -0.491993 8 6 0 -0.106708 1.523966 0.697387 9 6 0 -1.651319 -1.443101 0.026449 10 8 0 -1.627494 -1.309038 1.429409 11 6 0 -0.280741 -1.187162 1.828230 12 8 0 -0.083204 -1.075212 3.027543 13 8 0 -2.753720 -1.570799 -0.481623 14 1 0 2.957677 0.603406 -0.666266 15 1 0 1.803455 0.834298 1.556244 16 1 0 1.536354 0.224558 -2.700598 17 1 0 -0.962527 0.136479 -2.403953 18 1 0 1.627460 -1.550184 0.698042 19 1 0 -1.099168 2.358428 -1.043784 20 1 0 -1.969475 0.970288 -0.291566 21 1 0 0.000403 -1.913990 -1.420494 22 1 0 -0.675408 1.151708 1.592855 23 1 0 0.072471 2.620804 0.877827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394796 0.000000 3 C 1.395746 2.392704 0.000000 4 C 2.395525 2.709132 1.398466 0.000000 5 C 2.626921 2.174812 2.970611 2.919274 0.000000 6 C 2.884770 2.519769 2.491483 1.489484 3.223282 7 C 2.994631 2.915847 2.639505 2.162323 1.407429 8 C 2.501567 1.490494 2.896395 2.516540 2.835195 9 C 4.173791 3.728525 3.790910 2.833936 2.327170 10 O 4.522297 3.670540 4.546594 3.734361 2.359881 11 C 3.763854 2.810716 4.179407 3.789216 1.487800 12 O 4.498314 3.352455 5.158456 4.864351 2.502872 13 O 5.154194 4.787404 4.535618 3.365898 3.535905 14 H 1.099534 2.173247 2.171013 3.398183 3.257460 15 H 2.171805 1.102466 3.394996 3.800040 2.566696 16 H 2.170679 3.393514 1.099274 2.176925 3.745601 17 H 3.397214 3.799242 2.173975 1.102027 3.661137 18 H 2.625510 2.441264 3.240262 3.610266 1.092307 19 H 3.417671 3.227411 2.940210 2.113643 4.295290 20 H 3.856378 3.322193 3.404880 2.156513 3.490950 21 H 3.321625 3.650839 2.668704 2.410511 2.233593 22 H 3.391815 2.154460 3.822559 3.264158 2.860683 23 H 3.011646 2.122724 3.513481 3.287301 3.887456 6 7 8 9 10 6 C 0.000000 7 C 2.836706 0.000000 8 C 1.522166 3.157954 0.000000 9 C 2.941978 1.489296 3.411666 0.000000 10 O 3.391767 2.362386 3.297660 1.409552 0.000000 11 C 3.549386 2.329883 2.942671 2.278246 1.409843 12 O 4.417121 3.538492 3.490833 3.406008 2.234623 13 O 3.437291 2.503822 4.239612 1.220546 2.233594 14 H 3.977829 3.789687 3.478137 5.090274 5.391947 15 H 3.509187 3.663035 2.204995 4.411607 4.047393 16 H 3.467686 3.274399 3.991793 4.514325 5.423911 17 H 2.209050 2.551159 3.503691 2.979322 4.150465 18 H 4.079109 2.233059 3.529553 3.348566 3.344813 19 H 1.126412 3.888907 2.170939 3.987717 4.454898 20 H 1.123650 2.929769 2.180479 2.454954 2.876462 21 H 3.508564 1.092899 4.039361 2.245788 3.337358 22 H 2.179134 3.319901 1.124215 3.184189 2.643569 23 H 2.171540 4.258185 1.125929 4.495733 4.317150 11 12 13 14 15 11 C 0.000000 12 O 1.220617 0.000000 13 O 3.405616 4.437511 0.000000 14 H 4.462734 5.070399 6.114026 0.000000 15 H 2.916187 3.061117 5.541230 2.514972 0.000000 16 H 5.079869 6.092945 5.152853 2.510417 4.308576 17 H 4.486450 5.634053 3.133452 4.313418 4.880652 18 H 2.247296 2.928915 4.537265 2.875546 2.540322 19 H 4.635676 5.421971 4.300278 4.436284 4.184297 20 H 3.464094 4.331117 2.666137 4.954980 4.203320 21 H 3.340887 4.527203 2.929923 3.956212 4.434529 22 H 2.383585 2.714444 4.004358 4.313185 2.499370 23 H 3.940638 4.278557 5.234978 3.844285 2.578402 16 17 18 19 20 16 H 0.000000 17 H 2.517968 0.000000 18 H 3.835201 4.378954 0.000000 19 H 3.774177 2.608790 5.074023 0.000000 20 H 4.318609 2.484222 4.502227 1.802831 0.000000 21 H 2.927662 2.469585 2.695897 4.427700 3.670689 22 H 4.917849 4.133715 3.661163 2.930463 2.293156 23 H 4.548634 4.244192 4.455048 2.265870 2.874235 21 22 23 21 H 0.000000 22 H 4.351493 0.000000 23 H 5.084469 1.796895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.273649 -0.810408 -0.617996 2 6 0 1.305531 -1.377848 0.210386 3 6 0 2.331949 0.581600 -0.701789 4 6 0 1.425280 1.324508 0.060935 5 6 0 -0.308832 -0.721993 -1.090957 6 6 0 1.023402 0.822936 1.404618 7 6 0 -0.273012 0.684779 -1.114732 8 6 0 0.903609 -0.693022 1.471753 9 6 0 -1.386963 1.160290 -0.248126 10 8 0 -2.077117 0.045874 0.270141 11 6 0 -1.457821 -1.116798 -0.232178 12 8 0 -1.948226 -2.179567 0.114130 13 8 0 -1.809155 2.255675 0.085966 14 1 0 2.862342 -1.435393 -1.304880 15 1 0 1.099548 -2.460048 0.167440 16 1 0 2.960347 1.068235 -1.461200 17 1 0 1.314689 2.408185 -0.106024 18 1 0 0.045380 -1.388582 -1.880468 19 1 0 1.811997 1.164638 2.132740 20 1 0 0.060007 1.300992 1.730075 21 1 0 0.082030 1.306397 -1.940544 22 1 0 -0.145537 -0.982817 1.753128 23 1 0 1.564422 -1.081716 2.296349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201193 0.8829538 0.6770655 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 470.7259321250 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002949 -0.002185 0.001212 Ang= 0.44 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) = -0.502365482030E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-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 -0.000624916 0.000490221 0.000039779 2 6 -0.000180754 -0.000593633 0.000576974 3 6 -0.002895774 -0.000122173 0.000046965 4 6 0.003523519 -0.000462199 -0.000460086 5 6 0.001995532 0.000889515 0.003038947 6 6 0.000380228 -0.000052480 -0.000006302 7 6 -0.002445425 0.000289941 -0.002859562 8 6 0.000411654 0.000014424 -0.000220835 9 6 -0.000527352 -0.000690755 -0.000169372 10 8 0.000337698 0.000092140 -0.000285372 11 6 -0.000024838 0.000372728 0.000377280 12 8 -0.000054538 -0.000269566 -0.000089208 13 8 -0.000075854 0.000024860 -0.000035573 14 1 -0.000046565 -0.000037053 0.000056955 15 1 0.000001684 -0.000062373 -0.000025958 16 1 -0.000156345 -0.000011062 -0.000024884 17 1 -0.000180925 0.000191013 0.000106154 18 1 0.000120478 -0.000022850 -0.000047525 19 1 -0.000362891 0.000076290 0.000299680 20 1 0.000160193 -0.000313834 0.000016567 21 1 0.000325349 0.000034607 -0.000017097 22 1 -0.000014953 0.000169700 0.000137747 23 1 0.000334794 -0.000007462 -0.000455274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523519 RMS 0.000880802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002910355 RMS 0.000385062 Search for a saddle point. Step number 30 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 8 9 11 18 19 21 22 24 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08728 -0.00130 0.00328 0.00781 0.00918 Eigenvalues --- 0.01049 0.01172 0.01540 0.01738 0.02232 Eigenvalues --- 0.02323 0.02683 0.03035 0.03261 0.03542 Eigenvalues --- 0.03640 0.03676 0.03758 0.03839 0.04002 Eigenvalues --- 0.04207 0.04258 0.04461 0.04582 0.05861 Eigenvalues --- 0.06071 0.06427 0.06527 0.06838 0.07683 Eigenvalues --- 0.08335 0.09496 0.09530 0.10210 0.12278 Eigenvalues --- 0.13078 0.13965 0.16412 0.17030 0.21784 Eigenvalues --- 0.27989 0.29530 0.30086 0.31806 0.32745 Eigenvalues --- 0.32931 0.33068 0.33102 0.34045 0.34703 Eigenvalues --- 0.34839 0.35370 0.36275 0.37691 0.38157 Eigenvalues --- 0.40377 0.45533 0.46821 0.50146 0.56151 Eigenvalues --- 0.71440 1.22789 1.24434 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D66 1 -0.58307 -0.56197 0.14192 -0.14159 0.12615 D58 R7 D5 D32 D20 1 0.12141 0.11923 -0.11761 0.11553 0.10925 RFO step: Lambda0=5.501761031D-06 Lambda=-1.82890716D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05929201 RMS(Int)= 0.00248427 Iteration 2 RMS(Cart)= 0.00290827 RMS(Int)= 0.00059035 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00059034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63578 -0.00018 0.00000 0.00073 0.00097 2.63675 R2 2.63758 0.00058 0.00000 0.00588 0.00625 2.64383 R3 2.07782 -0.00005 0.00000 -0.00024 -0.00024 2.07758 R4 4.10980 -0.00050 0.00000 -0.05139 -0.05149 4.05831 R5 2.81663 -0.00078 0.00000 -0.00165 -0.00170 2.81492 R6 2.08336 -0.00002 0.00000 -0.00074 -0.00074 2.08262 R7 2.64272 -0.00276 0.00000 -0.03428 -0.03417 2.60855 R8 2.07733 -0.00004 0.00000 0.00155 0.00155 2.07888 R9 2.81472 0.00007 0.00000 0.00024 0.00006 2.81478 R10 4.08620 -0.00046 0.00000 0.07547 0.07553 4.16173 R11 2.08253 -0.00003 0.00000 0.00059 0.00059 2.08312 R12 2.65966 0.00291 0.00000 0.02735 0.02740 2.68706 R13 2.81153 -0.00005 0.00000 0.00182 0.00195 2.81349 R14 2.06416 0.00012 0.00000 0.00123 0.00123 2.06539 R15 2.87648 -0.00009 0.00000 0.00032 0.00001 2.87649 R16 2.12861 -0.00001 0.00000 -0.00094 -0.00094 2.12767 R17 2.12339 -0.00003 0.00000 0.00155 0.00155 2.12494 R18 2.81436 0.00011 0.00000 -0.00527 -0.00532 2.80904 R19 2.06528 0.00007 0.00000 -0.00243 -0.00243 2.06285 R20 2.12446 0.00006 0.00000 -0.00033 -0.00033 2.12413 R21 2.12770 -0.00003 0.00000 0.00109 0.00109 2.12879 R22 2.66367 0.00029 0.00000 0.00113 0.00097 2.66464 R23 2.30650 0.00008 0.00000 0.00010 0.00010 2.30659 R24 2.66422 0.00034 0.00000 -0.00325 -0.00329 2.66093 R25 2.30663 -0.00012 0.00000 -0.00062 -0.00062 2.30601 A1 2.06052 0.00020 0.00000 0.00492 0.00425 2.06478 A2 2.10760 -0.00015 0.00000 -0.00269 -0.00241 2.10519 A3 2.10252 -0.00004 0.00000 -0.00463 -0.00434 2.09818 A4 1.60797 -0.00008 0.00000 0.01607 0.01691 1.62487 A5 2.09770 -0.00059 0.00000 -0.03011 -0.03125 2.06644 A6 2.10122 0.00042 0.00000 0.01029 0.01020 2.11142 A7 1.73925 0.00033 0.00000 0.02725 0.02681 1.76606 A8 1.70523 -0.00015 0.00000 -0.00517 -0.00520 1.70003 A9 2.01928 0.00013 0.00000 0.00514 0.00554 2.02482 A10 2.06007 0.00028 0.00000 0.00668 0.00591 2.06598 A11 2.10233 0.00004 0.00000 -0.00539 -0.00499 2.09734 A12 2.10857 -0.00030 0.00000 -0.00316 -0.00284 2.10574 A13 2.08065 -0.00016 0.00000 0.02111 0.01961 2.10027 A14 1.62632 0.00032 0.00000 -0.00300 -0.00229 1.62403 A15 2.09997 0.00008 0.00000 0.00103 0.00119 2.10116 A16 1.75071 -0.00002 0.00000 -0.04500 -0.04517 1.70555 A17 2.02721 0.00003 0.00000 -0.00792 -0.00732 2.01989 A18 1.70090 -0.00020 0.00000 0.01327 0.01305 1.71395 A19 1.86779 -0.00026 0.00000 0.01779 0.01715 1.88494 A20 1.71919 0.00035 0.00000 0.00746 0.00769 1.72687 A21 1.57855 0.00004 0.00000 -0.01119 -0.01089 1.56766 A22 1.86988 -0.00019 0.00000 -0.00619 -0.00638 1.86350 A23 2.20125 -0.00004 0.00000 -0.00665 -0.00632 2.19493 A24 2.10099 0.00019 0.00000 0.00717 0.00703 2.10801 A25 1.97838 0.00022 0.00000 0.00491 0.00116 1.97954 A26 1.86721 0.00006 0.00000 0.01806 0.01898 1.88619 A27 1.92768 -0.00008 0.00000 -0.00895 -0.00758 1.92010 A28 1.90573 -0.00023 0.00000 -0.00465 -0.00351 1.90222 A29 1.92140 0.00001 0.00000 -0.00022 0.00073 1.92213 A30 1.85872 0.00002 0.00000 -0.00958 -0.01011 1.84861 A31 1.88233 -0.00034 0.00000 -0.02084 -0.02143 1.86090 A32 1.74835 0.00057 0.00000 0.00208 0.00229 1.75064 A33 1.55821 -0.00005 0.00000 0.00566 0.00583 1.56403 A34 1.86531 -0.00017 0.00000 0.00095 0.00077 1.86608 A35 2.20129 0.00004 0.00000 -0.00127 -0.00103 2.20026 A36 2.09563 0.00007 0.00000 0.00731 0.00720 2.10283 A37 1.98127 0.00005 0.00000 0.00754 0.00390 1.98517 A38 1.92306 -0.00014 0.00000 0.00020 0.00118 1.92424 A39 1.87854 0.00000 0.00000 -0.01733 -0.01612 1.86241 A40 1.91900 0.00014 0.00000 0.00099 0.00216 1.92116 A41 1.90702 -0.00015 0.00000 -0.00653 -0.00560 1.90142 A42 1.84983 0.00010 0.00000 0.01525 0.01473 1.86455 A43 1.90471 -0.00032 0.00000 -0.00283 -0.00304 1.90167 A44 2.35258 0.00016 0.00000 0.00366 0.00377 2.35635 A45 2.02588 0.00016 0.00000 -0.00082 -0.00072 2.02516 A46 1.88171 0.00093 0.00000 0.00855 0.00827 1.88998 A47 1.90292 -0.00026 0.00000 -0.00055 -0.00061 1.90231 A48 2.35334 0.00019 0.00000 0.00004 -0.00013 2.35321 A49 2.02691 0.00007 0.00000 0.00063 0.00047 2.02739 D1 1.19560 0.00021 0.00000 0.01467 0.01424 1.20984 D2 -0.59264 -0.00003 0.00000 -0.02187 -0.02116 -0.61380 D3 2.94463 0.00006 0.00000 0.01980 0.02007 2.96470 D4 -1.77725 0.00016 0.00000 0.03112 0.03053 -1.74672 D5 2.71770 -0.00008 0.00000 -0.00543 -0.00487 2.71283 D6 -0.02822 0.00001 0.00000 0.03624 0.03636 0.00814 D7 0.01162 0.00002 0.00000 -0.01518 -0.01521 -0.00359 D8 -2.96402 -0.00008 0.00000 -0.00229 -0.00256 -2.96657 D9 2.98498 0.00006 0.00000 -0.03138 -0.03124 2.95374 D10 0.00935 -0.00004 0.00000 -0.01849 -0.01859 -0.00925 D11 -1.08613 0.00050 0.00000 0.04347 0.04333 -1.04280 D12 -3.02231 0.00064 0.00000 0.04237 0.04233 -2.97998 D13 1.15200 0.00041 0.00000 0.03635 0.03642 1.18842 D14 1.02772 -0.00008 0.00000 0.02015 0.01953 1.04725 D15 -0.90846 0.00006 0.00000 0.01905 0.01853 -0.88993 D16 -3.01734 -0.00017 0.00000 0.01303 0.01262 -3.00472 D17 3.08422 0.00010 0.00000 0.03076 0.03055 3.11477 D18 1.14804 0.00024 0.00000 0.02966 0.02954 1.17759 D19 -0.96084 0.00001 0.00000 0.02364 0.02364 -0.93720 D20 0.52294 -0.00009 0.00000 0.11321 0.11283 0.63577 D21 2.68383 0.00001 0.00000 0.12020 0.11948 2.80330 D22 -1.58988 0.00007 0.00000 0.12879 0.12859 -1.46129 D23 -1.19089 -0.00005 0.00000 0.08518 0.08547 -1.10542 D24 0.97000 0.00005 0.00000 0.09217 0.09212 1.06211 D25 2.97947 0.00011 0.00000 0.10076 0.10123 3.08070 D26 -2.99655 -0.00010 0.00000 0.07502 0.07517 -2.92137 D27 -0.83566 0.00001 0.00000 0.08201 0.08182 -0.75384 D28 1.17382 0.00006 0.00000 0.09060 0.09093 1.26475 D29 0.61186 -0.00008 0.00000 -0.03113 -0.03180 0.58006 D30 -1.19762 -0.00022 0.00000 0.01884 0.01872 -1.17890 D31 -2.95248 -0.00020 0.00000 0.00495 0.00462 -2.94786 D32 -2.69631 0.00005 0.00000 -0.04429 -0.04472 -2.74103 D33 1.77740 -0.00009 0.00000 0.00568 0.00579 1.78319 D34 0.02253 -0.00007 0.00000 -0.00821 -0.00830 0.01423 D35 -0.63009 0.00003 0.00000 0.12458 0.12449 -0.50560 D36 1.47151 -0.00008 0.00000 0.13404 0.13391 1.60542 D37 -2.79557 -0.00007 0.00000 0.12815 0.12851 -2.66706 D38 1.10782 0.00036 0.00000 0.10004 0.09941 1.20722 D39 -3.07377 0.00024 0.00000 0.10949 0.10883 -2.96495 D40 -1.05766 0.00025 0.00000 0.10361 0.10343 -0.95423 D41 2.91707 0.00013 0.00000 0.08822 0.08805 3.00512 D42 -1.26452 0.00001 0.00000 0.09768 0.09747 -1.16705 D43 0.75159 0.00002 0.00000 0.09179 0.09207 0.84366 D44 0.98899 0.00004 0.00000 0.02891 0.02888 1.01786 D45 2.93621 -0.00001 0.00000 0.02414 0.02388 2.96010 D46 -1.24465 0.00010 0.00000 0.03292 0.03264 -1.21200 D47 -1.11344 0.00013 0.00000 0.01559 0.01641 -1.09703 D48 0.83379 0.00008 0.00000 0.01082 0.01141 0.84521 D49 2.93612 0.00019 0.00000 0.01960 0.02017 2.95629 D50 3.10333 0.00016 0.00000 0.03131 0.03157 3.13490 D51 -1.23262 0.00010 0.00000 0.02654 0.02658 -1.20605 D52 0.86970 0.00022 0.00000 0.03532 0.03534 0.90504 D53 0.05490 0.00015 0.00000 -0.03710 -0.03708 0.01783 D54 -1.81177 -0.00029 0.00000 -0.03119 -0.03117 -1.84294 D55 1.84614 -0.00018 0.00000 -0.04727 -0.04729 1.79885 D56 1.88475 0.00036 0.00000 -0.02409 -0.02417 1.86058 D57 0.01808 -0.00007 0.00000 -0.01819 -0.01826 -0.00019 D58 -2.60720 0.00003 0.00000 -0.03427 -0.03438 -2.64158 D59 -1.75145 0.00033 0.00000 -0.03360 -0.03352 -1.78497 D60 2.66506 -0.00010 0.00000 -0.02770 -0.02761 2.63745 D61 0.03979 0.00000 0.00000 -0.04377 -0.04372 -0.00394 D62 1.91257 -0.00013 0.00000 0.01400 0.01351 1.92608 D63 -1.22404 -0.00028 0.00000 -0.01804 -0.01847 -1.24251 D64 -0.02192 0.00007 0.00000 -0.00642 -0.00624 -0.02816 D65 3.12465 -0.00008 0.00000 -0.03846 -0.03822 3.08643 D66 -2.70295 0.00017 0.00000 0.00681 0.00680 -2.69615 D67 0.44362 0.00002 0.00000 -0.02523 -0.02518 0.41845 D68 0.07186 -0.00021 0.00000 -0.16011 -0.16040 -0.08854 D69 -2.09124 -0.00017 0.00000 -0.16664 -0.16650 -2.25774 D70 2.16861 -0.00029 0.00000 -0.18183 -0.18224 1.98637 D71 -2.00775 -0.00027 0.00000 -0.18285 -0.18275 -2.19050 D72 2.11234 -0.00022 0.00000 -0.18938 -0.18885 1.92349 D73 0.08900 -0.00034 0.00000 -0.20457 -0.20460 -0.11559 D74 2.24076 -0.00016 0.00000 -0.16844 -0.16895 2.07181 D75 0.07766 -0.00011 0.00000 -0.17497 -0.17504 -0.09739 D76 -1.94568 -0.00023 0.00000 -0.19016 -0.19079 -2.13647 D77 -1.96909 0.00026 0.00000 0.05891 0.05932 -1.90977 D78 1.17841 0.00016 0.00000 0.05604 0.05639 1.23480 D79 -0.00865 0.00007 0.00000 0.03728 0.03709 0.02844 D80 3.13885 -0.00003 0.00000 0.03441 0.03415 -3.11018 D81 2.65407 -0.00004 0.00000 0.04931 0.04935 2.70342 D82 -0.48162 -0.00014 0.00000 0.04643 0.04642 -0.43520 D83 -0.00510 -0.00002 0.00000 -0.04127 -0.04121 -0.04631 D84 3.13183 0.00005 0.00000 -0.03898 -0.03888 3.09295 D85 0.01639 -0.00001 0.00000 0.02996 0.02981 0.04619 D86 -3.12914 0.00010 0.00000 0.05527 0.05508 -3.07407 Item Value Threshold Converged? Maximum Force 0.002910 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.265436 0.001800 NO RMS Displacement 0.059244 0.001200 NO Predicted change in Energy=-1.127504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865785 0.701782 -0.611450 2 6 0 1.237530 0.831664 0.627626 3 6 0 1.065352 0.536666 -1.746965 4 6 0 -0.305120 0.506140 -1.584663 5 6 0 0.576168 -1.211507 0.637175 6 6 0 -0.954894 1.320023 -0.519747 7 6 0 -0.252155 -1.410534 -0.501312 8 6 0 -0.062302 1.556498 0.690364 9 6 0 -1.653605 -1.477232 -0.010285 10 8 0 -1.659358 -1.283411 1.386385 11 6 0 -0.325783 -1.157276 1.820461 12 8 0 -0.159364 -1.056345 3.025128 13 8 0 -2.742957 -1.657216 -0.530646 14 1 0 2.953488 0.555004 -0.675117 15 1 0 1.817625 0.797550 1.564054 16 1 0 1.522058 0.267621 -2.710937 17 1 0 -0.958522 0.198138 -2.417339 18 1 0 1.612696 -1.542950 0.738706 19 1 0 -1.239631 2.314251 -0.964845 20 1 0 -1.919171 0.837354 -0.200946 21 1 0 0.035649 -1.916166 -1.424960 22 1 0 -0.612026 1.288612 1.633502 23 1 0 0.181865 2.654280 0.755748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395307 0.000000 3 C 1.399054 2.399032 0.000000 4 C 2.387101 2.716608 1.380387 0.000000 5 C 2.623519 2.147566 2.996587 2.943390 0.000000 6 C 2.889094 2.522238 2.490202 1.489516 3.176675 7 C 2.993272 2.919095 2.660651 2.202292 1.421929 8 C 2.478463 1.489592 2.872670 2.517531 2.841184 9 C 4.182775 3.754544 3.803232 2.868944 2.337029 10 O 4.512092 3.666227 4.533720 3.723383 2.358827 11 C 3.764738 2.796906 4.187030 3.789755 1.488832 12 O 4.518510 3.356174 5.177884 4.869576 2.503478 13 O 5.178021 4.835328 4.560238 3.425508 3.546696 14 H 1.099407 2.172140 2.171234 3.383518 3.239494 15 H 2.178143 1.102076 3.405411 3.808594 2.537052 16 H 2.171288 3.397809 1.100094 2.159622 3.780527 17 H 3.389927 3.807337 2.158719 1.102338 3.697624 18 H 2.631690 2.406632 3.286784 3.643464 1.092956 19 H 3.516896 3.297023 3.014045 2.127616 4.277215 20 H 3.809565 3.263637 3.374606 2.151636 3.335715 21 H 3.296187 3.634308 2.679620 2.451366 2.245240 22 H 3.394661 2.154401 3.847931 3.326114 2.941950 23 H 2.918401 2.110160 3.395351 3.213905 3.887653 6 7 8 9 10 6 C 0.000000 7 C 2.819596 0.000000 8 C 1.522173 3.203032 0.000000 9 C 2.927863 1.486479 3.496666 0.000000 10 O 3.302647 2.357920 3.331683 1.410067 0.000000 11 C 3.465453 2.336705 2.951459 2.284100 1.408103 12 O 4.341213 3.545397 3.505351 3.409345 2.233164 13 O 3.472929 2.503159 4.359442 1.220597 2.233590 14 H 3.985580 3.764265 3.458688 5.079104 5.376608 15 H 3.507430 3.664064 2.207592 4.438763 4.056030 16 H 3.470469 3.293399 3.967399 4.519167 5.414348 17 H 2.204426 2.599603 3.508015 3.013953 4.141797 18 H 4.046336 2.243401 3.523426 3.351720 3.345622 19 H 1.125912 3.881237 2.167951 3.931654 4.318290 20 H 1.124471 2.814634 2.181643 2.337560 2.661722 21 H 3.503356 1.091613 4.067380 2.246675 3.343216 22 H 2.180602 3.460105 1.124041 3.381836 2.788059 23 H 2.167799 4.276832 1.126507 4.585319 4.392404 11 12 13 14 15 11 C 0.000000 12 O 1.220289 0.000000 13 O 3.408867 4.436161 0.000000 14 H 4.462446 5.096872 6.112632 0.000000 15 H 2.912265 3.078985 5.586819 2.522479 0.000000 16 H 5.096902 6.122296 5.162269 2.505224 4.317839 17 H 4.494046 5.642059 3.191576 4.297268 4.890580 18 H 2.253139 2.933378 4.538284 2.863220 2.490208 19 H 4.543627 5.333646 4.268614 4.556440 4.247650 20 H 3.256305 4.134074 2.647679 4.903812 4.132851 21 H 3.352506 4.536585 2.930445 3.896502 4.412923 22 H 2.469667 2.764118 4.231111 4.310544 2.479752 23 H 3.989897 4.362942 5.366413 3.759818 2.603175 16 17 18 19 20 16 H 0.000000 17 H 2.498860 0.000000 18 H 3.896975 4.427546 0.000000 19 H 3.855445 2.581995 5.090762 0.000000 20 H 4.297291 2.498769 4.361522 1.796258 0.000000 21 H 2.938039 2.538400 2.703297 4.442350 3.591853 22 H 4.946805 4.209335 3.710497 2.863081 2.297272 23 H 4.417031 4.171522 4.434445 2.257590 2.937829 21 22 23 21 H 0.000000 22 H 4.477083 0.000000 23 H 5.066147 1.807143 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295481 -0.713980 -0.659020 2 6 0 1.345374 -1.358979 0.133542 3 6 0 2.323503 0.684787 -0.654896 4 6 0 1.407591 1.356913 0.129208 5 6 0 -0.291300 -0.710674 -1.096515 6 6 0 0.952238 0.773483 1.421849 7 6 0 -0.298795 0.711215 -1.104248 8 6 0 0.982531 -0.748244 1.442829 9 6 0 -1.429304 1.142545 -0.240811 10 8 0 -2.055644 0.000102 0.298459 11 6 0 -1.419770 -1.141489 -0.226127 12 8 0 -1.898754 -2.217922 0.091634 13 8 0 -1.907527 2.218220 0.081806 14 1 0 2.884080 -1.277013 -1.397424 15 1 0 1.171555 -2.443342 0.041268 16 1 0 2.941719 1.227518 -1.385280 17 1 0 1.275355 2.446102 0.022764 18 1 0 0.067327 -1.351916 -1.905680 19 1 0 1.623118 1.164545 2.237120 20 1 0 -0.080611 1.143421 1.668433 21 1 0 0.054454 1.351335 -1.914853 22 1 0 -0.005588 -1.148936 1.798543 23 1 0 1.758698 -1.088368 2.185055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206243 0.8795203 0.6736554 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 470.4802316705 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.013690 -0.000665 -0.014499 Ang= -2.29 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) = -0.496361525360E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 0.002016511 -0.001831542 0.001017033 2 6 0.000519777 0.001977765 -0.003376140 3 6 0.012238993 -0.001154412 -0.000334034 4 6 -0.013302356 0.000526123 0.001271621 5 6 -0.008131411 -0.002072447 -0.010379726 6 6 -0.000499449 0.000356004 0.000782688 7 6 0.007677182 0.000902380 0.010300271 8 6 -0.001266410 0.000280050 0.001517400 9 6 0.002115730 0.000690870 0.000068324 10 8 -0.001749515 -0.000979301 0.001364471 11 6 0.000206866 -0.001432058 -0.001986105 12 8 0.000109053 0.001178729 0.000231761 13 8 0.000099091 0.000029464 0.000080566 14 1 0.000261090 0.000475236 -0.000237419 15 1 0.000237991 -0.000095952 -0.000281889 16 1 0.000644363 0.000373332 -0.000067682 17 1 -0.000585156 -0.000677785 0.000305129 18 1 -0.000626454 -0.000535899 0.000037662 19 1 0.000571054 -0.000218955 -0.000702888 20 1 -0.000233765 0.001053730 0.000156769 21 1 0.000441141 0.001054134 -0.000099050 22 1 -0.000079622 -0.000022726 -0.000432183 23 1 -0.000664703 0.000123259 0.000763420 ------------------------------------------------------------------- Cartesian Forces: Max 0.013302356 RMS 0.003249711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011449176 RMS 0.001475691 Search for a saddle point. Step number 31 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 11 17 20 21 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08753 -0.00177 0.00203 0.00796 0.00863 Eigenvalues --- 0.01024 0.01242 0.01529 0.01739 0.02241 Eigenvalues --- 0.02351 0.02677 0.03037 0.03270 0.03539 Eigenvalues --- 0.03635 0.03674 0.03781 0.03865 0.04007 Eigenvalues --- 0.04203 0.04257 0.04453 0.04589 0.05874 Eigenvalues --- 0.06105 0.06430 0.06524 0.06909 0.07733 Eigenvalues --- 0.08315 0.09482 0.09575 0.10365 0.12335 Eigenvalues --- 0.13075 0.13967 0.16403 0.17022 0.21767 Eigenvalues --- 0.28141 0.29520 0.30188 0.31746 0.32767 Eigenvalues --- 0.32932 0.33079 0.33108 0.34065 0.34786 Eigenvalues --- 0.34810 0.35436 0.36529 0.37723 0.38160 Eigenvalues --- 0.40423 0.46062 0.47071 0.50024 0.56243 Eigenvalues --- 0.71514 1.22785 1.24429 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D66 1 -0.58350 -0.56176 0.14357 -0.13982 0.12457 D58 D32 R7 D5 D35 1 0.12186 0.11899 0.11783 -0.11478 -0.10622 RFO step: Lambda0=1.732022018D-05 Lambda=-1.77254293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08045104 RMS(Int)= 0.00257473 Iteration 2 RMS(Cart)= 0.00319504 RMS(Int)= 0.00100723 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00100723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63675 -0.00040 0.00000 0.00471 0.00490 2.64164 R2 2.64383 -0.00235 0.00000 -0.00678 -0.00699 2.63684 R3 2.07758 0.00021 0.00000 -0.00016 -0.00016 2.07742 R4 4.05831 0.00213 0.00000 0.09334 0.09324 4.15156 R5 2.81492 0.00249 0.00000 0.00132 0.00157 2.81649 R6 2.08262 -0.00011 0.00000 -0.00286 -0.00286 2.07976 R7 2.60855 0.01145 0.00000 0.01675 0.01636 2.62491 R8 2.07888 0.00024 0.00000 -0.00131 -0.00131 2.07757 R9 2.81478 0.00039 0.00000 -0.00367 -0.00335 2.81143 R10 4.16173 0.00003 0.00000 -0.11423 -0.11442 4.04731 R11 2.08312 0.00031 0.00000 0.00189 0.00189 2.08501 R12 2.68706 -0.01065 0.00000 0.00279 0.00234 2.68940 R13 2.81349 0.00004 0.00000 -0.00479 -0.00474 2.80874 R14 2.06539 -0.00043 0.00000 -0.00145 -0.00145 2.06394 R15 2.87649 -0.00002 0.00000 0.01037 0.01109 2.88758 R16 2.12767 -0.00006 0.00000 0.00036 0.00036 2.12803 R17 2.12494 -0.00021 0.00000 -0.00148 -0.00148 2.12346 R18 2.80904 -0.00036 0.00000 0.00422 0.00422 2.81326 R19 2.06285 -0.00029 0.00000 0.00313 0.00313 2.06598 R20 2.12413 -0.00032 0.00000 -0.00004 -0.00004 2.12409 R21 2.12879 0.00002 0.00000 -0.00054 -0.00054 2.12825 R22 2.66464 -0.00108 0.00000 -0.00396 -0.00404 2.66060 R23 2.30659 -0.00013 0.00000 -0.00021 -0.00021 2.30638 R24 2.66093 -0.00106 0.00000 0.00370 0.00365 2.66458 R25 2.30601 0.00034 0.00000 0.00074 0.00074 2.30675 A1 2.06478 -0.00053 0.00000 0.00976 0.00970 2.07448 A2 2.10519 0.00049 0.00000 -0.00838 -0.00861 2.09658 A3 2.09818 0.00004 0.00000 0.00388 0.00361 2.10179 A4 1.62487 -0.00018 0.00000 0.00751 0.00741 1.63228 A5 2.06644 0.00261 0.00000 0.01093 0.01026 2.07670 A6 2.11142 -0.00197 0.00000 -0.00198 -0.00288 2.10854 A7 1.76606 -0.00081 0.00000 -0.06829 -0.06977 1.69629 A8 1.70003 0.00072 0.00000 -0.00332 -0.00160 1.69843 A9 2.02482 -0.00055 0.00000 0.01734 0.01685 2.04167 A10 2.06598 -0.00134 0.00000 -0.00734 -0.00788 2.05811 A11 2.09734 0.00001 0.00000 0.00653 0.00665 2.10398 A12 2.10574 0.00129 0.00000 0.00216 0.00245 2.10819 A13 2.10027 0.00026 0.00000 -0.01293 -0.01345 2.08682 A14 1.62403 -0.00158 0.00000 -0.01452 -0.01452 1.60951 A15 2.10116 0.00006 0.00000 0.00174 0.00112 2.10228 A16 1.70555 0.00065 0.00000 0.07794 0.07641 1.78195 A17 2.01989 -0.00011 0.00000 -0.00269 -0.00222 2.01767 A18 1.71395 0.00043 0.00000 -0.02523 -0.02391 1.69005 A19 1.88494 0.00090 0.00000 -0.00705 -0.01166 1.87328 A20 1.72687 -0.00027 0.00000 0.07309 0.07492 1.80179 A21 1.56766 -0.00063 0.00000 -0.05535 -0.05348 1.51418 A22 1.86350 0.00048 0.00000 -0.00128 -0.00138 1.86211 A23 2.19493 0.00008 0.00000 0.00977 0.00972 2.20464 A24 2.10801 -0.00058 0.00000 -0.00902 -0.00853 2.09949 A25 1.97954 -0.00075 0.00000 0.00014 -0.00168 1.97785 A26 1.88619 0.00001 0.00000 -0.01490 -0.01438 1.87181 A27 1.92010 0.00042 0.00000 0.00948 0.01006 1.93015 A28 1.90222 0.00075 0.00000 -0.00294 -0.00200 1.90021 A29 1.92213 -0.00020 0.00000 -0.00428 -0.00422 1.91791 A30 1.84861 -0.00019 0.00000 0.01307 0.01285 1.86145 A31 1.86090 0.00130 0.00000 0.01273 0.00814 1.86904 A32 1.75064 -0.00128 0.00000 -0.06760 -0.06581 1.68483 A33 1.56403 -0.00031 0.00000 0.05749 0.05947 1.62351 A34 1.86608 0.00069 0.00000 0.00156 0.00158 1.86766 A35 2.20026 -0.00031 0.00000 -0.01435 -0.01456 2.18570 A36 2.10283 -0.00030 0.00000 0.00660 0.00707 2.10990 A37 1.98517 -0.00023 0.00000 0.00430 0.00246 1.98763 A38 1.92424 0.00078 0.00000 -0.00130 -0.00064 1.92359 A39 1.86241 -0.00020 0.00000 0.01631 0.01677 1.87919 A40 1.92116 -0.00075 0.00000 -0.00411 -0.00412 1.91704 A41 1.90142 0.00068 0.00000 -0.00274 -0.00176 1.89966 A42 1.86455 -0.00026 0.00000 -0.01306 -0.01335 1.85120 A43 1.90167 0.00133 0.00000 -0.00215 -0.00235 1.89932 A44 2.35635 -0.00063 0.00000 -0.00264 -0.00255 2.35380 A45 2.02516 -0.00070 0.00000 0.00481 0.00489 2.03005 A46 1.88998 -0.00377 0.00000 0.00230 0.00196 1.89194 A47 1.90231 0.00128 0.00000 0.00150 0.00137 1.90369 A48 2.35321 -0.00077 0.00000 0.00282 0.00286 2.35607 A49 2.02739 -0.00051 0.00000 -0.00414 -0.00408 2.02331 D1 1.20984 -0.00066 0.00000 -0.04042 -0.04255 1.16729 D2 -0.61380 -0.00013 0.00000 0.03191 0.03188 -0.58192 D3 2.96470 -0.00025 0.00000 -0.04000 -0.04034 2.92436 D4 -1.74672 -0.00065 0.00000 -0.07292 -0.07430 -1.82101 D5 2.71283 -0.00013 0.00000 -0.00059 0.00013 2.71296 D6 0.00814 -0.00025 0.00000 -0.07251 -0.07209 -0.06395 D7 -0.00359 -0.00016 0.00000 -0.01118 -0.01107 -0.01466 D8 -2.96657 -0.00004 0.00000 -0.01983 -0.01912 -2.98569 D9 2.95374 -0.00011 0.00000 0.01984 0.01944 2.97318 D10 -0.00925 0.00000 0.00000 0.01119 0.01139 0.00214 D11 -1.04280 -0.00193 0.00000 0.13435 0.13305 -0.90975 D12 -2.97998 -0.00260 0.00000 0.10796 0.10696 -2.87302 D13 1.18842 -0.00187 0.00000 0.12052 0.12080 1.30921 D14 1.04725 0.00059 0.00000 0.13562 0.13408 1.18134 D15 -0.88993 -0.00008 0.00000 0.10923 0.10800 -0.78194 D16 -3.00472 0.00064 0.00000 0.12179 0.12183 -2.88289 D17 3.11477 0.00001 0.00000 0.13544 0.13483 -3.03358 D18 1.17759 -0.00066 0.00000 0.10906 0.10874 1.28633 D19 -0.93720 0.00007 0.00000 0.12161 0.12258 -0.81462 D20 0.63577 0.00084 0.00000 -0.08206 -0.08191 0.55386 D21 2.80330 0.00030 0.00000 -0.08531 -0.08603 2.71728 D22 -1.46129 0.00028 0.00000 -0.09238 -0.09287 -1.55416 D23 -1.10542 0.00076 0.00000 -0.05431 -0.05268 -1.15810 D24 1.06211 0.00021 0.00000 -0.05756 -0.05680 1.00531 D25 3.08070 0.00019 0.00000 -0.06462 -0.06364 3.01706 D26 -2.92137 0.00055 0.00000 -0.01837 -0.01724 -2.93862 D27 -0.75384 0.00001 0.00000 -0.02162 -0.02136 -0.77520 D28 1.26475 -0.00001 0.00000 -0.02869 -0.02820 1.23655 D29 0.58006 0.00019 0.00000 0.03951 0.03947 0.61954 D30 -1.17890 0.00035 0.00000 -0.04078 -0.03862 -1.21752 D31 -2.94786 0.00079 0.00000 -0.00266 -0.00204 -2.94989 D32 -2.74103 -0.00006 0.00000 0.04865 0.04799 -2.69304 D33 1.78319 0.00009 0.00000 -0.03163 -0.03010 1.75309 D34 0.01423 0.00054 0.00000 0.00648 0.00648 0.02071 D35 -0.50560 0.00011 0.00000 -0.08768 -0.08780 -0.59340 D36 1.60542 0.00059 0.00000 -0.10175 -0.10129 1.50413 D37 -2.66706 0.00060 0.00000 -0.08943 -0.08875 -2.75581 D38 1.20722 -0.00130 0.00000 -0.06008 -0.06193 1.14530 D39 -2.96495 -0.00082 0.00000 -0.07415 -0.07542 -3.04036 D40 -0.95423 -0.00081 0.00000 -0.06183 -0.06288 -1.01711 D41 3.00512 -0.00049 0.00000 -0.04847 -0.04910 2.95602 D42 -1.16705 -0.00001 0.00000 -0.06254 -0.06259 -1.22964 D43 0.84366 0.00000 0.00000 -0.05022 -0.05005 0.79361 D44 1.01786 0.00021 0.00000 0.13128 0.13197 1.14983 D45 2.96010 0.00086 0.00000 0.11050 0.11090 3.07100 D46 -1.21200 0.00037 0.00000 0.12236 0.12155 -1.09045 D47 -1.09703 0.00015 0.00000 0.13599 0.13702 -0.96001 D48 0.84521 0.00081 0.00000 0.11521 0.11595 0.96116 D49 2.95629 0.00031 0.00000 0.12706 0.12660 3.08289 D50 3.13490 0.00002 0.00000 0.12636 0.12727 -3.02101 D51 -1.20605 0.00067 0.00000 0.10557 0.10621 -1.09984 D52 0.90504 0.00017 0.00000 0.11743 0.11685 1.02189 D53 0.01783 -0.00094 0.00000 -0.14674 -0.14670 -0.12888 D54 -1.84294 -0.00032 0.00000 -0.07683 -0.07704 -1.91998 D55 1.79885 -0.00045 0.00000 -0.06717 -0.06835 1.73051 D56 1.86058 -0.00069 0.00000 -0.06781 -0.06753 1.79305 D57 -0.00019 -0.00006 0.00000 0.00211 0.00213 0.00195 D58 -2.64158 -0.00019 0.00000 0.01176 0.01082 -2.63076 D59 -1.78497 -0.00088 0.00000 -0.07221 -0.07115 -1.85611 D60 2.63745 -0.00026 0.00000 -0.00230 -0.00148 2.63597 D61 -0.00394 -0.00039 0.00000 0.00736 0.00720 0.00327 D62 1.92608 0.00105 0.00000 0.04067 0.03793 1.96401 D63 -1.24251 0.00124 0.00000 0.04938 0.04713 -1.19538 D64 -0.02816 0.00005 0.00000 0.02029 0.02074 -0.00742 D65 3.08643 0.00023 0.00000 0.02901 0.02994 3.11637 D66 -2.69615 0.00002 0.00000 0.01803 0.01790 -2.67825 D67 0.41845 0.00021 0.00000 0.02675 0.02710 0.44554 D68 -0.08854 0.00072 0.00000 0.10251 0.10256 0.01403 D69 -2.25774 0.00045 0.00000 0.10425 0.10481 -2.15292 D70 1.98637 0.00079 0.00000 0.12395 0.12419 2.11056 D71 -2.19050 0.00067 0.00000 0.12342 0.12323 -2.06727 D72 1.92349 0.00040 0.00000 0.12516 0.12548 2.04897 D73 -0.11559 0.00074 0.00000 0.14486 0.14486 0.02926 D74 2.07181 0.00058 0.00000 0.11177 0.11129 2.18311 D75 -0.09739 0.00030 0.00000 0.11351 0.11354 0.01616 D76 -2.13647 0.00065 0.00000 0.13321 0.13292 -2.00355 D77 -1.90977 -0.00106 0.00000 -0.01137 -0.00842 -1.91818 D78 1.23480 -0.00081 0.00000 -0.01977 -0.01730 1.21749 D79 0.02844 0.00006 0.00000 -0.02377 -0.02430 0.00414 D80 -3.11018 0.00031 0.00000 -0.03217 -0.03319 3.13982 D81 2.70342 0.00015 0.00000 -0.03989 -0.03989 2.66353 D82 -0.43520 0.00041 0.00000 -0.04829 -0.04878 -0.48398 D83 -0.04631 0.00010 0.00000 0.03668 0.03748 -0.00883 D84 3.09295 -0.00010 0.00000 0.04327 0.04449 3.13744 D85 0.04619 -0.00014 0.00000 -0.03521 -0.03611 0.01009 D86 -3.07407 -0.00028 0.00000 -0.04221 -0.04344 -3.11751 Item Value Threshold Converged? Maximum Force 0.011449 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.338407 0.001800 NO RMS Displacement 0.080271 0.001200 NO Predicted change in Energy=-1.238254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862997 0.707985 -0.674550 2 6 0 1.305612 0.874401 0.596570 3 6 0 1.012166 0.505024 -1.761709 4 6 0 -0.354725 0.461088 -1.518562 5 6 0 0.554144 -1.188070 0.685536 6 6 0 -0.942091 1.336381 -0.468686 7 6 0 -0.197596 -1.416941 -0.501021 8 6 0 -0.012312 1.558773 0.723354 9 6 0 -1.627824 -1.511915 -0.098913 10 8 0 -1.720328 -1.337346 1.295084 11 6 0 -0.420369 -1.147093 1.807052 12 8 0 -0.338441 -1.007026 3.016899 13 8 0 -2.678714 -1.693924 -0.692280 14 1 0 2.950258 0.593306 -0.789546 15 1 0 1.935486 0.833008 1.498114 16 1 0 1.418176 0.226370 -2.744658 17 1 0 -1.052146 0.126214 -2.305213 18 1 0 1.587992 -1.491191 0.864848 19 1 0 -1.163490 2.330808 -0.948488 20 1 0 -1.925431 0.923581 -0.114691 21 1 0 0.170706 -1.934056 -1.391069 22 1 0 -0.525268 1.241071 1.671700 23 1 0 0.184529 2.662501 0.830168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397898 0.000000 3 C 1.395356 2.405001 0.000000 4 C 2.385708 2.720539 1.389044 0.000000 5 C 2.675435 2.196908 3.010873 2.898933 0.000000 6 C 2.881976 2.529895 2.486401 1.487742 3.153380 7 C 2.965040 2.952049 2.597462 2.141746 1.423170 8 C 2.488927 1.490424 2.887123 2.519592 2.804897 9 C 4.176738 3.844899 3.715169 2.743889 2.341201 10 O 4.571986 3.812619 4.494979 3.607748 2.359461 11 C 3.848821 2.920739 4.185415 3.694626 1.486322 12 O 4.627568 3.478602 5.190908 4.767183 2.502946 13 O 5.137764 4.912462 4.427375 3.275324 3.550442 14 H 1.099324 2.169146 2.170045 3.387013 3.330245 15 H 2.177466 1.100561 3.403900 3.805749 2.579369 16 H 2.171443 3.405352 1.099400 2.168313 3.809648 17 H 3.390513 3.813025 2.168013 1.103340 3.640342 18 H 2.698471 2.397444 3.348917 3.642277 1.092188 19 H 3.445028 3.256500 2.954369 2.115404 4.242971 20 H 3.835637 3.308769 3.393720 2.156820 3.353764 21 H 3.218326 3.623003 2.606633 2.455412 2.239600 22 H 3.390115 2.154639 3.833244 3.288651 2.835203 23 H 2.983549 2.123370 3.472394 3.263977 3.870974 6 7 8 9 10 6 C 0.000000 7 C 2.852386 0.000000 8 C 1.528040 3.223088 0.000000 9 C 2.952923 1.488712 3.565828 0.000000 10 O 3.296264 2.356065 3.410528 1.407927 0.000000 11 C 3.408639 2.334448 2.943233 2.285551 1.410035 12 O 4.243260 3.544521 3.456882 3.409649 2.232346 13 O 3.499801 2.503847 4.437765 1.220484 2.235010 14 H 3.975613 3.746108 3.463787 5.086037 5.466944 15 H 3.521667 3.689017 2.218311 4.554815 4.256364 16 H 3.461652 3.216379 3.981042 4.393144 5.349292 17 H 2.202147 2.523231 3.507948 2.807602 3.943427 18 H 4.021790 2.249319 3.447212 3.357191 3.339723 19 H 1.126105 3.895998 2.171705 3.962815 4.335786 20 H 1.123687 2.934742 2.183074 2.453663 2.672326 21 H 3.575594 1.093270 4.087069 2.254458 3.338786 22 H 2.182676 3.448639 1.124019 3.453930 2.866748 23 H 2.171379 4.308124 1.126220 4.644736 4.454594 11 12 13 14 15 11 C 0.000000 12 O 1.220681 0.000000 13 O 3.412595 4.439225 0.000000 14 H 4.597004 5.278791 6.076695 0.000000 15 H 3.092943 3.295933 5.698601 2.514082 0.000000 16 H 5.097520 6.148374 4.968329 2.510853 4.317028 17 H 4.350997 5.488031 2.925778 4.305191 4.887822 18 H 2.244920 2.928632 4.546485 2.989635 2.433861 19 H 4.499003 5.248442 4.308134 4.468457 4.222904 20 H 3.200937 4.006575 2.784309 4.933241 4.185215 21 H 3.346141 4.533078 2.943665 3.804642 4.372467 22 H 2.394296 2.626482 4.340499 4.307739 2.500391 23 H 3.979097 4.303571 5.430880 3.815010 2.618979 16 17 18 19 20 16 H 0.000000 17 H 2.511102 0.000000 18 H 4.000922 4.431209 0.000000 19 H 3.784162 2.591011 5.046436 0.000000 20 H 4.310747 2.489339 4.374330 1.804455 0.000000 21 H 2.838278 2.564320 2.700739 4.490548 3.766832 22 H 4.930599 4.163694 3.547130 2.908649 2.291822 23 H 4.498444 4.218144 4.384526 2.256278 2.892842 21 22 23 21 H 0.000000 22 H 4.466135 0.000000 23 H 5.105137 1.797902 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360508 -0.526171 -0.709889 2 6 0 1.493552 -1.339253 0.025913 3 6 0 2.243466 0.859593 -0.595966 4 6 0 1.251441 1.362314 0.236259 5 6 0 -0.279918 -0.702522 -1.103594 6 6 0 0.909308 0.639089 1.490559 7 6 0 -0.302735 0.720402 -1.090225 8 6 0 1.035611 -0.878733 1.367395 9 6 0 -1.443303 1.129550 -0.225374 10 8 0 -2.077977 -0.026893 0.266650 11 6 0 -1.408417 -1.155613 -0.248986 12 8 0 -1.865906 -2.240658 0.072638 13 8 0 -1.913740 2.197928 0.130770 14 1 0 3.019328 -0.968527 -1.470671 15 1 0 1.415177 -2.416414 -0.185786 16 1 0 2.806433 1.524907 -1.266120 17 1 0 1.000854 2.436725 0.221867 18 1 0 0.085774 -1.335996 -1.914676 19 1 0 1.617783 1.000076 2.287969 20 1 0 -0.126061 0.909979 1.833054 21 1 0 0.045043 1.364407 -1.902350 22 1 0 0.057740 -1.365615 1.632219 23 1 0 1.781832 -1.244501 2.127487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199393 0.8804681 0.6734829 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 470.4281124891 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 -0.026909 0.000290 -0.015658 Ang= -3.57 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) = -0.493962540504E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 0.002532168 0.001313187 0.004847569 2 6 -0.005868743 -0.003484199 -0.007320212 3 6 0.008472137 0.000595562 0.000348057 4 6 -0.008369517 -0.002456311 -0.001954840 5 6 -0.004312378 -0.001132592 -0.009936184 6 6 0.002922011 0.001072528 0.004804017 7 6 0.005273343 0.003388225 0.010318534 8 6 -0.001428035 0.000876533 -0.000120842 9 6 0.002777297 -0.000446378 0.001466267 10 8 -0.002355082 0.000350280 0.001092181 11 6 0.000822543 -0.000606027 -0.001777724 12 8 -0.000037588 0.000404381 -0.000095114 13 8 -0.000000054 -0.000142229 0.000132350 14 1 0.000278956 -0.000455948 -0.000458934 15 1 -0.000231269 0.001146544 -0.000013026 16 1 0.000509102 -0.000138065 -0.000110545 17 1 -0.000195626 0.000286164 -0.000417535 18 1 -0.000566901 -0.001032698 -0.000755361 19 1 -0.000431362 -0.000223872 0.000103982 20 1 0.000270871 -0.000273302 -0.000143729 21 1 -0.000634108 0.000949013 0.000141158 22 1 0.000099583 0.000205488 0.000038293 23 1 0.000472653 -0.000196284 -0.000188361 ------------------------------------------------------------------- Cartesian Forces: Max 0.010318534 RMS 0.002977582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010579071 RMS 0.001358242 Search for a saddle point. Step number 32 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 19 20 21 26 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08738 0.00053 0.00417 0.00802 0.00894 Eigenvalues --- 0.01033 0.01244 0.01533 0.01740 0.02243 Eigenvalues --- 0.02357 0.02680 0.03060 0.03276 0.03540 Eigenvalues --- 0.03633 0.03678 0.03788 0.03830 0.04049 Eigenvalues --- 0.04217 0.04253 0.04464 0.04595 0.05881 Eigenvalues --- 0.06123 0.06429 0.06543 0.06923 0.07739 Eigenvalues --- 0.08327 0.09495 0.09682 0.10503 0.12341 Eigenvalues --- 0.13107 0.13975 0.16426 0.17029 0.21872 Eigenvalues --- 0.28260 0.29540 0.30411 0.31807 0.32772 Eigenvalues --- 0.32932 0.33078 0.33109 0.34076 0.34821 Eigenvalues --- 0.34842 0.35466 0.36830 0.37746 0.38167 Eigenvalues --- 0.40459 0.46168 0.47272 0.50160 0.56261 Eigenvalues --- 0.71681 1.22793 1.24438 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D66 1 0.58585 0.55876 -0.14494 0.14087 -0.12181 D58 D32 D5 R7 D35 1 -0.12104 -0.11783 0.11596 -0.11354 0.10620 RFO step: Lambda0=1.924096230D-06 Lambda=-1.87291398D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03497480 RMS(Int)= 0.00050785 Iteration 2 RMS(Cart)= 0.00066190 RMS(Int)= 0.00019663 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00019663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64164 -0.00328 0.00000 -0.01065 -0.01045 2.63119 R2 2.63684 -0.00181 0.00000 0.00303 0.00312 2.63997 R3 2.07742 0.00037 0.00000 0.00042 0.00042 2.07784 R4 4.15156 -0.00057 0.00000 -0.04056 -0.04056 4.11099 R5 2.81649 -0.00072 0.00000 -0.00485 -0.00481 2.81169 R6 2.07976 -0.00019 0.00000 0.00358 0.00358 2.08334 R7 2.62491 0.00739 0.00000 0.01466 0.01455 2.63946 R8 2.07757 0.00032 0.00000 0.00012 0.00012 2.07768 R9 2.81143 0.00162 0.00000 0.00831 0.00832 2.81975 R10 4.04731 -0.00045 0.00000 0.04192 0.04183 4.08914 R11 2.08501 0.00033 0.00000 -0.00200 -0.00200 2.08301 R12 2.68940 -0.01058 0.00000 -0.03105 -0.03117 2.65823 R13 2.80874 -0.00011 0.00000 0.00362 0.00364 2.81238 R14 2.06394 -0.00037 0.00000 0.00066 0.00066 2.06460 R15 2.88758 -0.00357 0.00000 -0.01442 -0.01435 2.87323 R16 2.12803 -0.00016 0.00000 -0.00020 -0.00020 2.12783 R17 2.12346 -0.00018 0.00000 0.00095 0.00095 2.12441 R18 2.81326 -0.00026 0.00000 -0.00130 -0.00129 2.81197 R19 2.06598 -0.00078 0.00000 -0.00122 -0.00122 2.06476 R20 2.12409 -0.00007 0.00000 -0.00033 -0.00033 2.12376 R21 2.12825 -0.00013 0.00000 0.00017 0.00017 2.12842 R22 2.66060 -0.00119 0.00000 0.00304 0.00299 2.66359 R23 2.30638 -0.00004 0.00000 0.00011 0.00011 2.30649 R24 2.66458 -0.00099 0.00000 0.00074 0.00070 2.66528 R25 2.30675 -0.00005 0.00000 -0.00024 -0.00024 2.30651 A1 2.07448 -0.00050 0.00000 -0.01479 -0.01466 2.05981 A2 2.09658 0.00076 0.00000 0.01412 0.01402 2.11060 A3 2.10179 -0.00030 0.00000 -0.00118 -0.00131 2.10048 A4 1.63228 0.00067 0.00000 -0.00109 -0.00159 1.63069 A5 2.07670 0.00317 0.00000 0.01782 0.01750 2.09420 A6 2.10854 -0.00219 0.00000 -0.01110 -0.01123 2.09731 A7 1.69629 -0.00023 0.00000 0.03685 0.03649 1.73278 A8 1.69843 0.00037 0.00000 -0.00245 -0.00198 1.69645 A9 2.04167 -0.00125 0.00000 -0.01815 -0.01823 2.02344 A10 2.05811 -0.00163 0.00000 0.00150 0.00134 2.05945 A11 2.10398 0.00036 0.00000 -0.00151 -0.00146 2.10252 A12 2.10819 0.00120 0.00000 -0.00035 -0.00028 2.10791 A13 2.08682 -0.00057 0.00000 0.00085 0.00067 2.08750 A14 1.60951 -0.00022 0.00000 0.00103 0.00072 1.61023 A15 2.10228 0.00044 0.00000 0.00663 0.00662 2.10891 A16 1.78195 -0.00108 0.00000 -0.03148 -0.03159 1.75036 A17 2.01767 0.00031 0.00000 -0.00112 -0.00104 2.01662 A18 1.69005 0.00088 0.00000 0.01525 0.01543 1.70548 A19 1.87328 0.00058 0.00000 0.00093 0.00009 1.87338 A20 1.80179 -0.00106 0.00000 -0.03821 -0.03789 1.76390 A21 1.51418 0.00027 0.00000 0.03232 0.03261 1.54679 A22 1.86211 0.00059 0.00000 0.00452 0.00450 1.86662 A23 2.20464 -0.00015 0.00000 -0.00281 -0.00293 2.20171 A24 2.09949 -0.00042 0.00000 -0.00213 -0.00193 2.09756 A25 1.97785 0.00008 0.00000 0.00828 0.00811 1.98597 A26 1.87181 0.00015 0.00000 0.00042 0.00046 1.87227 A27 1.93015 -0.00034 0.00000 -0.01000 -0.01001 1.92014 A28 1.90021 0.00017 0.00000 0.00433 0.00435 1.90456 A29 1.91791 -0.00001 0.00000 0.00197 0.00205 1.91996 A30 1.86145 -0.00004 0.00000 -0.00564 -0.00568 1.85577 A31 1.86904 0.00099 0.00000 0.00710 0.00620 1.87524 A32 1.68483 -0.00034 0.00000 0.03236 0.03253 1.71736 A33 1.62351 -0.00053 0.00000 -0.04705 -0.04660 1.57690 A34 1.86766 0.00041 0.00000 0.00199 0.00188 1.86954 A35 2.18570 -0.00020 0.00000 0.00818 0.00800 2.19370 A36 2.10990 -0.00028 0.00000 -0.00285 -0.00263 2.10727 A37 1.98763 -0.00071 0.00000 -0.01309 -0.01322 1.97441 A38 1.92359 0.00036 0.00000 0.00265 0.00278 1.92637 A39 1.87919 -0.00022 0.00000 -0.00593 -0.00594 1.87325 A40 1.91704 -0.00006 0.00000 0.00660 0.00655 1.92359 A41 1.89966 0.00075 0.00000 0.00656 0.00657 1.90623 A42 1.85120 -0.00006 0.00000 0.00423 0.00418 1.85538 A43 1.89932 0.00162 0.00000 0.00342 0.00343 1.90275 A44 2.35380 -0.00069 0.00000 -0.00071 -0.00072 2.35308 A45 2.03005 -0.00093 0.00000 -0.00269 -0.00270 2.02735 A46 1.89194 -0.00400 0.00000 -0.01028 -0.01034 1.88160 A47 1.90369 0.00138 0.00000 0.00029 0.00030 1.90399 A48 2.35607 -0.00069 0.00000 -0.00215 -0.00217 2.35390 A49 2.02331 -0.00069 0.00000 0.00198 0.00196 2.02527 D1 1.16729 -0.00025 0.00000 0.02347 0.02308 1.19037 D2 -0.58192 -0.00088 0.00000 -0.02135 -0.02150 -0.60342 D3 2.92436 0.00021 0.00000 0.01797 0.01787 2.94222 D4 -1.82101 0.00008 0.00000 0.03727 0.03705 -1.78396 D5 2.71296 -0.00054 0.00000 -0.00754 -0.00752 2.70544 D6 -0.06395 0.00054 0.00000 0.03177 0.03184 -0.03210 D7 -0.01466 -0.00020 0.00000 0.00533 0.00521 -0.00945 D8 -2.98569 0.00011 0.00000 0.00775 0.00782 -2.97787 D9 2.97318 -0.00044 0.00000 -0.00714 -0.00729 2.96589 D10 0.00214 -0.00013 0.00000 -0.00472 -0.00467 -0.00253 D11 -0.90975 -0.00257 0.00000 -0.07301 -0.07316 -0.98291 D12 -2.87302 -0.00299 0.00000 -0.06178 -0.06209 -2.93511 D13 1.30921 -0.00255 0.00000 -0.06457 -0.06446 1.24476 D14 1.18134 0.00074 0.00000 -0.04979 -0.04990 1.13143 D15 -0.78194 0.00032 0.00000 -0.03856 -0.03883 -0.82077 D16 -2.88289 0.00077 0.00000 -0.04135 -0.04120 -2.92409 D17 -3.03358 -0.00052 0.00000 -0.06111 -0.06113 -3.09471 D18 1.28633 -0.00094 0.00000 -0.04989 -0.05006 1.23627 D19 -0.81462 -0.00049 0.00000 -0.05267 -0.05243 -0.86705 D20 0.55386 0.00141 0.00000 0.03880 0.03897 0.59283 D21 2.71728 0.00108 0.00000 0.03988 0.03998 2.75726 D22 -1.55416 0.00108 0.00000 0.04300 0.04308 -1.51107 D23 -1.15810 0.00012 0.00000 0.01511 0.01505 -1.14305 D24 1.00531 -0.00021 0.00000 0.01619 0.01606 1.02138 D25 3.01706 -0.00022 0.00000 0.01931 0.01917 3.03623 D26 -2.93862 0.00012 0.00000 0.00206 0.00226 -2.93636 D27 -0.77520 -0.00021 0.00000 0.00314 0.00327 -0.77193 D28 1.23655 -0.00021 0.00000 0.00626 0.00637 1.24292 D29 0.61954 -0.00040 0.00000 -0.01917 -0.01910 0.60043 D30 -1.21752 0.00110 0.00000 0.01676 0.01714 -1.20038 D31 -2.94989 0.00014 0.00000 -0.00256 -0.00231 -2.95221 D32 -2.69304 -0.00079 0.00000 -0.02171 -0.02184 -2.71489 D33 1.75309 0.00071 0.00000 0.01422 0.01440 1.76749 D34 0.02071 -0.00025 0.00000 -0.00511 -0.00505 0.01566 D35 -0.59340 0.00038 0.00000 0.03350 0.03361 -0.55978 D36 1.50413 0.00074 0.00000 0.04424 0.04438 1.54851 D37 -2.75581 0.00059 0.00000 0.03248 0.03267 -2.72314 D38 1.14530 -0.00072 0.00000 0.01573 0.01549 1.16079 D39 -3.04036 -0.00036 0.00000 0.02647 0.02626 -3.01410 D40 -1.01711 -0.00051 0.00000 0.01471 0.01455 -1.00256 D41 2.95602 -0.00018 0.00000 0.01585 0.01587 2.97190 D42 -1.22964 0.00018 0.00000 0.02659 0.02664 -1.20299 D43 0.79361 0.00003 0.00000 0.01483 0.01493 0.80854 D44 1.14983 -0.00081 0.00000 -0.05803 -0.05807 1.09176 D45 3.07100 -0.00026 0.00000 -0.04229 -0.04206 3.02893 D46 -1.09045 -0.00067 0.00000 -0.04876 -0.04901 -1.13946 D47 -0.96001 0.00003 0.00000 -0.05373 -0.05379 -1.01380 D48 0.96116 0.00058 0.00000 -0.03800 -0.03778 0.92337 D49 3.08289 0.00017 0.00000 -0.04446 -0.04473 3.03816 D50 -3.02101 -0.00029 0.00000 -0.04935 -0.04932 -3.07032 D51 -1.09984 0.00026 0.00000 -0.03362 -0.03331 -1.13315 D52 1.02189 -0.00015 0.00000 -0.04008 -0.04025 0.98164 D53 -0.12888 0.00036 0.00000 0.06533 0.06532 -0.06356 D54 -1.91998 0.00020 0.00000 0.02582 0.02577 -1.89420 D55 1.73051 0.00037 0.00000 0.01279 0.01250 1.74300 D56 1.79305 -0.00032 0.00000 0.02442 0.02445 1.81750 D57 0.00195 -0.00048 0.00000 -0.01510 -0.01509 -0.01315 D58 -2.63076 -0.00031 0.00000 -0.02813 -0.02837 -2.65913 D59 -1.85611 -0.00038 0.00000 0.02334 0.02357 -1.83255 D60 2.63597 -0.00055 0.00000 -0.01617 -0.01598 2.61999 D61 0.00327 -0.00037 0.00000 -0.02921 -0.02926 -0.02599 D62 1.96401 0.00062 0.00000 -0.00579 -0.00629 1.95772 D63 -1.19538 0.00057 0.00000 0.00376 0.00334 -1.19204 D64 -0.00742 0.00020 0.00000 0.00770 0.00778 0.00036 D65 3.11637 0.00014 0.00000 0.01725 0.01742 3.13379 D66 -2.67825 0.00019 0.00000 0.00910 0.00911 -2.66914 D67 0.44554 0.00013 0.00000 0.01865 0.01875 0.46429 D68 0.01403 0.00028 0.00000 -0.03479 -0.03468 -0.02065 D69 -2.15292 0.00038 0.00000 -0.03379 -0.03368 -2.18660 D70 2.11056 0.00007 0.00000 -0.04621 -0.04616 2.06439 D71 -2.06727 -0.00006 0.00000 -0.04353 -0.04349 -2.11076 D72 2.04897 0.00003 0.00000 -0.04253 -0.04249 2.00648 D73 0.02926 -0.00028 0.00000 -0.05495 -0.05498 -0.02572 D74 2.18311 -0.00011 0.00000 -0.04034 -0.04031 2.14280 D75 0.01616 -0.00001 0.00000 -0.03934 -0.03930 -0.02315 D76 -2.00355 -0.00032 0.00000 -0.05176 -0.05179 -2.05534 D77 -1.91818 -0.00042 0.00000 -0.00221 -0.00170 -1.91989 D78 1.21749 -0.00064 0.00000 0.00114 0.00156 1.21906 D79 0.00414 0.00062 0.00000 0.01776 0.01773 0.02187 D80 3.13982 0.00040 0.00000 0.02111 0.02100 -3.12237 D81 2.66353 0.00047 0.00000 0.03391 0.03387 2.69739 D82 -0.48398 0.00026 0.00000 0.03726 0.03714 -0.44685 D83 -0.00883 -0.00047 0.00000 -0.01289 -0.01271 -0.02154 D84 3.13744 -0.00030 0.00000 -0.01554 -0.01530 3.12214 D85 0.01009 0.00016 0.00000 0.00337 0.00326 0.01335 D86 -3.11751 0.00021 0.00000 -0.00409 -0.00430 -3.12180 Item Value Threshold Converged? Maximum Force 0.010579 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.156946 0.001800 NO RMS Displacement 0.035086 0.001200 NO Predicted change in Energy=-1.038532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868978 0.701869 -0.645906 2 6 0 1.266498 0.854774 0.600018 3 6 0 1.042080 0.513463 -1.756032 4 6 0 -0.338471 0.478414 -1.546886 5 6 0 0.560172 -1.202038 0.656412 6 6 0 -0.945319 1.334748 -0.486258 7 6 0 -0.217790 -1.409847 -0.496986 8 6 0 -0.038759 1.559922 0.713410 9 6 0 -1.636178 -1.505036 -0.057274 10 8 0 -1.697091 -1.325911 1.339479 11 6 0 -0.379062 -1.149955 1.809671 12 8 0 -0.255389 -1.002130 3.014913 13 8 0 -2.701403 -1.693276 -0.622588 14 1 0 2.957181 0.572165 -0.735334 15 1 0 1.875452 0.816963 1.518249 16 1 0 1.470745 0.236240 -2.729794 17 1 0 -1.023422 0.158268 -2.348993 18 1 0 1.593413 -1.525085 0.803689 19 1 0 -1.187885 2.328456 -0.956985 20 1 0 -1.924751 0.896240 -0.151258 21 1 0 0.117747 -1.904578 -1.411579 22 1 0 -0.565059 1.259076 1.659734 23 1 0 0.181642 2.660206 0.810236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392368 0.000000 3 C 1.397010 2.391197 0.000000 4 C 2.394688 2.706800 1.396744 0.000000 5 C 2.652144 2.175443 2.999177 2.913074 0.000000 6 C 2.888994 2.510478 2.497316 1.492147 3.163461 7 C 2.972561 2.921478 2.621372 2.163881 1.406675 8 C 2.494686 1.487880 2.891614 2.523574 2.826728 9 C 4.183663 3.798192 3.759412 2.799475 2.329186 10 O 4.557466 3.753005 4.524218 3.665043 2.361602 11 C 3.809566 2.861829 4.183400 3.730913 1.488247 12 O 4.562690 3.405282 5.171301 4.796762 2.503523 13 O 5.160004 4.871505 4.490886 3.339762 3.537658 14 H 1.099548 2.172888 2.170917 3.395398 3.290959 15 H 2.167223 1.102454 3.392276 3.796199 2.559119 16 H 2.172093 3.392926 1.099464 2.175129 3.790010 17 H 3.400292 3.798094 2.178088 1.102282 3.659325 18 H 2.671439 2.410826 3.318406 3.642992 1.092537 19 H 3.476631 3.258832 2.984194 2.119467 4.257128 20 H 3.830775 3.278750 3.394687 2.153750 3.351111 21 H 3.232124 3.602800 2.611506 2.430039 2.228427 22 H 3.398676 2.154312 3.847895 3.308049 2.886154 23 H 2.966907 2.116763 3.454647 3.253730 3.883796 6 7 8 9 10 6 C 0.000000 7 C 2.839404 0.000000 8 C 1.520447 3.211952 0.000000 9 C 2.953928 1.488030 3.541139 0.000000 10 O 3.313244 2.359657 3.386747 1.409509 0.000000 11 C 3.430115 2.326848 2.942962 2.278576 1.410405 12 O 4.265584 3.535687 3.450790 3.405558 2.233924 13 O 3.503048 2.502887 4.411106 1.220541 2.234571 14 H 3.984103 3.750416 3.471337 5.086598 5.437812 15 H 3.498986 3.660808 2.205439 4.495053 4.169764 16 H 3.475275 3.247489 3.985774 4.452794 5.388366 17 H 2.204538 2.556943 3.508919 2.897245 4.032549 18 H 4.035811 2.232821 3.491333 3.342442 3.339784 19 H 1.126000 3.889420 2.168261 3.963093 4.345968 20 H 1.124190 2.889858 2.178323 2.420378 2.685532 21 H 3.532642 1.092623 4.067288 2.251672 3.346164 22 H 2.180736 3.448940 1.123846 3.425745 2.840109 23 H 2.169741 4.293449 1.126311 4.626692 4.438340 11 12 13 14 15 11 C 0.000000 12 O 1.220555 0.000000 13 O 3.406517 4.437576 0.000000 14 H 4.535776 5.182988 6.096270 0.000000 15 H 3.006081 3.176411 5.641994 2.511712 0.000000 16 H 5.094121 6.124929 5.056696 2.510021 4.306611 17 H 4.406942 5.541470 3.037155 4.315137 4.877798 18 H 2.245747 2.929345 4.528576 2.937161 2.464819 19 H 4.517513 5.266718 4.310091 4.507245 4.218463 20 H 3.228206 4.051570 2.744254 4.927416 4.151516 21 H 3.345553 4.532932 2.935092 3.828048 4.368089 22 H 2.420848 2.654328 4.299924 4.314438 2.484267 23 H 3.978766 4.297010 5.414585 3.801620 2.601503 16 17 18 19 20 16 H 0.000000 17 H 2.524274 0.000000 18 H 3.950040 4.429550 0.000000 19 H 3.819494 2.583496 5.068073 0.000000 20 H 4.314376 2.487375 4.376325 1.800947 0.000000 21 H 2.855065 2.536995 2.688684 4.453078 3.688466 22 H 4.945569 4.182317 3.625379 2.894599 2.293492 23 H 4.479868 4.206258 4.416990 2.260251 2.910832 21 22 23 21 H 0.000000 22 H 4.461827 0.000000 23 H 5.077184 1.800659 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336916 -0.593720 -0.699087 2 6 0 1.435012 -1.329438 0.065097 3 6 0 2.276219 0.799984 -0.624656 4 6 0 1.306749 1.370798 0.203108 5 6 0 -0.281820 -0.689380 -1.107662 6 6 0 0.925510 0.685854 1.472758 7 6 0 -0.302710 0.716990 -1.087071 8 6 0 1.012203 -0.830446 1.401520 9 6 0 -1.448182 1.125477 -0.229595 10 8 0 -2.079464 -0.029564 0.274468 11 6 0 -1.404231 -1.152607 -0.247142 12 8 0 -1.845502 -2.242650 0.079721 13 8 0 -1.928695 2.194025 0.112507 14 1 0 2.966921 -1.082733 -1.456032 15 1 0 1.321060 -2.412999 -0.103170 16 1 0 2.858936 1.421263 -1.319835 17 1 0 1.097007 2.452268 0.164952 18 1 0 0.077212 -1.316661 -1.926962 19 1 0 1.622000 1.057848 2.275503 20 1 0 -0.109139 0.997796 1.782591 21 1 0 0.060398 1.371610 -1.882965 22 1 0 0.030350 -1.289888 1.698015 23 1 0 1.770539 -1.194061 2.150710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213600 0.8798963 0.6749523 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 470.5628122927 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008774 0.000023 0.003410 Ang= 1.08 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) = -0.502654173955E-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 -0.000059686 -0.000241657 -0.001906374 2 6 0.001381493 -0.000249170 0.003249177 3 6 -0.002464008 -0.000176901 0.000018079 4 6 0.002060672 0.001706502 0.000640228 5 6 0.002138324 0.000364950 0.002417883 6 6 -0.001039102 -0.000746936 -0.001725982 7 6 -0.001555393 -0.000950512 -0.002472527 8 6 0.000133393 0.000138324 -0.000406948 9 6 -0.000765066 0.000446365 -0.000076954 10 8 0.000644053 -0.000080658 -0.000221573 11 6 -0.000202414 -0.000144546 0.000739032 12 8 -0.000023030 0.000090277 -0.000107573 13 8 0.000092389 -0.000089537 0.000053223 14 1 -0.000074010 -0.000013479 0.000129322 15 1 -0.000102464 0.000324564 0.000237911 16 1 -0.000086986 0.000098587 0.000040726 17 1 0.000543484 -0.000213246 -0.000185079 18 1 0.000201065 -0.000046742 -0.000141748 19 1 -0.000053357 -0.000004664 -0.000120796 20 1 -0.000050854 0.000076241 0.000035869 21 1 -0.000579946 -0.000280921 -0.000242073 22 1 -0.000055625 -0.000042615 -0.000039837 23 1 -0.000082929 0.000035774 0.000086012 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249177 RMS 0.000915135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003074076 RMS 0.000420829 Search for a saddle point. Step number 33 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 11 12 17 18 19 20 21 26 27 28 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08773 0.00067 0.00242 0.00808 0.00856 Eigenvalues --- 0.01026 0.01252 0.01525 0.01750 0.02260 Eigenvalues --- 0.02498 0.02678 0.03082 0.03354 0.03560 Eigenvalues --- 0.03627 0.03680 0.03834 0.03877 0.04046 Eigenvalues --- 0.04240 0.04271 0.04466 0.04618 0.05882 Eigenvalues --- 0.06146 0.06439 0.06547 0.07080 0.07750 Eigenvalues --- 0.08311 0.09504 0.09715 0.10807 0.12476 Eigenvalues --- 0.13156 0.13973 0.16431 0.17031 0.21976 Eigenvalues --- 0.28429 0.29544 0.30671 0.31799 0.32779 Eigenvalues --- 0.32933 0.33087 0.33111 0.34097 0.34833 Eigenvalues --- 0.34844 0.35492 0.37064 0.37821 0.38173 Eigenvalues --- 0.40501 0.46264 0.47849 0.50135 0.56299 Eigenvalues --- 0.71782 1.22793 1.24436 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D66 1 0.58330 0.56271 -0.14322 0.14071 -0.12341 D58 D32 R7 D5 D35 1 -0.12126 -0.11698 -0.11638 0.11614 0.10572 RFO step: Lambda0=1.473774550D-07 Lambda=-5.65676240D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04710090 RMS(Int)= 0.00096018 Iteration 2 RMS(Cart)= 0.00117581 RMS(Int)= 0.00041446 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00041446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63119 0.00157 0.00000 0.01347 0.01322 2.64442 R2 2.63997 0.00065 0.00000 0.00003 -0.00033 2.63964 R3 2.07784 -0.00008 0.00000 -0.00072 -0.00072 2.07712 R4 4.11099 0.00000 0.00000 -0.04798 -0.04797 4.06302 R5 2.81169 0.00065 0.00000 0.01197 0.01217 2.82385 R6 2.08334 0.00013 0.00000 -0.00133 -0.00133 2.08200 R7 2.63946 -0.00194 0.00000 -0.01121 -0.01130 2.62816 R8 2.07768 -0.00009 0.00000 0.00035 0.00035 2.07804 R9 2.81975 -0.00087 0.00000 -0.01357 -0.01360 2.80615 R10 4.08914 0.00052 0.00000 0.06049 0.06057 4.14972 R11 2.08301 -0.00014 0.00000 -0.00012 -0.00012 2.08289 R12 2.65823 0.00307 0.00000 0.01710 0.01716 2.67539 R13 2.81238 0.00014 0.00000 0.00334 0.00328 2.81566 R14 2.06460 0.00018 0.00000 0.00120 0.00120 2.06580 R15 2.87323 0.00118 0.00000 0.00776 0.00797 2.88119 R16 2.12783 0.00006 0.00000 0.00030 0.00030 2.12813 R17 2.12441 0.00003 0.00000 -0.00029 -0.00029 2.12412 R18 2.81197 0.00017 0.00000 -0.00207 -0.00206 2.80991 R19 2.06476 0.00015 0.00000 -0.00123 -0.00123 2.06353 R20 2.12376 0.00000 0.00000 -0.00072 -0.00072 2.12304 R21 2.12842 0.00003 0.00000 -0.00034 -0.00034 2.12808 R22 2.66359 0.00032 0.00000 0.00127 0.00135 2.66494 R23 2.30649 -0.00009 0.00000 -0.00018 -0.00018 2.30630 R24 2.66528 0.00014 0.00000 -0.00483 -0.00477 2.66051 R25 2.30651 -0.00010 0.00000 -0.00021 -0.00021 2.30631 A1 2.05981 0.00001 0.00000 0.00072 0.00052 2.06033 A2 2.11060 -0.00016 0.00000 -0.00476 -0.00466 2.10594 A3 2.10048 0.00016 0.00000 0.00328 0.00336 2.10384 A4 1.63069 -0.00018 0.00000 -0.01429 -0.01401 1.61668 A5 2.09420 -0.00111 0.00000 -0.02884 -0.02865 2.06556 A6 2.09731 0.00074 0.00000 0.01745 0.01711 2.11441 A7 1.73278 0.00016 0.00000 0.03626 0.03544 1.76822 A8 1.69645 0.00001 0.00000 0.01390 0.01453 1.71099 A9 2.02344 0.00038 0.00000 -0.00215 -0.00266 2.02078 A10 2.05945 0.00055 0.00000 0.00837 0.00831 2.06777 A11 2.10252 -0.00023 0.00000 -0.00505 -0.00506 2.09746 A12 2.10791 -0.00030 0.00000 -0.00181 -0.00179 2.10612 A13 2.08750 0.00034 0.00000 0.01512 0.01512 2.10262 A14 1.61023 0.00003 0.00000 0.00616 0.00641 1.61664 A15 2.10891 -0.00025 0.00000 -0.01616 -0.01651 2.09240 A16 1.75036 0.00020 0.00000 -0.03040 -0.03122 1.71914 A17 2.01662 -0.00011 0.00000 0.00997 0.01007 2.02669 A18 1.70548 -0.00017 0.00000 0.00032 0.00110 1.70657 A19 1.87338 -0.00019 0.00000 0.01672 0.01516 1.88853 A20 1.76390 0.00010 0.00000 -0.04700 -0.04637 1.71753 A21 1.54679 0.00013 0.00000 0.03666 0.03739 1.58417 A22 1.86662 -0.00018 0.00000 -0.00194 -0.00183 1.86479 A23 2.20171 0.00005 0.00000 -0.00978 -0.01015 2.19156 A24 2.09756 0.00012 0.00000 0.00534 0.00563 2.10318 A25 1.98597 0.00000 0.00000 -0.01139 -0.01219 1.97377 A26 1.87227 -0.00017 0.00000 0.00752 0.00776 1.88003 A27 1.92014 0.00014 0.00000 0.00882 0.00906 1.92920 A28 1.90456 0.00007 0.00000 0.00397 0.00466 1.90922 A29 1.91996 -0.00003 0.00000 -0.00087 -0.00101 1.91896 A30 1.85577 -0.00003 0.00000 -0.00772 -0.00787 1.84789 A31 1.87524 -0.00017 0.00000 -0.01237 -0.01369 1.86155 A32 1.71736 0.00020 0.00000 0.03599 0.03672 1.75408 A33 1.57690 -0.00001 0.00000 -0.02974 -0.02906 1.54785 A34 1.86954 -0.00024 0.00000 -0.00247 -0.00251 1.86704 A35 2.19370 0.00023 0.00000 0.01809 0.01808 2.21178 A36 2.10727 0.00001 0.00000 -0.01051 -0.01038 2.09689 A37 1.97441 0.00026 0.00000 0.01660 0.01584 1.99025 A38 1.92637 -0.00015 0.00000 -0.00306 -0.00278 1.92359 A39 1.87325 0.00006 0.00000 -0.00772 -0.00749 1.86575 A40 1.92359 0.00000 0.00000 -0.00620 -0.00639 1.91720 A41 1.90623 -0.00021 0.00000 -0.00609 -0.00542 1.90082 A42 1.85538 0.00002 0.00000 0.00576 0.00561 1.86099 A43 1.90275 -0.00033 0.00000 0.00005 0.00001 1.90276 A44 2.35308 0.00016 0.00000 0.00254 0.00250 2.35558 A45 2.02735 0.00017 0.00000 -0.00256 -0.00259 2.02476 A46 1.88160 0.00106 0.00000 0.00543 0.00551 1.88711 A47 1.90399 -0.00030 0.00000 -0.00101 -0.00112 1.90287 A48 2.35390 0.00016 0.00000 -0.00183 -0.00182 2.35208 A49 2.02527 0.00015 0.00000 0.00294 0.00295 2.02822 D1 1.19037 0.00014 0.00000 0.01862 0.01798 1.20835 D2 -0.60342 0.00027 0.00000 -0.00962 -0.00952 -0.61294 D3 2.94222 0.00017 0.00000 0.02918 0.02930 2.97152 D4 -1.78396 0.00007 0.00000 0.02335 0.02283 -1.76113 D5 2.70544 0.00020 0.00000 -0.00489 -0.00467 2.70077 D6 -0.03210 0.00010 0.00000 0.03391 0.03415 0.00204 D7 -0.00945 0.00018 0.00000 0.00719 0.00724 -0.00220 D8 -2.97787 0.00004 0.00000 -0.00244 -0.00230 -2.98017 D9 2.96589 0.00022 0.00000 0.00168 0.00160 2.96749 D10 -0.00253 0.00008 0.00000 -0.00795 -0.00794 -0.01048 D11 -0.98291 0.00051 0.00000 -0.06645 -0.06699 -1.04990 D12 -2.93511 0.00074 0.00000 -0.05045 -0.05060 -2.98571 D13 1.24476 0.00058 0.00000 -0.05961 -0.05924 1.18552 D14 1.13143 -0.00064 0.00000 -0.09321 -0.09394 1.03749 D15 -0.82077 -0.00042 0.00000 -0.07720 -0.07755 -0.89832 D16 -2.92409 -0.00057 0.00000 -0.08636 -0.08619 -3.01028 D17 -3.09471 -0.00020 0.00000 -0.08363 -0.08386 3.10461 D18 1.23627 0.00002 0.00000 -0.06762 -0.06748 1.16879 D19 -0.86705 -0.00014 0.00000 -0.07678 -0.07611 -0.94316 D20 0.59283 -0.00037 0.00000 0.04173 0.04189 0.63472 D21 2.75726 -0.00029 0.00000 0.04347 0.04304 2.80030 D22 -1.51107 -0.00031 0.00000 0.04439 0.04409 -1.46698 D23 -1.14305 0.00003 0.00000 0.04400 0.04519 -1.09786 D24 1.02138 0.00011 0.00000 0.04574 0.04635 1.06772 D25 3.03623 0.00009 0.00000 0.04666 0.04739 3.08363 D26 -2.93636 -0.00017 0.00000 0.00925 0.00998 -2.92637 D27 -0.77193 -0.00009 0.00000 0.01099 0.01114 -0.76079 D28 1.24292 -0.00011 0.00000 0.01191 0.01219 1.25511 D29 0.60043 0.00009 0.00000 -0.01488 -0.01508 0.58535 D30 -1.20038 -0.00022 0.00000 0.01421 0.01495 -1.18543 D31 -2.95221 0.00000 0.00000 0.01246 0.01230 -2.93991 D32 -2.71489 0.00024 0.00000 -0.00555 -0.00582 -2.72071 D33 1.76749 -0.00007 0.00000 0.02354 0.02421 1.79169 D34 0.01566 0.00015 0.00000 0.02179 0.02156 0.03721 D35 -0.55978 -0.00008 0.00000 0.04825 0.04789 -0.51190 D36 1.54851 -0.00010 0.00000 0.05138 0.05149 1.60000 D37 -2.72314 -0.00015 0.00000 0.05093 0.05120 -2.67194 D38 1.16079 0.00017 0.00000 0.04130 0.04027 1.20106 D39 -3.01410 0.00015 0.00000 0.04443 0.04388 -2.97022 D40 -1.00256 0.00010 0.00000 0.04398 0.04359 -0.95897 D41 2.97190 0.00005 0.00000 0.02839 0.02763 2.99953 D42 -1.20299 0.00003 0.00000 0.03152 0.03124 -1.17175 D43 0.80854 -0.00002 0.00000 0.03107 0.03095 0.83950 D44 1.09176 0.00006 0.00000 -0.07361 -0.07303 1.01873 D45 3.02893 -0.00016 0.00000 -0.06558 -0.06537 2.96356 D46 -1.13946 -0.00013 0.00000 -0.07802 -0.07814 -1.21760 D47 -1.01380 -0.00032 0.00000 -0.08593 -0.08527 -1.09907 D48 0.92337 -0.00055 0.00000 -0.07790 -0.07761 0.84576 D49 3.03816 -0.00052 0.00000 -0.09034 -0.09038 2.94779 D50 -3.07032 -0.00020 0.00000 -0.08888 -0.08850 3.12437 D51 -1.13315 -0.00043 0.00000 -0.08085 -0.08084 -1.21399 D52 0.98164 -0.00040 0.00000 -0.09329 -0.09361 0.88803 D53 -0.06356 0.00016 0.00000 0.08130 0.08151 0.01795 D54 -1.89420 0.00010 0.00000 0.04687 0.04688 -1.84732 D55 1.74300 0.00011 0.00000 0.04072 0.04034 1.78334 D56 1.81750 0.00012 0.00000 0.03445 0.03467 1.85217 D57 -0.01315 0.00006 0.00000 0.00003 0.00005 -0.01310 D58 -2.65913 0.00007 0.00000 -0.00613 -0.00650 -2.66563 D59 -1.83255 0.00012 0.00000 0.02384 0.02446 -1.80809 D60 2.61999 0.00005 0.00000 -0.01058 -0.01017 2.60982 D61 -0.02599 0.00007 0.00000 -0.01674 -0.01671 -0.04270 D62 1.95772 -0.00023 0.00000 0.00058 -0.00027 1.95745 D63 -1.19204 -0.00014 0.00000 0.01577 0.01503 -1.17700 D64 0.00036 0.00001 0.00000 0.00208 0.00220 0.00256 D65 3.13379 0.00009 0.00000 0.01727 0.01750 -3.13189 D66 -2.66914 0.00002 0.00000 0.01703 0.01714 -2.65199 D67 0.46429 0.00011 0.00000 0.03222 0.03245 0.49674 D68 -0.02065 -0.00019 0.00000 -0.06224 -0.06222 -0.08287 D69 -2.18660 -0.00019 0.00000 -0.06566 -0.06529 -2.25189 D70 2.06439 -0.00010 0.00000 -0.06553 -0.06530 1.99909 D71 -2.11076 -0.00004 0.00000 -0.06719 -0.06740 -2.17816 D72 2.00648 -0.00003 0.00000 -0.07061 -0.07047 1.93601 D73 -0.02572 0.00006 0.00000 -0.07047 -0.07048 -0.09619 D74 2.14280 -0.00003 0.00000 -0.05968 -0.06002 2.08278 D75 -0.02315 -0.00003 0.00000 -0.06311 -0.06309 -0.08623 D76 -2.05534 0.00007 0.00000 -0.06297 -0.06310 -2.11844 D77 -1.91989 0.00006 0.00000 -0.00204 -0.00112 -1.92101 D78 1.21906 0.00016 0.00000 0.01566 0.01643 1.23549 D79 0.02187 -0.00011 0.00000 -0.00216 -0.00231 0.01957 D80 -3.12237 -0.00002 0.00000 0.01554 0.01525 -3.10712 D81 2.69739 -0.00005 0.00000 0.01325 0.01325 2.71064 D82 -0.44685 0.00005 0.00000 0.03095 0.03080 -0.41605 D83 -0.02154 0.00009 0.00000 0.00334 0.00358 -0.01797 D84 3.12214 0.00002 0.00000 -0.01066 -0.01025 3.11189 D85 0.01335 -0.00006 0.00000 -0.00339 -0.00361 0.00973 D86 -3.12180 -0.00013 0.00000 -0.01535 -0.01570 -3.13751 Item Value Threshold Converged? Maximum Force 0.003074 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.194205 0.001800 NO RMS Displacement 0.047070 0.001200 NO Predicted change in Energy=-3.401553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871570 0.694020 -0.607808 2 6 0 1.239617 0.827687 0.633558 3 6 0 1.068893 0.530482 -1.739232 4 6 0 -0.311896 0.506240 -1.574751 5 6 0 0.576283 -1.217479 0.627269 6 6 0 -0.959089 1.326678 -0.519715 7 6 0 -0.252123 -1.410305 -0.504511 8 6 0 -0.062751 1.558057 0.691746 9 6 0 -1.652101 -1.488076 -0.009540 10 8 0 -1.654760 -1.317734 1.390358 11 6 0 -0.321797 -1.158864 1.814732 12 8 0 -0.152620 -1.003742 3.013399 13 8 0 -2.741371 -1.671783 -0.528410 14 1 0 2.960226 0.555997 -0.670613 15 1 0 1.815745 0.799781 1.572252 16 1 0 1.523226 0.271168 -2.706480 17 1 0 -0.958964 0.190886 -2.409461 18 1 0 1.607018 -1.567473 0.727842 19 1 0 -1.233212 2.318674 -0.976910 20 1 0 -1.928520 0.859011 -0.195760 21 1 0 0.025839 -1.896426 -1.441970 22 1 0 -0.616062 1.290701 1.632245 23 1 0 0.180177 2.655447 0.761700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399365 0.000000 3 C 1.396837 2.397418 0.000000 4 C 2.395363 2.717932 1.390763 0.000000 5 C 2.618589 2.150059 2.983012 2.934103 0.000000 6 C 2.901835 2.532457 2.496770 1.484951 3.185227 7 C 2.991475 2.920462 2.652598 2.195935 1.415756 8 C 2.485357 1.494319 2.871617 2.511056 2.848881 9 C 4.187568 3.760103 3.803975 2.867635 2.333334 10 O 4.524911 3.681440 4.541863 3.731224 2.360066 11 C 3.756692 2.789188 4.173556 3.776409 1.489984 12 O 4.482508 3.310000 5.141346 4.832860 2.504116 13 O 5.184838 4.842085 4.564447 3.426509 3.542431 14 H 1.099167 2.176045 2.172496 3.395103 3.242360 15 H 2.183338 1.101748 3.405325 3.810073 2.549234 16 H 2.169002 3.397941 1.099650 2.168812 3.771824 17 H 3.392789 3.807787 2.162577 1.102218 3.682690 18 H 2.639754 2.425008 3.282903 3.644785 1.093172 19 H 3.523550 3.306287 3.013047 2.119235 4.283928 20 H 3.825923 3.275033 3.387436 2.153959 3.356073 21 H 3.288305 3.633437 2.658234 2.429917 2.246265 22 H 3.400320 2.157615 3.844979 3.315527 2.953410 23 H 2.929771 2.116492 3.399993 3.212512 3.895449 6 7 8 9 10 6 C 0.000000 7 C 2.826854 0.000000 8 C 1.524662 3.205942 0.000000 9 C 2.943363 1.486938 3.506675 0.000000 10 O 3.335453 2.359341 3.360465 1.410226 0.000000 11 C 3.468963 2.333873 2.951248 2.281679 1.407879 12 O 4.308613 3.542723 3.458463 3.408986 2.233669 13 O 3.488176 2.503058 4.369858 1.220444 2.233326 14 H 3.997217 3.770029 3.463890 5.088105 5.390414 15 H 3.514776 3.670627 2.208851 4.445483 4.069565 16 H 3.472453 3.290575 3.964763 4.522293 5.422941 17 H 2.204804 2.586942 3.505686 3.009813 4.147130 18 H 4.064162 2.236024 3.543779 3.342439 3.337738 19 H 1.126156 3.884711 2.175530 3.950016 4.359487 20 H 1.124036 2.838209 2.181152 2.370634 2.707200 21 H 3.494143 1.091973 4.061286 2.243678 3.343857 22 H 2.179425 3.463179 1.123464 3.389755 2.818037 23 H 2.169234 4.280247 1.126131 4.595741 4.421354 11 12 13 14 15 11 C 0.000000 12 O 1.220445 0.000000 13 O 3.407013 4.437603 0.000000 14 H 4.459749 5.068978 6.123025 0.000000 15 H 2.909325 3.033820 5.593632 2.529765 0.000000 16 H 5.088267 6.095152 5.167770 2.508157 4.321174 17 H 4.480135 5.611126 3.191373 4.303132 4.891196 18 H 2.251359 2.939028 4.527421 2.880274 2.522000 19 H 4.551617 5.303650 4.289458 4.559141 4.254575 20 H 3.270391 4.113681 2.678862 4.921092 4.141123 21 H 3.357224 4.547421 2.922757 3.901281 4.422536 22 H 2.473917 2.717873 4.238122 4.316571 2.481590 23 H 3.988712 4.309358 5.378173 3.766680 2.602993 16 17 18 19 20 16 H 0.000000 17 H 2.501187 0.000000 18 H 3.896434 4.418005 0.000000 19 H 3.844690 2.579708 5.106391 0.000000 20 H 4.308577 2.507370 4.386445 1.795624 0.000000 21 H 2.922263 2.502548 2.704888 4.423636 3.600694 22 H 4.943737 4.202684 3.732183 2.871462 2.291397 23 H 4.417787 4.174681 4.457586 2.265800 2.930958 21 22 23 21 H 0.000000 22 H 4.474439 0.000000 23 H 5.059597 1.803989 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302346 -0.677250 -0.674374 2 6 0 1.362297 -1.343784 0.119517 3 6 0 2.306147 0.719447 -0.654974 4 6 0 1.377433 1.373966 0.147097 5 6 0 -0.280039 -0.696490 -1.107877 6 6 0 0.943523 0.778460 1.436350 7 6 0 -0.309362 0.718921 -1.096996 8 6 0 0.995914 -0.745300 1.438823 9 6 0 -1.453228 1.122797 -0.237090 10 8 0 -2.075188 -0.035044 0.274093 11 6 0 -1.397723 -1.158207 -0.237445 12 8 0 -1.821710 -2.248287 0.111046 13 8 0 -1.950675 2.187403 0.092522 14 1 0 2.904130 -1.227257 -1.411609 15 1 0 1.205452 -2.430298 0.026062 16 1 0 2.921123 1.280552 -1.373443 17 1 0 1.228532 2.460824 0.040074 18 1 0 0.073161 -1.318823 -1.934301 19 1 0 1.620570 1.177158 2.243118 20 1 0 -0.091236 1.127029 1.703236 21 1 0 0.045996 1.385490 -1.885546 22 1 0 0.014130 -1.160142 1.794039 23 1 0 1.774878 -1.082469 2.178893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185963 0.8806143 0.6750280 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 470.4291792823 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.015266 -0.000597 0.003603 Ang= 1.80 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) = -0.500030982005E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 -0.001005425 -0.000379837 0.003729176 2 6 -0.002131435 0.001895832 -0.006309756 3 6 0.003430740 0.000435908 0.000446339 4 6 -0.002014889 -0.003093746 -0.001639972 5 6 -0.003915734 -0.000693579 -0.003840460 6 6 0.001336914 0.001457350 0.003247543 7 6 0.002646165 0.001995777 0.003661678 8 6 0.000172255 -0.000803451 0.000501750 9 6 0.001563238 -0.000527910 0.000284126 10 8 -0.001127183 0.000132864 0.000662019 11 6 0.000509088 0.000064591 -0.001458951 12 8 0.000044998 -0.000305959 0.000299903 13 8 -0.000245551 0.000374978 -0.000176175 14 1 0.000073113 0.000091102 -0.000198324 15 1 0.000219381 -0.000606611 -0.000472095 16 1 0.000048790 -0.000166910 -0.000114405 17 1 -0.000754435 -0.000122605 0.000193144 18 1 -0.000182052 0.000534520 0.000067903 19 1 0.000676808 0.000196153 0.000178234 20 1 -0.000198375 0.000111666 -0.000155594 21 1 0.000900244 -0.000141227 0.000653745 22 1 0.000092742 -0.000430645 0.000008167 23 1 -0.000139395 -0.000018261 0.000432003 ------------------------------------------------------------------- Cartesian Forces: Max 0.006309756 RMS 0.001583954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005347305 RMS 0.000739843 Search for a saddle point. Step number 34 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 11 12 17 20 21 27 28 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08748 0.00167 0.00347 0.00680 0.00876 Eigenvalues --- 0.01026 0.01259 0.01521 0.01752 0.02254 Eigenvalues --- 0.02489 0.02674 0.03076 0.03375 0.03551 Eigenvalues --- 0.03627 0.03678 0.03831 0.03958 0.04025 Eigenvalues --- 0.04234 0.04284 0.04472 0.04635 0.05883 Eigenvalues --- 0.06146 0.06442 0.06528 0.07027 0.07774 Eigenvalues --- 0.08302 0.09518 0.09743 0.10909 0.12516 Eigenvalues --- 0.13191 0.13977 0.16432 0.17032 0.21956 Eigenvalues --- 0.28427 0.29560 0.30764 0.31803 0.32785 Eigenvalues --- 0.32933 0.33088 0.33119 0.34122 0.34844 Eigenvalues --- 0.34847 0.35501 0.37124 0.37820 0.38225 Eigenvalues --- 0.40509 0.46336 0.48095 0.50155 0.56337 Eigenvalues --- 0.71813 1.22795 1.24437 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D58 1 0.58120 0.56681 -0.14533 0.13589 -0.12524 D66 R7 D32 D5 D29 1 -0.11879 -0.11738 -0.11619 0.11271 -0.10611 RFO step: Lambda0=1.564475279D-08 Lambda=-7.48705419D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02236209 RMS(Int)= 0.00036382 Iteration 2 RMS(Cart)= 0.00041737 RMS(Int)= 0.00014361 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64442 -0.00342 0.00000 -0.00956 -0.00961 2.63481 R2 2.63964 -0.00133 0.00000 0.00002 -0.00005 2.63959 R3 2.07712 0.00007 0.00000 0.00058 0.00058 2.07770 R4 4.06302 -0.00016 0.00000 0.03061 0.03062 4.09364 R5 2.82385 -0.00180 0.00000 -0.00905 -0.00906 2.81480 R6 2.08200 -0.00027 0.00000 0.00105 0.00105 2.08305 R7 2.62816 0.00206 0.00000 0.00612 0.00610 2.63426 R8 2.07804 0.00016 0.00000 -0.00020 -0.00020 2.07784 R9 2.80615 0.00199 0.00000 0.01029 0.01026 2.81641 R10 4.14972 -0.00106 0.00000 -0.04096 -0.04089 4.10882 R11 2.08289 0.00033 0.00000 -0.00011 -0.00011 2.08278 R12 2.67539 -0.00535 0.00000 -0.01164 -0.01155 2.66384 R13 2.81566 -0.00038 0.00000 -0.00282 -0.00283 2.81283 R14 2.06580 -0.00034 0.00000 -0.00084 -0.00084 2.06496 R15 2.88119 -0.00206 0.00000 -0.00676 -0.00681 2.87438 R16 2.12813 -0.00006 0.00000 -0.00002 -0.00002 2.12810 R17 2.12412 0.00008 0.00000 0.00017 0.00017 2.12429 R18 2.80991 -0.00034 0.00000 0.00228 0.00227 2.81218 R19 2.06353 -0.00027 0.00000 0.00089 0.00089 2.06442 R20 2.12304 0.00006 0.00000 0.00097 0.00097 2.12401 R21 2.12808 -0.00002 0.00000 0.00030 0.00030 2.12837 R22 2.66494 -0.00038 0.00000 -0.00076 -0.00074 2.66420 R23 2.30630 0.00024 0.00000 0.00020 0.00020 2.30651 R24 2.66051 -0.00025 0.00000 0.00279 0.00281 2.66331 R25 2.30631 0.00026 0.00000 0.00016 0.00016 2.30646 A1 2.06033 0.00032 0.00000 0.00046 0.00034 2.06067 A2 2.10594 0.00009 0.00000 0.00275 0.00281 2.10875 A3 2.10384 -0.00041 0.00000 -0.00274 -0.00266 2.10118 A4 1.61668 0.00006 0.00000 0.00185 0.00209 1.61877 A5 2.06556 0.00197 0.00000 0.02197 0.02184 2.08739 A6 2.11441 -0.00123 0.00000 -0.01123 -0.01139 2.10303 A7 1.76822 -0.00021 0.00000 -0.02002 -0.02021 1.74801 A8 1.71099 -0.00009 0.00000 -0.00929 -0.00923 1.70176 A9 2.02078 -0.00064 0.00000 0.00074 0.00060 2.02138 A10 2.06777 -0.00100 0.00000 -0.00546 -0.00555 2.06221 A11 2.09746 0.00053 0.00000 0.00358 0.00364 2.10110 A12 2.10612 0.00042 0.00000 0.00121 0.00125 2.10737 A13 2.10262 -0.00063 0.00000 -0.01283 -0.01302 2.08960 A14 1.61664 -0.00002 0.00000 0.00225 0.00247 1.61911 A15 2.09240 0.00039 0.00000 0.00953 0.00944 2.10185 A16 1.71914 -0.00040 0.00000 0.01723 0.01705 1.73618 A17 2.02669 0.00032 0.00000 -0.00339 -0.00331 2.02338 A18 1.70657 0.00021 0.00000 -0.00127 -0.00117 1.70541 A19 1.88853 0.00040 0.00000 -0.01221 -0.01237 1.87617 A20 1.71753 -0.00026 0.00000 0.01659 0.01670 1.73423 A21 1.58417 -0.00021 0.00000 -0.01398 -0.01390 1.57027 A22 1.86479 0.00043 0.00000 0.00271 0.00270 1.86749 A23 2.19156 -0.00018 0.00000 0.00614 0.00604 2.19760 A24 2.10318 -0.00023 0.00000 -0.00277 -0.00274 2.10045 A25 1.97377 -0.00003 0.00000 0.00883 0.00813 1.98191 A26 1.88003 0.00039 0.00000 -0.00603 -0.00584 1.87419 A27 1.92920 -0.00031 0.00000 -0.00682 -0.00658 1.92262 A28 1.90922 -0.00029 0.00000 -0.00415 -0.00377 1.90546 A29 1.91896 0.00014 0.00000 0.00175 0.00182 1.92078 A30 1.84789 0.00011 0.00000 0.00607 0.00595 1.85384 A31 1.86155 0.00016 0.00000 0.01276 0.01268 1.87423 A32 1.75408 -0.00027 0.00000 -0.01303 -0.01296 1.74112 A33 1.54785 0.00010 0.00000 0.01280 0.01291 1.56076 A34 1.86704 0.00034 0.00000 -0.00002 -0.00005 1.86699 A35 2.21178 -0.00045 0.00000 -0.01064 -0.01072 2.20107 A36 2.09689 0.00010 0.00000 0.00360 0.00360 2.10048 A37 1.99025 -0.00054 0.00000 -0.00866 -0.00934 1.98091 A38 1.92359 0.00023 0.00000 0.00072 0.00093 1.92452 A39 1.86575 -0.00005 0.00000 0.00497 0.00521 1.87096 A40 1.91720 0.00011 0.00000 0.00408 0.00416 1.92136 A41 1.90082 0.00037 0.00000 0.00438 0.00472 1.90553 A42 1.86099 -0.00010 0.00000 -0.00531 -0.00542 1.85557 A43 1.90276 0.00060 0.00000 0.00101 0.00099 1.90375 A44 2.35558 -0.00033 0.00000 -0.00192 -0.00193 2.35365 A45 2.02476 -0.00028 0.00000 0.00103 0.00102 2.02578 A46 1.88711 -0.00190 0.00000 -0.00411 -0.00409 1.88302 A47 1.90287 0.00053 0.00000 0.00056 0.00053 1.90340 A48 2.35208 -0.00024 0.00000 0.00120 0.00120 2.35328 A49 2.02822 -0.00029 0.00000 -0.00171 -0.00171 2.02650 D1 1.20835 -0.00017 0.00000 -0.00798 -0.00802 1.20033 D2 -0.61294 -0.00033 0.00000 0.00994 0.01014 -0.60280 D3 2.97152 -0.00044 0.00000 -0.01963 -0.01940 2.95212 D4 -1.76113 -0.00011 0.00000 -0.01083 -0.01097 -1.77210 D5 2.70077 -0.00027 0.00000 0.00709 0.00719 2.70796 D6 0.00204 -0.00038 0.00000 -0.02248 -0.02235 -0.02031 D7 -0.00220 -0.00038 0.00000 -0.00035 -0.00034 -0.00254 D8 -2.98017 -0.00013 0.00000 0.00414 0.00404 -2.97613 D9 2.96749 -0.00038 0.00000 0.00306 0.00316 2.97065 D10 -0.01048 -0.00014 0.00000 0.00755 0.00754 -0.00294 D11 -1.04990 -0.00085 0.00000 0.00954 0.00940 -1.04050 D12 -2.98571 -0.00133 0.00000 0.00328 0.00329 -2.98242 D13 1.18552 -0.00104 0.00000 0.00689 0.00698 1.19249 D14 1.03749 0.00117 0.00000 0.02938 0.02911 1.06660 D15 -0.89832 0.00069 0.00000 0.02312 0.02300 -0.87532 D16 -3.01028 0.00098 0.00000 0.02673 0.02668 -2.98359 D17 3.10461 0.00041 0.00000 0.02196 0.02189 3.12650 D18 1.16879 -0.00007 0.00000 0.01569 0.01578 1.18458 D19 -0.94316 0.00022 0.00000 0.01930 0.01947 -0.92369 D20 0.63472 0.00024 0.00000 -0.04823 -0.04818 0.58653 D21 2.80030 0.00017 0.00000 -0.04871 -0.04890 2.75140 D22 -1.46698 0.00015 0.00000 -0.05187 -0.05195 -1.51894 D23 -1.09786 -0.00028 0.00000 -0.04519 -0.04483 -1.14269 D24 1.06772 -0.00035 0.00000 -0.04567 -0.04555 1.02218 D25 3.08363 -0.00038 0.00000 -0.04883 -0.04860 3.03503 D26 -2.92637 0.00015 0.00000 -0.02361 -0.02332 -2.94969 D27 -0.76079 0.00008 0.00000 -0.02409 -0.02404 -0.78483 D28 1.25511 0.00006 0.00000 -0.02725 -0.02709 1.22802 D29 0.58535 -0.00025 0.00000 0.01290 0.01266 0.59801 D30 -1.18543 0.00034 0.00000 -0.00653 -0.00652 -1.19195 D31 -2.93991 0.00004 0.00000 -0.00786 -0.00812 -2.94803 D32 -2.72071 -0.00048 0.00000 0.00861 0.00849 -2.71222 D33 1.79169 0.00010 0.00000 -0.01082 -0.01069 1.78101 D34 0.03721 -0.00019 0.00000 -0.01215 -0.01228 0.02493 D35 -0.51190 0.00009 0.00000 -0.05062 -0.05079 -0.56269 D36 1.60000 -0.00002 0.00000 -0.05443 -0.05447 1.54553 D37 -2.67194 0.00017 0.00000 -0.05421 -0.05412 -2.72605 D38 1.20106 -0.00032 0.00000 -0.04037 -0.04069 1.16038 D39 -2.97022 -0.00043 0.00000 -0.04418 -0.04436 -3.01459 D40 -0.95897 -0.00024 0.00000 -0.04396 -0.04401 -1.00298 D41 2.99953 -0.00021 0.00000 -0.03345 -0.03376 2.96578 D42 -1.17175 -0.00032 0.00000 -0.03727 -0.03743 -1.20919 D43 0.83950 -0.00013 0.00000 -0.03704 -0.03708 0.80241 D44 1.01873 -0.00028 0.00000 0.01276 0.01290 1.03163 D45 2.96356 0.00003 0.00000 0.01164 0.01163 2.97519 D46 -1.21760 0.00013 0.00000 0.01681 0.01673 -1.20087 D47 -1.09907 0.00042 0.00000 0.02291 0.02314 -1.07593 D48 0.84576 0.00074 0.00000 0.02179 0.02187 0.86763 D49 2.94779 0.00083 0.00000 0.02697 0.02697 2.97476 D50 3.12437 0.00014 0.00000 0.02270 0.02282 -3.13600 D51 -1.21399 0.00045 0.00000 0.02158 0.02155 -1.19244 D52 0.88803 0.00055 0.00000 0.02676 0.02664 0.91468 D53 0.01795 -0.00003 0.00000 -0.01362 -0.01361 0.00434 D54 -1.84732 0.00007 0.00000 -0.00423 -0.00422 -1.85154 D55 1.78334 0.00003 0.00000 0.00900 0.00890 1.79224 D56 1.85217 0.00002 0.00000 0.00131 0.00131 1.85348 D57 -0.01310 0.00012 0.00000 0.01070 0.01070 -0.00240 D58 -2.66563 0.00008 0.00000 0.02394 0.02382 -2.64180 D59 -1.80809 0.00003 0.00000 0.01191 0.01200 -1.79609 D60 2.60982 0.00013 0.00000 0.02130 0.02139 2.63121 D61 -0.04270 0.00009 0.00000 0.03453 0.03451 -0.00819 D62 1.95745 0.00027 0.00000 -0.01559 -0.01567 1.94178 D63 -1.17700 0.00018 0.00000 -0.02369 -0.02376 -1.20076 D64 0.00256 -0.00018 0.00000 -0.00955 -0.00955 -0.00699 D65 -3.13189 -0.00027 0.00000 -0.01765 -0.01764 3.13365 D66 -2.65199 -0.00019 0.00000 -0.02257 -0.02254 -2.67454 D67 0.49674 -0.00028 0.00000 -0.03067 -0.03063 0.46611 D68 -0.08287 0.00055 0.00000 0.06751 0.06746 -0.01542 D69 -2.25189 0.00055 0.00000 0.06976 0.06989 -2.18200 D70 1.99909 0.00039 0.00000 0.07134 0.07135 2.07044 D71 -2.17816 0.00027 0.00000 0.07227 0.07220 -2.10595 D72 1.93601 0.00028 0.00000 0.07453 0.07464 2.01065 D73 -0.09619 0.00012 0.00000 0.07610 0.07609 -0.02010 D74 2.08278 0.00022 0.00000 0.06634 0.06617 2.14895 D75 -0.08623 0.00023 0.00000 0.06859 0.06860 -0.01764 D76 -2.11844 0.00007 0.00000 0.07017 0.07005 -2.04839 D77 -1.92101 -0.00018 0.00000 -0.01724 -0.01717 -1.93818 D78 1.23549 -0.00030 0.00000 -0.02797 -0.02790 1.20759 D79 0.01957 0.00000 0.00000 -0.00851 -0.00851 0.01106 D80 -3.10712 -0.00012 0.00000 -0.01924 -0.01924 -3.12636 D81 2.71064 -0.00016 0.00000 -0.02539 -0.02545 2.68519 D82 -0.41605 -0.00027 0.00000 -0.03612 -0.03618 -0.45222 D83 -0.01797 -0.00009 0.00000 0.00255 0.00255 -0.01542 D84 3.11189 0.00000 0.00000 0.01097 0.01099 3.12288 D85 0.00973 0.00017 0.00000 0.00420 0.00418 0.01391 D86 -3.13751 0.00024 0.00000 0.01062 0.01058 -3.12693 Item Value Threshold Converged? Maximum Force 0.005347 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.102732 0.001800 NO RMS Displacement 0.022367 0.001200 NO Predicted change in Energy=-4.132004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868022 0.702937 -0.621092 2 6 0 1.242133 0.846724 0.616487 3 6 0 1.062710 0.518280 -1.747347 4 6 0 -0.319480 0.485230 -1.569416 5 6 0 0.574284 -1.213937 0.635190 6 6 0 -0.950133 1.336088 -0.520822 7 6 0 -0.242246 -1.405109 -0.497871 8 6 0 -0.069029 1.548469 0.700720 9 6 0 -1.647408 -1.477986 -0.013340 10 8 0 -1.660812 -1.316954 1.387205 11 6 0 -0.327588 -1.165501 1.818349 12 8 0 -0.163806 -1.030178 3.020244 13 8 0 -2.733772 -1.642942 -0.544701 14 1 0 2.957948 0.575705 -0.689769 15 1 0 1.830742 0.815739 1.547968 16 1 0 1.511695 0.246676 -2.713599 17 1 0 -0.980405 0.162964 -2.390437 18 1 0 1.609160 -1.547751 0.743147 19 1 0 -1.178848 2.334004 -0.989921 20 1 0 -1.939209 0.900462 -0.211607 21 1 0 0.048863 -1.905702 -1.424206 22 1 0 -0.617771 1.237911 1.631182 23 1 0 0.148281 2.647816 0.813572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394279 0.000000 3 C 1.396808 2.393278 0.000000 4 C 2.394134 2.710624 1.393988 0.000000 5 C 2.631807 2.166263 2.985903 2.923400 0.000000 6 C 2.890143 2.517732 2.494937 1.490379 3.187920 7 C 2.985343 2.918206 2.638850 2.174294 1.409643 8 C 2.492845 1.489526 2.887067 2.519270 2.837082 9 C 4.181391 3.761702 3.786370 2.835310 2.329426 10 O 4.534962 3.701701 4.539941 3.713306 2.360464 11 C 3.776590 2.820911 4.181176 3.768544 1.488484 12 O 4.515677 3.358194 5.160619 4.835874 2.503403 13 O 5.165800 4.832661 4.531062 3.377568 3.538279 14 H 1.099474 2.173426 2.171104 3.394628 3.261930 15 H 2.172311 1.102305 3.396682 3.801417 2.555667 16 H 2.171112 3.394436 1.099545 2.172387 3.771805 17 H 3.396423 3.801157 2.171206 1.102158 3.669786 18 H 2.644571 2.425750 3.281715 3.633265 1.092729 19 H 3.475605 3.264000 2.982471 2.119503 4.278123 20 H 3.834280 3.287790 3.393535 2.153969 3.391960 21 H 3.280142 3.628246 2.647262 2.423493 2.235110 22 H 3.396778 2.154501 3.841398 3.301413 2.902508 23 H 2.966197 2.116433 3.453898 3.251801 3.889272 6 7 8 9 10 6 C 0.000000 7 C 2.831218 0.000000 8 C 1.521057 3.192217 0.000000 9 C 2.943254 1.488140 3.487204 0.000000 10 O 3.344288 2.360849 3.348982 1.409835 0.000000 11 C 3.480981 2.330144 2.946452 2.279178 1.409365 12 O 4.330898 3.538907 3.469668 3.406499 2.233850 13 O 3.472256 2.503290 4.340166 1.220550 2.233779 14 H 3.984949 3.768513 3.470204 5.087681 5.406377 15 H 3.504842 3.662636 2.205414 4.449312 4.094529 16 H 3.472130 3.273248 3.981322 4.499532 5.415378 17 H 2.207396 2.566231 3.507917 2.964490 4.113840 18 H 4.057601 2.233423 3.522031 3.344005 3.340777 19 H 1.126144 3.885911 2.169569 3.962894 4.383207 20 H 1.124125 2.877028 2.179410 2.404469 2.747842 21 H 3.510456 1.092444 4.057155 2.247402 3.342700 22 H 2.179730 3.414592 1.123977 3.337768 2.770341 23 H 2.169735 4.277686 1.126287 4.574989 4.395596 11 12 13 14 15 11 C 0.000000 12 O 1.220529 0.000000 13 O 3.406123 4.437233 0.000000 14 H 4.485220 5.107681 6.110574 0.000000 15 H 2.942245 3.090829 5.590989 2.517077 0.000000 16 H 5.090752 6.108569 5.128232 2.509142 4.311215 17 H 4.461487 5.600526 3.121271 4.309669 4.882591 18 H 2.247925 2.931973 4.530858 2.895089 2.506576 19 H 4.567007 5.331928 4.293264 4.504974 4.219436 20 H 3.314550 4.162246 2.685365 4.931151 4.161227 21 H 3.347204 4.534855 2.930124 3.893527 4.406262 22 H 2.428091 2.698112 4.184643 4.314058 2.486035 23 H 3.972079 4.300516 5.344319 3.801041 2.593553 16 17 18 19 20 16 H 0.000000 17 H 2.514359 0.000000 18 H 3.895967 4.410413 0.000000 19 H 3.816678 2.591185 5.083753 0.000000 20 H 4.312324 2.492089 4.415453 1.799712 0.000000 21 H 2.904332 2.504471 2.694452 4.435199 3.646558 22 H 4.939058 4.178568 3.675288 2.895929 2.292584 23 H 4.479432 4.208812 4.443188 2.261048 2.908926 21 22 23 21 H 0.000000 22 H 4.434196 0.000000 23 H 5.074649 1.800876 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304385 -0.698105 -0.664378 2 6 0 1.366428 -1.352706 0.132961 3 6 0 2.308775 0.698694 -0.661719 4 6 0 1.373889 1.357907 0.134917 5 6 0 -0.290883 -0.702767 -1.101377 6 6 0 0.962089 0.762343 1.437589 7 6 0 -0.293516 0.706873 -1.099372 8 6 0 0.969221 -0.758696 1.439890 9 6 0 -1.428125 1.137884 -0.238296 10 8 0 -2.077923 -0.003882 0.273336 11 6 0 -1.421882 -1.141285 -0.238749 12 8 0 -1.877157 -2.221918 0.099849 13 8 0 -1.892835 2.215288 0.097842 14 1 0 2.910715 -1.254814 -1.393268 15 1 0 1.205302 -2.438328 0.030298 16 1 0 2.920806 1.254299 -1.386785 17 1 0 1.219316 2.444242 0.031302 18 1 0 0.064084 -1.341902 -1.913511 19 1 0 1.679703 1.136776 2.220552 20 1 0 -0.053020 1.143478 1.734146 21 1 0 0.064681 1.352536 -1.904511 22 1 0 -0.036525 -1.148949 1.755330 23 1 0 1.705982 -1.124092 2.209431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203083 0.8810221 0.6755764 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 470.5816907898 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000539 0.000644 0.007165 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504059064868E-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 0.000074308 -0.000075857 -0.000426948 2 6 0.000520483 0.000013738 0.000428505 3 6 0.000243759 -0.000099379 -0.000163700 4 6 -0.000199958 0.000333393 0.000568004 5 6 0.000224428 -0.000032775 0.000398806 6 6 -0.000505468 -0.000299158 -0.000865065 7 6 -0.000476339 -0.000017864 -0.000407750 8 6 0.000166131 0.000078591 0.000410860 9 6 -0.000150232 -0.000100450 -0.000107234 10 8 0.000071312 0.000038290 -0.000141844 11 6 -0.000025494 0.000105756 0.000091019 12 8 0.000038089 -0.000068384 0.000041947 13 8 0.000000892 0.000016073 -0.000025399 14 1 -0.000003489 0.000024695 0.000036620 15 1 0.000054034 -0.000047321 0.000015668 16 1 0.000016581 -0.000038660 0.000026229 17 1 -0.000122789 -0.000031596 0.000137594 18 1 0.000060514 0.000223537 -0.000013795 19 1 0.000095496 -0.000010259 -0.000076238 20 1 -0.000058588 0.000137460 0.000027443 21 1 0.000132490 -0.000051199 0.000025555 22 1 -0.000039420 -0.000132178 -0.000045062 23 1 -0.000116741 0.000033548 0.000064790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865065 RMS 0.000222481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641986 RMS 0.000103675 Search for a saddle point. Step number 35 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 8 9 11 12 17 18 19 20 21 24 26 27 28 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08643 0.00181 0.00354 0.00752 0.00895 Eigenvalues --- 0.01032 0.01221 0.01522 0.01754 0.02256 Eigenvalues --- 0.02479 0.02667 0.03062 0.03388 0.03540 Eigenvalues --- 0.03623 0.03681 0.03839 0.03941 0.04054 Eigenvalues --- 0.04224 0.04283 0.04451 0.04599 0.05891 Eigenvalues --- 0.06154 0.06433 0.06522 0.07110 0.07754 Eigenvalues --- 0.08382 0.09516 0.09756 0.10995 0.12380 Eigenvalues --- 0.13237 0.13983 0.16448 0.17035 0.21974 Eigenvalues --- 0.28522 0.29574 0.30881 0.31803 0.32799 Eigenvalues --- 0.32934 0.33098 0.33124 0.34162 0.34849 Eigenvalues --- 0.34859 0.35515 0.37238 0.37873 0.38248 Eigenvalues --- 0.40536 0.46428 0.48361 0.50161 0.56450 Eigenvalues --- 0.71911 1.22794 1.24440 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D58 1 0.58040 0.56539 -0.14419 0.13739 -0.12657 D66 R7 D32 D5 D35 1 -0.12184 -0.11551 -0.11508 0.11470 0.10595 RFO step: Lambda0=1.197324325D-07 Lambda=-3.91702949D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00744185 RMS(Int)= 0.00003838 Iteration 2 RMS(Cart)= 0.00004468 RMS(Int)= 0.00001082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63481 0.00033 0.00000 0.00148 0.00148 2.63629 R2 2.63959 0.00006 0.00000 -0.00037 -0.00037 2.63922 R3 2.07770 -0.00001 0.00000 0.00000 0.00000 2.07771 R4 4.09364 -0.00008 0.00000 0.00963 0.00963 4.10327 R5 2.81480 0.00035 0.00000 0.00115 0.00115 2.81594 R6 2.08305 0.00004 0.00000 -0.00012 -0.00012 2.08294 R7 2.63426 0.00037 0.00000 0.00103 0.00103 2.63529 R8 2.07784 -0.00001 0.00000 -0.00014 -0.00014 2.07770 R9 2.81641 -0.00037 0.00000 -0.00223 -0.00223 2.81418 R10 4.10882 -0.00006 0.00000 -0.01016 -0.01016 4.09867 R11 2.08278 -0.00002 0.00000 0.00033 0.00033 2.08310 R12 2.66384 0.00050 0.00000 0.00240 0.00240 2.66624 R13 2.81283 0.00002 0.00000 -0.00060 -0.00060 2.81223 R14 2.06496 -0.00001 0.00000 -0.00037 -0.00037 2.06459 R15 2.87438 0.00064 0.00000 0.00302 0.00302 2.87740 R16 2.12810 0.00000 0.00000 0.00014 0.00014 2.12824 R17 2.12429 0.00001 0.00000 -0.00028 -0.00028 2.12401 R18 2.81218 -0.00004 0.00000 0.00021 0.00021 2.81239 R19 2.06442 0.00004 0.00000 0.00031 0.00031 2.06473 R20 2.12401 0.00002 0.00000 0.00012 0.00012 2.12413 R21 2.12837 0.00002 0.00000 -0.00033 -0.00033 2.12804 R22 2.66420 0.00002 0.00000 -0.00055 -0.00056 2.66365 R23 2.30651 0.00001 0.00000 -0.00003 -0.00003 2.30648 R24 2.66331 0.00013 0.00000 0.00034 0.00034 2.66365 R25 2.30646 0.00004 0.00000 0.00005 0.00005 2.30651 A1 2.06067 -0.00004 0.00000 0.00095 0.00094 2.06160 A2 2.10875 -0.00003 0.00000 -0.00150 -0.00149 2.10725 A3 2.10118 0.00006 0.00000 0.00054 0.00055 2.10173 A4 1.61877 0.00000 0.00000 0.00054 0.00055 1.61932 A5 2.08739 -0.00009 0.00000 0.00185 0.00182 2.08922 A6 2.10303 0.00005 0.00000 0.00014 0.00014 2.10317 A7 1.74801 -0.00010 0.00000 -0.00843 -0.00845 1.73956 A8 1.70176 0.00002 0.00000 0.00050 0.00050 1.70226 A9 2.02138 0.00008 0.00000 0.00091 0.00091 2.02229 A10 2.06221 0.00008 0.00000 -0.00112 -0.00113 2.06108 A11 2.10110 -0.00006 0.00000 0.00024 0.00024 2.10134 A12 2.10737 -0.00001 0.00000 0.00079 0.00079 2.10816 A13 2.08960 0.00014 0.00000 -0.00031 -0.00034 2.08926 A14 1.61911 -0.00007 0.00000 0.00000 0.00000 1.61911 A15 2.10185 0.00000 0.00000 0.00100 0.00100 2.10285 A16 1.73618 0.00012 0.00000 0.00787 0.00786 1.74405 A17 2.02338 -0.00014 0.00000 -0.00237 -0.00235 2.02103 A18 1.70541 -0.00006 0.00000 -0.00340 -0.00340 1.70201 A19 1.87617 0.00005 0.00000 -0.00157 -0.00159 1.87458 A20 1.73423 0.00008 0.00000 0.00583 0.00583 1.74006 A21 1.57027 -0.00014 0.00000 -0.00683 -0.00682 1.56345 A22 1.86749 -0.00009 0.00000 -0.00055 -0.00055 1.86694 A23 2.19760 0.00005 0.00000 0.00160 0.00159 2.19919 A24 2.10045 0.00006 0.00000 0.00084 0.00084 2.10129 A25 1.98191 -0.00011 0.00000 -0.00123 -0.00129 1.98061 A26 1.87419 0.00000 0.00000 -0.00194 -0.00193 1.87226 A27 1.92262 0.00008 0.00000 0.00229 0.00231 1.92493 A28 1.90546 0.00005 0.00000 0.00008 0.00010 1.90555 A29 1.92078 0.00001 0.00000 -0.00035 -0.00033 1.92045 A30 1.85384 -0.00002 0.00000 0.00126 0.00125 1.85510 A31 1.87423 -0.00005 0.00000 0.00113 0.00112 1.87535 A32 1.74112 -0.00003 0.00000 -0.00369 -0.00368 1.73743 A33 1.56076 0.00007 0.00000 0.00559 0.00560 1.56636 A34 1.86699 0.00007 0.00000 0.00016 0.00016 1.86714 A35 2.20107 -0.00008 0.00000 -0.00290 -0.00290 2.19817 A36 2.10048 0.00000 0.00000 0.00087 0.00087 2.10135 A37 1.98091 0.00005 0.00000 0.00054 0.00048 1.98139 A38 1.92452 0.00002 0.00000 -0.00084 -0.00082 1.92370 A39 1.87096 0.00002 0.00000 0.00281 0.00283 1.87379 A40 1.92136 -0.00006 0.00000 -0.00125 -0.00123 1.92013 A41 1.90553 -0.00004 0.00000 -0.00038 -0.00037 1.90516 A42 1.85557 0.00002 0.00000 -0.00086 -0.00087 1.85471 A43 1.90375 -0.00012 0.00000 -0.00052 -0.00052 1.90323 A44 2.35365 0.00003 0.00000 -0.00011 -0.00011 2.35354 A45 2.02578 0.00008 0.00000 0.00063 0.00063 2.02642 A46 1.88302 0.00021 0.00000 0.00090 0.00089 1.88392 A47 1.90340 -0.00007 0.00000 0.00002 0.00002 1.90342 A48 2.35328 0.00000 0.00000 0.00029 0.00029 2.35357 A49 2.02650 0.00007 0.00000 -0.00031 -0.00031 2.02619 D1 1.20033 -0.00006 0.00000 -0.00528 -0.00529 1.19505 D2 -0.60280 0.00008 0.00000 0.00388 0.00389 -0.59891 D3 2.95212 -0.00003 0.00000 -0.00435 -0.00434 2.94778 D4 -1.77210 -0.00004 0.00000 -0.00528 -0.00528 -1.77738 D5 2.70796 0.00009 0.00000 0.00389 0.00390 2.71185 D6 -0.02031 -0.00001 0.00000 -0.00434 -0.00434 -0.02465 D7 -0.00254 0.00006 0.00000 0.00318 0.00319 0.00065 D8 -2.97613 0.00005 0.00000 0.00376 0.00376 -2.97237 D9 2.97065 0.00004 0.00000 0.00297 0.00298 2.97363 D10 -0.00294 0.00003 0.00000 0.00355 0.00355 0.00061 D11 -1.04050 0.00006 0.00000 0.00648 0.00647 -1.03403 D12 -2.98242 0.00010 0.00000 0.00520 0.00520 -2.97722 D13 1.19249 0.00006 0.00000 0.00509 0.00510 1.19759 D14 1.06660 -0.00005 0.00000 0.00714 0.00712 1.07372 D15 -0.87532 -0.00001 0.00000 0.00587 0.00585 -0.86948 D16 -2.98359 -0.00005 0.00000 0.00575 0.00575 -2.97784 D17 3.12650 0.00001 0.00000 0.00617 0.00615 3.13266 D18 1.18458 0.00005 0.00000 0.00489 0.00489 1.18946 D19 -0.92369 0.00001 0.00000 0.00478 0.00479 -0.91891 D20 0.58653 -0.00008 0.00000 -0.01669 -0.01670 0.56984 D21 2.75140 -0.00010 0.00000 -0.01859 -0.01860 2.73280 D22 -1.51894 -0.00007 0.00000 -0.01848 -0.01849 -1.53742 D23 -1.14269 0.00001 0.00000 -0.01274 -0.01274 -1.15542 D24 1.02218 -0.00002 0.00000 -0.01464 -0.01464 1.00754 D25 3.03503 0.00002 0.00000 -0.01453 -0.01452 3.02050 D26 -2.94969 0.00001 0.00000 -0.00903 -0.00902 -2.95872 D27 -0.78483 -0.00001 0.00000 -0.01093 -0.01093 -0.79575 D28 1.22802 0.00002 0.00000 -0.01082 -0.01081 1.21721 D29 0.59801 0.00004 0.00000 0.00353 0.00353 0.60153 D30 -1.19195 -0.00008 0.00000 -0.00558 -0.00557 -1.19753 D31 -2.94803 0.00003 0.00000 -0.00175 -0.00176 -2.94979 D32 -2.71222 0.00005 0.00000 0.00290 0.00289 -2.70933 D33 1.78101 -0.00008 0.00000 -0.00621 -0.00621 1.77480 D34 0.02493 0.00003 0.00000 -0.00239 -0.00239 0.02254 D35 -0.56269 -0.00002 0.00000 -0.01618 -0.01617 -0.57887 D36 1.54553 -0.00002 0.00000 -0.01819 -0.01819 1.52734 D37 -2.72605 -0.00001 0.00000 -0.01658 -0.01658 -2.74263 D38 1.16038 0.00001 0.00000 -0.01151 -0.01151 1.14887 D39 -3.01459 0.00001 0.00000 -0.01353 -0.01353 -3.02811 D40 -1.00298 0.00002 0.00000 -0.01192 -0.01191 -1.01490 D41 2.96578 -0.00003 0.00000 -0.01186 -0.01186 2.95392 D42 -1.20919 -0.00004 0.00000 -0.01387 -0.01388 -1.22306 D43 0.80241 -0.00002 0.00000 -0.01226 -0.01226 0.79015 D44 1.03163 0.00004 0.00000 0.00657 0.00658 1.03821 D45 2.97519 0.00009 0.00000 0.00561 0.00561 2.98080 D46 -1.20087 0.00011 0.00000 0.00724 0.00724 -1.19364 D47 -1.07593 -0.00011 0.00000 0.00566 0.00568 -1.07024 D48 0.86763 -0.00006 0.00000 0.00470 0.00471 0.87234 D49 2.97476 -0.00004 0.00000 0.00634 0.00634 2.98109 D50 -3.13600 0.00002 0.00000 0.00712 0.00713 -3.12887 D51 -1.19244 0.00007 0.00000 0.00615 0.00616 -1.18629 D52 0.91468 0.00009 0.00000 0.00779 0.00779 0.92247 D53 0.00434 -0.00009 0.00000 -0.00629 -0.00629 -0.00195 D54 -1.85154 -0.00007 0.00000 -0.00267 -0.00267 -1.85421 D55 1.79224 -0.00008 0.00000 0.00066 0.00065 1.79289 D56 1.85348 -0.00001 0.00000 -0.00061 -0.00061 1.85288 D57 -0.00240 0.00001 0.00000 0.00302 0.00302 0.00061 D58 -2.64180 0.00000 0.00000 0.00634 0.00633 -2.63547 D59 -1.79609 0.00003 0.00000 0.00328 0.00329 -1.79280 D60 2.63121 0.00006 0.00000 0.00690 0.00691 2.63812 D61 -0.00819 0.00005 0.00000 0.01023 0.01023 0.00204 D62 1.94178 0.00005 0.00000 -0.00193 -0.00194 1.93984 D63 -1.20076 0.00002 0.00000 -0.00347 -0.00348 -1.20424 D64 -0.00699 -0.00002 0.00000 -0.00235 -0.00235 -0.00935 D65 3.13365 -0.00004 0.00000 -0.00390 -0.00389 3.12976 D66 -2.67454 -0.00006 0.00000 -0.00628 -0.00628 -2.68081 D67 0.46611 -0.00008 0.00000 -0.00782 -0.00782 0.45829 D68 -0.01542 0.00004 0.00000 0.02088 0.02088 0.00546 D69 -2.18200 0.00003 0.00000 0.02256 0.02256 -2.15944 D70 2.07044 0.00006 0.00000 0.02453 0.02452 2.09496 D71 -2.10595 0.00007 0.00000 0.02409 0.02410 -2.08186 D72 2.01065 0.00006 0.00000 0.02577 0.02578 2.03643 D73 -0.02010 0.00010 0.00000 0.02774 0.02774 0.00763 D74 2.14895 0.00007 0.00000 0.02272 0.02272 2.17166 D75 -0.01764 0.00006 0.00000 0.02440 0.02440 0.00676 D76 -2.04839 0.00009 0.00000 0.02637 0.02636 -2.02203 D77 -1.93818 0.00004 0.00000 -0.00256 -0.00255 -1.94073 D78 1.20759 0.00002 0.00000 -0.00490 -0.00489 1.20269 D79 0.01106 0.00000 0.00000 -0.00275 -0.00275 0.00831 D80 -3.12636 -0.00002 0.00000 -0.00509 -0.00509 -3.13145 D81 2.68519 -0.00002 0.00000 -0.00713 -0.00713 2.67807 D82 -0.45222 -0.00004 0.00000 -0.00947 -0.00947 -0.46169 D83 -0.01542 -0.00001 0.00000 0.00126 0.00126 -0.01416 D84 3.12288 0.00000 0.00000 0.00310 0.00310 3.12598 D85 0.01391 0.00002 0.00000 0.00064 0.00064 0.01455 D86 -3.12693 0.00004 0.00000 0.00185 0.00185 -3.12508 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.034976 0.001800 NO RMS Displacement 0.007442 0.001200 NO Predicted change in Energy=-1.973942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868216 0.705892 -0.626445 2 6 0 1.246809 0.852004 0.614003 3 6 0 1.059892 0.514397 -1.749154 4 6 0 -0.322073 0.481094 -1.565341 5 6 0 0.574431 -1.212478 0.638801 6 6 0 -0.948746 1.339923 -0.522552 7 6 0 -0.240238 -1.404686 -0.496999 8 6 0 -0.069348 1.544984 0.703453 9 6 0 -1.646702 -1.477038 -0.015832 10 8 0 -1.662481 -1.318436 1.384668 11 6 0 -0.330242 -1.167321 1.819549 12 8 0 -0.169788 -1.036118 3.022375 13 8 0 -2.732096 -1.637986 -0.550359 14 1 0 2.958393 0.582283 -0.697733 15 1 0 1.838831 0.822320 1.543286 16 1 0 1.505984 0.237564 -2.715180 17 1 0 -0.987138 0.155500 -2.381926 18 1 0 1.610822 -1.540261 0.748710 19 1 0 -1.162091 2.339181 -0.996191 20 1 0 -1.944151 0.917344 -0.216094 21 1 0 0.054950 -1.909247 -1.420081 22 1 0 -0.617712 1.219403 1.629064 23 1 0 0.137807 2.644630 0.829914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395065 0.000000 3 C 1.396615 2.394457 0.000000 4 C 2.393622 2.710812 1.394533 0.000000 5 C 2.637209 2.171357 2.986653 2.920641 0.000000 6 C 2.889301 2.519976 2.494127 1.489199 3.191169 7 C 2.986114 2.922034 2.634598 2.168920 1.410912 8 C 2.495367 1.490132 2.890082 2.518562 2.832354 9 C 4.182425 3.767430 3.780988 2.826641 2.330658 10 O 4.539637 3.710620 4.537778 3.706420 2.360365 11 C 3.784843 2.831626 4.182857 3.764946 1.488167 12 O 4.527908 3.372241 5.165627 4.834486 2.503276 13 O 5.163568 4.836059 4.522061 3.365843 3.539532 14 H 1.099475 2.173228 2.171266 3.394766 3.269673 15 H 2.173051 1.102243 3.397311 3.801250 2.560704 16 H 2.171027 3.395315 1.099473 2.173299 3.770888 17 H 3.396718 3.801476 2.172450 1.102331 3.665331 18 H 2.646225 2.423547 3.280924 3.629984 1.092532 19 H 3.462240 3.256873 2.972204 2.117085 4.278199 20 H 3.840214 3.297810 3.396603 2.154511 3.407381 21 H 3.279748 3.630775 2.644286 2.424248 2.234802 22 H 3.395711 2.154476 3.837153 3.291918 2.883725 23 H 2.978926 2.118964 3.469830 3.260310 3.886444 6 7 8 9 10 6 C 0.000000 7 C 2.834698 0.000000 8 C 1.522655 3.189176 0.000000 9 C 2.946044 1.488253 3.483968 0.000000 10 O 3.348697 2.360273 3.346835 1.409540 0.000000 11 C 3.486296 2.330416 2.944544 2.279828 1.409545 12 O 4.338070 3.539322 3.471251 3.406815 2.233813 13 O 3.471175 2.503325 4.335155 1.220535 2.233947 14 H 3.983771 3.770885 3.472367 5.090450 5.413095 15 H 3.508017 3.666722 2.206516 4.457223 4.106968 16 H 3.471096 3.265976 3.984729 4.490631 5.410089 17 H 2.204904 2.558318 3.506075 2.949339 4.100707 18 H 4.057456 2.235306 3.513369 3.346637 3.341880 19 H 1.126218 3.887872 2.171088 3.969821 4.392839 20 H 1.123975 2.893796 2.180455 2.421084 2.764144 21 H 3.517111 1.092610 4.056669 2.248186 3.341444 22 H 2.180266 3.398305 1.124039 3.321942 2.755340 23 H 2.170719 4.277917 1.126111 4.570329 4.388015 11 12 13 14 15 11 C 0.000000 12 O 1.220553 0.000000 13 O 3.406889 4.437578 0.000000 14 H 4.495881 5.122884 6.110072 0.000000 15 H 2.956328 3.110635 5.597306 2.516586 0.000000 16 H 5.090108 6.111466 5.115218 2.509664 4.311294 17 H 4.453511 5.594147 3.100985 4.311132 4.882421 18 H 2.248002 2.931601 4.534100 2.900575 2.503024 19 H 4.573393 5.340991 4.299016 4.489338 4.213709 20 H 3.330822 4.177567 2.694866 4.937527 4.173176 21 H 3.345748 4.533021 2.932171 3.893518 4.407407 22 H 2.411509 2.688740 4.169554 4.313749 2.489906 23 H 3.966033 4.295277 5.336881 3.813487 2.592912 16 17 18 19 20 16 H 0.000000 17 H 2.516635 0.000000 18 H 3.894892 4.407480 0.000000 19 H 3.806617 2.592167 5.077774 0.000000 20 H 4.314042 2.487389 4.428149 1.800496 0.000000 21 H 2.896822 2.504850 2.694539 4.439596 3.665462 22 H 4.934222 4.166102 3.654741 2.905550 2.292442 23 H 4.498173 4.216300 4.437305 2.262233 2.900379 21 22 23 21 H 0.000000 22 H 4.420205 0.000000 23 H 5.080073 1.800200 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308235 -0.698395 -0.663205 2 6 0 1.371737 -1.356797 0.134093 3 6 0 2.306859 0.698220 -0.663326 4 6 0 1.369675 1.354014 0.134384 5 6 0 -0.292644 -0.706254 -1.099364 6 6 0 0.967053 0.760399 1.439463 7 6 0 -0.291287 0.704657 -1.100022 8 6 0 0.964142 -0.762252 1.438269 9 6 0 -1.424080 1.140761 -0.238924 10 8 0 -2.078496 0.001714 0.272072 11 6 0 -1.426804 -1.139066 -0.238553 12 8 0 -1.888684 -2.217274 0.098913 13 8 0 -1.882584 2.220300 0.098825 14 1 0 2.917599 -1.254567 -1.389975 15 1 0 1.213015 -2.442571 0.029971 16 1 0 2.914818 1.255095 -1.390730 17 1 0 1.209888 2.439849 0.031600 18 1 0 0.065046 -1.349217 -1.907005 19 1 0 1.697419 1.128401 2.213742 20 1 0 -0.041924 1.147134 1.748852 21 1 0 0.066281 1.345320 -1.909648 22 1 0 -0.048550 -1.145283 1.740273 23 1 0 1.687193 -1.133805 2.217545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200865 0.8806371 0.6752348 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 470.5350309397 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000008 0.000071 0.001051 Ang= -0.12 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) = -0.504162274977E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 -0.000280494 0.000031066 0.000546447 2 6 -0.000309524 -0.000278310 -0.000544193 3 6 0.000224481 0.000014809 0.000233907 4 6 -0.000142483 -0.000503001 -0.000350012 5 6 -0.000273298 0.000201532 -0.000445995 6 6 0.000244331 0.000274173 0.000580688 7 6 0.000298865 0.000284280 0.000378948 8 6 0.000033022 -0.000068510 -0.000221860 9 6 0.000149198 0.000039776 0.000016777 10 8 -0.000147156 0.000052844 0.000029981 11 6 0.000120563 -0.000017501 -0.000092351 12 8 0.000006717 -0.000025983 0.000010458 13 8 -0.000002406 -0.000038174 0.000007770 14 1 -0.000012680 0.000013568 -0.000015715 15 1 -0.000000739 0.000050959 -0.000074149 16 1 -0.000026038 0.000015485 -0.000012296 17 1 0.000060430 -0.000039093 -0.000060178 18 1 -0.000020188 -0.000042544 -0.000057550 19 1 -0.000002758 0.000029341 0.000099940 20 1 0.000042122 -0.000068414 0.000029570 21 1 0.000008590 0.000042210 0.000006987 22 1 -0.000006726 0.000053131 -0.000013347 23 1 0.000036172 -0.000021644 -0.000053827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580688 RMS 0.000195267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587923 RMS 0.000097707 Search for a saddle point. Step number 36 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 8 9 11 12 18 19 20 21 24 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08607 0.00135 0.00405 0.00832 0.00887 Eigenvalues --- 0.01037 0.01218 0.01520 0.01743 0.02253 Eigenvalues --- 0.02492 0.02658 0.03046 0.03403 0.03533 Eigenvalues --- 0.03623 0.03682 0.03834 0.03940 0.04056 Eigenvalues --- 0.04217 0.04271 0.04395 0.04568 0.05871 Eigenvalues --- 0.06157 0.06425 0.06541 0.07128 0.07742 Eigenvalues --- 0.08441 0.09519 0.09769 0.11022 0.12299 Eigenvalues --- 0.13267 0.13989 0.16457 0.17034 0.21964 Eigenvalues --- 0.28548 0.29590 0.31040 0.31804 0.32807 Eigenvalues --- 0.32934 0.33102 0.33135 0.34190 0.34852 Eigenvalues --- 0.34862 0.35523 0.37358 0.37918 0.38301 Eigenvalues --- 0.40544 0.46531 0.48598 0.50177 0.56502 Eigenvalues --- 0.72015 1.22794 1.24441 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D58 1 0.58118 0.55902 -0.14411 0.13697 -0.13113 D66 R7 D32 D5 D35 1 -0.12480 -0.11745 -0.11664 0.11450 0.10987 RFO step: Lambda0=6.184348247D-07 Lambda=-8.13675932D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199053 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 -0.00059 0.00000 -0.00161 -0.00162 2.63468 R2 2.63922 -0.00018 0.00000 0.00016 0.00016 2.63938 R3 2.07771 -0.00001 0.00000 0.00005 0.00005 2.07776 R4 4.10327 -0.00022 0.00000 -0.00158 -0.00158 4.10169 R5 2.81594 -0.00027 0.00000 -0.00077 -0.00077 2.81517 R6 2.08294 -0.00006 0.00000 0.00001 0.00001 2.08294 R7 2.63529 -0.00002 0.00000 -0.00028 -0.00028 2.63500 R8 2.07770 0.00000 0.00000 0.00003 0.00003 2.07773 R9 2.81418 0.00035 0.00000 0.00125 0.00125 2.81543 R10 4.09867 -0.00029 0.00000 0.00250 0.00251 4.10117 R11 2.08310 0.00002 0.00000 -0.00020 -0.00020 2.08290 R12 2.66624 -0.00054 0.00000 -0.00171 -0.00171 2.66452 R13 2.81223 -0.00006 0.00000 0.00002 0.00002 2.81225 R14 2.06459 -0.00001 0.00000 0.00009 0.00009 2.06468 R15 2.87740 -0.00044 0.00000 -0.00128 -0.00128 2.87612 R16 2.12824 -0.00002 0.00000 -0.00007 -0.00007 2.12817 R17 2.12401 0.00000 0.00000 0.00007 0.00007 2.12408 R18 2.81239 -0.00004 0.00000 -0.00009 -0.00009 2.81230 R19 2.06473 -0.00002 0.00000 -0.00005 -0.00005 2.06468 R20 2.12413 -0.00002 0.00000 0.00000 0.00000 2.12412 R21 2.12804 -0.00002 0.00000 0.00012 0.00012 2.12816 R22 2.66365 -0.00004 0.00000 0.00023 0.00023 2.66387 R23 2.30648 0.00000 0.00000 0.00001 0.00001 2.30648 R24 2.66365 0.00001 0.00000 0.00014 0.00014 2.66379 R25 2.30651 0.00001 0.00000 -0.00001 -0.00001 2.30650 A1 2.06160 0.00010 0.00000 0.00011 0.00011 2.06171 A2 2.10725 -0.00003 0.00000 0.00051 0.00051 2.10776 A3 2.10173 -0.00007 0.00000 -0.00063 -0.00063 2.10110 A4 1.61932 -0.00003 0.00000 -0.00117 -0.00117 1.61815 A5 2.08922 0.00013 0.00000 0.00004 0.00004 2.08925 A6 2.10317 -0.00010 0.00000 -0.00036 -0.00036 2.10280 A7 1.73956 0.00005 0.00000 0.00219 0.00218 1.74175 A8 1.70226 0.00003 0.00000 0.00011 0.00011 1.70237 A9 2.02229 -0.00005 0.00000 -0.00009 -0.00009 2.02220 A10 2.06108 -0.00008 0.00000 0.00044 0.00044 2.06152 A11 2.10134 0.00007 0.00000 -0.00008 -0.00008 2.10127 A12 2.10816 0.00001 0.00000 -0.00036 -0.00036 2.10780 A13 2.08926 -0.00015 0.00000 -0.00059 -0.00060 2.08866 A14 1.61911 -0.00003 0.00000 -0.00062 -0.00062 1.61849 A15 2.10285 0.00003 0.00000 0.00003 0.00003 2.10288 A16 1.74405 -0.00004 0.00000 -0.00203 -0.00203 1.74201 A17 2.02103 0.00013 0.00000 0.00132 0.00132 2.02235 A18 1.70201 0.00003 0.00000 0.00068 0.00068 1.70269 A19 1.87458 0.00004 0.00000 0.00030 0.00030 1.87488 A20 1.74006 -0.00006 0.00000 -0.00215 -0.00215 1.73791 A21 1.56345 0.00003 0.00000 0.00155 0.00155 1.56501 A22 1.86694 0.00006 0.00000 0.00039 0.00039 1.86734 A23 2.19919 -0.00005 0.00000 -0.00058 -0.00058 2.19861 A24 2.10129 -0.00002 0.00000 0.00019 0.00019 2.10148 A25 1.98061 -0.00001 0.00000 0.00072 0.00072 1.98134 A26 1.87226 0.00007 0.00000 0.00064 0.00064 1.87291 A27 1.92493 -0.00001 0.00000 -0.00083 -0.00083 1.92410 A28 1.90555 -0.00006 0.00000 -0.00049 -0.00049 1.90507 A29 1.92045 -0.00001 0.00000 -0.00006 -0.00006 1.92039 A30 1.85510 0.00002 0.00000 -0.00002 -0.00002 1.85508 A31 1.87535 0.00003 0.00000 0.00021 0.00021 1.87555 A32 1.73743 -0.00002 0.00000 0.00076 0.00076 1.73819 A33 1.56636 -0.00002 0.00000 -0.00215 -0.00215 1.56421 A34 1.86714 0.00003 0.00000 0.00007 0.00007 1.86721 A35 2.19817 -0.00002 0.00000 0.00053 0.00053 2.19869 A36 2.10135 0.00000 0.00000 0.00013 0.00013 2.10149 A37 1.98139 0.00000 0.00000 -0.00008 -0.00008 1.98130 A38 1.92370 0.00002 0.00000 0.00045 0.00045 1.92415 A39 1.87379 -0.00001 0.00000 -0.00069 -0.00069 1.87310 A40 1.92013 -0.00002 0.00000 0.00017 0.00017 1.92030 A41 1.90516 0.00001 0.00000 0.00009 0.00009 1.90525 A42 1.85471 0.00001 0.00000 0.00005 0.00005 1.85476 A43 1.90323 0.00006 0.00000 0.00012 0.00012 1.90335 A44 2.35354 -0.00002 0.00000 0.00001 0.00001 2.35355 A45 2.02642 -0.00004 0.00000 -0.00013 -0.00013 2.02629 A46 1.88392 -0.00019 0.00000 -0.00050 -0.00051 1.88341 A47 1.90342 0.00003 0.00000 -0.00011 -0.00011 1.90331 A48 2.35357 -0.00002 0.00000 -0.00006 -0.00006 2.35351 A49 2.02619 -0.00001 0.00000 0.00017 0.00017 2.02636 D1 1.19505 0.00000 0.00000 0.00156 0.00156 1.19661 D2 -0.59891 -0.00006 0.00000 -0.00029 -0.00029 -0.59920 D3 2.94778 0.00000 0.00000 0.00092 0.00092 2.94869 D4 -1.77738 -0.00001 0.00000 0.00169 0.00169 -1.77569 D5 2.71185 -0.00007 0.00000 -0.00016 -0.00016 2.71169 D6 -0.02465 0.00000 0.00000 0.00105 0.00105 -0.02360 D7 0.00065 -0.00004 0.00000 -0.00057 -0.00057 0.00007 D8 -2.97237 -0.00002 0.00000 -0.00056 -0.00056 -2.97293 D9 2.97363 -0.00003 0.00000 -0.00059 -0.00059 2.97304 D10 0.00061 -0.00002 0.00000 -0.00058 -0.00058 0.00004 D11 -1.03403 -0.00007 0.00000 -0.00303 -0.00303 -1.03706 D12 -2.97722 -0.00013 0.00000 -0.00269 -0.00269 -2.97991 D13 1.19759 -0.00011 0.00000 -0.00298 -0.00298 1.19462 D14 1.07372 0.00006 0.00000 -0.00292 -0.00292 1.07080 D15 -0.86948 0.00001 0.00000 -0.00257 -0.00257 -0.87205 D16 -2.97784 0.00002 0.00000 -0.00286 -0.00286 -2.98071 D17 3.13266 0.00003 0.00000 -0.00246 -0.00246 3.13019 D18 1.18946 -0.00003 0.00000 -0.00211 -0.00211 1.18735 D19 -0.91891 -0.00001 0.00000 -0.00241 -0.00241 -0.92131 D20 0.56984 0.00006 0.00000 0.00250 0.00250 0.57233 D21 2.73280 0.00005 0.00000 0.00301 0.00301 2.73580 D22 -1.53742 0.00005 0.00000 0.00292 0.00292 -1.53450 D23 -1.15542 0.00003 0.00000 0.00255 0.00255 -1.15287 D24 1.00754 0.00002 0.00000 0.00306 0.00306 1.01060 D25 3.02050 0.00003 0.00000 0.00297 0.00297 3.02347 D26 -2.95872 -0.00001 0.00000 0.00128 0.00128 -2.95744 D27 -0.79575 -0.00003 0.00000 0.00179 0.00179 -0.79397 D28 1.21721 -0.00002 0.00000 0.00170 0.00170 1.21891 D29 0.60153 -0.00004 0.00000 -0.00162 -0.00162 0.59992 D30 -1.19753 0.00004 0.00000 0.00123 0.00123 -1.19630 D31 -2.94979 0.00002 0.00000 0.00081 0.00081 -2.94897 D32 -2.70933 -0.00005 0.00000 -0.00160 -0.00160 -2.71092 D33 1.77480 0.00003 0.00000 0.00125 0.00125 1.77605 D34 0.02254 0.00001 0.00000 0.00083 0.00083 0.02337 D35 -0.57887 0.00005 0.00000 0.00376 0.00376 -0.57510 D36 1.52734 0.00002 0.00000 0.00404 0.00404 1.53138 D37 -2.74263 0.00007 0.00000 0.00395 0.00395 -2.73868 D38 1.14887 -0.00004 0.00000 0.00164 0.00164 1.15051 D39 -3.02811 -0.00007 0.00000 0.00192 0.00192 -3.02619 D40 -1.01490 -0.00002 0.00000 0.00183 0.00183 -1.01307 D41 2.95392 0.00001 0.00000 0.00171 0.00171 2.95563 D42 -1.22306 -0.00002 0.00000 0.00200 0.00200 -1.22107 D43 0.79015 0.00003 0.00000 0.00191 0.00191 0.79206 D44 1.03821 -0.00008 0.00000 -0.00305 -0.00304 1.03517 D45 2.98080 -0.00005 0.00000 -0.00260 -0.00260 2.97820 D46 -1.19364 -0.00006 0.00000 -0.00281 -0.00281 -1.19645 D47 -1.07024 0.00008 0.00000 -0.00196 -0.00196 -1.07221 D48 0.87234 0.00011 0.00000 -0.00152 -0.00152 0.87082 D49 2.98109 0.00011 0.00000 -0.00173 -0.00173 2.97936 D50 -3.12887 -0.00005 0.00000 -0.00304 -0.00304 -3.13191 D51 -1.18629 -0.00002 0.00000 -0.00259 -0.00259 -1.18888 D52 0.92247 -0.00003 0.00000 -0.00280 -0.00280 0.91966 D53 -0.00195 0.00003 0.00000 0.00301 0.00302 0.00107 D54 -1.85421 0.00003 0.00000 0.00205 0.00205 -1.85216 D55 1.79289 0.00002 0.00000 0.00058 0.00058 1.79347 D56 1.85288 0.00001 0.00000 0.00088 0.00088 1.85375 D57 0.00061 0.00001 0.00000 -0.00009 -0.00009 0.00052 D58 -2.63547 -0.00001 0.00000 -0.00155 -0.00155 -2.63703 D59 -1.79280 -0.00001 0.00000 0.00099 0.00099 -1.79181 D60 2.63812 -0.00001 0.00000 0.00002 0.00002 2.63814 D61 0.00204 -0.00002 0.00000 -0.00144 -0.00144 0.00060 D62 1.93984 0.00001 0.00000 -0.00150 -0.00150 1.93833 D63 -1.20424 0.00001 0.00000 -0.00158 -0.00158 -1.20583 D64 -0.00935 -0.00002 0.00000 -0.00110 -0.00110 -0.01044 D65 3.12976 -0.00003 0.00000 -0.00118 -0.00118 3.12858 D66 -2.68081 0.00000 0.00000 -0.00093 -0.00093 -2.68174 D67 0.45829 0.00000 0.00000 -0.00101 -0.00101 0.45728 D68 0.00546 0.00001 0.00000 -0.00365 -0.00365 0.00181 D69 -2.15944 0.00000 0.00000 -0.00431 -0.00431 -2.16375 D70 2.09496 0.00000 0.00000 -0.00452 -0.00452 2.09043 D71 -2.08186 -0.00004 0.00000 -0.00460 -0.00460 -2.08645 D72 2.03643 -0.00004 0.00000 -0.00526 -0.00526 2.03117 D73 0.00763 -0.00005 0.00000 -0.00547 -0.00547 0.00217 D74 2.17166 -0.00002 0.00000 -0.00426 -0.00426 2.16740 D75 0.00676 -0.00003 0.00000 -0.00492 -0.00492 0.00184 D76 -2.02203 -0.00003 0.00000 -0.00513 -0.00513 -2.02716 D77 -1.94073 -0.00002 0.00000 0.00070 0.00070 -1.94003 D78 1.20269 -0.00001 0.00000 0.00170 0.00170 1.20439 D79 0.00831 0.00001 0.00000 0.00125 0.00125 0.00956 D80 -3.13145 0.00002 0.00000 0.00224 0.00224 -3.12920 D81 2.67807 0.00002 0.00000 0.00275 0.00275 2.68082 D82 -0.46169 0.00003 0.00000 0.00375 0.00375 -0.45794 D83 -0.01416 -0.00002 0.00000 -0.00193 -0.00193 -0.01609 D84 3.12598 -0.00003 0.00000 -0.00272 -0.00272 3.12327 D85 0.01455 0.00003 0.00000 0.00187 0.00187 0.01642 D86 -3.12508 0.00003 0.00000 0.00194 0.00194 -3.12314 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.007650 0.001800 NO RMS Displacement 0.001991 0.001200 NO Predicted change in Energy=-3.759321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867521 0.705021 -0.624156 2 6 0 1.244878 0.851247 0.614696 3 6 0 1.060677 0.514673 -1.748232 4 6 0 -0.321499 0.481871 -1.567069 5 6 0 0.574656 -1.213084 0.637137 6 6 0 -0.949013 1.339429 -0.522794 7 6 0 -0.240866 -1.404536 -0.497052 8 6 0 -0.070183 1.545630 0.702587 9 6 0 -1.646823 -1.476144 -0.014439 10 8 0 -1.661360 -1.316090 1.386032 11 6 0 -0.328231 -1.167360 1.819244 12 8 0 -0.165740 -1.037340 3.021918 13 8 0 -2.732702 -1.638310 -0.547621 14 1 0 2.957649 0.580201 -0.694492 15 1 0 1.836002 0.821483 1.544553 16 1 0 1.508109 0.238240 -2.713772 17 1 0 -0.985082 0.156444 -2.384783 18 1 0 1.611013 -1.541730 0.745259 19 1 0 -1.164835 2.338755 -0.995075 20 1 0 -1.943347 0.914263 -0.216301 21 1 0 0.052879 -1.907904 -1.421213 22 1 0 -0.619292 1.222952 1.628771 23 1 0 0.138918 2.645236 0.826740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394210 0.000000 3 C 1.396702 2.393876 0.000000 4 C 2.393886 2.711103 1.394384 0.000000 5 C 2.634671 2.170522 2.985188 2.921385 0.000000 6 C 2.888877 2.519001 2.494149 1.489863 3.190976 7 C 2.985244 2.920955 2.634925 2.170246 1.410005 8 C 2.494307 1.489724 2.889331 2.519143 2.833832 9 C 4.180892 3.764904 3.781528 2.828598 2.329961 10 O 4.536381 3.706553 4.537047 3.707924 2.360343 11 C 3.781183 2.828495 4.181529 3.766580 1.488177 12 O 4.523696 3.369172 5.164027 4.836431 2.503248 13 O 5.163247 4.834256 4.523995 3.368730 3.538797 14 H 1.099502 2.172792 2.170982 3.394683 3.266155 15 H 2.172063 1.102247 3.396719 3.801624 2.560052 16 H 2.171072 3.394668 1.099489 2.172958 3.769120 17 H 3.396776 3.801625 2.172247 1.102226 3.666114 18 H 2.643669 2.424344 3.278592 3.629935 1.092582 19 H 3.464369 3.257416 2.974462 2.118115 4.278493 20 H 3.838339 3.295347 3.395681 2.154514 3.405041 21 H 3.279573 3.630249 2.644140 2.423315 2.234240 22 H 3.395317 2.154447 3.837722 3.294128 2.888446 23 H 2.976172 2.118137 3.466904 3.259211 3.887474 6 7 8 9 10 6 C 0.000000 7 C 2.833986 0.000000 8 C 1.521978 3.189317 0.000000 9 C 2.944965 1.488206 3.482964 0.000000 10 O 3.347064 2.360430 3.344904 1.409662 0.000000 11 C 3.486331 2.330045 2.945136 2.279566 1.409619 12 O 4.339070 3.538873 3.472774 3.406702 2.233988 13 O 3.471181 2.503289 4.334686 1.220539 2.233968 14 H 3.983455 3.769438 3.471548 5.088437 5.409228 15 H 3.506922 3.665609 2.206091 4.454169 4.101938 16 H 3.471376 3.266722 3.983940 4.492116 5.410163 17 H 2.206300 2.560087 3.506955 2.953266 4.104236 18 H 4.057434 2.234192 3.515684 3.345883 3.342144 19 H 1.126179 3.887669 2.170107 3.968301 4.390228 20 H 1.124013 2.890345 2.179845 2.417173 2.760700 21 H 3.515127 1.092584 4.056176 2.248203 3.342078 22 H 2.179797 3.400885 1.124038 3.322812 2.755279 23 H 2.170246 4.277536 1.126175 4.569708 4.387017 11 12 13 14 15 11 C 0.000000 12 O 1.220546 0.000000 13 O 3.406659 4.437574 0.000000 14 H 4.491085 5.117001 6.109293 0.000000 15 H 2.952094 3.105608 5.594715 2.515876 0.000000 16 H 5.088820 6.109583 5.118411 2.509102 4.310571 17 H 4.456204 5.597218 3.106523 4.310659 4.882671 18 H 2.248169 2.931626 4.533070 2.896361 2.504849 19 H 4.573088 5.341576 4.298310 4.491963 4.213888 20 H 3.329444 4.177882 2.692301 4.935588 4.170456 21 H 3.345775 4.532889 2.931776 3.893132 4.407363 22 H 2.415489 2.693600 4.170133 4.313373 2.489325 23 H 3.967264 4.298021 5.337025 3.811005 2.592571 16 17 18 19 20 16 H 0.000000 17 H 2.516132 0.000000 18 H 3.891501 4.406889 0.000000 19 H 3.809292 2.593469 5.078608 0.000000 20 H 4.313574 2.488952 4.426057 1.800485 0.000000 21 H 2.897298 2.503470 2.693597 4.438302 3.660787 22 H 4.934893 4.168916 3.660371 2.902965 2.291878 23 H 4.494834 4.215607 4.438963 2.261131 2.901729 21 22 23 21 H 0.000000 22 H 4.422270 0.000000 23 H 5.078560 1.800286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305490 -0.701359 -0.662546 2 6 0 1.368947 -1.356377 0.135991 3 6 0 2.307228 0.695341 -0.664464 4 6 0 1.372167 1.354722 0.132521 5 6 0 -0.292681 -0.705556 -1.099562 6 6 0 0.967400 0.762206 1.438193 7 6 0 -0.291398 0.704448 -1.100225 8 6 0 0.964283 -0.759769 1.439672 9 6 0 -1.423780 1.140580 -0.238682 10 8 0 -2.077128 0.001572 0.274097 11 6 0 -1.426239 -1.138985 -0.238251 12 8 0 -1.888114 -2.217458 0.098352 13 8 0 -1.883324 2.220114 0.097682 14 1 0 2.913116 -1.259239 -1.389502 15 1 0 1.208684 -2.442098 0.033659 16 1 0 2.916147 1.249859 -1.392889 17 1 0 1.214574 2.440566 0.027600 18 1 0 0.064876 -1.348021 -1.907724 19 1 0 1.695987 1.130943 2.213741 20 1 0 -0.042244 1.149565 1.744750 21 1 0 0.066825 1.345575 -1.909158 22 1 0 -0.047557 -1.142307 1.745132 23 1 0 1.689622 -1.130175 2.217458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200584 0.8809648 0.6754912 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 470.5683475224 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000394 -0.000074 0.000140 Ang= 0.05 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) = -0.504196351870E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 0.000147527 0.000004094 -0.000088113 2 6 -0.000040997 -0.000034991 0.000137434 3 6 -0.000049808 -0.000025776 -0.000084505 4 6 0.000021406 0.000067709 0.000070363 5 6 0.000057242 -0.000041922 0.000079640 6 6 -0.000041624 -0.000040482 -0.000103739 7 6 -0.000087239 -0.000042762 -0.000070011 8 6 0.000009732 0.000030632 0.000073754 9 6 -0.000043219 0.000002219 -0.000004798 10 8 0.000012939 -0.000016493 -0.000031874 11 6 0.000007904 0.000053756 0.000041273 12 8 -0.000007087 -0.000014159 -0.000016846 13 8 0.000006197 -0.000003836 0.000005845 14 1 0.000007649 0.000008443 0.000003115 15 1 -0.000000707 0.000017942 0.000010338 16 1 0.000000070 0.000001006 -0.000002612 17 1 -0.000012791 0.000007899 0.000006617 18 1 0.000012031 0.000035134 0.000004317 19 1 -0.000007368 -0.000008376 -0.000005831 20 1 0.000003522 -0.000007555 0.000005620 21 1 -0.000002087 0.000010865 -0.000012409 22 1 0.000000329 -0.000003026 0.000000976 23 1 0.000006380 -0.000000323 -0.000018555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147527 RMS 0.000043363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157419 RMS 0.000021185 Search for a saddle point. Step number 37 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 8 9 11 12 18 19 20 21 24 26 27 28 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08564 0.00035 0.00295 0.00808 0.00897 Eigenvalues --- 0.01040 0.01191 0.01518 0.01738 0.02250 Eigenvalues --- 0.02507 0.02653 0.03032 0.03439 0.03527 Eigenvalues --- 0.03622 0.03681 0.03835 0.03954 0.04056 Eigenvalues --- 0.04212 0.04271 0.04350 0.04567 0.05903 Eigenvalues --- 0.06169 0.06427 0.06560 0.07151 0.07729 Eigenvalues --- 0.08493 0.09522 0.09778 0.11078 0.12210 Eigenvalues --- 0.13287 0.13990 0.16469 0.17034 0.21938 Eigenvalues --- 0.28562 0.29605 0.31238 0.31802 0.32815 Eigenvalues --- 0.32934 0.33112 0.33147 0.34222 0.34854 Eigenvalues --- 0.34865 0.35528 0.37417 0.37956 0.38363 Eigenvalues --- 0.40559 0.46559 0.48867 0.50177 0.56587 Eigenvalues --- 0.72081 1.22795 1.24442 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D58 1 0.57937 0.55921 -0.14318 0.13653 -0.13346 D66 R7 D32 D5 D81 1 -0.12365 -0.11791 -0.11613 0.11435 0.11061 RFO step: Lambda0=5.133988790D-10 Lambda=-2.91098910D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00656033 RMS(Int)= 0.00003085 Iteration 2 RMS(Cart)= 0.00003580 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63468 0.00016 0.00000 0.00265 0.00265 2.63732 R2 2.63938 0.00008 0.00000 0.00021 0.00021 2.63960 R3 2.07776 0.00001 0.00000 -0.00018 -0.00018 2.07758 R4 4.10169 0.00000 0.00000 -0.00623 -0.00623 4.09547 R5 2.81517 0.00003 0.00000 0.00075 0.00075 2.81592 R6 2.08294 0.00001 0.00000 0.00008 0.00008 2.08302 R7 2.63500 0.00003 0.00000 0.00027 0.00027 2.63528 R8 2.07773 0.00000 0.00000 0.00003 0.00003 2.07777 R9 2.81543 -0.00005 0.00000 -0.00136 -0.00136 2.81407 R10 4.10117 0.00002 0.00000 0.00585 0.00585 4.10702 R11 2.08290 0.00000 0.00000 0.00021 0.00021 2.08312 R12 2.66452 0.00012 0.00000 0.00160 0.00160 2.66612 R13 2.81225 0.00001 0.00000 0.00051 0.00051 2.81275 R14 2.06468 0.00000 0.00000 0.00005 0.00005 2.06473 R15 2.87612 0.00008 0.00000 0.00133 0.00132 2.87744 R16 2.12817 0.00000 0.00000 -0.00014 -0.00014 2.12803 R17 2.12408 0.00000 0.00000 0.00007 0.00007 2.12415 R18 2.81230 0.00001 0.00000 -0.00043 -0.00043 2.81187 R19 2.06468 0.00000 0.00000 -0.00014 -0.00014 2.06455 R20 2.12412 0.00000 0.00000 -0.00029 -0.00029 2.12383 R21 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12814 R22 2.66387 -0.00001 0.00000 0.00002 0.00002 2.66390 R23 2.30648 -0.00001 0.00000 -0.00002 -0.00002 2.30646 R24 2.66379 0.00002 0.00000 -0.00031 -0.00031 2.66349 R25 2.30650 -0.00002 0.00000 -0.00006 -0.00006 2.30644 A1 2.06171 -0.00004 0.00000 -0.00155 -0.00156 2.06016 A2 2.10776 0.00001 0.00000 0.00027 0.00027 2.10804 A3 2.10110 0.00003 0.00000 0.00124 0.00124 2.10234 A4 1.61815 0.00001 0.00000 0.00165 0.00166 1.61981 A5 2.08925 -0.00001 0.00000 -0.00225 -0.00227 2.08699 A6 2.10280 0.00001 0.00000 0.00067 0.00067 2.10348 A7 1.74175 -0.00001 0.00000 0.00421 0.00421 1.74596 A8 1.70237 0.00001 0.00000 -0.00023 -0.00023 1.70214 A9 2.02220 0.00000 0.00000 -0.00062 -0.00062 2.02158 A10 2.06152 0.00001 0.00000 0.00035 0.00034 2.06186 A11 2.10127 0.00000 0.00000 -0.00002 -0.00002 2.10125 A12 2.10780 0.00000 0.00000 -0.00026 -0.00025 2.10755 A13 2.08866 0.00003 0.00000 0.00331 0.00330 2.09196 A14 1.61849 0.00002 0.00000 0.00069 0.00070 1.61919 A15 2.10288 -0.00001 0.00000 -0.00057 -0.00057 2.10230 A16 1.74201 -0.00001 0.00000 -0.00398 -0.00399 1.73802 A17 2.02235 -0.00002 0.00000 -0.00179 -0.00179 2.02056 A18 1.70269 -0.00001 0.00000 0.00091 0.00091 1.70360 A19 1.87488 0.00000 0.00000 0.00260 0.00260 1.87747 A20 1.73791 0.00000 0.00000 -0.00077 -0.00077 1.73714 A21 1.56501 -0.00002 0.00000 -0.00030 -0.00030 1.56471 A22 1.86734 -0.00002 0.00000 -0.00060 -0.00060 1.86673 A23 2.19861 0.00002 0.00000 -0.00005 -0.00005 2.19856 A24 2.10148 0.00001 0.00000 -0.00013 -0.00013 2.10135 A25 1.98134 0.00001 0.00000 -0.00069 -0.00074 1.98060 A26 1.87291 -0.00001 0.00000 0.00147 0.00149 1.87439 A27 1.92410 0.00000 0.00000 0.00011 0.00012 1.92422 A28 1.90507 0.00000 0.00000 0.00057 0.00058 1.90565 A29 1.92039 -0.00001 0.00000 -0.00030 -0.00028 1.92011 A30 1.85508 0.00000 0.00000 -0.00114 -0.00115 1.85393 A31 1.87555 -0.00001 0.00000 -0.00328 -0.00329 1.87227 A32 1.73819 0.00001 0.00000 0.00299 0.00299 1.74118 A33 1.56421 0.00000 0.00000 -0.00153 -0.00152 1.56268 A34 1.86721 0.00000 0.00000 0.00019 0.00019 1.86740 A35 2.19869 0.00001 0.00000 0.00093 0.00093 2.19963 A36 2.10149 0.00000 0.00000 -0.00003 -0.00003 2.10145 A37 1.98130 0.00000 0.00000 -0.00017 -0.00022 1.98108 A38 1.92415 0.00000 0.00000 0.00026 0.00028 1.92442 A39 1.87310 0.00000 0.00000 -0.00133 -0.00132 1.87178 A40 1.92030 0.00000 0.00000 0.00029 0.00030 1.92060 A41 1.90525 -0.00001 0.00000 -0.00086 -0.00085 1.90441 A42 1.85476 0.00001 0.00000 0.00191 0.00190 1.85667 A43 1.90335 -0.00001 0.00000 -0.00013 -0.00013 1.90322 A44 2.35355 0.00001 0.00000 0.00023 0.00023 2.35377 A45 2.02629 0.00000 0.00000 -0.00010 -0.00010 2.02619 A46 1.88341 0.00004 0.00000 0.00048 0.00048 1.88389 A47 1.90331 -0.00001 0.00000 0.00006 0.00006 1.90337 A48 2.35351 0.00001 0.00000 -0.00004 -0.00004 2.35347 A49 2.02636 0.00000 0.00000 -0.00002 -0.00002 2.02634 D1 1.19661 -0.00001 0.00000 0.00110 0.00110 1.19770 D2 -0.59920 0.00000 0.00000 -0.00439 -0.00438 -0.60358 D3 2.94869 0.00001 0.00000 0.00193 0.00194 2.95063 D4 -1.77569 -0.00001 0.00000 0.00125 0.00125 -1.77444 D5 2.71169 0.00000 0.00000 -0.00423 -0.00423 2.70747 D6 -0.02360 0.00001 0.00000 0.00209 0.00209 -0.02151 D7 0.00007 0.00001 0.00000 -0.00129 -0.00129 -0.00121 D8 -2.97293 0.00000 0.00000 -0.00178 -0.00179 -2.97472 D9 2.97304 0.00001 0.00000 -0.00154 -0.00153 2.97150 D10 0.00004 0.00000 0.00000 -0.00204 -0.00204 -0.00200 D11 -1.03706 0.00000 0.00000 0.00099 0.00098 -1.03608 D12 -2.97991 0.00001 0.00000 0.00116 0.00117 -2.97874 D13 1.19462 0.00001 0.00000 0.00143 0.00143 1.19605 D14 1.07080 -0.00001 0.00000 -0.00028 -0.00029 1.07051 D15 -0.87205 0.00000 0.00000 -0.00010 -0.00011 -0.87215 D16 -2.98071 0.00000 0.00000 0.00016 0.00016 -2.98055 D17 3.13019 -0.00001 0.00000 0.00003 0.00003 3.13022 D18 1.18735 0.00000 0.00000 0.00021 0.00021 1.18756 D19 -0.92131 0.00000 0.00000 0.00047 0.00047 -0.92084 D20 0.57233 0.00000 0.00000 0.01515 0.01515 0.58748 D21 2.73580 0.00000 0.00000 0.01560 0.01559 2.75140 D22 -1.53450 0.00001 0.00000 0.01726 0.01726 -1.51725 D23 -1.15287 0.00000 0.00000 0.01125 0.01126 -1.14162 D24 1.01060 0.00000 0.00000 0.01170 0.01170 1.02230 D25 3.02347 0.00001 0.00000 0.01336 0.01337 3.03684 D26 -2.95744 0.00000 0.00000 0.00943 0.00943 -2.94800 D27 -0.79397 0.00000 0.00000 0.00988 0.00988 -0.78409 D28 1.21891 0.00000 0.00000 0.01154 0.01155 1.23045 D29 0.59992 0.00000 0.00000 -0.00226 -0.00227 0.59765 D30 -1.19630 -0.00001 0.00000 0.00137 0.00137 -1.19492 D31 -2.94897 -0.00001 0.00000 -0.00002 -0.00002 -2.94900 D32 -2.71092 0.00001 0.00000 -0.00174 -0.00174 -2.71267 D33 1.77605 0.00000 0.00000 0.00190 0.00190 1.77795 D34 0.02337 0.00000 0.00000 0.00050 0.00050 0.02387 D35 -0.57510 -0.00001 0.00000 0.01297 0.01297 -0.56213 D36 1.53138 0.00000 0.00000 0.01427 0.01427 1.54566 D37 -2.73868 -0.00001 0.00000 0.01379 0.01380 -2.72488 D38 1.15051 0.00002 0.00000 0.01226 0.01225 1.16276 D39 -3.02619 0.00002 0.00000 0.01356 0.01355 -3.01264 D40 -1.01307 0.00002 0.00000 0.01308 0.01308 -0.99999 D41 2.95563 0.00000 0.00000 0.01063 0.01062 2.96625 D42 -1.22107 0.00000 0.00000 0.01192 0.01192 -1.20915 D43 0.79206 0.00000 0.00000 0.01144 0.01145 0.80351 D44 1.03517 0.00002 0.00000 0.00152 0.00152 1.03669 D45 2.97820 0.00002 0.00000 0.00194 0.00194 2.98013 D46 -1.19645 0.00001 0.00000 0.00189 0.00189 -1.19456 D47 -1.07221 -0.00001 0.00000 -0.00141 -0.00139 -1.07360 D48 0.87082 -0.00001 0.00000 -0.00099 -0.00098 0.86984 D49 2.97936 -0.00002 0.00000 -0.00104 -0.00103 2.97833 D50 -3.13191 0.00001 0.00000 0.00119 0.00119 -3.13071 D51 -1.18888 0.00001 0.00000 0.00161 0.00161 -1.18727 D52 0.91966 0.00001 0.00000 0.00156 0.00156 0.92122 D53 0.00107 0.00000 0.00000 -0.00166 -0.00166 -0.00059 D54 -1.85216 0.00000 0.00000 -0.00376 -0.00376 -1.85592 D55 1.79347 -0.00001 0.00000 -0.00590 -0.00590 1.78757 D56 1.85375 0.00000 0.00000 -0.00171 -0.00171 1.85204 D57 0.00052 0.00000 0.00000 -0.00381 -0.00381 -0.00329 D58 -2.63703 -0.00001 0.00000 -0.00596 -0.00596 -2.64298 D59 -1.79181 0.00001 0.00000 -0.00335 -0.00335 -1.79516 D60 2.63814 0.00001 0.00000 -0.00546 -0.00546 2.63269 D61 0.00060 0.00000 0.00000 -0.00760 -0.00760 -0.00701 D62 1.93833 0.00001 0.00000 0.00559 0.00559 1.94392 D63 -1.20583 0.00000 0.00000 0.00507 0.00507 -1.20076 D64 -0.01044 0.00001 0.00000 0.00325 0.00325 -0.00719 D65 3.12858 0.00000 0.00000 0.00273 0.00273 3.13131 D66 -2.68174 -0.00001 0.00000 0.00475 0.00474 -2.67700 D67 0.45728 -0.00002 0.00000 0.00422 0.00422 0.46150 D68 0.00181 -0.00001 0.00000 -0.01841 -0.01841 -0.01659 D69 -2.16375 0.00000 0.00000 -0.01885 -0.01884 -2.18259 D70 2.09043 -0.00001 0.00000 -0.02081 -0.02082 2.06962 D71 -2.08645 0.00000 0.00000 -0.02022 -0.02022 -2.10667 D72 2.03117 0.00000 0.00000 -0.02066 -0.02065 2.01052 D73 0.00217 0.00000 0.00000 -0.02263 -0.02263 -0.02046 D74 2.16740 0.00000 0.00000 -0.01901 -0.01901 2.14839 D75 0.00184 0.00000 0.00000 -0.01944 -0.01944 -0.01760 D76 -2.02716 -0.00001 0.00000 -0.02141 -0.02142 -2.04858 D77 -1.94003 0.00001 0.00000 0.00553 0.00553 -1.93450 D78 1.20439 0.00001 0.00000 0.00707 0.00707 1.21146 D79 0.00956 0.00000 0.00000 0.00320 0.00320 0.01275 D80 -3.12920 0.00000 0.00000 0.00474 0.00474 -3.12447 D81 2.68082 0.00001 0.00000 0.00553 0.00553 2.68635 D82 -0.45794 0.00001 0.00000 0.00707 0.00707 -0.45088 D83 -0.01609 0.00001 0.00000 -0.00116 -0.00115 -0.01725 D84 3.12327 0.00001 0.00000 -0.00237 -0.00237 3.12090 D85 0.01642 -0.00001 0.00000 -0.00123 -0.00123 0.01519 D86 -3.12314 0.00000 0.00000 -0.00082 -0.00082 -3.12397 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.031823 0.001800 NO RMS Displacement 0.006561 0.001200 NO Predicted change in Energy=-1.464555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869968 0.703280 -0.623524 2 6 0 1.245550 0.847567 0.616240 3 6 0 1.062221 0.517584 -1.747868 4 6 0 -0.320094 0.485661 -1.566495 5 6 0 0.572762 -1.212486 0.636664 6 6 0 -0.950275 1.336061 -0.519006 7 6 0 -0.242368 -1.405612 -0.498575 8 6 0 -0.065877 1.549900 0.701921 9 6 0 -1.648159 -1.481285 -0.016798 10 8 0 -1.664056 -1.317840 1.383279 11 6 0 -0.331975 -1.164573 1.817605 12 8 0 -0.171314 -1.030339 3.020030 13 8 0 -2.733053 -1.650114 -0.549891 14 1 0 2.959801 0.576375 -0.693220 15 1 0 1.835183 0.816096 1.547036 16 1 0 1.508871 0.244335 -2.714695 17 1 0 -0.983769 0.163592 -2.385613 18 1 0 1.608462 -1.542646 0.746698 19 1 0 -1.180379 2.333411 -0.988538 20 1 0 -1.938356 0.900522 -0.206776 21 1 0 0.052669 -1.905822 -1.423951 22 1 0 -0.613348 1.239792 1.633170 23 1 0 0.150865 2.649490 0.812247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395612 0.000000 3 C 1.396814 2.394056 0.000000 4 C 2.394352 2.710452 1.394528 0.000000 5 C 2.634573 2.167228 2.986420 2.921438 0.000000 6 C 2.892249 2.519733 2.496025 1.489141 3.185954 7 C 2.987474 2.921220 2.638441 2.173340 1.410851 8 C 2.494207 1.490119 2.887862 2.518520 2.835999 9 C 4.185410 3.768002 3.786587 2.834465 2.330612 10 O 4.538889 3.707174 4.539322 3.709449 2.360484 11 C 3.781078 2.824991 4.181631 3.765043 1.488445 12 O 4.521920 3.363368 5.162415 4.832867 2.503450 13 O 5.170270 4.840202 4.531905 3.378963 3.539469 14 H 1.099408 2.174141 2.171762 3.395371 3.265972 15 H 2.173769 1.102288 3.397495 3.801116 2.556879 16 H 2.171179 3.395343 1.099507 2.172951 3.772298 17 H 3.397063 3.801159 2.172119 1.102337 3.667497 18 H 2.643876 2.421124 3.281126 3.631008 1.092607 19 H 3.477812 3.266217 2.983800 2.118562 4.276466 20 H 3.836133 3.288985 3.394859 2.154000 3.388496 21 H 3.278822 3.628567 2.645187 2.424553 2.235475 22 H 3.398143 2.154876 3.841944 3.300389 2.900611 23 H 2.967236 2.117470 3.453951 3.249980 3.888917 6 7 8 9 10 6 C 0.000000 7 C 2.831664 0.000000 8 C 1.522678 3.194900 0.000000 9 C 2.945623 1.487980 3.494031 0.000000 10 O 3.342359 2.360142 3.352962 1.409674 0.000000 11 C 3.477818 2.330412 2.946850 2.279842 1.409457 12 O 4.327980 3.539274 3.470213 3.406868 2.233806 13 O 3.478001 2.503184 4.349821 1.220527 2.233900 14 H 3.986999 3.770947 3.471152 5.091641 5.411095 15 H 3.506803 3.665614 2.206064 4.456143 4.101850 16 H 3.472796 3.271139 3.982160 4.497027 5.413062 17 H 2.204547 2.563785 3.506742 2.959446 4.106334 18 H 4.054145 2.234962 3.516995 3.345485 3.341429 19 H 1.126106 3.885900 2.171095 3.964215 4.380764 20 H 1.124049 2.877460 2.180275 2.406930 2.743109 21 H 3.512068 1.092510 4.058990 2.247916 3.342664 22 H 2.180516 3.417620 1.123885 3.346265 2.776313 23 H 2.170216 4.279805 1.126165 4.581168 4.399968 11 12 13 14 15 11 C 0.000000 12 O 1.220515 0.000000 13 O 3.406753 4.437451 0.000000 14 H 4.491207 5.116018 6.114440 0.000000 15 H 2.948361 3.099204 5.598935 2.518131 0.000000 16 H 5.090726 6.110228 5.125352 2.510340 4.312278 17 H 4.455997 5.595225 3.117595 4.311186 4.882416 18 H 2.248351 2.932252 4.532268 2.896503 2.501121 19 H 4.564003 5.329319 4.297868 4.507269 4.221965 20 H 3.308051 4.154870 2.693513 4.932914 4.162041 21 H 3.347401 4.534932 2.930804 3.891874 4.406014 22 H 2.427789 2.696715 4.196482 4.315045 2.486412 23 H 3.973784 4.303400 5.353409 3.801889 2.595799 16 17 18 19 20 16 H 0.000000 17 H 2.515566 0.000000 18 H 3.896724 4.409341 0.000000 19 H 3.817843 2.588163 5.080600 0.000000 20 H 4.313191 2.490308 4.411134 1.799681 0.000000 21 H 2.899951 2.506286 2.695201 4.436336 3.649830 22 H 4.939502 4.176845 3.669365 2.896701 2.292630 23 H 4.479763 4.206351 4.438794 2.261624 2.908976 21 22 23 21 H 0.000000 22 H 4.436717 0.000000 23 H 5.075538 1.801439 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310234 -0.686612 -0.668111 2 6 0 1.375183 -1.350321 0.127440 3 6 0 2.305673 0.710171 -0.660002 4 6 0 1.366947 1.360086 0.140693 5 6 0 -0.288499 -0.702120 -1.100922 6 6 0 0.958422 0.759398 1.440624 7 6 0 -0.296260 0.708705 -1.097391 8 6 0 0.975113 -0.763185 1.437276 9 6 0 -1.433174 1.135211 -0.237389 10 8 0 -2.077874 -0.009394 0.273906 11 6 0 -1.418386 -1.144583 -0.238919 12 8 0 -1.871871 -2.226666 0.097390 13 8 0 -1.902923 2.210676 0.097869 14 1 0 2.919469 -1.237648 -1.398789 15 1 0 1.219276 -2.436251 0.020253 16 1 0 2.913172 1.272638 -1.383530 17 1 0 1.205282 2.446093 0.042717 18 1 0 0.070654 -1.339853 -1.912152 19 1 0 1.673625 1.135605 2.224886 20 1 0 -0.059171 1.132316 1.738824 21 1 0 0.061179 1.355313 -1.902199 22 1 0 -0.028322 -1.160072 1.751469 23 1 0 1.714646 -1.125563 2.205403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201453 0.8800957 0.6749359 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 470.4981469405 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001601 -0.000035 -0.002938 Ang= -0.38 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) = -0.504087357186E-01 A.U. after 13 cycles NFock= 12 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 -0.000782825 -0.000062972 0.000607919 2 6 0.000201118 -0.000040879 -0.000777812 3 6 0.000044344 0.000076007 0.000353109 4 6 0.000000906 -0.000526614 -0.000212322 5 6 -0.000413051 0.000236510 -0.000339357 6 6 0.000250448 0.000274942 0.000590274 7 6 0.000460656 0.000399126 0.000200571 8 6 -0.000008559 -0.000174157 -0.000387577 9 6 0.000179511 -0.000024096 0.000001691 10 8 -0.000096453 0.000032600 0.000067477 11 6 0.000036206 -0.000092741 -0.000152746 12 8 0.000024287 0.000026166 0.000049382 13 8 -0.000019309 0.000058313 -0.000018620 14 1 -0.000035280 0.000020629 -0.000008983 15 1 0.000044019 -0.000014949 -0.000098531 16 1 -0.000021625 0.000005975 0.000012759 17 1 0.000083288 -0.000091690 -0.000022927 18 1 -0.000010025 -0.000052875 -0.000027085 19 1 0.000114277 0.000038569 0.000011192 20 1 -0.000037264 0.000060026 -0.000002135 21 1 0.000047992 -0.000055757 0.000077088 22 1 0.000001901 -0.000085208 -0.000041702 23 1 -0.000064563 -0.000006925 0.000118337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782825 RMS 0.000231251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931810 RMS 0.000120284 Search for a saddle point. Step number 38 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 11 12 17 18 19 20 21 24 26 27 28 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08470 -0.00115 0.00346 0.00695 0.00814 Eigenvalues --- 0.01036 0.01144 0.01511 0.01749 0.02239 Eigenvalues --- 0.02498 0.02646 0.03026 0.03498 0.03522 Eigenvalues --- 0.03624 0.03680 0.03839 0.03952 0.04037 Eigenvalues --- 0.04154 0.04247 0.04325 0.04567 0.06023 Eigenvalues --- 0.06183 0.06433 0.06606 0.07142 0.07753 Eigenvalues --- 0.08444 0.09518 0.09790 0.11064 0.12252 Eigenvalues --- 0.13327 0.13994 0.16478 0.17037 0.21972 Eigenvalues --- 0.28587 0.29609 0.31688 0.31814 0.32839 Eigenvalues --- 0.32936 0.33114 0.33219 0.34339 0.34857 Eigenvalues --- 0.34883 0.35535 0.37469 0.37997 0.38536 Eigenvalues --- 0.40564 0.46806 0.49054 0.50218 0.56901 Eigenvalues --- 0.72164 1.22795 1.24443 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D58 1 0.58094 0.55496 -0.14773 0.13648 -0.13046 D66 R7 D5 D32 D2 1 -0.12096 -0.11991 0.11711 -0.11510 0.11009 RFO step: Lambda0=2.995873829D-07 Lambda=-1.15739487D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10108504 RMS(Int)= 0.00343685 Iteration 2 RMS(Cart)= 0.00446191 RMS(Int)= 0.00122103 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00122102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63732 -0.00093 0.00000 -0.03089 -0.03072 2.60660 R2 2.63960 -0.00034 0.00000 0.00179 0.00202 2.64161 R3 2.07758 -0.00004 0.00000 0.00046 0.00046 2.07804 R4 4.09547 -0.00022 0.00000 0.07184 0.07150 4.16696 R5 2.81592 -0.00023 0.00000 -0.00343 -0.00306 2.81286 R6 2.08302 -0.00006 0.00000 -0.00238 -0.00238 2.08065 R7 2.63528 -0.00031 0.00000 -0.00962 -0.00956 2.62571 R8 2.07777 -0.00002 0.00000 -0.00029 -0.00029 2.07748 R9 2.81407 0.00027 0.00000 0.01297 0.01312 2.82719 R10 4.10702 -0.00035 0.00000 -0.08068 -0.08086 4.02615 R11 2.08312 -0.00001 0.00000 0.00050 0.00050 2.08362 R12 2.66612 -0.00060 0.00000 -0.01450 -0.01540 2.65072 R13 2.81275 -0.00006 0.00000 -0.00494 -0.00492 2.80783 R14 2.06473 0.00000 0.00000 -0.00031 -0.00031 2.06442 R15 2.87744 -0.00047 0.00000 -0.01880 -0.01817 2.85928 R16 2.12803 0.00001 0.00000 -0.00066 -0.00066 2.12737 R17 2.12415 0.00001 0.00000 0.00145 0.00145 2.12560 R18 2.81187 -0.00007 0.00000 0.00192 0.00188 2.81375 R19 2.06455 -0.00003 0.00000 0.00099 0.00099 2.06554 R20 2.12383 -0.00001 0.00000 0.00055 0.00055 2.12439 R21 2.12814 -0.00001 0.00000 0.00108 0.00108 2.12922 R22 2.66390 0.00000 0.00000 -0.00211 -0.00209 2.66181 R23 2.30646 0.00002 0.00000 -0.00040 -0.00040 2.30606 R24 2.66349 -0.00002 0.00000 0.00686 0.00691 2.67039 R25 2.30644 0.00005 0.00000 -0.00033 -0.00033 2.30611 A1 2.06016 0.00019 0.00000 0.00831 0.00797 2.06812 A2 2.10804 -0.00008 0.00000 0.00274 0.00273 2.11077 A3 2.10234 -0.00011 0.00000 -0.00662 -0.00679 2.09555 A4 1.61981 -0.00003 0.00000 0.01550 0.01412 1.63393 A5 2.08699 0.00005 0.00000 -0.00734 -0.00707 2.07992 A6 2.10348 -0.00004 0.00000 0.00769 0.00741 2.11089 A7 1.74596 0.00002 0.00000 -0.04199 -0.04344 1.70251 A8 1.70214 0.00000 0.00000 -0.00694 -0.00487 1.69727 A9 2.02158 -0.00001 0.00000 0.01254 0.01222 2.03380 A10 2.06186 -0.00004 0.00000 0.00212 0.00170 2.06357 A11 2.10125 0.00003 0.00000 -0.00193 -0.00189 2.09936 A12 2.10755 0.00000 0.00000 -0.00095 -0.00072 2.10683 A13 2.09196 -0.00015 0.00000 -0.00620 -0.00600 2.08596 A14 1.61919 -0.00006 0.00000 -0.01949 -0.01999 1.59921 A15 2.10230 0.00003 0.00000 -0.00452 -0.00467 2.09763 A16 1.73802 0.00002 0.00000 0.02800 0.02607 1.76409 A17 2.02056 0.00013 0.00000 0.00969 0.00983 2.03040 A18 1.70360 0.00001 0.00000 -0.00565 -0.00398 1.69962 A19 1.87747 0.00000 0.00000 0.00356 -0.00239 1.87508 A20 1.73714 -0.00004 0.00000 0.05328 0.05543 1.79257 A21 1.56471 0.00004 0.00000 -0.07762 -0.07533 1.48938 A22 1.86673 0.00009 0.00000 0.00203 0.00222 1.86895 A23 2.19856 -0.00009 0.00000 0.00439 0.00371 2.20227 A24 2.10135 -0.00001 0.00000 0.01006 0.01031 2.11166 A25 1.98060 -0.00008 0.00000 0.00546 0.00457 1.98516 A26 1.87439 0.00006 0.00000 -0.00291 -0.00273 1.87166 A27 1.92422 0.00001 0.00000 -0.00301 -0.00265 1.92157 A28 1.90565 -0.00002 0.00000 0.00500 0.00600 1.91164 A29 1.92011 0.00002 0.00000 -0.00576 -0.00620 1.91391 A30 1.85393 0.00000 0.00000 0.00118 0.00105 1.85498 A31 1.87227 0.00004 0.00000 0.00256 -0.00336 1.86891 A32 1.74118 -0.00009 0.00000 -0.07306 -0.07048 1.67070 A33 1.56268 0.00004 0.00000 0.05122 0.05361 1.61630 A34 1.86740 0.00004 0.00000 0.00380 0.00353 1.87093 A35 2.19963 -0.00006 0.00000 -0.01151 -0.01136 2.18827 A36 2.10145 0.00002 0.00000 0.01282 0.01332 2.11477 A37 1.98108 0.00003 0.00000 0.00254 0.00160 1.98268 A38 1.92442 0.00000 0.00000 -0.00401 -0.00372 1.92070 A39 1.87178 -0.00001 0.00000 -0.00344 -0.00313 1.86864 A40 1.92060 -0.00002 0.00000 0.00231 0.00199 1.92259 A41 1.90441 0.00001 0.00000 -0.00010 0.00080 1.90521 A42 1.85667 -0.00001 0.00000 0.00261 0.00245 1.85912 A43 1.90322 0.00004 0.00000 -0.00320 -0.00364 1.89957 A44 2.35377 -0.00003 0.00000 -0.00126 -0.00105 2.35273 A45 2.02619 -0.00002 0.00000 0.00446 0.00469 2.03088 A46 1.88389 -0.00018 0.00000 -0.00214 -0.00243 1.88146 A47 1.90337 0.00001 0.00000 -0.00128 -0.00168 1.90170 A48 2.35347 -0.00003 0.00000 0.00340 0.00341 2.35688 A49 2.02634 0.00001 0.00000 -0.00219 -0.00211 2.02423 D1 1.19770 -0.00001 0.00000 -0.03376 -0.03637 1.16134 D2 -0.60358 -0.00002 0.00000 0.00727 0.00703 -0.59655 D3 2.95063 -0.00004 0.00000 -0.03124 -0.03216 2.91847 D4 -1.77444 -0.00001 0.00000 -0.06255 -0.06423 -1.83867 D5 2.70747 -0.00002 0.00000 -0.02153 -0.02083 2.68663 D6 -0.02151 -0.00004 0.00000 -0.06003 -0.06002 -0.08153 D7 -0.00121 -0.00003 0.00000 -0.02573 -0.02556 -0.02677 D8 -2.97472 -0.00001 0.00000 -0.02058 -0.01957 -2.99429 D9 2.97150 -0.00003 0.00000 0.00390 0.00300 2.97450 D10 -0.00200 0.00000 0.00000 0.00906 0.00899 0.00699 D11 -1.03608 0.00005 0.00000 0.15526 0.15459 -0.88149 D12 -2.97874 -0.00003 0.00000 0.13037 0.12969 -2.84905 D13 1.19605 -0.00003 0.00000 0.13006 0.13076 1.32681 D14 1.07051 0.00010 0.00000 0.14455 0.14359 1.21410 D15 -0.87215 0.00002 0.00000 0.11965 0.11869 -0.75347 D16 -2.98055 0.00002 0.00000 0.11935 0.11976 -2.86079 D17 3.13022 0.00009 0.00000 0.14553 0.14511 -3.00785 D18 1.18756 0.00001 0.00000 0.12063 0.12022 1.30777 D19 -0.92084 0.00002 0.00000 0.12033 0.12129 -0.79956 D20 0.58748 -0.00003 0.00000 0.03921 0.03939 0.62687 D21 2.75140 -0.00004 0.00000 0.04103 0.04031 2.79171 D22 -1.51725 -0.00005 0.00000 0.04013 0.03956 -1.47769 D23 -1.14162 -0.00001 0.00000 0.04820 0.05032 -1.09130 D24 1.02230 -0.00002 0.00000 0.05002 0.05124 1.07354 D25 3.03684 -0.00003 0.00000 0.04912 0.05049 3.08733 D26 -2.94800 -0.00002 0.00000 0.07513 0.07603 -2.87197 D27 -0.78409 -0.00003 0.00000 0.07696 0.07695 -0.70714 D28 1.23045 -0.00004 0.00000 0.07605 0.07620 1.30665 D29 0.59765 -0.00001 0.00000 -0.00624 -0.00610 0.59155 D30 -1.19492 0.00002 0.00000 -0.02612 -0.02352 -1.21844 D31 -2.94900 0.00004 0.00000 -0.00695 -0.00621 -2.95521 D32 -2.71267 -0.00003 0.00000 -0.01151 -0.01223 -2.72489 D33 1.77795 0.00000 0.00000 -0.03139 -0.02965 1.74830 D34 0.02387 0.00002 0.00000 -0.01223 -0.01234 0.01153 D35 -0.56213 0.00003 0.00000 0.05312 0.05270 -0.50943 D36 1.54566 -0.00001 0.00000 0.06079 0.06120 1.60686 D37 -2.72488 0.00004 0.00000 0.05900 0.05955 -2.66533 D38 1.16276 -0.00007 0.00000 0.04547 0.04319 1.20595 D39 -3.01264 -0.00010 0.00000 0.05314 0.05169 -2.96095 D40 -0.99999 -0.00006 0.00000 0.05135 0.05004 -0.94995 D41 2.96625 -0.00001 0.00000 0.05678 0.05589 3.02215 D42 -1.20915 -0.00004 0.00000 0.06445 0.06439 -1.14475 D43 0.80351 0.00000 0.00000 0.06266 0.06274 0.86625 D44 1.03669 -0.00008 0.00000 0.14359 0.14345 1.18014 D45 2.98013 -0.00006 0.00000 0.11922 0.11947 3.09961 D46 -1.19456 -0.00004 0.00000 0.13549 0.13477 -1.05979 D47 -1.07360 0.00008 0.00000 0.14994 0.15033 -0.92327 D48 0.86984 0.00010 0.00000 0.12557 0.12635 0.99619 D49 2.97833 0.00012 0.00000 0.14184 0.14165 3.11998 D50 -3.13071 -0.00006 0.00000 0.13459 0.13469 -2.99603 D51 -1.18727 -0.00004 0.00000 0.11022 0.11071 -1.07656 D52 0.92122 -0.00002 0.00000 0.12649 0.12601 1.04723 D53 -0.00059 -0.00004 0.00000 -0.17212 -0.17172 -0.17231 D54 -1.85592 0.00003 0.00000 -0.09260 -0.09296 -1.94888 D55 1.78757 0.00002 0.00000 -0.10763 -0.10888 1.67869 D56 1.85204 -0.00005 0.00000 -0.10983 -0.10909 1.74295 D57 -0.00329 0.00002 0.00000 -0.03030 -0.03032 -0.03361 D58 -2.64298 0.00001 0.00000 -0.04533 -0.04625 -2.68923 D59 -1.79516 -0.00005 0.00000 -0.07402 -0.07233 -1.86750 D60 2.63269 0.00002 0.00000 0.00550 0.00643 2.63912 D61 -0.00701 0.00001 0.00000 -0.00953 -0.00949 -0.01650 D62 1.94392 -0.00002 0.00000 0.02892 0.02500 1.96892 D63 -1.20076 0.00001 0.00000 -0.00055 -0.00383 -1.20459 D64 -0.00719 -0.00003 0.00000 0.00336 0.00403 -0.00316 D65 3.13131 0.00000 0.00000 -0.02611 -0.02479 3.10652 D66 -2.67700 0.00000 0.00000 -0.02826 -0.02829 -2.70529 D67 0.46150 0.00003 0.00000 -0.05773 -0.05711 0.40439 D68 -0.01659 0.00006 0.00000 -0.06272 -0.06277 -0.07937 D69 -2.18259 0.00005 0.00000 -0.06111 -0.06059 -2.24317 D70 2.06962 0.00007 0.00000 -0.06551 -0.06515 2.00446 D71 -2.10667 0.00004 0.00000 -0.06607 -0.06652 -2.17319 D72 2.01052 0.00004 0.00000 -0.06446 -0.06433 1.94619 D73 -0.02046 0.00005 0.00000 -0.06886 -0.06890 -0.08936 D74 2.14839 0.00004 0.00000 -0.06711 -0.06770 2.08069 D75 -0.01760 0.00003 0.00000 -0.06550 -0.06552 -0.08312 D76 -2.04858 0.00005 0.00000 -0.06990 -0.07008 -2.11866 D77 -1.93450 -0.00003 0.00000 0.07291 0.07673 -1.85777 D78 1.21146 -0.00004 0.00000 0.07307 0.07622 1.28768 D79 0.01275 0.00000 0.00000 0.04788 0.04722 0.05997 D80 -3.12447 -0.00002 0.00000 0.04804 0.04671 -3.07776 D81 2.68635 -0.00002 0.00000 0.05369 0.05397 2.74031 D82 -0.45088 -0.00004 0.00000 0.05385 0.05346 -0.39741 D83 -0.01725 -0.00001 0.00000 -0.04562 -0.04434 -0.06158 D84 3.12090 0.00000 0.00000 -0.04575 -0.04395 3.07695 D85 0.01519 0.00003 0.00000 0.02669 0.02561 0.04079 D86 -3.12397 0.00000 0.00000 0.04995 0.04825 -3.07571 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.437066 0.001800 NO RMS Displacement 0.101256 0.001200 NO Predicted change in Energy=-3.771180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866384 0.697188 -0.666462 2 6 0 1.319861 0.867699 0.588469 3 6 0 1.003410 0.503824 -1.749032 4 6 0 -0.363032 0.460753 -1.500837 5 6 0 0.530062 -1.189168 0.676898 6 6 0 -0.941461 1.308061 -0.411910 7 6 0 -0.185126 -1.416048 -0.508262 8 6 0 0.020840 1.581869 0.723153 9 6 0 -1.623648 -1.526292 -0.140097 10 8 0 -1.759266 -1.286330 1.241239 11 6 0 -0.464094 -1.110444 1.778340 12 8 0 -0.402599 -0.962743 2.988149 13 8 0 -2.651309 -1.770953 -0.751018 14 1 0 2.951681 0.580077 -0.799300 15 1 0 1.947641 0.814344 1.491417 16 1 0 1.403972 0.227872 -2.734925 17 1 0 -1.060178 0.137326 -2.291478 18 1 0 1.564058 -1.482553 0.872373 19 1 0 -1.258537 2.281734 -0.879616 20 1 0 -1.877457 0.832594 -0.008108 21 1 0 0.209492 -1.907394 -1.401336 22 1 0 -0.458700 1.327207 1.707513 23 1 0 0.251335 2.684322 0.754770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379353 0.000000 3 C 1.397881 2.386726 0.000000 4 C 2.392149 2.713473 1.389468 0.000000 5 C 2.673707 2.205063 2.995900 2.874436 0.000000 6 C 2.884780 2.511624 2.493435 1.496086 3.096294 7 C 2.949490 2.946745 2.576440 2.130549 1.402702 8 C 2.473807 1.488500 2.870422 2.519998 2.817817 9 C 4.171480 3.863450 3.689374 2.718293 2.328004 10 O 4.551814 3.814049 4.447332 3.538468 2.359861 11 C 3.830890 2.917419 4.147504 3.637565 1.485839 12 O 4.610839 3.475032 5.154471 4.709449 2.502601 13 O 5.148633 4.952464 4.419006 3.283131 3.535327 14 H 1.099651 2.161358 2.168770 3.390238 3.342698 15 H 2.162584 1.101031 3.389470 3.797081 2.585930 16 H 2.170857 3.385470 1.099356 2.167835 3.796348 17 H 3.393949 3.806852 2.164940 1.102602 3.619351 18 H 2.685272 2.379899 3.336433 3.622463 1.092443 19 H 3.510178 3.286777 3.005537 2.122220 4.203449 20 H 3.803697 3.252688 3.382056 2.158701 3.217593 21 H 3.173197 3.590736 2.562259 2.438402 2.222087 22 H 3.382114 2.150972 3.842321 3.324666 2.893434 23 H 2.928648 2.114124 3.404293 3.226370 3.884285 6 7 8 9 10 6 C 0.000000 7 C 2.828798 0.000000 8 C 1.513064 3.247509 0.000000 9 C 2.927938 1.488974 3.620802 0.000000 10 O 3.183171 2.357011 3.415224 1.408568 0.000000 11 C 3.297612 2.323740 2.932086 2.279890 1.413112 12 O 4.123994 3.532375 3.432864 3.405066 2.235386 13 O 3.538206 2.503386 4.533759 1.220315 2.235999 14 H 3.979521 3.729448 3.451272 5.079860 5.462628 15 H 3.494757 3.677236 2.211761 4.571053 4.268089 16 H 3.473365 3.191510 3.962911 4.356226 5.301770 17 H 2.217541 2.521616 3.513303 2.777330 3.872417 18 H 3.964156 2.229399 3.434308 3.344918 3.349484 19 H 1.125755 3.868295 2.166907 3.896314 4.180890 20 H 1.124817 2.858414 2.167876 2.376170 2.462657 21 H 3.555673 1.093035 4.089499 2.257513 3.353347 22 H 2.173794 3.536941 1.124178 3.593498 2.956258 23 H 2.162868 4.312631 1.126734 4.695276 4.477192 11 12 13 14 15 11 C 0.000000 12 O 1.220342 0.000000 13 O 3.408495 4.437485 0.000000 14 H 4.601045 5.289260 6.076444 0.000000 15 H 3.098967 3.304826 5.732592 2.512044 0.000000 16 H 5.064615 6.118402 4.937255 2.503217 4.301336 17 H 4.298333 5.432957 2.923395 4.303213 4.880125 18 H 2.252252 2.935038 4.526355 2.995736 2.409583 19 H 4.382094 5.120437 4.287263 4.541808 4.249072 20 H 2.994060 3.791570 2.815887 4.900033 4.108562 21 H 3.346519 4.531513 2.936956 3.750942 4.335556 22 H 2.438686 2.624318 4.522223 4.298024 2.469859 23 H 3.994970 4.326279 5.526501 3.759634 2.630004 16 17 18 19 20 16 H 0.000000 17 H 2.505370 0.000000 18 H 3.995470 4.418209 0.000000 19 H 3.840504 2.575108 5.020594 0.000000 20 H 4.309176 2.522918 4.240186 1.800721 0.000000 21 H 2.786504 2.566184 2.680502 4.469463 3.715371 22 H 4.940985 4.215390 3.561426 2.871254 2.280542 23 H 4.420485 4.181731 4.370345 2.261196 2.922778 21 22 23 21 H 0.000000 22 H 4.535865 0.000000 23 H 5.072908 1.803782 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380508 -0.380303 -0.727164 2 6 0 1.573538 -1.264003 -0.041242 3 6 0 2.181552 0.990173 -0.536687 4 6 0 1.157424 1.394136 0.311014 5 6 0 -0.248354 -0.659950 -1.126660 6 6 0 0.821267 0.563352 1.508958 7 6 0 -0.326472 0.739451 -1.070536 8 6 0 1.111068 -0.910728 1.328777 9 6 0 -1.492154 1.081098 -0.209427 10 8 0 -2.045564 -0.109694 0.300294 11 6 0 -1.334492 -1.192680 -0.263978 12 8 0 -1.740682 -2.306866 0.023832 13 8 0 -2.039186 2.119412 0.124982 14 1 0 3.071955 -0.733649 -1.505803 15 1 0 1.547237 -2.331627 -0.309115 16 1 0 2.709164 1.719902 -1.167327 17 1 0 0.856207 2.454052 0.350717 18 1 0 0.155151 -1.250739 -1.952241 19 1 0 1.424162 0.962696 2.371724 20 1 0 -0.259385 0.705342 1.786888 21 1 0 0.023089 1.424449 -1.847266 22 1 0 0.205291 -1.519411 1.598682 23 1 0 1.927272 -1.217105 2.042551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2263472 0.8875482 0.6785351 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 471.4675676869 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998481 -0.040868 0.001681 -0.036925 Ang= -6.32 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) = -0.489137733293E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 0.008692746 -0.000162591 -0.009294924 2 6 -0.005123160 0.003407155 0.009726113 3 6 0.003263136 0.001078318 -0.003799049 4 6 -0.003912603 0.005358041 -0.000263575 5 6 0.004209159 -0.001529823 0.003191386 6 6 -0.003787966 -0.002952426 -0.006979129 7 6 -0.002188531 -0.005025424 -0.000993315 8 6 0.002474929 0.001693709 0.005618631 9 6 -0.001149306 -0.000621459 0.000540198 10 8 0.000841401 -0.001537332 0.001113214 11 6 -0.000544386 -0.001533140 0.000722563 12 8 -0.000293916 0.001027456 -0.000212035 13 8 -0.000035756 0.000351874 -0.000053293 14 1 0.000405540 -0.001321126 -0.000131021 15 1 0.000109607 0.000972902 0.000608184 16 1 0.000372472 -0.000113911 -0.000330404 17 1 -0.001078929 0.000853928 0.000360646 18 1 -0.000454201 -0.000910755 0.000762803 19 1 0.000200275 0.000087931 -0.000015911 20 1 -0.000532204 0.000829769 -0.000772069 21 1 -0.001182885 -0.000504303 -0.000531907 22 1 -0.000258552 0.000409762 0.000146470 23 1 -0.000026868 0.000141445 0.000586424 ------------------------------------------------------------------- Cartesian Forces: Max 0.009726113 RMS 0.002850128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012755522 RMS 0.001613932 Search for a saddle point. Step number 39 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 17 20 32 33 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08428 0.00178 0.00310 0.00739 0.00875 Eigenvalues --- 0.01032 0.01165 0.01502 0.01748 0.02237 Eigenvalues --- 0.02521 0.02644 0.02995 0.03481 0.03514 Eigenvalues --- 0.03618 0.03672 0.03828 0.03933 0.04049 Eigenvalues --- 0.04157 0.04241 0.04314 0.04552 0.06081 Eigenvalues --- 0.06184 0.06432 0.06654 0.07155 0.07776 Eigenvalues --- 0.08422 0.09510 0.09837 0.11066 0.12265 Eigenvalues --- 0.13296 0.13987 0.16442 0.17028 0.21936 Eigenvalues --- 0.28592 0.29602 0.31729 0.31948 0.32858 Eigenvalues --- 0.32936 0.33114 0.33350 0.34401 0.34843 Eigenvalues --- 0.34870 0.35533 0.37425 0.37979 0.38572 Eigenvalues --- 0.40558 0.46952 0.49096 0.50121 0.57149 Eigenvalues --- 0.72149 1.22789 1.24435 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D58 1 -0.56976 -0.56183 0.14850 -0.13888 0.13172 D66 R7 D32 D5 D81 1 0.12560 0.11644 0.11573 -0.11517 -0.11461 RFO step: Lambda0=1.346783001D-04 Lambda=-2.51136156D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05348118 RMS(Int)= 0.00099097 Iteration 2 RMS(Cart)= 0.00124370 RMS(Int)= 0.00032893 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00032893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60660 0.01276 0.00000 0.03357 0.03361 2.64021 R2 2.64161 0.00250 0.00000 -0.00234 -0.00226 2.63935 R3 2.07804 0.00056 0.00000 -0.00048 -0.00048 2.07755 R4 4.16696 0.00417 0.00000 -0.06728 -0.06740 4.09956 R5 2.81286 0.00167 0.00000 -0.00027 -0.00002 2.81284 R6 2.08065 0.00051 0.00000 0.00220 0.00220 2.08285 R7 2.62571 0.00632 0.00000 0.01118 0.01122 2.63693 R8 2.07748 0.00046 0.00000 0.00038 0.00038 2.07786 R9 2.82719 -0.00144 0.00000 -0.01092 -0.01096 2.81624 R10 4.02615 0.00726 0.00000 0.07288 0.07279 4.09894 R11 2.08362 0.00017 0.00000 -0.00023 -0.00023 2.08338 R12 2.65072 0.00586 0.00000 0.01720 0.01691 2.66764 R13 2.80783 0.00075 0.00000 0.00487 0.00487 2.81270 R14 2.06442 -0.00005 0.00000 0.00055 0.00055 2.06497 R15 2.85928 0.00701 0.00000 0.01993 0.02020 2.87947 R16 2.12737 0.00003 0.00000 -0.00001 -0.00001 2.12736 R17 2.12560 -0.00019 0.00000 -0.00097 -0.00097 2.12463 R18 2.81375 0.00124 0.00000 -0.00221 -0.00218 2.81157 R19 2.06554 0.00023 0.00000 -0.00127 -0.00127 2.06426 R20 2.12439 0.00015 0.00000 -0.00111 -0.00111 2.12328 R21 2.12922 0.00015 0.00000 -0.00112 -0.00112 2.12810 R22 2.66181 0.00062 0.00000 0.00113 0.00110 2.66290 R23 2.30606 -0.00001 0.00000 0.00025 0.00025 2.30631 R24 2.67039 -0.00051 0.00000 -0.00591 -0.00597 2.66443 R25 2.30611 -0.00010 0.00000 0.00025 0.00025 2.30636 A1 2.06812 -0.00164 0.00000 -0.00696 -0.00696 2.06116 A2 2.11077 0.00101 0.00000 -0.00213 -0.00221 2.10856 A3 2.09555 0.00059 0.00000 0.00664 0.00651 2.10206 A4 1.63393 -0.00016 0.00000 0.00024 -0.00020 1.63373 A5 2.07992 0.00005 0.00000 0.00535 0.00516 2.08508 A6 2.11089 -0.00013 0.00000 -0.01274 -0.01293 2.09796 A7 1.70251 0.00096 0.00000 0.03358 0.03318 1.73570 A8 1.69727 -0.00045 0.00000 0.00586 0.00639 1.70366 A9 2.03380 -0.00005 0.00000 -0.00676 -0.00716 2.02664 A10 2.06357 -0.00003 0.00000 -0.00289 -0.00284 2.06073 A11 2.09936 -0.00019 0.00000 0.00312 0.00306 2.10242 A12 2.10683 0.00023 0.00000 -0.00001 -0.00003 2.10680 A13 2.08596 0.00119 0.00000 0.00600 0.00592 2.09188 A14 1.59921 0.00005 0.00000 0.00584 0.00588 1.60508 A15 2.09763 -0.00002 0.00000 0.00648 0.00640 2.10404 A16 1.76409 0.00000 0.00000 -0.01421 -0.01473 1.74936 A17 2.03040 -0.00137 0.00000 -0.01222 -0.01203 2.01836 A18 1.69962 0.00052 0.00000 0.00844 0.00874 1.70836 A19 1.87508 0.00001 0.00000 0.00394 0.00236 1.87744 A20 1.79257 0.00052 0.00000 -0.02310 -0.02257 1.77000 A21 1.48938 0.00008 0.00000 0.04697 0.04754 1.53692 A22 1.86895 -0.00071 0.00000 -0.00404 -0.00391 1.86504 A23 2.20227 0.00101 0.00000 0.00153 0.00095 2.20322 A24 2.11166 -0.00056 0.00000 -0.01338 -0.01346 2.09820 A25 1.98516 0.00120 0.00000 -0.00011 -0.00042 1.98475 A26 1.87166 -0.00057 0.00000 0.00419 0.00424 1.87589 A27 1.92157 -0.00025 0.00000 -0.00054 -0.00041 1.92116 A28 1.91164 -0.00006 0.00000 -0.00753 -0.00727 1.90437 A29 1.91391 -0.00032 0.00000 0.00303 0.00297 1.91688 A30 1.85498 -0.00008 0.00000 0.00093 0.00088 1.85586 A31 1.86891 -0.00027 0.00000 0.00259 0.00097 1.86988 A32 1.67070 0.00169 0.00000 0.04465 0.04536 1.71607 A33 1.61630 -0.00079 0.00000 -0.03917 -0.03848 1.57782 A34 1.87093 -0.00103 0.00000 -0.00202 -0.00218 1.86875 A35 2.18827 0.00107 0.00000 0.01006 0.01006 2.19833 A36 2.11477 -0.00028 0.00000 -0.00895 -0.00868 2.10610 A37 1.98268 -0.00096 0.00000 -0.00626 -0.00627 1.97640 A38 1.92070 0.00050 0.00000 0.00734 0.00731 1.92801 A39 1.86864 0.00026 0.00000 0.00396 0.00399 1.87263 A40 1.92259 0.00037 0.00000 -0.00256 -0.00266 1.91993 A41 1.90521 0.00027 0.00000 -0.00039 -0.00025 1.90496 A42 1.85912 -0.00041 0.00000 -0.00173 -0.00175 1.85736 A43 1.89957 0.00018 0.00000 0.00253 0.00249 1.90206 A44 2.35273 -0.00009 0.00000 0.00083 0.00085 2.35358 A45 2.03088 -0.00010 0.00000 -0.00337 -0.00335 2.02753 A46 1.88146 0.00107 0.00000 0.00317 0.00302 1.88449 A47 1.90170 0.00052 0.00000 0.00210 0.00198 1.90368 A48 2.35688 0.00000 0.00000 -0.00235 -0.00235 2.35453 A49 2.02423 -0.00052 0.00000 0.00068 0.00069 2.02491 D1 1.16134 0.00100 0.00000 0.02961 0.02904 1.19038 D2 -0.59655 -0.00003 0.00000 -0.01032 -0.01032 -0.60687 D3 2.91847 0.00036 0.00000 0.03442 0.03414 2.95261 D4 -1.83867 0.00124 0.00000 0.04884 0.04847 -1.79019 D5 2.68663 0.00021 0.00000 0.00891 0.00911 2.69574 D6 -0.08153 0.00059 0.00000 0.05365 0.05357 -0.02796 D7 -0.02677 0.00009 0.00000 0.01460 0.01470 -0.01207 D8 -2.99429 0.00002 0.00000 0.01320 0.01346 -2.98083 D9 2.97450 -0.00011 0.00000 -0.00518 -0.00538 2.96912 D10 0.00699 -0.00017 0.00000 -0.00658 -0.00662 0.00037 D11 -0.88149 -0.00122 0.00000 -0.07923 -0.07955 -0.96104 D12 -2.84905 -0.00065 0.00000 -0.06617 -0.06638 -2.91543 D13 1.32681 -0.00012 0.00000 -0.06158 -0.06144 1.26537 D14 1.21410 -0.00105 0.00000 -0.06870 -0.06897 1.14513 D15 -0.75347 -0.00049 0.00000 -0.05564 -0.05581 -0.80927 D16 -2.86079 0.00005 0.00000 -0.05105 -0.05086 -2.91165 D17 -3.00785 -0.00099 0.00000 -0.06718 -0.06730 -3.07515 D18 1.30777 -0.00043 0.00000 -0.05412 -0.05414 1.25364 D19 -0.79956 0.00011 0.00000 -0.04953 -0.04919 -0.84874 D20 0.62687 -0.00003 0.00000 -0.01454 -0.01450 0.61238 D21 2.79171 0.00013 0.00000 -0.01683 -0.01699 2.77472 D22 -1.47769 0.00004 0.00000 -0.01293 -0.01306 -1.49075 D23 -1.09130 -0.00042 0.00000 -0.03559 -0.03517 -1.12646 D24 1.07354 -0.00026 0.00000 -0.03789 -0.03766 1.03588 D25 3.08733 -0.00035 0.00000 -0.03398 -0.03373 3.05360 D26 -2.87197 -0.00042 0.00000 -0.05875 -0.05855 -2.93052 D27 -0.70714 -0.00026 0.00000 -0.06105 -0.06104 -0.76818 D28 1.30665 -0.00035 0.00000 -0.05714 -0.05711 1.24954 D29 0.59155 0.00028 0.00000 0.00565 0.00565 0.59720 D30 -1.21844 0.00005 0.00000 0.01770 0.01830 -1.20014 D31 -2.95521 -0.00059 0.00000 0.00358 0.00372 -2.95149 D32 -2.72489 0.00030 0.00000 0.00738 0.00721 -2.71768 D33 1.74830 0.00007 0.00000 0.01943 0.01986 1.76816 D34 0.01153 -0.00056 0.00000 0.00531 0.00528 0.01681 D35 -0.50943 -0.00083 0.00000 -0.03032 -0.03043 -0.53986 D36 1.60686 -0.00055 0.00000 -0.03693 -0.03688 1.56997 D37 -2.66533 -0.00109 0.00000 -0.03381 -0.03371 -2.69904 D38 1.20595 -0.00043 0.00000 -0.03026 -0.03075 1.17520 D39 -2.96095 -0.00016 0.00000 -0.03687 -0.03720 -2.99815 D40 -0.94995 -0.00070 0.00000 -0.03375 -0.03403 -0.98398 D41 3.02215 -0.00027 0.00000 -0.03237 -0.03253 2.98962 D42 -1.14475 0.00000 0.00000 -0.03898 -0.03898 -1.18374 D43 0.86625 -0.00054 0.00000 -0.03586 -0.03581 0.83044 D44 1.18014 0.00069 0.00000 -0.06918 -0.06915 1.11099 D45 3.09961 0.00014 0.00000 -0.05455 -0.05428 3.04532 D46 -1.05979 -0.00006 0.00000 -0.06416 -0.06444 -1.12423 D47 -0.92327 -0.00056 0.00000 -0.07468 -0.07446 -0.99773 D48 0.99619 -0.00110 0.00000 -0.06004 -0.05959 0.93660 D49 3.11998 -0.00130 0.00000 -0.06966 -0.06974 3.05024 D50 -2.99603 0.00073 0.00000 -0.06070 -0.06060 -3.05662 D51 -1.07656 0.00018 0.00000 -0.04606 -0.04573 -1.12229 D52 1.04723 -0.00002 0.00000 -0.05568 -0.05588 0.99134 D53 -0.17231 0.00099 0.00000 0.08702 0.08722 -0.08509 D54 -1.94888 -0.00039 0.00000 0.03709 0.03706 -1.91182 D55 1.67869 0.00028 0.00000 0.04219 0.04189 1.72058 D56 1.74295 0.00127 0.00000 0.06070 0.06094 1.80389 D57 -0.03361 -0.00011 0.00000 0.01078 0.01077 -0.02284 D58 -2.68923 0.00056 0.00000 0.01588 0.01561 -2.67362 D59 -1.86750 0.00047 0.00000 0.02207 0.02250 -1.84499 D60 2.63912 -0.00092 0.00000 -0.02785 -0.02767 2.61145 D61 -0.01650 -0.00025 0.00000 -0.02276 -0.02283 -0.03933 D62 1.96892 0.00037 0.00000 -0.00233 -0.00339 1.96554 D63 -1.20459 0.00035 0.00000 0.01605 0.01521 -1.18937 D64 -0.00316 0.00040 0.00000 0.00473 0.00491 0.00174 D65 3.10652 0.00038 0.00000 0.02311 0.02350 3.13002 D66 -2.70529 0.00064 0.00000 0.03628 0.03610 -2.66918 D67 0.40439 0.00062 0.00000 0.05466 0.05470 0.45909 D68 -0.07937 -0.00002 0.00000 0.03050 0.03043 -0.04894 D69 -2.24317 -0.00025 0.00000 0.02743 0.02749 -2.21569 D70 2.00446 -0.00012 0.00000 0.03121 0.03127 2.03573 D71 -2.17319 -0.00004 0.00000 0.03057 0.03046 -2.14273 D72 1.94619 -0.00027 0.00000 0.02750 0.02751 1.97370 D73 -0.08936 -0.00014 0.00000 0.03129 0.03130 -0.05806 D74 2.08069 0.00028 0.00000 0.03203 0.03188 2.11257 D75 -0.08312 0.00004 0.00000 0.02897 0.02893 -0.05418 D76 -2.11866 0.00018 0.00000 0.03275 0.03272 -2.08595 D77 -1.85777 -0.00032 0.00000 -0.04159 -0.04061 -1.89838 D78 1.28768 -0.00014 0.00000 -0.03721 -0.03639 1.25130 D79 0.05997 -0.00021 0.00000 -0.02295 -0.02311 0.03686 D80 -3.07776 -0.00004 0.00000 -0.01857 -0.01889 -3.09664 D81 2.74031 -0.00039 0.00000 -0.02150 -0.02146 2.71885 D82 -0.39741 -0.00021 0.00000 -0.01713 -0.01724 -0.41466 D83 -0.06158 0.00038 0.00000 0.02555 0.02591 -0.03568 D84 3.07695 0.00025 0.00000 0.02209 0.02258 3.09953 D85 0.04079 -0.00049 0.00000 -0.01909 -0.01939 0.02140 D86 -3.07571 -0.00049 0.00000 -0.03347 -0.03398 -3.10970 Item Value Threshold Converged? Maximum Force 0.012756 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.216011 0.001800 NO RMS Displacement 0.053465 0.001200 NO Predicted change in Energy=-1.389565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869696 0.695289 -0.651574 2 6 0 1.275164 0.848170 0.603477 3 6 0 1.035335 0.516234 -1.757246 4 6 0 -0.342980 0.485791 -1.541664 5 6 0 0.555100 -1.197358 0.663432 6 6 0 -0.945736 1.332569 -0.473671 7 6 0 -0.213524 -1.412839 -0.500848 8 6 0 -0.023053 1.567602 0.715964 9 6 0 -1.634241 -1.520948 -0.072493 10 8 0 -1.709234 -1.322814 1.320639 11 6 0 -0.397811 -1.140817 1.805425 12 8 0 -0.289025 -0.990056 3.011655 13 8 0 -2.690775 -1.740631 -0.642547 14 1 0 2.957098 0.564768 -0.747438 15 1 0 1.891121 0.812963 1.516819 16 1 0 1.456937 0.242526 -2.735182 17 1 0 -1.029090 0.171204 -2.345250 18 1 0 1.587660 -1.516876 0.824051 19 1 0 -1.209745 2.324046 -0.936910 20 1 0 -1.913173 0.880077 -0.122417 21 1 0 0.131154 -1.899741 -1.415931 22 1 0 -0.546476 1.286818 1.669718 23 1 0 0.208925 2.666969 0.791927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397138 0.000000 3 C 1.396685 2.395978 0.000000 4 C 2.394177 2.711336 1.395404 0.000000 5 C 2.653208 2.169394 3.004447 2.915816 0.000000 6 C 2.892133 2.515410 2.497720 1.490288 3.153734 7 C 2.967613 2.923677 2.619066 2.169067 1.411653 8 C 2.492707 1.488490 2.888308 2.523797 2.825247 9 C 4.186241 3.812387 3.757011 2.802288 2.332276 10 O 4.557532 3.759538 4.515321 3.651093 2.361116 11 C 3.814409 2.863493 4.182385 3.721810 1.488417 12 O 4.573807 3.409558 5.173514 4.786831 2.503931 13 O 5.170269 4.897259 4.496653 3.358200 3.540682 14 H 1.099394 2.175819 2.171460 3.395224 3.296245 15 H 2.171690 1.102196 3.397046 3.801653 2.560198 16 H 2.171817 3.398013 1.099557 2.173330 3.799625 17 H 3.397964 3.803007 2.174084 1.102480 3.665349 18 H 2.674077 2.395778 3.331921 3.651665 1.092735 19 H 3.495315 3.275023 2.996918 2.120422 4.251594 20 H 3.824168 3.270082 3.390980 2.152959 3.320492 21 H 3.215734 3.596913 2.602109 2.435441 2.235357 22 H 3.402381 2.155842 3.852273 3.316026 2.897794 23 H 2.954553 2.116698 3.436116 3.241572 3.881929 6 7 8 9 10 6 C 0.000000 7 C 2.841503 0.000000 8 C 1.523751 3.224894 0.000000 9 C 2.962692 1.487821 3.571657 0.000000 10 O 3.294471 2.358615 3.400492 1.409148 0.000000 11 C 3.407659 2.329561 2.943281 2.280315 1.409954 12 O 4.239499 3.538661 3.447108 3.406380 2.233217 13 O 3.538112 2.502858 4.461693 1.220445 2.234299 14 H 3.987051 3.744940 3.468216 5.087843 5.441926 15 H 3.504254 3.668066 2.207919 4.516772 4.190774 16 H 3.474977 3.243905 3.982036 4.444674 5.378160 17 H 2.204206 2.564402 3.511847 2.897414 4.016643 18 H 4.027594 2.238402 3.481391 3.344316 3.339725 19 H 1.125752 3.891904 2.170815 3.963759 4.318055 20 H 1.124306 2.879146 2.179020 2.417689 2.641350 21 H 3.534879 1.092361 4.073232 2.250539 3.347938 22 H 2.180738 3.479995 1.123592 3.478805 2.878201 23 H 2.171544 4.300531 1.126140 4.656515 4.458390 11 12 13 14 15 11 C 0.000000 12 O 1.220473 0.000000 13 O 3.407350 4.436774 0.000000 14 H 4.547696 5.204380 6.101174 0.000000 15 H 3.023203 3.199757 5.672519 2.514910 0.000000 16 H 5.096160 6.131377 5.051291 2.511065 4.312010 17 H 4.398638 5.531062 3.052131 4.312492 4.884164 18 H 2.246466 2.930033 4.528353 2.945875 2.449524 19 H 4.492762 5.236617 4.336092 4.526979 4.233146 20 H 3.177564 3.994704 2.782680 4.920327 4.142976 21 H 3.351553 4.539559 2.930311 3.808758 4.365463 22 H 2.435965 2.655415 4.371502 4.317295 2.487930 23 H 3.986796 4.306853 5.467442 3.786998 2.606260 16 17 18 19 20 16 H 0.000000 17 H 2.517432 0.000000 18 H 3.972496 4.443136 0.000000 19 H 3.831149 2.578911 5.067459 0.000000 20 H 4.311689 2.495013 4.347070 1.800904 0.000000 21 H 2.843840 2.549237 2.699170 4.457336 3.685084 22 H 4.950491 4.194935 3.623588 2.882755 2.290207 23 H 4.458247 4.195641 4.405281 2.262543 2.921012 21 22 23 21 H 0.000000 22 H 4.487156 0.000000 23 H 5.073019 1.801657 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346027 -0.541286 -0.719310 2 6 0 1.458028 -1.317607 0.029541 3 6 0 2.261683 0.848240 -0.606035 4 6 0 1.285554 1.380246 0.237348 5 6 0 -0.274383 -0.681548 -1.110833 6 6 0 0.910829 0.658680 1.486300 7 6 0 -0.311803 0.729221 -1.077746 8 6 0 1.043071 -0.855758 1.382356 9 6 0 -1.466097 1.115583 -0.222210 10 8 0 -2.072792 -0.051495 0.283308 11 6 0 -1.387758 -1.163236 -0.248420 12 8 0 -1.818484 -2.259902 0.069939 13 8 0 -1.975024 2.173928 0.110032 14 1 0 2.984744 -0.999716 -1.487783 15 1 0 1.369799 -2.399429 -0.162065 16 1 0 2.832796 1.498475 -1.284305 17 1 0 1.061550 2.459651 0.224433 18 1 0 0.088606 -1.298881 -1.936186 19 1 0 1.584281 1.031986 2.307533 20 1 0 -0.137370 0.930092 1.789083 21 1 0 0.049873 1.398970 -1.861250 22 1 0 0.079849 -1.347506 1.687065 23 1 0 1.825369 -1.209100 2.111294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209121 0.8780347 0.6734779 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 470.3746338987 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999591 0.019380 -0.002472 0.020902 Ang= 3.28 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) = -0.501904378361E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 -0.001350939 0.000416341 0.001354474 2 6 0.001358248 -0.000574702 -0.001870585 3 6 -0.000075967 0.000060050 0.000940302 4 6 0.000661537 0.000173392 0.000267215 5 6 0.000278351 0.000944146 -0.001284074 6 6 0.000135655 -0.000106864 0.000774709 7 6 0.000155698 0.000698516 0.000986283 8 6 -0.000944609 -0.000257345 -0.001481054 9 6 0.000566386 0.000129260 0.000079967 10 8 -0.000193811 -0.000270557 0.000484999 11 6 -0.000012034 -0.000653227 -0.000238202 12 8 0.000054868 0.000377245 0.000036916 13 8 -0.000106644 0.000421088 -0.000118806 14 1 -0.000139067 -0.000181367 0.000132959 15 1 -0.000276067 0.000098948 0.000095961 16 1 0.000022807 0.000138677 0.000034666 17 1 0.000243845 -0.000277019 0.000012974 18 1 -0.000186685 -0.000687112 -0.000325909 19 1 0.000085962 -0.000002557 -0.000129964 20 1 -0.000072630 0.000141059 -0.000118406 21 1 -0.000216342 -0.000461454 0.000172148 22 1 0.000124253 -0.000162078 0.000063199 23 1 -0.000112813 0.000035559 0.000130228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870585 RMS 0.000560960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002279436 RMS 0.000289672 Search for a saddle point. Step number 40 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 11 12 17 19 20 21 27 28 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08424 0.00097 0.00318 0.00831 0.00873 Eigenvalues --- 0.01048 0.01196 0.01494 0.01749 0.02241 Eigenvalues --- 0.02566 0.02646 0.03015 0.03530 0.03559 Eigenvalues --- 0.03620 0.03677 0.03827 0.03968 0.04049 Eigenvalues --- 0.04199 0.04261 0.04358 0.04586 0.06104 Eigenvalues --- 0.06199 0.06437 0.06665 0.07118 0.07834 Eigenvalues --- 0.08410 0.09526 0.09799 0.11227 0.12376 Eigenvalues --- 0.13338 0.14003 0.16472 0.17036 0.22076 Eigenvalues --- 0.28693 0.29663 0.31774 0.32120 0.32868 Eigenvalues --- 0.32938 0.33118 0.33453 0.34455 0.34859 Eigenvalues --- 0.34904 0.35540 0.37550 0.38029 0.38671 Eigenvalues --- 0.40579 0.47129 0.49405 0.50264 0.57504 Eigenvalues --- 0.72276 1.22795 1.24440 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D58 1 0.57207 0.56189 -0.14789 0.13852 -0.13113 D66 R7 D32 D5 D2 1 -0.12243 -0.11756 -0.11640 0.11378 0.11240 RFO step: Lambda0=3.874239087D-08 Lambda=-8.11130872D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08409022 RMS(Int)= 0.00237535 Iteration 2 RMS(Cart)= 0.00318960 RMS(Int)= 0.00082331 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00082331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64021 -0.00228 0.00000 -0.02024 -0.02007 2.62013 R2 2.63935 -0.00074 0.00000 0.00080 0.00119 2.64055 R3 2.07755 -0.00013 0.00000 0.00026 0.00026 2.07782 R4 4.09956 -0.00029 0.00000 0.00059 0.00057 4.10013 R5 2.81284 0.00031 0.00000 0.00935 0.00935 2.82219 R6 2.08285 -0.00008 0.00000 -0.00006 -0.00006 2.08279 R7 2.63693 -0.00062 0.00000 -0.00836 -0.00816 2.62878 R8 2.07786 -0.00006 0.00000 -0.00020 -0.00020 2.07766 R9 2.81624 -0.00038 0.00000 -0.00324 -0.00325 2.81299 R10 4.09894 -0.00036 0.00000 0.00789 0.00768 4.10662 R11 2.08338 -0.00008 0.00000 -0.00062 -0.00062 2.08276 R12 2.66764 -0.00140 0.00000 -0.01058 -0.01119 2.65645 R13 2.81270 0.00000 0.00000 0.00076 0.00076 2.81346 R14 2.06497 -0.00002 0.00000 -0.00007 -0.00007 2.06490 R15 2.87947 -0.00117 0.00000 -0.01105 -0.01106 2.86842 R16 2.12736 0.00003 0.00000 0.00189 0.00189 2.12925 R17 2.12463 -0.00003 0.00000 -0.00090 -0.00090 2.12373 R18 2.81157 -0.00020 0.00000 0.00015 0.00001 2.81159 R19 2.06426 -0.00001 0.00000 0.00067 0.00067 2.06493 R20 2.12328 0.00004 0.00000 0.00171 0.00171 2.12499 R21 2.12810 0.00002 0.00000 0.00056 0.00056 2.12866 R22 2.66290 0.00019 0.00000 0.00255 0.00269 2.66559 R23 2.30631 0.00007 0.00000 0.00040 0.00040 2.30671 R24 2.66443 -0.00011 0.00000 -0.00191 -0.00168 2.66275 R25 2.30636 0.00009 0.00000 0.00040 0.00040 2.30676 A1 2.06116 0.00022 0.00000 0.00019 -0.00032 2.06084 A2 2.10856 -0.00022 0.00000 -0.00092 -0.00072 2.10784 A3 2.10206 -0.00001 0.00000 -0.00200 -0.00197 2.10009 A4 1.63373 0.00018 0.00000 -0.02407 -0.02478 1.60895 A5 2.08508 -0.00003 0.00000 0.00230 0.00252 2.08760 A6 2.09796 0.00002 0.00000 0.01492 0.01488 2.11284 A7 1.73570 -0.00020 0.00000 0.01409 0.01312 1.74881 A8 1.70366 -0.00001 0.00000 -0.00442 -0.00292 1.70074 A9 2.02664 0.00003 0.00000 -0.01089 -0.01104 2.01561 A10 2.06073 -0.00003 0.00000 0.00262 0.00219 2.06292 A11 2.10242 -0.00005 0.00000 -0.00436 -0.00428 2.09814 A12 2.10680 0.00007 0.00000 0.00290 0.00311 2.10991 A13 2.09188 0.00005 0.00000 0.00089 0.00123 2.09311 A14 1.60508 0.00001 0.00000 0.02273 0.02178 1.62686 A15 2.10404 0.00008 0.00000 -0.00325 -0.00314 2.10090 A16 1.74936 -0.00001 0.00000 -0.01788 -0.01875 1.73062 A17 2.01836 -0.00010 0.00000 0.00516 0.00485 2.02321 A18 1.70836 -0.00007 0.00000 -0.01306 -0.01161 1.69674 A19 1.87744 -0.00007 0.00000 -0.00014 -0.00401 1.87343 A20 1.77000 -0.00018 0.00000 -0.06096 -0.05927 1.71072 A21 1.53692 0.00038 0.00000 0.06160 0.06324 1.60016 A22 1.86504 0.00009 0.00000 0.00330 0.00315 1.86819 A23 2.20322 -0.00018 0.00000 -0.01386 -0.01418 2.18903 A24 2.09820 -0.00001 0.00000 0.00553 0.00619 2.10439 A25 1.98475 -0.00034 0.00000 -0.00996 -0.01063 1.97412 A26 1.87589 0.00008 0.00000 -0.00506 -0.00494 1.87096 A27 1.92116 0.00004 0.00000 0.00580 0.00613 1.92728 A28 1.90437 0.00008 0.00000 0.00465 0.00531 1.90968 A29 1.91688 0.00023 0.00000 0.00981 0.00951 1.92639 A30 1.85586 -0.00007 0.00000 -0.00535 -0.00547 1.85039 A31 1.86988 0.00006 0.00000 0.00963 0.00588 1.87576 A32 1.71607 -0.00031 0.00000 0.02988 0.03138 1.74745 A33 1.57782 0.00018 0.00000 -0.02279 -0.02128 1.55654 A34 1.86875 0.00018 0.00000 -0.00104 -0.00094 1.86781 A35 2.19833 -0.00021 0.00000 0.00016 0.00039 2.19872 A36 2.10610 0.00004 0.00000 -0.00536 -0.00550 2.10060 A37 1.97640 0.00017 0.00000 0.01218 0.01153 1.98793 A38 1.92801 -0.00014 0.00000 -0.01058 -0.01046 1.91755 A39 1.87263 -0.00003 0.00000 -0.00294 -0.00273 1.86990 A40 1.91993 0.00004 0.00000 0.00457 0.00440 1.92432 A41 1.90496 -0.00006 0.00000 -0.00063 -0.00002 1.90494 A42 1.85736 0.00001 0.00000 -0.00368 -0.00382 1.85355 A43 1.90206 0.00009 0.00000 0.00244 0.00205 1.90411 A44 2.35358 -0.00007 0.00000 -0.00018 0.00001 2.35359 A45 2.02753 -0.00002 0.00000 -0.00225 -0.00205 2.02547 A46 1.88449 -0.00050 0.00000 -0.00390 -0.00391 1.88058 A47 1.90368 0.00014 0.00000 0.00028 0.00005 1.90372 A48 2.35453 -0.00016 0.00000 -0.00343 -0.00338 2.35115 A49 2.02491 0.00002 0.00000 0.00334 0.00338 2.02829 D1 1.19038 -0.00007 0.00000 0.01353 0.01173 1.20210 D2 -0.60687 0.00006 0.00000 0.01098 0.01070 -0.59617 D3 2.95261 0.00002 0.00000 -0.00358 -0.00445 2.94816 D4 -1.79019 0.00002 0.00000 0.03284 0.03177 -1.75843 D5 2.69574 0.00015 0.00000 0.03029 0.03074 2.72648 D6 -0.02796 0.00011 0.00000 0.01574 0.01559 -0.01238 D7 -0.01207 0.00007 0.00000 0.01635 0.01627 0.00419 D8 -2.98083 0.00006 0.00000 0.00854 0.00921 -2.97162 D9 2.96912 -0.00004 0.00000 -0.00278 -0.00356 2.96556 D10 0.00037 -0.00005 0.00000 -0.01060 -0.01062 -0.01025 D11 -0.96104 -0.00012 0.00000 -0.12449 -0.12428 -1.08532 D12 -2.91543 -0.00012 0.00000 -0.10230 -0.10251 -3.01794 D13 1.26537 -0.00018 0.00000 -0.11631 -0.11545 1.14992 D14 1.14513 -0.00015 0.00000 -0.12525 -0.12530 1.01982 D15 -0.80927 -0.00015 0.00000 -0.10306 -0.10353 -0.91280 D16 -2.91165 -0.00021 0.00000 -0.11708 -0.11647 -3.02812 D17 -3.07515 -0.00017 0.00000 -0.13436 -0.13443 3.07360 D18 1.25364 -0.00017 0.00000 -0.11217 -0.11266 1.14098 D19 -0.84874 -0.00023 0.00000 -0.12619 -0.12559 -0.97434 D20 0.61238 -0.00002 0.00000 -0.04500 -0.04483 0.56755 D21 2.77472 0.00005 0.00000 -0.03813 -0.03863 2.73609 D22 -1.49075 -0.00003 0.00000 -0.04969 -0.05005 -1.54080 D23 -1.12646 -0.00010 0.00000 -0.02570 -0.02416 -1.15062 D24 1.03588 -0.00003 0.00000 -0.01883 -0.01796 1.01792 D25 3.05360 -0.00011 0.00000 -0.03040 -0.02938 3.02422 D26 -2.93052 0.00002 0.00000 -0.02514 -0.02463 -2.95515 D27 -0.76818 0.00008 0.00000 -0.01827 -0.01843 -0.78661 D28 1.24954 0.00000 0.00000 -0.02984 -0.02985 1.21969 D29 0.59720 0.00005 0.00000 0.00070 0.00103 0.59823 D30 -1.20014 0.00005 0.00000 0.00782 0.00963 -1.19050 D31 -2.95149 0.00012 0.00000 0.00978 0.01050 -2.94098 D32 -2.71768 0.00005 0.00000 0.00779 0.00737 -2.71032 D33 1.76816 0.00005 0.00000 0.01490 0.01597 1.78414 D34 0.01681 0.00012 0.00000 0.01687 0.01684 0.03366 D35 -0.53986 0.00009 0.00000 -0.03506 -0.03521 -0.57506 D36 1.56997 0.00004 0.00000 -0.03902 -0.03856 1.53141 D37 -2.69904 0.00001 0.00000 -0.04515 -0.04461 -2.74365 D38 1.17520 0.00010 0.00000 -0.01878 -0.02053 1.15468 D39 -2.99815 0.00005 0.00000 -0.02273 -0.02388 -3.02203 D40 -0.98398 0.00003 0.00000 -0.02886 -0.02993 -1.01391 D41 2.98962 -0.00002 0.00000 -0.04187 -0.04252 2.94710 D42 -1.18374 -0.00007 0.00000 -0.04583 -0.04587 -1.22961 D43 0.83044 -0.00009 0.00000 -0.05196 -0.05192 0.77851 D44 1.11099 -0.00039 0.00000 -0.12433 -0.12457 0.98642 D45 3.04532 -0.00030 0.00000 -0.11131 -0.11138 2.93394 D46 -1.12423 -0.00025 0.00000 -0.11786 -0.11804 -1.24227 D47 -0.99773 -0.00044 0.00000 -0.12785 -0.12784 -1.12557 D48 0.93660 -0.00035 0.00000 -0.11483 -0.11466 0.82194 D49 3.05024 -0.00030 0.00000 -0.12138 -0.12132 2.92892 D50 -3.05662 -0.00032 0.00000 -0.12511 -0.12533 3.10123 D51 -1.12229 -0.00022 0.00000 -0.11208 -0.11215 -1.23444 D52 0.99134 -0.00018 0.00000 -0.11864 -0.11881 0.87253 D53 -0.08509 0.00008 0.00000 0.13921 0.13908 0.05399 D54 -1.91182 0.00033 0.00000 0.10235 0.10182 -1.81001 D55 1.72058 0.00027 0.00000 0.11689 0.11582 1.83641 D56 1.80389 -0.00012 0.00000 0.07163 0.07203 1.87593 D57 -0.02284 0.00014 0.00000 0.03477 0.03478 0.01193 D58 -2.67362 0.00007 0.00000 0.04931 0.04878 -2.62484 D59 -1.84499 -0.00028 0.00000 0.06423 0.06536 -1.77963 D60 2.61145 -0.00003 0.00000 0.02736 0.02810 2.63956 D61 -0.03933 -0.00010 0.00000 0.04190 0.04211 0.00278 D62 1.96554 -0.00020 0.00000 -0.05006 -0.05245 1.91308 D63 -1.18937 0.00000 0.00000 -0.02978 -0.03185 -1.22122 D64 0.00174 -0.00008 0.00000 -0.02594 -0.02555 -0.02380 D65 3.13002 0.00012 0.00000 -0.00566 -0.00494 3.12508 D66 -2.66918 0.00013 0.00000 -0.01236 -0.01221 -2.68140 D67 0.45909 0.00034 0.00000 0.00792 0.00840 0.46749 D68 -0.04894 0.00006 0.00000 0.05447 0.05437 0.00543 D69 -2.21569 0.00009 0.00000 0.05594 0.05623 -2.15946 D70 2.03573 0.00009 0.00000 0.05814 0.05834 2.09408 D71 -2.14273 0.00012 0.00000 0.06413 0.06383 -2.07890 D72 1.97370 0.00016 0.00000 0.06560 0.06569 2.03939 D73 -0.05806 0.00015 0.00000 0.06780 0.06781 0.00974 D74 2.11257 0.00004 0.00000 0.06238 0.06194 2.17450 D75 -0.05418 0.00007 0.00000 0.06385 0.06380 0.00961 D76 -2.08595 0.00006 0.00000 0.06605 0.06591 -2.02003 D77 -1.89838 -0.00014 0.00000 -0.05440 -0.05171 -1.95009 D78 1.25130 -0.00019 0.00000 -0.05556 -0.05338 1.19792 D79 0.03686 -0.00015 0.00000 -0.03278 -0.03326 0.00360 D80 -3.09664 -0.00020 0.00000 -0.03395 -0.03493 -3.13158 D81 2.71885 -0.00017 0.00000 -0.04462 -0.04443 2.67442 D82 -0.41466 -0.00022 0.00000 -0.04578 -0.04610 -0.46076 D83 -0.03568 0.00011 0.00000 0.01645 0.01718 -0.01850 D84 3.09953 0.00015 0.00000 0.01738 0.01850 3.11803 D85 0.02140 -0.00002 0.00000 0.00531 0.00454 0.02594 D86 -3.10970 -0.00018 0.00000 -0.01063 -0.01173 -3.12143 Item Value Threshold Converged? Maximum Force 0.002279 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.379488 0.001800 NO RMS Displacement 0.084085 0.001200 NO Predicted change in Energy=-5.717579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866111 0.710221 -0.600708 2 6 0 1.227516 0.848184 0.622235 3 6 0 1.076075 0.519752 -1.737396 4 6 0 -0.305535 0.484359 -1.579194 5 6 0 0.586750 -1.224724 0.615328 6 6 0 -0.956681 1.334861 -0.545515 7 6 0 -0.255885 -1.399071 -0.496271 8 6 0 -0.097281 1.534275 0.689673 9 6 0 -1.651455 -1.442019 0.017702 10 8 0 -1.631761 -1.289467 1.419862 11 6 0 -0.285674 -1.176405 1.820784 12 8 0 -0.088208 -1.058856 3.019644 13 8 0 -2.752390 -1.580064 -0.491111 14 1 0 2.956598 0.580095 -0.654352 15 1 0 1.795125 0.819067 1.566555 16 1 0 1.541635 0.247733 -2.695547 17 1 0 -0.952851 0.151248 -2.406691 18 1 0 1.618295 -1.577412 0.689599 19 1 0 -1.167078 2.334553 -1.020824 20 1 0 -1.957461 0.909773 -0.261386 21 1 0 0.005925 -1.909070 -1.426531 22 1 0 -0.653455 1.201854 1.608725 23 1 0 0.105011 2.634061 0.825356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386516 0.000000 3 C 1.397317 2.387186 0.000000 4 C 2.392592 2.707194 1.391088 0.000000 5 C 2.619068 2.169695 2.969502 2.921141 0.000000 6 C 2.891604 2.524125 2.493407 1.488569 3.206433 7 C 2.993808 2.915766 2.645069 2.173130 1.405732 8 C 2.489790 1.493437 2.880396 2.508674 2.843502 9 C 4.169872 3.728131 3.790558 2.841216 2.326787 10 O 4.507390 3.658036 4.535849 3.728226 2.360775 11 C 3.748754 2.797360 4.170366 3.783963 1.488820 12 O 4.478386 3.333992 5.145579 4.855723 2.502762 13 O 5.156352 4.793284 4.540880 3.381252 3.535581 14 H 1.099533 2.165934 2.170942 3.392051 3.238153 15 H 2.171155 1.102166 3.394512 3.797438 2.557750 16 H 2.169685 3.386280 1.099452 2.171238 3.747242 17 H 3.394197 3.796592 2.168016 1.102149 3.660092 18 H 2.638100 2.457797 3.253061 3.619315 1.092698 19 H 3.466293 3.262363 2.972997 2.115951 4.292011 20 H 3.843783 3.305852 3.396037 2.155564 3.434780 21 H 3.317071 3.645843 2.672271 2.418432 2.230442 22 H 3.386962 2.153207 3.827932 3.286134 2.900557 23 H 2.972589 2.119111 3.461353 3.251403 3.894407 6 7 8 9 10 6 C 0.000000 7 C 2.822751 0.000000 8 C 1.517900 3.167986 0.000000 9 C 2.917359 1.487827 3.424226 0.000000 10 O 3.347467 2.361485 3.295652 1.410571 0.000000 11 C 3.515121 2.327920 2.943244 2.277501 1.409067 12 O 4.381150 3.536314 3.486140 3.406202 2.234959 13 O 3.424079 2.503063 4.259455 1.220658 2.234294 14 H 3.986887 3.776524 3.470309 5.076884 5.371281 15 H 3.507038 3.658146 2.204914 4.403449 4.026286 16 H 3.470745 3.283269 3.975041 4.518053 5.419411 17 H 2.205659 2.557138 3.497461 2.983995 4.144766 18 H 4.078890 2.225004 3.553280 3.340814 3.343510 19 H 1.126752 3.878837 2.170417 3.946600 4.393905 20 H 1.123829 2.877724 2.180547 2.387981 2.787352 21 H 3.496553 1.092715 4.042968 2.247410 3.341837 22 H 2.179538 3.369552 1.124496 3.243057 2.683175 23 H 2.166656 4.259471 1.126438 4.511308 4.331730 11 12 13 14 15 11 C 0.000000 12 O 1.220687 0.000000 13 O 3.404774 4.437896 0.000000 14 H 4.441162 5.045320 6.106183 0.000000 15 H 2.894177 3.030677 5.538024 2.517649 0.000000 16 H 5.075872 6.084979 5.161301 2.505806 4.307691 17 H 4.480997 5.626462 3.147257 4.305624 4.876889 18 H 2.250663 2.934308 4.527358 2.872646 2.558014 19 H 4.602003 5.385589 4.256528 4.496346 4.214958 20 H 3.388575 4.258493 2.623732 4.940758 4.175105 21 H 3.341688 4.527714 2.931136 3.936835 4.427474 22 H 2.415853 2.724152 4.068648 4.305879 2.478679 23 H 3.957671 4.299984 5.258961 3.813117 2.588448 16 17 18 19 20 16 H 0.000000 17 H 2.513008 0.000000 18 H 3.846589 4.380191 0.000000 19 H 3.807446 2.594868 5.097776 0.000000 20 H 4.313597 2.487355 4.458306 1.797624 0.000000 21 H 2.936086 2.474849 2.680996 4.421410 3.627440 22 H 4.924990 4.161368 3.705396 2.908839 2.298490 23 H 4.489455 4.210648 4.477160 2.261923 2.899650 21 22 23 21 H 0.000000 22 H 4.396067 0.000000 23 H 5.071572 1.800044 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275414 -0.787877 -0.619116 2 6 0 1.316155 -1.366929 0.197551 3 6 0 2.327136 0.606880 -0.685994 4 6 0 1.417636 1.335522 0.073622 5 6 0 -0.298525 -0.717518 -1.098077 6 6 0 0.983667 0.825628 1.403101 7 6 0 -0.281396 0.687988 -1.116541 8 6 0 0.923439 -0.689631 1.469320 9 6 0 -1.398995 1.148515 -0.249064 10 8 0 -2.066150 0.023914 0.279979 11 6 0 -1.437713 -1.128594 -0.232137 12 8 0 -1.911128 -2.199419 0.113245 13 8 0 -1.841003 2.237796 0.079721 14 1 0 2.859069 -1.399432 -1.322196 15 1 0 1.109035 -2.448530 0.152705 16 1 0 2.959932 1.101726 -1.436655 17 1 0 1.296466 2.418711 -0.089941 18 1 0 0.046798 -1.365782 -1.907086 19 1 0 1.724086 1.204636 2.163169 20 1 0 -0.008546 1.269479 1.688582 21 1 0 0.074763 1.314895 -1.937617 22 1 0 -0.103998 -1.025226 1.779544 23 1 0 1.627738 -1.052710 2.269943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206304 0.8866072 0.6791870 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 471.0783271766 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998912 0.037402 0.001636 0.027811 Ang= 5.35 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) = -0.501494101701E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 0.004319117 -0.001314922 -0.004549293 2 6 -0.004654577 0.002943359 0.006173552 3 6 0.001238666 0.000119827 -0.002119431 4 6 -0.002262073 -0.000104703 -0.001967150 5 6 0.000431735 -0.002554218 0.002964269 6 6 -0.000451545 0.000306497 -0.001767764 7 6 -0.001370085 -0.001768746 -0.002366882 8 6 0.002403153 0.000337802 0.003665978 9 6 -0.001361188 -0.000605464 -0.000075399 10 8 0.000337093 -0.000579079 -0.000689405 11 6 0.000620131 0.001287143 0.001042428 12 8 -0.000198719 -0.000352046 -0.000224963 13 8 0.000147027 -0.000037208 0.000155626 14 1 0.000372784 0.000289143 -0.000370802 15 1 0.000433292 -0.000113963 -0.000046301 16 1 -0.000095232 -0.000227253 -0.000139256 17 1 -0.000260494 0.000271483 -0.000242490 18 1 0.000521601 0.001598373 0.000576191 19 1 0.000199243 0.000094116 0.000305339 20 1 -0.000038977 0.000092582 0.000265037 21 1 -0.000058819 0.000325942 -0.000275255 22 1 -0.000358752 0.000072730 -0.000345521 23 1 0.000086621 -0.000081395 0.000031492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006173552 RMS 0.001635798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007314783 RMS 0.000855369 Search for a saddle point. Step number 41 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 11 12 18 19 20 21 22 24 26 27 28 29 30 31 33 34 35 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08546 0.00185 0.00407 0.00639 0.00925 Eigenvalues --- 0.01063 0.01219 0.01484 0.01767 0.02222 Eigenvalues --- 0.02482 0.02636 0.02978 0.03522 0.03548 Eigenvalues --- 0.03627 0.03679 0.03827 0.03988 0.04042 Eigenvalues --- 0.04192 0.04252 0.04361 0.04586 0.06107 Eigenvalues --- 0.06188 0.06433 0.06680 0.07109 0.07797 Eigenvalues --- 0.08411 0.09539 0.09776 0.11310 0.12311 Eigenvalues --- 0.13379 0.14012 0.16476 0.17041 0.22114 Eigenvalues --- 0.28665 0.29774 0.31790 0.32249 0.32876 Eigenvalues --- 0.32939 0.33118 0.33588 0.34498 0.34861 Eigenvalues --- 0.34925 0.35546 0.37675 0.38054 0.38710 Eigenvalues --- 0.40590 0.47448 0.49548 0.50422 0.57740 Eigenvalues --- 0.72332 1.22794 1.24445 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D58 1 -0.57542 -0.56207 0.14534 -0.13571 0.13067 D66 R7 D32 D5 D2 1 0.12190 0.11953 0.11615 -0.11479 -0.11240 RFO step: Lambda0=5.578410618D-06 Lambda=-5.65983368D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02475576 RMS(Int)= 0.00023389 Iteration 2 RMS(Cart)= 0.00029591 RMS(Int)= 0.00007900 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62013 0.00731 0.00000 0.01851 0.01854 2.63867 R2 2.64055 0.00177 0.00000 -0.00185 -0.00184 2.63871 R3 2.07782 0.00035 0.00000 -0.00008 -0.00008 2.07774 R4 4.10013 0.00129 0.00000 0.00332 0.00334 4.10347 R5 2.82219 -0.00110 0.00000 -0.00854 -0.00855 2.81363 R6 2.08279 0.00019 0.00000 0.00004 0.00004 2.08283 R7 2.62878 0.00234 0.00000 0.00815 0.00813 2.63691 R8 2.07766 0.00014 0.00000 -0.00001 -0.00001 2.07765 R9 2.81299 0.00150 0.00000 0.00394 0.00395 2.81693 R10 4.10662 0.00198 0.00000 -0.00430 -0.00432 4.10230 R11 2.08276 0.00025 0.00000 -0.00008 -0.00008 2.08268 R12 2.65645 0.00423 0.00000 0.01021 0.01019 2.66664 R13 2.81346 0.00003 0.00000 -0.00120 -0.00120 2.81226 R14 2.06490 0.00002 0.00000 -0.00048 -0.00048 2.06442 R15 2.86842 0.00302 0.00000 0.00843 0.00842 2.87683 R16 2.12925 -0.00008 0.00000 -0.00103 -0.00103 2.12822 R17 2.12373 0.00007 0.00000 0.00025 0.00025 2.12398 R18 2.81159 0.00064 0.00000 0.00090 0.00088 2.81247 R19 2.06493 0.00007 0.00000 -0.00024 -0.00024 2.06469 R20 2.12499 -0.00013 0.00000 -0.00094 -0.00094 2.12405 R21 2.12866 -0.00006 0.00000 -0.00040 -0.00040 2.12826 R22 2.66559 -0.00003 0.00000 -0.00182 -0.00181 2.66378 R23 2.30671 -0.00019 0.00000 -0.00023 -0.00023 2.30648 R24 2.66275 0.00044 0.00000 0.00055 0.00057 2.66332 R25 2.30676 -0.00029 0.00000 -0.00029 -0.00029 2.30648 A1 2.06084 -0.00057 0.00000 0.00146 0.00143 2.06227 A2 2.10784 0.00064 0.00000 -0.00022 -0.00024 2.10760 A3 2.10009 -0.00004 0.00000 0.00071 0.00068 2.10077 A4 1.60895 -0.00058 0.00000 0.00676 0.00671 1.61566 A5 2.08760 0.00007 0.00000 0.00111 0.00116 2.08876 A6 2.11284 -0.00003 0.00000 -0.00956 -0.00958 2.10326 A7 1.74881 0.00065 0.00000 -0.00558 -0.00569 1.74312 A8 1.70074 -0.00006 0.00000 -0.00069 -0.00053 1.70021 A9 2.01561 -0.00004 0.00000 0.00793 0.00791 2.02352 A10 2.06292 0.00002 0.00000 -0.00040 -0.00044 2.06247 A11 2.09814 0.00020 0.00000 0.00361 0.00362 2.10177 A12 2.10991 -0.00021 0.00000 -0.00338 -0.00335 2.10656 A13 2.09311 -0.00031 0.00000 -0.00797 -0.00791 2.08520 A14 1.62686 0.00023 0.00000 -0.00513 -0.00520 1.62165 A15 2.10090 -0.00022 0.00000 0.00271 0.00270 2.10361 A16 1.73062 -0.00018 0.00000 0.00921 0.00911 1.73973 A17 2.02321 0.00045 0.00000 0.00141 0.00131 2.02452 A18 1.69674 0.00013 0.00000 0.00620 0.00633 1.70308 A19 1.87343 0.00029 0.00000 0.00243 0.00211 1.87554 A20 1.71072 0.00017 0.00000 0.02171 0.02188 1.73260 A21 1.60016 -0.00080 0.00000 -0.02956 -0.02939 1.57076 A22 1.86819 -0.00016 0.00000 -0.00080 -0.00088 1.86731 A23 2.18903 0.00052 0.00000 0.00926 0.00918 2.19821 A24 2.10439 -0.00016 0.00000 -0.00366 -0.00354 2.10085 A25 1.97412 0.00111 0.00000 0.00938 0.00936 1.98348 A26 1.87096 -0.00023 0.00000 0.00133 0.00134 1.87230 A27 1.92728 -0.00010 0.00000 -0.00310 -0.00306 1.92422 A28 1.90968 -0.00033 0.00000 -0.00577 -0.00571 1.90397 A29 1.92639 -0.00071 0.00000 -0.00647 -0.00654 1.91985 A30 1.85039 0.00022 0.00000 0.00452 0.00449 1.85488 A31 1.87576 -0.00035 0.00000 0.00003 -0.00027 1.87549 A32 1.74745 0.00107 0.00000 -0.00438 -0.00427 1.74317 A33 1.55654 -0.00050 0.00000 0.00483 0.00497 1.56151 A34 1.86781 -0.00061 0.00000 -0.00095 -0.00090 1.86691 A35 2.19872 0.00072 0.00000 0.00106 0.00105 2.19977 A36 2.10060 -0.00016 0.00000 -0.00075 -0.00077 2.09983 A37 1.98793 -0.00038 0.00000 -0.00684 -0.00688 1.98105 A38 1.91755 0.00044 0.00000 0.00756 0.00755 1.92510 A39 1.86990 0.00003 0.00000 0.00315 0.00316 1.87306 A40 1.92432 -0.00018 0.00000 -0.00424 -0.00427 1.92006 A41 1.90494 0.00016 0.00000 -0.00019 -0.00012 1.90482 A42 1.85355 -0.00003 0.00000 0.00126 0.00123 1.85478 A43 1.90411 -0.00019 0.00000 -0.00103 -0.00109 1.90301 A44 2.35359 0.00018 0.00000 0.00032 0.00034 2.35393 A45 2.02547 0.00001 0.00000 0.00075 0.00077 2.02624 A46 1.88058 0.00130 0.00000 0.00400 0.00396 1.88453 A47 1.90372 -0.00033 0.00000 -0.00071 -0.00075 1.90298 A48 2.35115 0.00037 0.00000 0.00244 0.00245 2.35360 A49 2.02829 -0.00004 0.00000 -0.00170 -0.00168 2.02661 D1 1.20210 0.00031 0.00000 -0.00570 -0.00586 1.19624 D2 -0.59617 -0.00011 0.00000 -0.00340 -0.00343 -0.59960 D3 2.94816 -0.00013 0.00000 -0.00373 -0.00380 2.94436 D4 -1.75843 0.00011 0.00000 -0.01789 -0.01800 -1.77642 D5 2.72648 -0.00030 0.00000 -0.01559 -0.01556 2.71092 D6 -0.01238 -0.00032 0.00000 -0.01592 -0.01593 -0.02831 D7 0.00419 -0.00018 0.00000 -0.00253 -0.00256 0.00164 D8 -2.97162 -0.00022 0.00000 -0.00109 -0.00104 -2.97266 D9 2.96556 0.00008 0.00000 0.00950 0.00943 2.97499 D10 -0.01025 0.00005 0.00000 0.01095 0.01094 0.00069 D11 -1.08532 -0.00004 0.00000 0.03764 0.03763 -1.04769 D12 -3.01794 -0.00001 0.00000 0.02945 0.02937 -2.98857 D13 1.14992 0.00028 0.00000 0.03596 0.03607 1.18600 D14 1.01982 0.00000 0.00000 0.03951 0.03949 1.05931 D15 -0.91280 0.00003 0.00000 0.03131 0.03123 -0.88157 D16 -3.02812 0.00031 0.00000 0.03783 0.03794 -2.99018 D17 3.07360 0.00010 0.00000 0.04625 0.04623 3.11984 D18 1.14098 0.00013 0.00000 0.03806 0.03798 1.17896 D19 -0.97434 0.00042 0.00000 0.04457 0.04468 -0.92966 D20 0.56755 -0.00013 0.00000 0.00047 0.00052 0.56807 D21 2.73609 -0.00031 0.00000 -0.00427 -0.00432 2.73177 D22 -1.54080 -0.00011 0.00000 0.00277 0.00275 -1.53805 D23 -1.15062 0.00015 0.00000 -0.00444 -0.00428 -1.15490 D24 1.01792 -0.00003 0.00000 -0.00919 -0.00912 1.00880 D25 3.02422 0.00017 0.00000 -0.00214 -0.00205 3.02218 D26 -2.95515 -0.00011 0.00000 -0.00304 -0.00296 -2.95811 D27 -0.78661 -0.00030 0.00000 -0.00778 -0.00780 -0.79441 D28 1.21969 -0.00010 0.00000 -0.00074 -0.00073 1.21896 D29 0.59823 -0.00024 0.00000 0.00153 0.00155 0.59978 D30 -1.19050 -0.00011 0.00000 -0.00467 -0.00452 -1.19503 D31 -2.94098 -0.00037 0.00000 -0.00927 -0.00922 -2.95021 D32 -2.71032 -0.00017 0.00000 0.00077 0.00072 -2.70959 D33 1.78414 -0.00003 0.00000 -0.00544 -0.00535 1.77879 D34 0.03366 -0.00030 0.00000 -0.01003 -0.01004 0.02361 D35 -0.57506 -0.00040 0.00000 -0.00454 -0.00458 -0.57964 D36 1.53141 -0.00029 0.00000 -0.00508 -0.00502 1.52639 D37 -2.74365 -0.00021 0.00000 -0.00059 -0.00053 -2.74418 D38 1.15468 -0.00032 0.00000 -0.00703 -0.00726 1.14742 D39 -3.02203 -0.00021 0.00000 -0.00757 -0.00770 -3.02974 D40 -1.01391 -0.00013 0.00000 -0.00308 -0.00321 -1.01712 D41 2.94710 -0.00014 0.00000 0.00539 0.00529 2.95239 D42 -1.22961 -0.00003 0.00000 0.00485 0.00484 -1.22477 D43 0.77851 0.00005 0.00000 0.00934 0.00933 0.78785 D44 0.98642 0.00072 0.00000 0.03607 0.03604 1.02247 D45 2.93394 0.00038 0.00000 0.03326 0.03323 2.96717 D46 -1.24227 0.00022 0.00000 0.03306 0.03305 -1.20923 D47 -1.12557 0.00101 0.00000 0.04389 0.04386 -1.08171 D48 0.82194 0.00068 0.00000 0.04107 0.04105 0.86299 D49 2.92892 0.00052 0.00000 0.04087 0.04087 2.96978 D50 3.10123 0.00056 0.00000 0.03878 0.03873 3.13996 D51 -1.23444 0.00022 0.00000 0.03596 0.03592 -1.19852 D52 0.87253 0.00006 0.00000 0.03577 0.03574 0.90827 D53 0.05399 0.00037 0.00000 -0.03923 -0.03929 0.01470 D54 -1.81001 -0.00044 0.00000 -0.03391 -0.03399 -1.84399 D55 1.83641 -0.00023 0.00000 -0.03230 -0.03242 1.80398 D56 1.87593 0.00062 0.00000 -0.01427 -0.01426 1.86167 D57 0.01193 -0.00019 0.00000 -0.00895 -0.00895 0.00298 D58 -2.62484 0.00002 0.00000 -0.00733 -0.00738 -2.63223 D59 -1.77963 0.00093 0.00000 -0.00665 -0.00654 -1.78617 D60 2.63956 0.00012 0.00000 -0.00133 -0.00124 2.63832 D61 0.00278 0.00033 0.00000 0.00028 0.00033 0.00311 D62 1.91308 0.00066 0.00000 0.02775 0.02757 1.94065 D63 -1.22122 0.00024 0.00000 0.02134 0.02117 -1.20005 D64 -0.02380 0.00032 0.00000 0.01705 0.01706 -0.00675 D65 3.12508 -0.00010 0.00000 0.01064 0.01066 3.13574 D66 -2.68140 -0.00021 0.00000 0.00536 0.00541 -2.67599 D67 0.46749 -0.00063 0.00000 -0.00105 -0.00099 0.46650 D68 0.00543 0.00005 0.00000 0.00271 0.00269 0.00812 D69 -2.15946 -0.00010 0.00000 0.00112 0.00115 -2.15831 D70 2.09408 -0.00005 0.00000 0.00212 0.00215 2.09623 D71 -2.07890 -0.00014 0.00000 -0.00106 -0.00109 -2.08000 D72 2.03939 -0.00029 0.00000 -0.00264 -0.00264 2.03675 D73 0.00974 -0.00024 0.00000 -0.00164 -0.00163 0.00811 D74 2.17450 0.00020 0.00000 0.00059 0.00053 2.17503 D75 0.00961 0.00005 0.00000 -0.00100 -0.00102 0.00860 D76 -2.02003 0.00010 0.00000 0.00001 -0.00001 -2.02004 D77 -1.95009 0.00016 0.00000 0.00015 0.00040 -1.94970 D78 1.19792 0.00014 0.00000 -0.00727 -0.00708 1.19083 D79 0.00360 0.00001 0.00000 -0.00187 -0.00189 0.00171 D80 -3.13158 0.00000 0.00000 -0.00929 -0.00937 -3.14095 D81 2.67442 0.00013 0.00000 -0.00274 -0.00272 2.67170 D82 -0.46076 0.00012 0.00000 -0.01016 -0.01020 -0.47095 D83 -0.01850 0.00017 0.00000 0.01250 0.01256 -0.00594 D84 3.11803 0.00019 0.00000 0.01836 0.01846 3.13649 D85 0.02594 -0.00028 0.00000 -0.01806 -0.01813 0.00781 D86 -3.12143 0.00005 0.00000 -0.01296 -0.01306 -3.13449 Item Value Threshold Converged? Maximum Force 0.007315 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.115145 0.001800 NO RMS Displacement 0.024737 0.001200 NO Predicted change in Energy=-2.907610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867533 0.707817 -0.620880 2 6 0 1.240197 0.852151 0.618209 3 6 0 1.065101 0.515493 -1.747332 4 6 0 -0.318797 0.480281 -1.572107 5 6 0 0.577202 -1.215566 0.633139 6 6 0 -0.948112 1.339457 -0.529112 7 6 0 -0.246027 -1.404412 -0.497305 8 6 0 -0.076100 1.542939 0.702048 9 6 0 -1.649289 -1.472538 -0.006150 10 8 0 -1.653504 -1.323494 1.395555 11 6 0 -0.318440 -1.171582 1.820821 12 8 0 -0.149140 -1.037893 3.022141 13 8 0 -2.739904 -1.621455 -0.533490 14 1 0 2.958236 0.586484 -0.688158 15 1 0 1.827914 0.819811 1.550067 16 1 0 1.515927 0.240414 -2.711631 17 1 0 -0.978836 0.154454 -2.392365 18 1 0 1.613206 -1.546980 0.734612 19 1 0 -1.157413 2.340062 -1.001680 20 1 0 -1.945797 0.918322 -0.228186 21 1 0 0.039315 -1.909653 -1.423079 22 1 0 -0.629940 1.216207 1.623937 23 1 0 0.129997 2.642626 0.830881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396326 0.000000 3 C 1.396345 2.395784 0.000000 4 C 2.395130 2.714081 1.395392 0.000000 5 C 2.633804 2.171460 2.983497 2.922639 0.000000 6 C 2.887083 2.518434 2.493192 1.490657 3.194613 7 C 2.990639 2.923236 2.639632 2.170843 1.411124 8 C 2.495051 1.488911 2.890925 2.521889 2.835649 9 C 4.183286 3.760736 3.788390 2.834772 2.330662 10 O 4.537614 3.702864 4.544274 3.720492 2.359867 11 C 3.777900 2.823318 4.182359 3.773673 1.488186 12 O 4.515095 3.358782 5.160937 4.841565 2.503292 13 O 5.163490 4.825593 4.529683 3.370130 3.539627 14 H 1.099491 2.174588 2.170449 3.395820 3.265354 15 H 2.174194 1.102186 3.398136 3.804158 2.558867 16 H 2.171021 3.396776 1.099447 2.173077 3.766772 17 H 3.397969 3.804530 2.173499 1.102106 3.667681 18 H 2.643133 2.430744 3.273264 3.628136 1.092445 19 H 3.458256 3.253683 2.970626 2.118360 4.280656 20 H 3.839272 3.297169 3.396408 2.155257 3.414803 21 H 3.291969 3.638206 2.653057 2.421206 2.235869 22 H 3.396327 2.154400 3.837919 3.294403 2.890051 23 H 2.978275 2.117445 3.470777 3.263664 3.889053 6 7 8 9 10 6 C 0.000000 7 C 2.832446 0.000000 8 C 1.522355 3.186566 0.000000 9 C 2.944903 1.488294 3.474129 0.000000 10 O 3.360540 2.360182 3.344487 1.409613 0.000000 11 C 3.496282 2.330914 2.946016 2.280254 1.409370 12 O 4.347591 3.539806 3.471148 3.407332 2.233934 13 O 3.460858 2.503566 4.316920 1.220535 2.233889 14 H 3.981435 3.777220 3.471985 5.092543 5.409068 15 H 3.507041 3.666078 2.206200 4.446079 4.091198 16 H 3.470270 3.273098 3.985514 4.502491 5.418494 17 H 2.208368 2.560923 3.509732 2.964901 4.121632 18 H 4.060648 2.234880 3.521706 3.346362 3.340387 19 H 1.126206 3.886657 2.169639 3.971013 4.406187 20 H 1.123960 2.890802 2.179736 2.419386 2.783471 21 H 3.511539 1.092587 4.055845 2.247252 3.339747 22 H 2.179918 3.393332 1.123998 3.305390 2.747712 23 H 2.170288 4.275977 1.126225 4.560817 4.385184 11 12 13 14 15 11 C 0.000000 12 O 1.220535 0.000000 13 O 3.407147 4.437918 0.000000 14 H 4.485798 5.104969 6.112914 0.000000 15 H 2.940373 3.086554 5.582647 2.518277 0.000000 16 H 5.089377 6.105953 5.130590 2.508877 4.312204 17 H 4.466031 5.605976 3.116189 4.311788 4.885009 18 H 2.247672 2.932204 4.534666 2.895695 2.512522 19 H 4.582798 5.349611 4.291515 4.484630 4.211265 20 H 3.348794 4.197545 2.678485 4.936723 4.172863 21 H 3.345986 4.533813 2.932317 3.910360 4.414596 22 H 2.416058 2.695758 4.142314 4.314782 2.490710 23 H 3.966013 4.292524 5.317915 3.812366 2.592837 16 17 18 19 20 16 H 0.000000 17 H 2.516578 0.000000 18 H 3.883404 4.403583 0.000000 19 H 3.805154 2.596686 5.079383 0.000000 20 H 4.313999 2.490418 4.435222 1.800330 0.000000 21 H 2.909217 2.497336 2.695236 4.435066 3.655938 22 H 4.934984 4.168901 3.668488 2.904332 2.291414 23 H 4.498979 4.220169 4.445444 2.259923 2.898925 21 22 23 21 H 0.000000 22 H 4.416244 0.000000 23 H 5.080531 1.800309 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301501 -0.719357 -0.654137 2 6 0 1.357257 -1.360631 0.150161 3 6 0 2.313549 0.676836 -0.670822 4 6 0 1.382708 1.353147 0.118645 5 6 0 -0.294420 -0.707484 -1.099080 6 6 0 0.975155 0.774184 1.430423 7 6 0 -0.290394 0.703630 -1.102591 8 6 0 0.954964 -0.747956 1.446171 9 6 0 -1.421340 1.143301 -0.240808 10 8 0 -2.082211 0.006054 0.266072 11 6 0 -1.430195 -1.136934 -0.238681 12 8 0 -1.891038 -2.213803 0.104369 13 8 0 -1.872901 2.224077 0.102295 14 1 0 2.906973 -1.289045 -1.373679 15 1 0 1.186434 -2.445429 0.056090 16 1 0 2.927736 1.219567 -1.403626 17 1 0 1.234273 2.439056 0.002856 18 1 0 0.061381 -1.351839 -1.906328 19 1 0 1.710430 1.140772 2.200698 20 1 0 -0.028951 1.175140 1.737491 21 1 0 0.066196 1.343383 -1.913334 22 1 0 -0.061940 -1.115987 1.752493 23 1 0 1.673953 -1.118669 2.229759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196839 0.8809783 0.6753098 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 470.5183898479 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.011610 -0.000929 -0.006936 Ang= -1.55 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) = -0.503976709897E-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 -0.000810589 0.000142655 0.001410302 2 6 0.000964339 -0.001325134 -0.001838721 3 6 -0.000804095 -0.000099963 0.000079096 4 6 0.000871534 0.000250200 0.001355657 5 6 -0.000556573 0.000166437 -0.000435869 6 6 -0.000151759 -0.000132324 -0.000462418 7 6 0.000395363 0.000506667 0.000226811 8 6 -0.000297030 0.000131143 -0.000392608 9 6 0.000318010 0.000170254 0.000073485 10 8 -0.000382228 0.000270368 0.000107106 11 6 0.000074789 0.000007347 -0.000341972 12 8 0.000004843 -0.000158767 0.000079313 13 8 0.000011182 -0.000222840 0.000033097 14 1 -0.000032938 0.000007396 0.000114249 15 1 0.000073139 0.000139978 -0.000082163 16 1 0.000073288 -0.000007681 0.000004967 17 1 -0.000008723 0.000075701 0.000136047 18 1 0.000104170 0.000185714 -0.000086202 19 1 -0.000022671 -0.000022330 -0.000049872 20 1 0.000015815 -0.000078115 -0.000032032 21 1 0.000166562 0.000024230 0.000065415 22 1 0.000025657 -0.000039695 0.000034983 23 1 -0.000032084 0.000008757 0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838721 RMS 0.000455394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001902333 RMS 0.000226101 Search for a saddle point. Step number 42 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 8 9 11 12 18 19 20 21 24 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.08531 0.00035 0.00345 0.00773 0.00886 Eigenvalues --- 0.01077 0.01229 0.01487 0.01757 0.02220 Eigenvalues --- 0.02548 0.02645 0.02941 0.03516 0.03547 Eigenvalues --- 0.03633 0.03684 0.03832 0.03977 0.04060 Eigenvalues --- 0.04204 0.04245 0.04348 0.04577 0.06104 Eigenvalues --- 0.06203 0.06432 0.06730 0.07156 0.07837 Eigenvalues --- 0.08517 0.09571 0.09800 0.11330 0.12302 Eigenvalues --- 0.13429 0.14029 0.16507 0.17042 0.22120 Eigenvalues --- 0.28684 0.29830 0.31813 0.32288 0.32876 Eigenvalues --- 0.32939 0.33122 0.33657 0.34504 0.34871 Eigenvalues --- 0.34931 0.35550 0.37794 0.38117 0.38786 Eigenvalues --- 0.40600 0.47629 0.49698 0.50562 0.57818 Eigenvalues --- 0.72421 1.22798 1.24447 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D58 1 0.57297 0.56002 -0.14735 0.13686 -0.13214 D66 R7 D32 D5 D2 1 -0.12342 -0.12194 -0.11533 0.11525 0.11307 RFO step: Lambda0=6.144064921D-07 Lambda=-1.38282112D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05861472 RMS(Int)= 0.00118099 Iteration 2 RMS(Cart)= 0.00156119 RMS(Int)= 0.00043837 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00043837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63867 -0.00190 0.00000 -0.01417 -0.01416 2.62452 R2 2.63871 -0.00021 0.00000 0.00281 0.00291 2.64162 R3 2.07774 -0.00004 0.00000 -0.00005 -0.00005 2.07769 R4 4.10347 -0.00060 0.00000 0.00259 0.00249 4.10595 R5 2.81363 0.00037 0.00000 0.00584 0.00594 2.81957 R6 2.08283 -0.00003 0.00000 0.00006 0.00006 2.08290 R7 2.63691 -0.00079 0.00000 -0.00789 -0.00780 2.62911 R8 2.07765 0.00003 0.00000 0.00033 0.00033 2.07798 R9 2.81693 -0.00079 0.00000 -0.00577 -0.00576 2.81117 R10 4.10230 -0.00051 0.00000 -0.00815 -0.00820 4.09410 R11 2.08268 -0.00012 0.00000 0.00115 0.00115 2.08382 R12 2.66664 -0.00096 0.00000 -0.00710 -0.00741 2.65923 R13 2.81226 -0.00002 0.00000 0.00070 0.00064 2.81290 R14 2.06442 0.00003 0.00000 0.00094 0.00094 2.06536 R15 2.87683 -0.00033 0.00000 -0.00329 -0.00316 2.87368 R16 2.12822 0.00001 0.00000 -0.00018 -0.00018 2.12804 R17 2.12398 0.00001 0.00000 0.00076 0.00076 2.12474 R18 2.81247 -0.00007 0.00000 -0.00103 -0.00101 2.81146 R19 2.06469 -0.00002 0.00000 0.00018 0.00018 2.06487 R20 2.12405 0.00003 0.00000 -0.00004 -0.00004 2.12401 R21 2.12826 0.00000 0.00000 -0.00014 -0.00014 2.12812 R22 2.66378 -0.00008 0.00000 -0.00037 -0.00028 2.66350 R23 2.30648 0.00000 0.00000 0.00006 0.00006 2.30654 R24 2.66332 0.00005 0.00000 0.00159 0.00163 2.66495 R25 2.30648 0.00006 0.00000 0.00015 0.00015 2.30663 A1 2.06227 0.00002 0.00000 -0.00163 -0.00188 2.06039 A2 2.10760 -0.00014 0.00000 0.00090 0.00100 2.10860 A3 2.10077 0.00012 0.00000 0.00203 0.00209 2.10286 A4 1.61566 0.00008 0.00000 0.02019 0.01982 1.63548 A5 2.08876 0.00005 0.00000 -0.00143 -0.00131 2.08745 A6 2.10326 -0.00008 0.00000 -0.00189 -0.00194 2.10132 A7 1.74312 -0.00004 0.00000 -0.01381 -0.01436 1.72876 A8 1.70021 0.00002 0.00000 -0.00032 0.00041 1.70062 A9 2.02352 0.00000 0.00000 0.00070 0.00069 2.02421 A10 2.06247 0.00000 0.00000 -0.00365 -0.00382 2.05865 A11 2.10177 -0.00008 0.00000 -0.00173 -0.00171 2.10006 A12 2.10656 0.00008 0.00000 0.00476 0.00485 2.11141 A13 2.08520 0.00030 0.00000 0.01364 0.01378 2.09898 A14 1.62165 -0.00021 0.00000 -0.01626 -0.01667 1.60499 A15 2.10361 -0.00005 0.00000 -0.00084 -0.00094 2.10267 A16 1.73973 0.00027 0.00000 0.01399 0.01343 1.75316 A17 2.02452 -0.00025 0.00000 -0.01072 -0.01068 2.01384 A18 1.70308 -0.00003 0.00000 -0.00208 -0.00132 1.70175 A19 1.87554 -0.00006 0.00000 0.00018 -0.00190 1.87364 A20 1.73260 0.00015 0.00000 0.04066 0.04138 1.77398 A21 1.57076 -0.00011 0.00000 -0.03088 -0.02995 1.54081 A22 1.86731 0.00001 0.00000 -0.00197 -0.00189 1.86542 A23 2.19821 -0.00002 0.00000 0.00277 0.00271 2.20093 A24 2.10085 0.00004 0.00000 -0.00295 -0.00285 2.09800 A25 1.98348 -0.00038 0.00000 -0.00573 -0.00620 1.97728 A26 1.87230 0.00009 0.00000 0.00177 0.00199 1.87429 A27 1.92422 0.00006 0.00000 -0.00230 -0.00222 1.92200 A28 1.90397 0.00011 0.00000 0.00399 0.00434 1.90831 A29 1.91985 0.00018 0.00000 0.00263 0.00254 1.92239 A30 1.85488 -0.00005 0.00000 0.00008 0.00000 1.85489 A31 1.87549 0.00003 0.00000 -0.00188 -0.00392 1.87157 A32 1.74317 -0.00011 0.00000 -0.03493 -0.03394 1.70923 A33 1.56151 0.00010 0.00000 0.02346 0.02422 1.58573 A34 1.86691 0.00010 0.00000 0.00334 0.00327 1.87018 A35 2.19977 -0.00016 0.00000 -0.00694 -0.00679 2.19298 A36 2.09983 0.00004 0.00000 0.00829 0.00833 2.10816 A37 1.98105 0.00002 0.00000 -0.00052 -0.00095 1.98010 A38 1.92510 -0.00006 0.00000 -0.00291 -0.00268 1.92242 A39 1.87306 0.00003 0.00000 -0.00078 -0.00073 1.87233 A40 1.92006 0.00003 0.00000 0.00232 0.00213 1.92219 A41 1.90482 -0.00003 0.00000 0.00094 0.00140 1.90622 A42 1.85478 0.00000 0.00000 0.00100 0.00093 1.85571 A43 1.90301 0.00015 0.00000 -0.00016 -0.00022 1.90280 A44 2.35393 -0.00006 0.00000 -0.00027 -0.00025 2.35368 A45 2.02624 -0.00009 0.00000 0.00043 0.00044 2.02668 A46 1.88453 -0.00041 0.00000 -0.00294 -0.00299 1.88154 A47 1.90298 0.00014 0.00000 0.00188 0.00170 1.90468 A48 2.35360 -0.00005 0.00000 -0.00002 0.00007 2.35366 A49 2.02661 -0.00009 0.00000 -0.00186 -0.00177 2.02484 D1 1.19624 0.00004 0.00000 -0.00577 -0.00667 1.18957 D2 -0.59960 0.00003 0.00000 -0.00145 -0.00150 -0.60110 D3 2.94436 0.00010 0.00000 0.00581 0.00554 2.94990 D4 -1.77642 0.00002 0.00000 -0.01459 -0.01517 -1.79159 D5 2.71092 0.00001 0.00000 -0.01027 -0.01000 2.70092 D6 -0.02831 0.00008 0.00000 -0.00300 -0.00296 -0.03127 D7 0.00164 0.00005 0.00000 -0.01228 -0.01227 -0.01064 D8 -2.97266 0.00006 0.00000 -0.00857 -0.00823 -2.98089 D9 2.97499 0.00005 0.00000 -0.00361 -0.00391 2.97108 D10 0.00069 0.00005 0.00000 0.00010 0.00013 0.00082 D11 -1.04769 0.00001 0.00000 0.08683 0.08689 -0.96080 D12 -2.98857 -0.00005 0.00000 0.07262 0.07259 -2.91598 D13 1.18600 -0.00008 0.00000 0.07753 0.07785 1.26385 D14 1.05931 0.00007 0.00000 0.08784 0.08769 1.14701 D15 -0.88157 0.00002 0.00000 0.07364 0.07339 -0.80818 D16 -2.99018 -0.00002 0.00000 0.07855 0.07866 -2.91153 D17 3.11984 0.00007 0.00000 0.08517 0.08513 -3.07822 D18 1.17896 0.00001 0.00000 0.07097 0.07083 1.24978 D19 -0.92966 -0.00002 0.00000 0.07588 0.07609 -0.85357 D20 0.56807 0.00005 0.00000 0.03447 0.03466 0.60273 D21 2.73177 0.00006 0.00000 0.03490 0.03469 2.76646 D22 -1.53805 0.00005 0.00000 0.03414 0.03400 -1.50404 D23 -1.15490 -0.00003 0.00000 0.01934 0.02028 -1.13462 D24 1.00880 -0.00003 0.00000 0.01977 0.02032 1.02912 D25 3.02218 -0.00003 0.00000 0.01901 0.01963 3.04180 D26 -2.95811 -0.00003 0.00000 0.02697 0.02735 -2.93076 D27 -0.79441 -0.00003 0.00000 0.02740 0.02739 -0.76702 D28 1.21896 -0.00003 0.00000 0.02664 0.02670 1.24566 D29 0.59978 0.00016 0.00000 0.00025 0.00028 0.60005 D30 -1.19503 -0.00008 0.00000 -0.00888 -0.00784 -1.20287 D31 -2.95021 0.00009 0.00000 0.00360 0.00395 -2.94625 D32 -2.70959 0.00013 0.00000 -0.00413 -0.00446 -2.71405 D33 1.77879 -0.00010 0.00000 -0.01326 -0.01257 1.76622 D34 0.02361 0.00007 0.00000 -0.00078 -0.00078 0.02283 D35 -0.57964 0.00005 0.00000 0.03294 0.03284 -0.54680 D36 1.52639 0.00001 0.00000 0.03562 0.03581 1.56220 D37 -2.74418 0.00004 0.00000 0.03551 0.03577 -2.70841 D38 1.14742 0.00003 0.00000 0.02573 0.02497 1.17239 D39 -3.02974 0.00000 0.00000 0.02841 0.02794 -3.00180 D40 -1.01712 0.00003 0.00000 0.02830 0.02789 -0.98923 D41 2.95239 0.00007 0.00000 0.02780 0.02748 2.97987 D42 -1.22477 0.00003 0.00000 0.03048 0.03045 -1.19432 D43 0.78785 0.00006 0.00000 0.03037 0.03041 0.81825 D44 1.02247 0.00005 0.00000 0.09190 0.09186 1.11432 D45 2.96717 0.00013 0.00000 0.08078 0.08086 3.04803 D46 -1.20923 0.00018 0.00000 0.09061 0.09049 -1.11873 D47 -1.08171 -0.00025 0.00000 0.07937 0.07948 -1.00223 D48 0.86299 -0.00017 0.00000 0.06824 0.06848 0.93147 D49 2.96978 -0.00012 0.00000 0.07808 0.07811 3.04790 D50 3.13996 -0.00004 0.00000 0.08771 0.08772 -3.05550 D51 -1.19852 0.00004 0.00000 0.07659 0.07673 -1.12180 D52 0.90827 0.00009 0.00000 0.08643 0.08636 0.99463 D53 0.01470 -0.00023 0.00000 -0.10275 -0.10246 -0.08777 D54 -1.84399 -0.00016 0.00000 -0.06404 -0.06410 -1.90809 D55 1.80398 -0.00015 0.00000 -0.07649 -0.07683 1.72715 D56 1.86167 -0.00008 0.00000 -0.05777 -0.05740 1.80427 D57 0.00298 -0.00002 0.00000 -0.01906 -0.01903 -0.01605 D58 -2.63223 0.00000 0.00000 -0.03151 -0.03177 -2.66399 D59 -1.78617 -0.00001 0.00000 -0.06320 -0.06254 -1.84871 D60 2.63832 0.00005 0.00000 -0.02449 -0.02417 2.61415 D61 0.00311 0.00007 0.00000 -0.03694 -0.03691 -0.03379 D62 1.94065 -0.00005 0.00000 0.03770 0.03634 1.97699 D63 -1.20005 -0.00006 0.00000 0.03568 0.03454 -1.16551 D64 -0.00675 -0.00004 0.00000 0.02211 0.02235 0.01560 D65 3.13574 -0.00005 0.00000 0.02009 0.02055 -3.12690 D66 -2.67599 -0.00008 0.00000 0.02520 0.02521 -2.65078 D67 0.46650 -0.00009 0.00000 0.02318 0.02341 0.48990 D68 0.00812 -0.00002 0.00000 -0.04734 -0.04720 -0.03907 D69 -2.15831 0.00002 0.00000 -0.04493 -0.04462 -2.20293 D70 2.09623 0.00001 0.00000 -0.04800 -0.04777 2.04846 D71 -2.08000 0.00003 0.00000 -0.04867 -0.04874 -2.12873 D72 2.03675 0.00007 0.00000 -0.04627 -0.04616 1.99059 D73 0.00811 0.00006 0.00000 -0.04934 -0.04931 -0.04120 D74 2.17503 -0.00008 0.00000 -0.05256 -0.05271 2.12233 D75 0.00860 -0.00004 0.00000 -0.05015 -0.05013 -0.04153 D76 -2.02004 -0.00005 0.00000 -0.05322 -0.05328 -2.07332 D77 -1.94970 0.00005 0.00000 0.02503 0.02641 -1.92329 D78 1.19083 0.00010 0.00000 0.01887 0.01999 1.21082 D79 0.00171 0.00007 0.00000 0.01010 0.00984 0.01155 D80 -3.14095 0.00012 0.00000 0.00394 0.00342 -3.13753 D81 2.67170 -0.00002 0.00000 0.01651 0.01666 2.68837 D82 -0.47095 0.00004 0.00000 0.01035 0.01024 -0.46071 D83 -0.00594 -0.00009 0.00000 0.00381 0.00424 -0.00170 D84 3.13649 -0.00013 0.00000 0.00867 0.00931 -3.13739 D85 0.00781 0.00008 0.00000 -0.01573 -0.01614 -0.00833 D86 -3.13449 0.00009 0.00000 -0.01414 -0.01472 3.13398 Item Value Threshold Converged? Maximum Force 0.001902 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.259715 0.001800 NO RMS Displacement 0.058629 0.001200 NO Predicted change in Energy=-8.447644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868570 0.696894 -0.650664 2 6 0 1.278250 0.849733 0.597144 3 6 0 1.032101 0.514818 -1.755767 4 6 0 -0.341389 0.484884 -1.536121 5 6 0 0.557329 -1.198889 0.663333 6 6 0 -0.949541 1.331651 -0.474936 7 6 0 -0.208982 -1.411841 -0.497545 8 6 0 -0.027751 1.561984 0.712387 9 6 0 -1.631072 -1.512710 -0.072197 10 8 0 -1.705538 -1.345515 1.325334 11 6 0 -0.394980 -1.145415 1.806114 12 8 0 -0.286576 -0.974528 3.009834 13 8 0 -2.691439 -1.693481 -0.649026 14 1 0 2.956235 0.568504 -0.747237 15 1 0 1.891558 0.814811 1.512308 16 1 0 1.455062 0.240349 -2.732976 17 1 0 -1.028796 0.163312 -2.336145 18 1 0 1.589231 -1.522137 0.822129 19 1 0 -1.209671 2.322393 -0.942786 20 1 0 -1.920356 0.881509 -0.129856 21 1 0 0.138669 -1.905021 -1.408517 22 1 0 -0.545256 1.269683 1.666366 23 1 0 0.197670 2.661959 0.798761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388835 0.000000 3 C 1.397887 2.389341 0.000000 4 C 2.390168 2.703177 1.391264 0.000000 5 C 2.653287 2.172777 3.002373 2.912110 0.000000 6 C 2.894054 2.518859 2.496927 1.487608 3.157522 7 C 2.964191 2.919746 2.614464 2.166503 1.407203 8 C 2.490446 1.492053 2.882989 2.512827 2.822614 9 C 4.179052 3.807009 3.746701 2.792264 2.329934 10 O 4.566207 3.775231 4.522022 3.660490 2.362268 11 C 3.814907 2.870875 4.180900 3.719043 1.488523 12 O 4.564817 3.405537 5.164108 4.774788 2.503713 13 O 5.148551 4.876403 4.468355 3.324897 3.538559 14 H 1.099466 2.168429 2.173088 3.391705 3.296686 15 H 2.166306 1.102221 3.392489 3.793129 2.560451 16 H 2.171508 3.390031 1.099621 2.172440 3.796346 17 H 3.394155 3.794446 2.169721 1.102713 3.656262 18 H 2.677919 2.402727 3.332436 3.649215 1.092944 19 H 3.493301 3.275647 2.992291 2.117168 4.254567 20 H 3.829006 3.280339 3.390435 2.151285 3.331085 21 H 3.215099 3.593048 2.602772 2.440980 2.228556 22 H 3.394595 2.155173 3.843029 3.303543 2.883681 23 H 2.958753 2.119544 3.439782 3.237578 3.879928 6 7 8 9 10 6 C 0.000000 7 C 2.841775 0.000000 8 C 1.520685 3.215652 0.000000 9 C 2.952470 1.487762 3.555272 0.000000 10 O 3.313567 2.359442 3.412364 1.409466 0.000000 11 C 3.412709 2.326461 2.942976 2.278351 1.410231 12 O 4.231029 3.535389 3.432077 3.405324 2.233523 13 O 3.495131 2.502970 4.421168 1.220568 2.234095 14 H 3.988938 3.742020 3.467229 5.082374 5.448958 15 H 3.505439 3.661933 2.209500 4.509649 4.200127 16 H 3.474450 3.239741 3.976931 4.435897 5.382772 17 H 2.198954 2.556101 3.500275 2.880494 4.017582 18 H 4.033838 2.233221 3.484032 3.342194 3.337650 19 H 1.126109 3.891545 2.171348 3.955189 4.340945 20 H 1.124362 2.885039 2.180452 2.412322 2.668963 21 H 3.540031 1.092684 4.067684 2.252031 3.344860 22 H 2.180014 3.462104 1.123979 3.455910 2.881288 23 H 2.169819 4.294371 1.126152 4.640122 4.467586 11 12 13 14 15 11 C 0.000000 12 O 1.220613 0.000000 13 O 3.406143 4.437062 0.000000 14 H 4.548380 5.197341 6.084607 0.000000 15 H 3.026064 3.191956 5.653914 2.509930 0.000000 16 H 5.093754 6.122834 5.027525 2.510850 4.306155 17 H 4.390079 5.515892 3.009722 4.309209 4.874783 18 H 2.246606 2.933357 4.529656 2.949982 2.455418 19 H 4.499541 5.229245 4.290591 4.524284 4.232955 20 H 3.191108 3.996469 2.737641 4.925472 4.151125 21 H 3.345988 4.535249 2.937871 3.807138 4.359051 22 H 2.423801 2.628366 4.329836 4.310171 2.483688 23 H 3.982724 4.283384 5.423365 3.792406 2.605832 16 17 18 19 20 16 H 0.000000 17 H 2.516537 0.000000 18 H 3.970280 4.435031 0.000000 19 H 3.826290 2.576005 5.072395 0.000000 20 H 4.310541 2.485639 4.359013 1.800576 0.000000 21 H 2.844238 2.549797 2.688217 4.461609 3.693143 22 H 4.941155 4.180666 3.614282 2.890903 2.295211 23 H 4.463003 4.192266 4.409496 2.264707 2.918624 21 22 23 21 H 0.000000 22 H 4.472294 0.000000 23 H 5.072757 1.800864 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342036 -0.561884 -0.708110 2 6 0 1.453278 -1.322493 0.040519 3 6 0 2.262805 0.830121 -0.607453 4 6 0 1.289104 1.369218 0.227350 5 6 0 -0.277511 -0.689171 -1.110235 6 6 0 0.906505 0.668879 1.482785 7 6 0 -0.304752 0.717584 -1.087462 8 6 0 1.027101 -0.844051 1.387994 9 6 0 -1.453769 1.120424 -0.232526 10 8 0 -2.090015 -0.037843 0.257577 11 6 0 -1.398124 -1.157184 -0.249486 12 8 0 -1.823345 -2.249197 0.091970 13 8 0 -1.932026 2.186442 0.120550 14 1 0 2.981689 -1.030531 -1.469713 15 1 0 1.356316 -2.405458 -0.140245 16 1 0 2.839866 1.469911 -1.290708 17 1 0 1.065172 2.448635 0.201110 18 1 0 0.081959 -1.313124 -1.932422 19 1 0 1.584350 1.046598 2.298858 20 1 0 -0.138334 0.956003 1.782888 21 1 0 0.059223 1.374508 -1.881144 22 1 0 0.056447 -1.328690 1.681737 23 1 0 1.796356 -1.201728 2.128623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222780 0.8813673 0.6758852 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 470.7126277981 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999593 -0.022498 0.000253 -0.017549 Ang= -3.27 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) = -0.501381912848E-01 A.U. after 15 cycles NFock= 14 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 0.002507589 -0.000124526 -0.003929045 2 6 -0.003095343 0.002687672 0.005193708 3 6 0.002819938 0.000327909 -0.000379654 4 6 -0.002803535 -0.000555075 -0.003612959 5 6 0.001505010 -0.000873892 0.001384667 6 6 -0.000183166 0.000336199 0.000868692 7 6 -0.001034113 -0.001664930 -0.000904137 8 6 0.001303079 -0.000324991 0.001387411 9 6 -0.000874227 0.000166940 -0.000085910 10 8 0.000699431 0.000590870 -0.000310597 11 6 0.000008522 0.000155497 0.001064588 12 8 0.000038405 -0.000380172 -0.000112912 13 8 0.000135698 -0.000395656 -0.000004852 14 1 0.000035830 -0.000375851 -0.000277485 15 1 -0.000329435 0.000262332 0.000285144 16 1 -0.000182946 -0.000040355 -0.000001740 17 1 0.000091176 -0.000299815 -0.000445941 18 1 -0.000039506 0.000018604 -0.000093332 19 1 0.000090211 0.000070624 0.000165232 20 1 -0.000008123 0.000270421 0.000193759 21 1 -0.000684100 0.000110154 -0.000312200 22 1 -0.000053734 0.000097943 -0.000094915 23 1 0.000053341 -0.000059900 0.000022478 ------------------------------------------------------------------- Cartesian Forces: Max 0.005193708 RMS 0.001285278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005434641 RMS 0.000652038 Search for a saddle point. Step number 43 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 11 12 17 19 20 21 27 28 31 32 33 34 35 36 37 38 39 40 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08485 0.00132 0.00383 0.00447 0.00892 Eigenvalues --- 0.01071 0.01226 0.01471 0.01768 0.02228 Eigenvalues --- 0.02590 0.02660 0.02924 0.03531 0.03557 Eigenvalues --- 0.03640 0.03683 0.03827 0.03969 0.04046 Eigenvalues --- 0.04193 0.04260 0.04369 0.04600 0.06107 Eigenvalues --- 0.06208 0.06441 0.06751 0.07201 0.07946 Eigenvalues --- 0.08488 0.09583 0.09807 0.11459 0.12353 Eigenvalues --- 0.13507 0.14073 0.16538 0.17044 0.22168 Eigenvalues --- 0.28744 0.30065 0.31830 0.32367 0.32883 Eigenvalues --- 0.32940 0.33124 0.33905 0.34537 0.34882 Eigenvalues --- 0.34952 0.35553 0.37946 0.38187 0.38838 Eigenvalues --- 0.40616 0.47817 0.49858 0.50685 0.58226 Eigenvalues --- 0.72497 1.22802 1.24447 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D58 1 0.57322 0.56164 -0.14729 0.13635 -0.12982 R7 D66 D32 D5 R1 1 -0.12010 -0.11714 -0.11629 0.11442 -0.11412 RFO step: Lambda0=1.114179484D-06 Lambda=-5.14058967D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04504659 RMS(Int)= 0.00072640 Iteration 2 RMS(Cart)= 0.00095378 RMS(Int)= 0.00025706 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00025706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62452 0.00543 0.00000 0.00874 0.00873 2.63325 R2 2.64162 0.00064 0.00000 -0.00219 -0.00213 2.63949 R3 2.07769 0.00010 0.00000 0.00003 0.00003 2.07772 R4 4.10595 0.00129 0.00000 -0.00365 -0.00370 4.10225 R5 2.81957 -0.00115 0.00000 -0.00346 -0.00340 2.81617 R6 2.08290 0.00005 0.00000 0.00017 0.00017 2.08306 R7 2.62911 0.00275 0.00000 0.00488 0.00495 2.63406 R8 2.07798 -0.00006 0.00000 -0.00020 -0.00020 2.07778 R9 2.81117 0.00240 0.00000 0.00306 0.00305 2.81422 R10 4.09410 0.00128 0.00000 0.00564 0.00561 4.09970 R11 2.08382 0.00035 0.00000 -0.00066 -0.00066 2.08317 R12 2.65923 0.00276 0.00000 0.00503 0.00486 2.66409 R13 2.81290 0.00015 0.00000 -0.00050 -0.00056 2.81234 R14 2.06536 -0.00006 0.00000 -0.00068 -0.00068 2.06469 R15 2.87368 0.00140 0.00000 0.00219 0.00226 2.87594 R16 2.12804 -0.00003 0.00000 0.00009 0.00009 2.12813 R17 2.12474 -0.00004 0.00000 -0.00057 -0.00057 2.12416 R18 2.81146 0.00025 0.00000 0.00067 0.00071 2.81218 R19 2.06487 -0.00001 0.00000 -0.00016 -0.00016 2.06471 R20 2.12401 -0.00008 0.00000 0.00002 0.00002 2.12403 R21 2.12812 -0.00005 0.00000 0.00001 0.00001 2.12813 R22 2.66350 0.00027 0.00000 0.00014 0.00020 2.66371 R23 2.30654 -0.00006 0.00000 -0.00008 -0.00008 2.30646 R24 2.66495 -0.00001 0.00000 -0.00106 -0.00106 2.66389 R25 2.30663 -0.00016 0.00000 -0.00012 -0.00012 2.30650 A1 2.06039 0.00000 0.00000 0.00079 0.00063 2.06102 A2 2.10860 0.00034 0.00000 -0.00072 -0.00065 2.10796 A3 2.10286 -0.00035 0.00000 -0.00099 -0.00095 2.10191 A4 1.63548 -0.00035 0.00000 -0.01494 -0.01516 1.62032 A5 2.08745 0.00000 0.00000 0.00137 0.00145 2.08890 A6 2.10132 0.00017 0.00000 0.00078 0.00077 2.10209 A7 1.72876 0.00023 0.00000 0.01274 0.01241 1.74118 A8 1.70062 0.00010 0.00000 0.00049 0.00092 1.70153 A9 2.02421 -0.00016 0.00000 -0.00126 -0.00129 2.02292 A10 2.05865 -0.00010 0.00000 0.00246 0.00238 2.06103 A11 2.10006 0.00027 0.00000 0.00102 0.00102 2.10108 A12 2.11141 -0.00017 0.00000 -0.00301 -0.00296 2.10845 A13 2.09898 -0.00077 0.00000 -0.00832 -0.00824 2.09074 A14 1.60499 0.00045 0.00000 0.01279 0.01256 1.61754 A15 2.10267 0.00013 0.00000 -0.00104 -0.00110 2.10157 A16 1.75316 -0.00070 0.00000 -0.00913 -0.00945 1.74371 A17 2.01384 0.00068 0.00000 0.00737 0.00739 2.02122 A18 1.70175 0.00010 0.00000 0.00070 0.00115 1.70290 A19 1.87364 0.00028 0.00000 0.00270 0.00148 1.87512 A20 1.77398 -0.00039 0.00000 -0.03293 -0.03247 1.74151 A21 1.54081 0.00019 0.00000 0.02005 0.02057 1.56138 A22 1.86542 -0.00003 0.00000 0.00148 0.00150 1.86692 A23 2.20093 0.00004 0.00000 -0.00118 -0.00121 2.19972 A24 2.09800 -0.00007 0.00000 0.00289 0.00295 2.10095 A25 1.97728 0.00094 0.00000 0.00328 0.00300 1.98028 A26 1.87429 -0.00022 0.00000 -0.00094 -0.00082 1.87347 A27 1.92200 -0.00004 0.00000 0.00185 0.00191 1.92392 A28 1.90831 -0.00028 0.00000 -0.00307 -0.00286 1.90545 A29 1.92239 -0.00056 0.00000 -0.00170 -0.00175 1.92064 A30 1.85489 0.00012 0.00000 0.00036 0.00032 1.85520 A31 1.87157 -0.00005 0.00000 0.00413 0.00293 1.87450 A32 1.70923 0.00043 0.00000 0.02578 0.02636 1.73559 A33 1.58573 -0.00036 0.00000 -0.01989 -0.01944 1.56629 A34 1.87018 -0.00037 0.00000 -0.00255 -0.00262 1.86756 A35 2.19298 0.00047 0.00000 0.00534 0.00545 2.19842 A36 2.10816 -0.00009 0.00000 -0.00616 -0.00613 2.10203 A37 1.98010 -0.00003 0.00000 0.00112 0.00091 1.98101 A38 1.92242 0.00012 0.00000 0.00166 0.00177 1.92420 A39 1.87233 -0.00007 0.00000 0.00061 0.00063 1.87296 A40 1.92219 -0.00004 0.00000 -0.00194 -0.00206 1.92013 A41 1.90622 0.00004 0.00000 -0.00119 -0.00094 1.90528 A42 1.85571 -0.00002 0.00000 -0.00032 -0.00035 1.85536 A43 1.90280 -0.00026 0.00000 0.00061 0.00051 1.90331 A44 2.35368 0.00003 0.00000 -0.00013 -0.00012 2.35356 A45 2.02668 0.00024 0.00000 -0.00040 -0.00039 2.02630 A46 1.88154 0.00101 0.00000 0.00165 0.00150 1.88305 A47 1.90468 -0.00034 0.00000 -0.00084 -0.00107 1.90361 A48 2.35366 0.00015 0.00000 -0.00033 -0.00022 2.35344 A49 2.02484 0.00019 0.00000 0.00117 0.00128 2.02612 D1 1.18957 -0.00003 0.00000 0.00696 0.00642 1.19599 D2 -0.60110 -0.00010 0.00000 0.00076 0.00072 -0.60038 D3 2.94990 -0.00009 0.00000 -0.00143 -0.00159 2.94831 D4 -1.79159 0.00010 0.00000 0.01348 0.01313 -1.77846 D5 2.70092 0.00004 0.00000 0.00727 0.00743 2.70836 D6 -0.03127 0.00004 0.00000 0.00509 0.00512 -0.02614 D7 -0.01064 -0.00015 0.00000 0.00901 0.00902 -0.00162 D8 -2.98089 -0.00013 0.00000 0.00621 0.00641 -2.97448 D9 2.97108 -0.00021 0.00000 0.00254 0.00236 2.97343 D10 0.00082 -0.00019 0.00000 -0.00026 -0.00025 0.00058 D11 -0.96080 -0.00022 0.00000 -0.06778 -0.06774 -1.02854 D12 -2.91598 -0.00011 0.00000 -0.05652 -0.05647 -2.97246 D13 1.26385 -0.00005 0.00000 -0.06107 -0.06088 1.20297 D14 1.14701 -0.00025 0.00000 -0.06756 -0.06763 1.07937 D15 -0.80818 -0.00015 0.00000 -0.05629 -0.05637 -0.86455 D16 -2.91153 -0.00009 0.00000 -0.06084 -0.06078 -2.97230 D17 -3.07822 -0.00034 0.00000 -0.06579 -0.06581 3.13916 D18 1.24978 -0.00024 0.00000 -0.05452 -0.05455 1.19524 D19 -0.85357 -0.00017 0.00000 -0.05907 -0.05895 -0.91252 D20 0.60273 -0.00015 0.00000 -0.02427 -0.02417 0.57856 D21 2.76646 -0.00013 0.00000 -0.02472 -0.02484 2.74162 D22 -1.50404 -0.00013 0.00000 -0.02390 -0.02399 -1.52803 D23 -1.13462 0.00012 0.00000 -0.01470 -0.01416 -1.14877 D24 1.02912 0.00014 0.00000 -0.01515 -0.01483 1.01429 D25 3.04180 0.00014 0.00000 -0.01432 -0.01398 3.02782 D26 -2.93076 -0.00008 0.00000 -0.02175 -0.02152 -2.95228 D27 -0.76702 -0.00006 0.00000 -0.02220 -0.02220 -0.78922 D28 1.24566 -0.00006 0.00000 -0.02137 -0.02134 1.22432 D29 0.60005 -0.00047 0.00000 0.00054 0.00057 0.60062 D30 -1.20287 0.00021 0.00000 0.00490 0.00549 -1.19738 D31 -2.94625 -0.00020 0.00000 -0.00350 -0.00328 -2.94953 D32 -2.71405 -0.00045 0.00000 0.00378 0.00360 -2.71045 D33 1.76622 0.00023 0.00000 0.00814 0.00852 1.77474 D34 0.02283 -0.00018 0.00000 -0.00026 -0.00025 0.02258 D35 -0.54680 -0.00007 0.00000 -0.02384 -0.02390 -0.57070 D36 1.56220 0.00001 0.00000 -0.02630 -0.02619 1.53601 D37 -2.70841 0.00001 0.00000 -0.02543 -0.02527 -2.73368 D38 1.17239 -0.00018 0.00000 -0.01654 -0.01701 1.15538 D39 -3.00180 -0.00010 0.00000 -0.01900 -0.01930 -3.02110 D40 -0.98923 -0.00010 0.00000 -0.01813 -0.01838 -1.00761 D41 2.97987 -0.00023 0.00000 -0.01836 -0.01854 2.96133 D42 -1.19432 -0.00015 0.00000 -0.02082 -0.02083 -1.21515 D43 0.81825 -0.00015 0.00000 -0.01994 -0.01991 0.79834 D44 1.11432 -0.00020 0.00000 -0.06966 -0.06966 1.04466 D45 3.04803 -0.00044 0.00000 -0.06139 -0.06133 2.98670 D46 -1.11873 -0.00055 0.00000 -0.06844 -0.06850 -1.18723 D47 -1.00223 0.00060 0.00000 -0.06274 -0.06267 -1.06490 D48 0.93147 0.00035 0.00000 -0.05447 -0.05433 0.87714 D49 3.04790 0.00024 0.00000 -0.06152 -0.06150 2.98639 D50 -3.05550 0.00003 0.00000 -0.06840 -0.06839 -3.12389 D51 -1.12180 -0.00022 0.00000 -0.06014 -0.06005 -1.18185 D52 0.99463 -0.00032 0.00000 -0.06718 -0.06723 0.92740 D53 -0.08777 0.00070 0.00000 0.07823 0.07839 -0.00938 D54 -1.90809 0.00039 0.00000 0.04874 0.04869 -1.85940 D55 1.72715 0.00042 0.00000 0.05786 0.05765 1.78480 D56 1.80427 0.00037 0.00000 0.04280 0.04302 1.84729 D57 -0.01605 0.00005 0.00000 0.01330 0.01332 -0.00273 D58 -2.66399 0.00009 0.00000 0.02243 0.02228 -2.64171 D59 -1.84871 0.00021 0.00000 0.05015 0.05053 -1.79818 D60 2.61415 -0.00011 0.00000 0.02065 0.02083 2.63498 D61 -0.03379 -0.00007 0.00000 0.02977 0.02979 -0.00400 D62 1.97699 -0.00001 0.00000 -0.03823 -0.03901 1.93798 D63 -1.16551 -0.00008 0.00000 -0.04358 -0.04424 -1.20976 D64 0.01560 -0.00015 0.00000 -0.02812 -0.02797 -0.01237 D65 -3.12690 -0.00022 0.00000 -0.03347 -0.03320 3.12308 D66 -2.65078 -0.00004 0.00000 -0.03354 -0.03354 -2.68432 D67 0.48990 -0.00011 0.00000 -0.03889 -0.03877 0.45114 D68 -0.03907 0.00003 0.00000 0.03346 0.03352 -0.00555 D69 -2.20293 -0.00007 0.00000 0.03194 0.03211 -2.17083 D70 2.04846 -0.00005 0.00000 0.03413 0.03425 2.08271 D71 -2.12873 -0.00010 0.00000 0.03466 0.03461 -2.09412 D72 1.99059 -0.00020 0.00000 0.03314 0.03320 2.02379 D73 -0.04120 -0.00018 0.00000 0.03532 0.03534 -0.00586 D74 2.12233 0.00024 0.00000 0.03698 0.03689 2.15921 D75 -0.04153 0.00014 0.00000 0.03547 0.03548 -0.00606 D76 -2.07332 0.00016 0.00000 0.03765 0.03762 -2.03570 D77 -1.92329 0.00004 0.00000 -0.00806 -0.00725 -1.93053 D78 1.21082 0.00010 0.00000 0.00644 0.00711 1.21793 D79 0.01155 0.00005 0.00000 0.00561 0.00544 0.01698 D80 -3.13753 0.00012 0.00000 0.02010 0.01979 -3.11774 D81 2.68837 0.00021 0.00000 0.00086 0.00094 2.68931 D82 -0.46071 0.00028 0.00000 0.01536 0.01529 -0.44541 D83 -0.00170 -0.00015 0.00000 -0.02324 -0.02300 -0.02470 D84 -3.13739 -0.00020 0.00000 -0.03468 -0.03433 3.11147 D85 -0.00833 0.00018 0.00000 0.03157 0.03133 0.02300 D86 3.13398 0.00023 0.00000 0.03580 0.03546 -3.11375 Item Value Threshold Converged? Maximum Force 0.005435 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.201585 0.001800 NO RMS Displacement 0.045065 0.001200 NO Predicted change in Energy=-2.888431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868177 0.703982 -0.626948 2 6 0 1.249021 0.850758 0.612739 3 6 0 1.057565 0.515396 -1.748679 4 6 0 -0.323444 0.483027 -1.562452 5 6 0 0.572151 -1.211660 0.639662 6 6 0 -0.949256 1.338766 -0.516579 7 6 0 -0.237940 -1.405284 -0.497759 8 6 0 -0.064408 1.548964 0.703657 9 6 0 -1.645791 -1.481004 -0.021543 10 8 0 -1.667992 -1.311403 1.377614 11 6 0 -0.336724 -1.164121 1.817160 12 8 0 -0.179902 -1.036676 3.020865 13 8 0 -2.727835 -1.656028 -0.558416 14 1 0 2.958115 0.579377 -0.700218 15 1 0 1.842907 0.819220 1.540849 16 1 0 1.501921 0.239885 -2.715928 17 1 0 -0.989210 0.159191 -2.379209 18 1 0 1.608125 -1.539339 0.754249 19 1 0 -1.171860 2.336799 -0.988397 20 1 0 -1.940112 0.909359 -0.204614 21 1 0 0.061770 -1.906667 -1.421101 22 1 0 -0.610009 1.231776 1.633743 23 1 0 0.148059 2.648628 0.821241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393456 0.000000 3 C 1.396760 2.392784 0.000000 4 C 2.393155 2.709119 1.393884 0.000000 5 C 2.636981 2.170817 2.987059 2.919479 0.000000 6 C 2.890167 2.519114 2.494662 1.489222 3.186887 7 C 2.983525 2.921298 2.632896 2.169470 1.409774 8 C 2.493870 1.490252 2.888085 2.517652 2.833787 9 C 4.181943 3.770857 3.778458 2.824963 2.330023 10 O 4.537018 3.710652 4.532059 3.697536 2.360670 11 C 3.784846 2.832835 4.180912 3.759661 1.488227 12 O 4.531121 3.376877 5.166121 4.830828 2.503265 13 O 5.166979 4.844684 4.523390 3.371163 3.538752 14 H 1.099482 2.172213 2.171510 3.394313 3.270461 15 H 2.171005 1.102309 3.395595 3.799551 2.559577 16 H 2.171029 3.393692 1.099514 2.172920 3.772457 17 H 3.395862 3.799960 2.171115 1.102364 3.664787 18 H 2.647229 2.421062 3.284768 3.631532 1.092586 19 H 3.469662 3.260769 2.977561 2.117975 4.275946 20 H 3.837135 3.292729 3.394909 2.153857 3.394553 21 H 3.272502 3.626218 2.639186 2.424666 2.233890 22 H 3.395687 2.154905 3.838590 3.295210 2.890689 23 H 2.972827 2.118473 3.461555 3.254863 3.887756 6 7 8 9 10 6 C 0.000000 7 C 2.834808 0.000000 8 C 1.521879 3.193915 0.000000 9 C 2.946409 1.488140 3.493909 0.000000 10 O 3.335858 2.360273 3.347746 1.409574 0.000000 11 C 3.476490 2.329543 2.945314 2.279233 1.409669 12 O 4.329913 3.538356 3.473950 3.406246 2.233867 13 O 3.483373 2.503225 4.354153 1.220527 2.233886 14 H 3.984715 3.767577 3.470823 5.089373 5.412328 15 H 3.507010 3.665279 2.207095 4.461291 4.110063 16 H 3.471735 3.264041 3.982541 4.486564 5.404806 17 H 2.205082 2.559657 3.505823 2.946171 4.091101 18 H 4.054466 2.234602 3.512483 3.345628 3.342675 19 H 1.126158 3.887945 2.170295 3.966741 4.376475 20 H 1.124059 2.888061 2.179981 2.415362 2.740306 21 H 3.517552 1.092598 4.058559 2.248492 3.343534 22 H 2.179546 3.411132 1.123988 3.342453 2.766350 23 H 2.170162 4.280532 1.126156 4.580616 4.391974 11 12 13 14 15 11 C 0.000000 12 O 1.220549 0.000000 13 O 3.406281 4.436983 0.000000 14 H 4.498104 5.128863 6.111234 0.000000 15 H 2.959862 3.118742 5.605841 2.514676 0.000000 16 H 5.089277 6.113013 5.112747 2.509750 4.309530 17 H 4.448192 5.589802 3.103727 4.310099 4.880921 18 H 2.247889 2.930402 4.531805 2.902913 2.497331 19 H 4.563446 5.332776 4.306810 4.497585 4.217695 20 H 3.310248 4.158017 2.706824 4.934282 4.167253 21 H 3.346118 4.532808 2.930690 3.884443 4.401824 22 H 2.418398 2.693507 4.198829 4.313294 2.489102 23 H 3.970381 4.304343 5.357638 3.806974 2.595588 16 17 18 19 20 16 H 0.000000 17 H 2.515080 0.000000 18 H 3.901159 4.410183 0.000000 19 H 3.811891 2.590308 5.078343 0.000000 20 H 4.313060 2.489143 4.416505 1.800587 0.000000 21 H 2.891072 2.508047 2.694121 4.440279 3.662973 22 H 4.935963 4.171093 3.656871 2.900408 2.291873 23 H 4.488490 4.211124 4.435690 2.261463 2.904805 21 22 23 21 H 0.000000 22 H 4.430934 0.000000 23 H 5.078016 1.800637 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311407 -0.681122 -0.670501 2 6 0 1.381829 -1.350807 0.122674 3 6 0 2.301289 0.715549 -0.658466 4 6 0 1.360628 1.358140 0.144744 5 6 0 -0.290140 -0.702672 -1.100799 6 6 0 0.959825 0.751716 1.444509 7 6 0 -0.294788 0.707090 -1.097162 8 6 0 0.975723 -0.770042 1.433644 9 6 0 -1.429795 1.136299 -0.235710 10 8 0 -2.073152 -0.006556 0.280886 11 6 0 -1.420214 -1.142912 -0.238279 12 8 0 -1.880041 -2.224071 0.092473 13 8 0 -1.900007 2.212867 0.095331 14 1 0 2.923862 -1.227296 -1.402247 15 1 0 1.230331 -2.436763 0.009396 16 1 0 2.905577 1.282300 -1.381349 17 1 0 1.194785 2.443857 0.050294 18 1 0 0.068186 -1.342148 -1.910995 19 1 0 1.681348 1.123591 2.225116 20 1 0 -0.055584 1.124231 1.750586 21 1 0 0.062881 1.351957 -1.903381 22 1 0 -0.029914 -1.167475 1.740384 23 1 0 1.709558 -1.137604 2.204756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204178 0.8803033 0.6752216 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 470.5525635111 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.017240 -0.000534 0.012821 Ang= 2.46 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) = -0.504105855561E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.000489324 0.000049798 -0.000605011 2 6 -0.000521858 0.000386517 0.001006569 3 6 0.000497632 0.000025473 -0.000167589 4 6 -0.000506389 -0.000164332 -0.000836843 5 6 0.000097595 -0.000018596 0.000188575 6 6 -0.000045951 0.000087387 0.000225766 7 6 -0.000069218 -0.000148737 -0.000142162 8 6 0.000258506 -0.000142843 0.000244853 9 6 -0.000139260 -0.000100121 -0.000030229 10 8 0.000098918 -0.000215569 0.000018661 11 6 0.000044093 0.000005663 0.000212042 12 8 -0.000002317 0.000146233 -0.000047226 13 8 0.000001016 0.000206829 -0.000057178 14 1 0.000003579 -0.000089500 -0.000049663 15 1 -0.000113270 0.000096605 0.000040261 16 1 -0.000041293 -0.000015366 -0.000005158 17 1 -0.000043306 -0.000059611 -0.000007168 18 1 0.000000091 -0.000033912 -0.000052578 19 1 -0.000002266 -0.000001076 0.000009795 20 1 -0.000006809 0.000046684 0.000032497 21 1 -0.000055676 -0.000024738 -0.000011312 22 1 0.000033483 -0.000012139 0.000015559 23 1 0.000023377 -0.000024647 0.000017540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006569 RMS 0.000236607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978661 RMS 0.000122050 Search for a saddle point. Step number 44 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 11 12 17 18 19 20 21 24 26 27 28 30 31 32 33 34 35 36 37 38 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08455 0.00173 0.00385 0.00744 0.00868 Eigenvalues --- 0.01070 0.01200 0.01470 0.01772 0.02223 Eigenvalues --- 0.02585 0.02658 0.02891 0.03531 0.03553 Eigenvalues --- 0.03636 0.03686 0.03824 0.03964 0.04053 Eigenvalues --- 0.04190 0.04227 0.04355 0.04583 0.06101 Eigenvalues --- 0.06222 0.06436 0.06730 0.07247 0.07993 Eigenvalues --- 0.08570 0.09604 0.09802 0.11439 0.12355 Eigenvalues --- 0.13530 0.14082 0.16543 0.17042 0.22101 Eigenvalues --- 0.28706 0.30139 0.31786 0.32371 0.32888 Eigenvalues --- 0.32940 0.33127 0.33974 0.34555 0.34874 Eigenvalues --- 0.34964 0.35557 0.37952 0.38215 0.38877 Eigenvalues --- 0.40615 0.47929 0.49900 0.50757 0.58442 Eigenvalues --- 0.72510 1.22796 1.24445 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D58 1 0.57158 0.56018 -0.14868 0.13631 -0.13090 R7 D66 D5 D2 D32 1 -0.12284 -0.11992 0.11610 0.11570 -0.11538 RFO step: Lambda0=1.183869438D-08 Lambda=-1.84589569D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00622989 RMS(Int)= 0.00001799 Iteration 2 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63325 0.00098 0.00000 0.00157 0.00157 2.63482 R2 2.63949 0.00024 0.00000 0.00009 0.00010 2.63959 R3 2.07772 0.00002 0.00000 0.00001 0.00001 2.07773 R4 4.10225 0.00014 0.00000 -0.00110 -0.00110 4.10115 R5 2.81617 -0.00031 0.00000 -0.00078 -0.00078 2.81539 R6 2.08306 -0.00003 0.00000 -0.00008 -0.00008 2.08298 R7 2.63406 0.00053 0.00000 0.00077 0.00078 2.63483 R8 2.07778 -0.00001 0.00000 -0.00004 -0.00004 2.07774 R9 2.81422 0.00048 0.00000 0.00093 0.00093 2.81516 R10 4.09970 0.00014 0.00000 0.00230 0.00230 4.10200 R11 2.08317 0.00005 0.00000 -0.00023 -0.00023 2.08294 R12 2.66409 0.00039 0.00000 0.00048 0.00047 2.66456 R13 2.81234 0.00003 0.00000 -0.00001 -0.00001 2.81233 R14 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R15 2.87594 0.00029 0.00000 0.00022 0.00022 2.87616 R16 2.12813 0.00000 0.00000 0.00003 0.00003 2.12816 R17 2.12416 0.00000 0.00000 -0.00008 -0.00008 2.12409 R18 2.81218 0.00005 0.00000 0.00006 0.00006 2.81224 R19 2.06471 0.00001 0.00000 -0.00003 -0.00003 2.06468 R20 2.12403 0.00000 0.00000 0.00006 0.00006 2.12408 R21 2.12813 -0.00002 0.00000 0.00002 0.00002 2.12815 R22 2.66371 0.00010 0.00000 0.00016 0.00016 2.66386 R23 2.30646 -0.00001 0.00000 0.00001 0.00001 2.30648 R24 2.66389 0.00004 0.00000 -0.00014 -0.00014 2.66375 R25 2.30650 -0.00003 0.00000 -0.00002 -0.00002 2.30648 A1 2.06102 0.00001 0.00000 0.00049 0.00048 2.06151 A2 2.10796 0.00006 0.00000 -0.00018 -0.00017 2.10778 A3 2.10191 -0.00007 0.00000 -0.00061 -0.00060 2.10131 A4 1.62032 -0.00003 0.00000 -0.00185 -0.00185 1.61847 A5 2.08890 0.00001 0.00000 0.00014 0.00014 2.08904 A6 2.10209 0.00005 0.00000 0.00089 0.00090 2.10299 A7 1.74118 -0.00004 0.00000 0.00084 0.00083 1.74201 A8 1.70153 0.00005 0.00000 0.00077 0.00077 1.70231 A9 2.02292 -0.00006 0.00000 -0.00089 -0.00089 2.02203 A10 2.06103 -0.00005 0.00000 0.00046 0.00046 2.06149 A11 2.10108 0.00007 0.00000 0.00015 0.00015 2.10123 A12 2.10845 -0.00003 0.00000 -0.00058 -0.00057 2.10787 A13 2.09074 -0.00013 0.00000 -0.00158 -0.00158 2.08916 A14 1.61754 0.00010 0.00000 0.00095 0.00094 1.61849 A15 2.10157 0.00004 0.00000 0.00128 0.00128 2.10285 A16 1.74371 -0.00021 0.00000 -0.00194 -0.00194 1.74177 A17 2.02122 0.00011 0.00000 0.00075 0.00075 2.02197 A18 1.70290 0.00004 0.00000 -0.00019 -0.00019 1.70272 A19 1.87512 0.00007 0.00000 0.00001 -0.00001 1.87511 A20 1.74151 -0.00014 0.00000 -0.00334 -0.00333 1.73818 A21 1.56138 0.00003 0.00000 0.00316 0.00317 1.56456 A22 1.86692 0.00003 0.00000 0.00029 0.00029 1.86721 A23 2.19972 -0.00002 0.00000 -0.00106 -0.00106 2.19866 A24 2.10095 0.00000 0.00000 0.00061 0.00061 2.10157 A25 1.98028 0.00015 0.00000 0.00088 0.00088 1.98116 A26 1.87347 -0.00004 0.00000 -0.00049 -0.00049 1.87299 A27 1.92392 -0.00001 0.00000 0.00022 0.00022 1.92414 A28 1.90545 -0.00002 0.00000 -0.00025 -0.00025 1.90520 A29 1.92064 -0.00010 0.00000 -0.00021 -0.00021 1.92043 A30 1.85520 0.00001 0.00000 -0.00023 -0.00023 1.85497 A31 1.87450 0.00003 0.00000 0.00072 0.00070 1.87520 A32 1.73559 -0.00001 0.00000 0.00274 0.00275 1.73834 A33 1.56629 -0.00005 0.00000 -0.00241 -0.00240 1.56389 A34 1.86756 -0.00006 0.00000 -0.00022 -0.00023 1.86733 A35 2.19842 0.00008 0.00000 0.00042 0.00043 2.19885 A36 2.10203 0.00000 0.00000 -0.00054 -0.00053 2.10149 A37 1.98101 0.00004 0.00000 0.00034 0.00033 1.98134 A38 1.92420 -0.00004 0.00000 -0.00013 -0.00012 1.92407 A39 1.87296 -0.00003 0.00000 -0.00005 -0.00005 1.87290 A40 1.92013 0.00002 0.00000 0.00025 0.00024 1.92037 A41 1.90528 0.00000 0.00000 -0.00013 -0.00012 1.90515 A42 1.85536 0.00001 0.00000 -0.00033 -0.00033 1.85503 A43 1.90331 -0.00004 0.00000 -0.00001 -0.00002 1.90329 A44 2.35356 -0.00002 0.00000 0.00005 0.00006 2.35362 A45 2.02630 0.00006 0.00000 -0.00003 -0.00002 2.02627 A46 1.88305 0.00014 0.00000 0.00041 0.00040 1.88345 A47 1.90361 -0.00007 0.00000 -0.00024 -0.00025 1.90336 A48 2.35344 0.00002 0.00000 0.00002 0.00002 2.35346 A49 2.02612 0.00005 0.00000 0.00024 0.00024 2.02636 D1 1.19599 -0.00006 0.00000 0.00072 0.00072 1.19671 D2 -0.60038 0.00000 0.00000 0.00083 0.00083 -0.59955 D3 2.94831 0.00000 0.00000 0.00064 0.00064 2.94894 D4 -1.77846 -0.00002 0.00000 0.00276 0.00275 -1.77570 D5 2.70836 0.00004 0.00000 0.00286 0.00287 2.71122 D6 -0.02614 0.00004 0.00000 0.00268 0.00268 -0.02347 D7 -0.00162 -0.00002 0.00000 0.00156 0.00156 -0.00006 D8 -2.97448 -0.00001 0.00000 0.00141 0.00141 -2.97307 D9 2.97343 -0.00005 0.00000 -0.00042 -0.00043 2.97301 D10 0.00058 -0.00003 0.00000 -0.00058 -0.00058 0.00000 D11 -1.02854 0.00000 0.00000 -0.00804 -0.00804 -1.03657 D12 -2.97246 0.00000 0.00000 -0.00700 -0.00700 -2.97946 D13 1.20297 0.00000 0.00000 -0.00794 -0.00793 1.19504 D14 1.07937 0.00000 0.00000 -0.00819 -0.00819 1.07118 D15 -0.86455 0.00000 0.00000 -0.00715 -0.00715 -0.87170 D16 -2.97230 0.00000 0.00000 -0.00809 -0.00809 -2.98039 D17 3.13916 -0.00006 0.00000 -0.00871 -0.00871 3.13044 D18 1.19524 -0.00006 0.00000 -0.00768 -0.00768 1.18756 D19 -0.91252 -0.00006 0.00000 -0.00861 -0.00861 -0.92113 D20 0.57856 -0.00004 0.00000 -0.00482 -0.00482 0.57374 D21 2.74162 -0.00001 0.00000 -0.00435 -0.00435 2.73727 D22 -1.52803 -0.00004 0.00000 -0.00483 -0.00483 -1.53286 D23 -1.14877 0.00001 0.00000 -0.00318 -0.00317 -1.15194 D24 1.01429 0.00004 0.00000 -0.00270 -0.00270 1.01159 D25 3.02782 0.00001 0.00000 -0.00319 -0.00318 3.02464 D26 -2.95228 -0.00001 0.00000 -0.00425 -0.00425 -2.95653 D27 -0.78922 0.00001 0.00000 -0.00377 -0.00377 -0.79299 D28 1.22432 -0.00002 0.00000 -0.00426 -0.00426 1.22006 D29 0.60062 -0.00011 0.00000 -0.00082 -0.00082 0.59980 D30 -1.19738 0.00009 0.00000 0.00115 0.00116 -1.19621 D31 -2.94953 -0.00002 0.00000 0.00061 0.00061 -2.94892 D32 -2.71045 -0.00012 0.00000 -0.00059 -0.00060 -2.71105 D33 1.77474 0.00008 0.00000 0.00138 0.00139 1.77612 D34 0.02258 -0.00003 0.00000 0.00084 0.00084 0.02342 D35 -0.57070 0.00000 0.00000 -0.00327 -0.00327 -0.57397 D36 1.53601 0.00004 0.00000 -0.00337 -0.00337 1.53264 D37 -2.73368 0.00002 0.00000 -0.00381 -0.00380 -2.73749 D38 1.15538 -0.00003 0.00000 -0.00374 -0.00375 1.15163 D39 -3.02110 0.00000 0.00000 -0.00385 -0.00385 -3.02495 D40 -1.00761 -0.00001 0.00000 -0.00428 -0.00429 -1.01190 D41 2.96133 -0.00007 0.00000 -0.00479 -0.00479 2.95654 D42 -1.21515 -0.00004 0.00000 -0.00489 -0.00489 -1.22004 D43 0.79834 -0.00005 0.00000 -0.00533 -0.00533 0.79301 D44 1.04466 -0.00001 0.00000 -0.00884 -0.00884 1.03582 D45 2.98670 -0.00007 0.00000 -0.00777 -0.00777 2.97893 D46 -1.18723 -0.00008 0.00000 -0.00852 -0.00852 -1.19575 D47 -1.06490 0.00013 0.00000 -0.00713 -0.00713 -1.07203 D48 0.87714 0.00007 0.00000 -0.00606 -0.00606 0.87109 D49 2.98639 0.00006 0.00000 -0.00681 -0.00681 2.97959 D50 -3.12389 0.00006 0.00000 -0.00739 -0.00739 -3.13128 D51 -1.18185 0.00000 0.00000 -0.00632 -0.00632 -1.18817 D52 0.92740 -0.00001 0.00000 -0.00707 -0.00707 0.92033 D53 -0.00938 0.00010 0.00000 0.00979 0.00980 0.00042 D54 -1.85940 0.00013 0.00000 0.00651 0.00651 -1.85289 D55 1.78480 0.00009 0.00000 0.00738 0.00738 1.79218 D56 1.84729 -0.00001 0.00000 0.00616 0.00616 1.85345 D57 -0.00273 0.00001 0.00000 0.00287 0.00287 0.00014 D58 -2.64171 -0.00002 0.00000 0.00375 0.00375 -2.63797 D59 -1.79818 0.00001 0.00000 0.00610 0.00611 -1.79208 D60 2.63498 0.00004 0.00000 0.00282 0.00282 2.63780 D61 -0.00400 0.00000 0.00000 0.00369 0.00369 -0.00031 D62 1.93798 0.00006 0.00000 0.00121 0.00120 1.93918 D63 -1.20976 0.00008 0.00000 0.00444 0.00443 -1.20532 D64 -0.01237 0.00003 0.00000 0.00245 0.00245 -0.00992 D65 3.12308 0.00005 0.00000 0.00568 0.00568 3.12876 D66 -2.68432 0.00002 0.00000 0.00307 0.00307 -2.68124 D67 0.45114 0.00004 0.00000 0.00630 0.00630 0.45744 D68 -0.00555 0.00001 0.00000 0.00564 0.00564 0.00009 D69 -2.17083 0.00001 0.00000 0.00537 0.00537 -2.16545 D70 2.08271 -0.00001 0.00000 0.00570 0.00570 2.08842 D71 -2.09412 -0.00002 0.00000 0.00587 0.00587 -2.08826 D72 2.02379 -0.00001 0.00000 0.00559 0.00559 2.02938 D73 -0.00586 -0.00003 0.00000 0.00592 0.00592 0.00007 D74 2.15921 0.00003 0.00000 0.00641 0.00641 2.16563 D75 -0.00606 0.00004 0.00000 0.00614 0.00614 0.00008 D76 -2.03570 0.00002 0.00000 0.00647 0.00647 -2.02923 D77 -1.93053 -0.00006 0.00000 -0.00910 -0.00909 -1.93962 D78 1.21793 -0.00011 0.00000 -0.01313 -0.01312 1.20481 D79 0.01698 -0.00005 0.00000 -0.00731 -0.00731 0.00967 D80 -3.11774 -0.00011 0.00000 -0.01133 -0.01134 -3.12908 D81 2.68931 0.00001 0.00000 -0.00780 -0.00780 2.68151 D82 -0.44541 -0.00004 0.00000 -0.01182 -0.01183 -0.45724 D83 -0.02470 0.00007 0.00000 0.00882 0.00882 -0.01588 D84 3.11147 0.00011 0.00000 0.01199 0.01200 3.12347 D85 0.02300 -0.00006 0.00000 -0.00702 -0.00703 0.01597 D86 -3.11375 -0.00008 0.00000 -0.00957 -0.00958 -3.12333 Item Value Threshold Converged? Maximum Force 0.000979 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.030896 0.001800 NO RMS Displacement 0.006231 0.001200 NO Predicted change in Energy=-9.253675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867750 0.704987 -0.624245 2 6 0 1.245165 0.850830 0.614768 3 6 0 1.060512 0.515279 -1.748282 4 6 0 -0.321525 0.482577 -1.566726 5 6 0 0.574490 -1.213054 0.637085 6 6 0 -0.949196 1.339252 -0.522029 7 6 0 -0.240779 -1.404659 -0.497284 8 6 0 -0.069632 1.545947 0.702765 9 6 0 -1.646804 -1.477013 -0.015083 10 8 0 -1.661734 -1.317088 1.385393 11 6 0 -0.328833 -1.167452 1.818921 12 8 0 -0.166734 -1.037226 3.021618 13 8 0 -2.732488 -1.639678 -0.548500 14 1 0 2.957846 0.580083 -0.694713 15 1 0 1.836199 0.820815 1.544698 16 1 0 1.507685 0.239266 -2.714064 17 1 0 -0.985382 0.157578 -2.384410 18 1 0 1.610886 -1.541500 0.745473 19 1 0 -1.166428 2.338433 -0.993962 20 1 0 -1.942916 0.913060 -0.214952 21 1 0 0.053339 -1.907256 -1.421746 22 1 0 -0.618345 1.224237 1.629496 23 1 0 0.140254 2.645532 0.825716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394287 0.000000 3 C 1.396811 2.393888 0.000000 4 C 2.393879 2.710912 1.394294 0.000000 5 C 2.634836 2.170236 2.985520 2.921436 0.000000 6 C 2.889277 2.519143 2.494304 1.489716 3.190522 7 C 2.985401 2.920946 2.635245 2.170687 1.410025 8 C 2.494317 1.489839 2.889141 2.518888 2.833954 9 C 4.181422 3.765508 3.781900 2.829126 2.330053 10 O 4.537035 3.707262 4.537412 3.708094 2.360400 11 C 3.781543 2.828589 4.181722 3.766332 1.488223 12 O 4.524018 3.369145 5.164140 4.835975 2.503262 13 O 5.163853 4.835033 4.524396 3.369494 3.538887 14 H 1.099490 2.172861 2.171194 3.394729 3.266408 15 H 2.172263 1.102267 3.396876 3.801465 2.559745 16 H 2.171149 3.394709 1.099492 2.172923 3.769653 17 H 3.396792 3.801448 2.172163 1.102242 3.666233 18 H 2.643636 2.423650 3.279034 3.630064 1.092585 19 H 3.465699 3.258336 2.975256 2.118047 4.278337 20 H 3.838227 3.294870 3.395572 2.154419 3.403478 21 H 3.279010 3.629722 2.643804 2.423395 2.234345 22 H 3.395532 2.154478 3.838042 3.294540 2.889312 23 H 2.975289 2.118084 3.465591 3.258127 3.887522 6 7 8 9 10 6 C 0.000000 7 C 2.833993 0.000000 8 C 1.521997 3.189904 0.000000 9 C 2.945335 1.488173 3.484403 0.000000 10 O 3.346956 2.360351 3.346303 1.409656 0.000000 11 C 3.485465 2.329985 2.945424 2.279572 1.409597 12 O 4.337894 3.538808 3.472649 3.406695 2.233961 13 O 3.472010 2.503292 4.336436 1.220534 2.233947 14 H 3.983859 3.769534 3.471522 5.088846 5.409864 15 H 3.506931 3.665552 2.206097 4.454688 4.102627 16 H 3.471491 3.267067 3.983725 4.492318 5.410453 17 H 2.205929 2.560519 3.506681 2.953485 4.104084 18 H 4.057008 2.234242 3.515437 3.345916 3.342141 19 H 1.126176 3.887705 2.170225 3.968198 4.389703 20 H 1.124018 2.889430 2.179895 2.416626 2.759298 21 H 3.514880 1.092583 4.056265 2.248177 3.342126 22 H 2.179851 3.402476 1.124017 3.325525 2.758003 23 H 2.170181 4.277799 1.126169 4.571203 4.388936 11 12 13 14 15 11 C 0.000000 12 O 1.220538 0.000000 13 O 3.406647 4.437543 0.000000 14 H 4.491603 5.117598 6.109716 0.000000 15 H 2.952248 3.105696 5.595392 2.516150 0.000000 16 H 5.089166 6.109922 5.118512 2.509362 4.310821 17 H 4.455867 5.596684 3.106939 4.310758 4.882530 18 H 2.248269 2.931733 4.533090 2.896473 2.504009 19 H 4.572210 5.340350 4.298412 4.493437 4.214704 20 H 3.327227 4.175383 2.692796 4.935435 4.169724 21 H 3.345936 4.533086 2.931721 3.892505 4.406899 22 H 2.416583 2.693728 4.173162 4.313471 2.488921 23 H 3.968041 4.298712 5.338927 3.810067 2.592829 16 17 18 19 20 16 H 0.000000 17 H 2.516094 0.000000 18 H 3.892322 4.407226 0.000000 19 H 3.810005 2.592731 5.078680 0.000000 20 H 4.313492 2.488809 4.424567 1.800411 0.000000 21 H 2.897027 2.503837 2.693802 4.438097 3.659996 22 H 4.935250 4.169402 3.660638 2.902475 2.292009 23 H 4.493332 4.214484 4.438517 2.261184 2.902421 21 22 23 21 H 0.000000 22 H 4.423515 0.000000 23 H 5.078043 1.800448 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306108 -0.699613 -0.663390 2 6 0 1.369923 -1.355789 0.134749 3 6 0 2.306962 0.697198 -0.663938 4 6 0 1.371518 1.355122 0.133644 5 6 0 -0.292362 -0.705316 -1.099599 6 6 0 0.966597 0.761587 1.438638 7 6 0 -0.291955 0.704709 -1.099929 8 6 0 0.965636 -0.760410 1.439240 9 6 0 -1.424755 1.140093 -0.238613 10 8 0 -2.077482 0.000615 0.273899 11 6 0 -1.425618 -1.139478 -0.238180 12 8 0 -1.886756 -2.218261 0.098411 13 8 0 -1.885080 2.219282 0.097774 14 1 0 2.913994 -1.256582 -1.390809 15 1 0 1.210187 -2.441553 0.031826 16 1 0 2.915558 1.252780 -1.391827 17 1 0 1.213192 2.440975 0.029748 18 1 0 0.065503 -1.347414 -1.907921 19 1 0 1.693965 1.131057 2.214977 20 1 0 -0.043835 1.147384 1.744588 21 1 0 0.066483 1.346388 -1.908328 22 1 0 -0.045329 -1.144625 1.745415 23 1 0 1.692492 -1.130127 2.215928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200915 0.8808082 0.6753975 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 470.5574492212 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002464 0.000172 0.002448 Ang= 0.40 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) = -0.504197902679E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 0.000036072 0.000000987 -0.000052201 2 6 -0.000056819 0.000044831 0.000073610 3 6 0.000050683 -0.000012609 0.000005758 4 6 -0.000042610 0.000019058 -0.000056397 5 6 -0.000013263 -0.000051864 0.000030109 6 6 -0.000024200 -0.000003965 -0.000010421 7 6 -0.000027210 -0.000042251 -0.000057611 8 6 0.000062168 -0.000002336 0.000061064 9 6 -0.000022298 0.000014573 -0.000000159 10 8 0.000004345 0.000005167 -0.000017740 11 6 0.000029625 0.000017842 0.000035102 12 8 -0.000003687 -0.000001614 -0.000002080 13 8 0.000003382 -0.000005651 -0.000001809 14 1 -0.000000149 0.000000288 -0.000007773 15 1 0.000002027 0.000013677 -0.000015808 16 1 -0.000003029 -0.000000204 0.000001849 17 1 0.000000511 -0.000012991 -0.000007591 18 1 0.000005044 0.000019316 0.000009148 19 1 0.000002598 0.000000701 0.000002966 20 1 0.000001053 -0.000004674 0.000009470 21 1 0.000001235 0.000005065 0.000000459 22 1 -0.000003866 -0.000003999 -0.000001719 23 1 -0.000001610 0.000000654 0.000001776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073610 RMS 0.000025740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075801 RMS 0.000012263 Search for a saddle point. Step number 45 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 8 9 11 12 18 19 20 21 24 26 27 28 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08394 0.00175 0.00417 0.00795 0.00881 Eigenvalues --- 0.01074 0.01173 0.01468 0.01773 0.02214 Eigenvalues --- 0.02593 0.02653 0.02855 0.03534 0.03547 Eigenvalues --- 0.03634 0.03685 0.03822 0.03950 0.04052 Eigenvalues --- 0.04194 0.04205 0.04338 0.04565 0.06089 Eigenvalues --- 0.06224 0.06436 0.06736 0.07254 0.07982 Eigenvalues --- 0.08608 0.09617 0.09800 0.11460 0.12277 Eigenvalues --- 0.13540 0.14088 0.16559 0.17043 0.22080 Eigenvalues --- 0.28684 0.30196 0.31799 0.32392 0.32890 Eigenvalues --- 0.32940 0.33129 0.34037 0.34580 0.34879 Eigenvalues --- 0.34983 0.35559 0.38013 0.38232 0.38927 Eigenvalues --- 0.40622 0.48022 0.49973 0.50869 0.58646 Eigenvalues --- 0.72583 1.22798 1.24447 Eigenvectors required to have negative eigenvalues: R10 R4 R12 D60 D58 1 0.56865 0.56106 -0.14822 0.13760 -0.13179 R7 D66 D5 D2 D32 1 -0.12189 -0.12109 0.11745 0.11659 -0.11530 RFO step: Lambda0=4.635641246D-09 Lambda=-1.27343343D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036084 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63482 0.00008 0.00000 0.00021 0.00021 2.63503 R2 2.63959 0.00001 0.00000 -0.00009 -0.00009 2.63950 R3 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07773 R4 4.10115 0.00003 0.00000 0.00031 0.00031 4.10146 R5 2.81539 -0.00004 0.00000 -0.00016 -0.00016 2.81523 R6 2.08298 -0.00001 0.00000 -0.00003 -0.00003 2.08295 R7 2.63483 0.00005 0.00000 0.00019 0.00019 2.63503 R8 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R9 2.81516 0.00003 0.00000 0.00012 0.00012 2.81528 R10 4.10200 0.00001 0.00000 -0.00054 -0.00054 4.10146 R11 2.08294 0.00001 0.00000 0.00000 0.00000 2.08294 R12 2.66456 0.00006 0.00000 0.00018 0.00018 2.66474 R13 2.81233 0.00000 0.00000 -0.00004 -0.00004 2.81229 R14 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R15 2.87616 0.00005 0.00000 0.00014 0.00014 2.87630 R16 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12814 R17 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R18 2.81224 0.00000 0.00000 0.00003 0.00003 2.81227 R19 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R20 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.66386 0.00001 0.00000 -0.00003 -0.00003 2.66383 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30647 R24 2.66375 0.00002 0.00000 0.00004 0.00004 2.66380 R25 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30648 A1 2.06151 0.00000 0.00000 0.00002 0.00002 2.06153 A2 2.10778 0.00001 0.00000 0.00001 0.00001 2.10780 A3 2.10131 -0.00001 0.00000 -0.00003 -0.00003 2.10127 A4 1.61847 0.00000 0.00000 0.00009 0.00009 1.61856 A5 2.08904 0.00001 0.00000 0.00000 0.00000 2.08904 A6 2.10299 0.00000 0.00000 -0.00015 -0.00015 2.10284 A7 1.74201 -0.00001 0.00000 -0.00016 -0.00016 1.74185 A8 1.70231 0.00001 0.00000 0.00020 0.00020 1.70251 A9 2.02203 -0.00001 0.00000 0.00010 0.00010 2.02213 A10 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A11 2.10123 0.00000 0.00000 0.00007 0.00007 2.10129 A12 2.10787 0.00000 0.00000 -0.00008 -0.00008 2.10779 A13 2.08916 -0.00001 0.00000 -0.00014 -0.00014 2.08902 A14 1.61849 0.00001 0.00000 0.00008 0.00008 1.61857 A15 2.10285 0.00000 0.00000 0.00001 0.00001 2.10285 A16 1.74177 -0.00002 0.00000 0.00006 0.00006 1.74183 A17 2.02197 0.00001 0.00000 0.00009 0.00009 2.02207 A18 1.70272 0.00000 0.00000 -0.00005 -0.00005 1.70267 A19 1.87511 0.00001 0.00000 0.00009 0.00009 1.87519 A20 1.73818 -0.00001 0.00000 0.00000 0.00000 1.73818 A21 1.56456 0.00000 0.00000 -0.00027 -0.00027 1.56429 A22 1.86721 0.00001 0.00000 0.00004 0.00004 1.86725 A23 2.19866 0.00000 0.00000 0.00011 0.00011 2.19878 A24 2.10157 0.00000 0.00000 -0.00005 -0.00005 2.10151 A25 1.98116 0.00001 0.00000 0.00013 0.00013 1.98128 A26 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A27 1.92414 0.00000 0.00000 0.00001 0.00001 1.92415 A28 1.90520 -0.00001 0.00000 -0.00005 -0.00005 1.90515 A29 1.92043 -0.00001 0.00000 -0.00014 -0.00014 1.92029 A30 1.85497 0.00000 0.00000 0.00004 0.00004 1.85501 A31 1.87520 0.00000 0.00000 -0.00006 -0.00006 1.87514 A32 1.73834 0.00000 0.00000 -0.00020 -0.00020 1.73814 A33 1.56389 0.00000 0.00000 0.00032 0.00032 1.56421 A34 1.86733 -0.00001 0.00000 -0.00006 -0.00006 1.86727 A35 2.19885 0.00000 0.00000 -0.00007 -0.00007 2.19878 A36 2.10149 0.00001 0.00000 0.00008 0.00008 2.10158 A37 1.98134 0.00000 0.00000 -0.00009 -0.00009 1.98125 A38 1.92407 0.00000 0.00000 0.00008 0.00008 1.92415 A39 1.87290 0.00000 0.00000 0.00008 0.00008 1.87298 A40 1.92037 0.00000 0.00000 -0.00004 -0.00004 1.92033 A41 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90514 A42 1.85503 0.00000 0.00000 0.00001 0.00001 1.85504 A43 1.90329 -0.00001 0.00000 0.00000 0.00000 1.90329 A44 2.35362 0.00000 0.00000 -0.00004 -0.00004 2.35358 A45 2.02627 0.00001 0.00000 0.00004 0.00004 2.02631 A46 1.88345 0.00003 0.00000 0.00007 0.00007 1.88352 A47 1.90336 -0.00002 0.00000 -0.00005 -0.00005 1.90330 A48 2.35346 0.00001 0.00000 0.00008 0.00008 2.35354 A49 2.02636 0.00001 0.00000 -0.00002 -0.00002 2.02634 D1 1.19671 -0.00001 0.00000 -0.00031 -0.00031 1.19640 D2 -0.59955 0.00000 0.00000 -0.00017 -0.00017 -0.59972 D3 2.94894 0.00000 0.00000 -0.00004 -0.00004 2.94890 D4 -1.77570 -0.00001 0.00000 -0.00032 -0.00032 -1.77603 D5 2.71122 0.00000 0.00000 -0.00018 -0.00018 2.71104 D6 -0.02347 0.00000 0.00000 -0.00005 -0.00005 -0.02352 D7 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D8 -2.97307 0.00000 0.00000 -0.00009 -0.00009 -2.97316 D9 2.97301 0.00000 0.00000 0.00003 0.00003 2.97304 D10 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D11 -1.03657 0.00000 0.00000 0.00049 0.00049 -1.03609 D12 -2.97946 0.00000 0.00000 0.00041 0.00041 -2.97904 D13 1.19504 0.00000 0.00000 0.00052 0.00052 1.19556 D14 1.07118 0.00001 0.00000 0.00048 0.00048 1.07166 D15 -0.87170 0.00001 0.00000 0.00040 0.00040 -0.87130 D16 -2.98039 0.00001 0.00000 0.00051 0.00051 -2.97988 D17 3.13044 0.00001 0.00000 0.00059 0.00059 3.13104 D18 1.18756 0.00000 0.00000 0.00052 0.00052 1.18808 D19 -0.92113 0.00001 0.00000 0.00063 0.00063 -0.92050 D20 0.57374 0.00000 0.00000 0.00022 0.00022 0.57396 D21 2.73727 0.00000 0.00000 0.00015 0.00015 2.73742 D22 -1.53286 0.00000 0.00000 0.00024 0.00024 -1.53262 D23 -1.15194 0.00000 0.00000 0.00021 0.00021 -1.15173 D24 1.01159 0.00000 0.00000 0.00015 0.00015 1.01174 D25 3.02464 0.00000 0.00000 0.00024 0.00024 3.02488 D26 -2.95653 -0.00001 0.00000 0.00004 0.00004 -2.95649 D27 -0.79299 -0.00001 0.00000 -0.00003 -0.00003 -0.79302 D28 1.22006 0.00000 0.00000 0.00006 0.00006 1.22012 D29 0.59980 -0.00002 0.00000 -0.00008 -0.00008 0.59972 D30 -1.19621 0.00000 0.00000 -0.00017 -0.00017 -1.19638 D31 -2.94892 0.00000 0.00000 -0.00016 -0.00016 -2.94908 D32 -2.71105 -0.00001 0.00000 0.00004 0.00004 -2.71101 D33 1.77612 0.00000 0.00000 -0.00005 -0.00005 1.77608 D34 0.02342 0.00000 0.00000 -0.00005 -0.00005 0.02338 D35 -0.57397 0.00001 0.00000 0.00014 0.00014 -0.57383 D36 1.53264 0.00000 0.00000 0.00016 0.00016 1.53280 D37 -2.73749 0.00001 0.00000 0.00022 0.00022 -2.73727 D38 1.15163 0.00001 0.00000 0.00023 0.00023 1.15186 D39 -3.02495 0.00000 0.00000 0.00025 0.00025 -3.02470 D40 -1.01190 0.00001 0.00000 0.00031 0.00031 -1.01159 D41 2.95654 0.00000 0.00000 0.00023 0.00023 2.95677 D42 -1.22004 -0.00001 0.00000 0.00025 0.00025 -1.21979 D43 0.79301 0.00000 0.00000 0.00032 0.00032 0.79333 D44 1.03582 0.00000 0.00000 0.00036 0.00036 1.03618 D45 2.97893 -0.00001 0.00000 0.00019 0.00019 2.97913 D46 -1.19575 0.00000 0.00000 0.00032 0.00032 -1.19543 D47 -1.07203 0.00001 0.00000 0.00047 0.00047 -1.07155 D48 0.87109 0.00000 0.00000 0.00031 0.00031 0.87139 D49 2.97959 0.00001 0.00000 0.00044 0.00044 2.98002 D50 -3.13128 0.00000 0.00000 0.00038 0.00038 -3.13090 D51 -1.18817 -0.00001 0.00000 0.00021 0.00021 -1.18796 D52 0.92033 0.00000 0.00000 0.00034 0.00034 0.92067 D53 0.00042 0.00000 0.00000 -0.00047 -0.00047 -0.00005 D54 -1.85289 0.00001 0.00000 -0.00019 -0.00019 -1.85308 D55 1.79218 0.00000 0.00000 -0.00012 -0.00012 1.79206 D56 1.85345 -0.00001 0.00000 -0.00042 -0.00042 1.85304 D57 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00001 D58 -2.63797 -0.00001 0.00000 -0.00007 -0.00007 -2.63803 D59 -1.79208 0.00000 0.00000 -0.00023 -0.00023 -1.79231 D60 2.63780 0.00001 0.00000 0.00005 0.00005 2.63785 D61 -0.00031 0.00000 0.00000 0.00012 0.00012 -0.00019 D62 1.93918 0.00000 0.00000 0.00008 0.00008 1.93926 D63 -1.20532 0.00000 0.00000 -0.00002 -0.00002 -1.20534 D64 -0.00992 0.00000 0.00000 -0.00003 -0.00003 -0.00995 D65 3.12876 0.00000 0.00000 -0.00012 -0.00012 3.12864 D66 -2.68124 -0.00001 0.00000 -0.00026 -0.00026 -2.68150 D67 0.45744 -0.00001 0.00000 -0.00035 -0.00035 0.45709 D68 0.00009 0.00000 0.00000 -0.00018 -0.00018 -0.00009 D69 -2.16545 0.00000 0.00000 -0.00018 -0.00018 -2.16564 D70 2.08842 0.00000 0.00000 -0.00015 -0.00015 2.08826 D71 -2.08826 0.00000 0.00000 -0.00024 -0.00024 -2.08850 D72 2.02938 0.00000 0.00000 -0.00024 -0.00024 2.02914 D73 0.00007 0.00000 0.00000 -0.00021 -0.00021 -0.00015 D74 2.16563 0.00000 0.00000 -0.00018 -0.00018 2.16545 D75 0.00008 0.00000 0.00000 -0.00018 -0.00018 -0.00010 D76 -2.02923 0.00000 0.00000 -0.00016 -0.00016 -2.02939 D77 -1.93962 0.00001 0.00000 0.00043 0.00043 -1.93920 D78 1.20481 0.00001 0.00000 0.00055 0.00055 1.20536 D79 0.00967 0.00000 0.00000 0.00026 0.00026 0.00994 D80 -3.12908 0.00000 0.00000 0.00038 0.00038 -3.12869 D81 2.68151 0.00000 0.00000 0.00015 0.00015 2.68166 D82 -0.45724 0.00000 0.00000 0.00027 0.00027 -0.45697 D83 -0.01588 0.00000 0.00000 -0.00028 -0.00028 -0.01616 D84 3.12347 0.00000 0.00000 -0.00038 -0.00038 3.12309 D85 0.01597 0.00000 0.00000 0.00020 0.00020 0.01616 D86 -3.12333 0.00000 0.00000 0.00027 0.00027 -3.12306 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-6.135358D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1702 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1023 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3943 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0995 -DE/DX = 0.0 ! ! R9 R(4,6) 1.4897 -DE/DX = 0.0 ! ! R10 R(4,7) 2.1707 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1022 -DE/DX = 0.0 ! ! R12 R(5,7) 1.41 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.4882 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0926 -DE/DX = 0.0 ! ! R15 R(6,8) 1.522 -DE/DX = 0.0001 ! ! R16 R(6,19) 1.1262 -DE/DX = 0.0 ! ! R17 R(6,20) 1.124 -DE/DX = 0.0 ! ! R18 R(7,9) 1.4882 -DE/DX = 0.0 ! ! R19 R(7,21) 1.0926 -DE/DX = 0.0 ! ! R20 R(8,22) 1.124 -DE/DX = 0.0 ! ! R21 R(8,23) 1.1262 -DE/DX = 0.0 ! ! R22 R(9,10) 1.4097 -DE/DX = 0.0 ! ! R23 R(9,13) 1.2205 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4096 -DE/DX = 0.0 ! ! R25 R(11,12) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1156 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.767 -DE/DX = 0.0 ! ! A3 A(3,1,14) 120.3959 -DE/DX = 0.0 ! ! A4 A(1,2,5) 92.7314 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6931 -DE/DX = 0.0 ! ! A6 A(1,2,15) 120.4924 -DE/DX = 0.0 ! ! A7 A(5,2,8) 99.8097 -DE/DX = 0.0 ! ! A8 A(5,2,15) 97.535 -DE/DX = 0.0 ! ! A9 A(8,2,15) 115.8538 -DE/DX = 0.0 ! ! A10 A(1,3,4) 118.1144 -DE/DX = 0.0 ! ! A11 A(1,3,16) 120.3915 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.7721 -DE/DX = 0.0 ! ! A13 A(3,4,6) 119.7001 -DE/DX = 0.0 ! ! A14 A(3,4,7) 92.7325 -DE/DX = 0.0 ! ! A15 A(3,4,17) 120.4843 -DE/DX = 0.0 ! ! A16 A(6,4,7) 99.796 -DE/DX = 0.0 ! ! A17 A(6,4,17) 115.8506 -DE/DX = 0.0 ! ! A18 A(7,4,17) 97.5584 -DE/DX = 0.0 ! ! A19 A(2,5,7) 107.4358 -DE/DX = 0.0 ! ! A20 A(2,5,11) 99.5904 -DE/DX = 0.0 ! ! A21 A(2,5,18) 89.6426 -DE/DX = 0.0 ! ! A22 A(7,5,11) 106.983 -DE/DX = 0.0 ! ! A23 A(7,5,18) 125.9741 -DE/DX = 0.0 ! ! A24 A(11,5,18) 120.4108 -DE/DX = 0.0 ! ! A25 A(4,6,8) 113.5119 -DE/DX = 0.0 ! ! A26 A(4,6,19) 107.3142 -DE/DX = 0.0 ! ! A27 A(4,6,20) 110.245 -DE/DX = 0.0 ! ! A28 A(8,6,19) 109.1601 -DE/DX = 0.0 ! ! A29 A(8,6,20) 110.0326 -DE/DX = 0.0 ! ! A30 A(19,6,20) 106.2818 -DE/DX = 0.0 ! ! A31 A(4,7,5) 107.4409 -DE/DX = 0.0 ! ! A32 A(4,7,9) 99.5997 -DE/DX = 0.0 ! ! A33 A(4,7,21) 89.604 -DE/DX = 0.0 ! ! A34 A(5,7,9) 106.9902 -DE/DX = 0.0 ! ! A35 A(5,7,21) 125.9849 -DE/DX = 0.0 ! ! A36 A(9,7,21) 120.4066 -DE/DX = 0.0 ! ! A37 A(2,8,6) 113.5225 -DE/DX = 0.0 ! ! A38 A(2,8,22) 110.2413 -DE/DX = 0.0 ! ! A39 A(2,8,23) 107.3094 -DE/DX = 0.0 ! ! A40 A(6,8,22) 110.0292 -DE/DX = 0.0 ! ! A41 A(6,8,23) 109.1572 -DE/DX = 0.0 ! ! A42 A(22,8,23) 106.2856 -DE/DX = 0.0 ! ! A43 A(7,9,10) 109.0506 -DE/DX = 0.0 ! ! A44 A(7,9,13) 134.8525 -DE/DX = 0.0 ! ! A45 A(10,9,13) 116.0968 -DE/DX = 0.0 ! ! A46 A(9,10,11) 107.9135 -DE/DX = 0.0 ! ! A47 A(5,11,10) 109.0544 -DE/DX = 0.0 ! ! A48 A(5,11,12) 134.8436 -DE/DX = 0.0 ! ! A49 A(10,11,12) 116.1019 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 68.5663 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -34.3517 -DE/DX = 0.0 ! ! D3 D(3,1,2,15) 168.962 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) -101.7403 -DE/DX = 0.0 ! ! D5 D(14,1,2,8) 155.3416 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) -1.3446 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) -0.0033 -DE/DX = 0.0 ! ! D8 D(2,1,3,16) -170.3442 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) 170.3407 -DE/DX = 0.0 ! ! D10 D(14,1,3,16) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,5,7) -59.3914 -DE/DX = 0.0 ! ! D12 D(1,2,5,11) -170.7103 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 68.4707 -DE/DX = 0.0 ! ! D14 D(8,2,5,7) 61.374 -DE/DX = 0.0 ! ! D15 D(8,2,5,11) -49.9449 -DE/DX = 0.0 ! ! D16 D(8,2,5,18) -170.7639 -DE/DX = 0.0 ! ! D17 D(15,2,5,7) 179.3611 -DE/DX = 0.0 ! ! D18 D(15,2,5,11) 68.0421 -DE/DX = 0.0 ! ! D19 D(15,2,5,18) -52.7769 -DE/DX = 0.0 ! ! D20 D(1,2,8,6) 32.8728 -DE/DX = 0.0 ! ! D21 D(1,2,8,22) 156.8341 -DE/DX = 0.0 ! ! D22 D(1,2,8,23) -87.8265 -DE/DX = 0.0 ! ! D23 D(5,2,8,6) -66.0015 -DE/DX = 0.0 ! ! D24 D(5,2,8,22) 57.9598 -DE/DX = 0.0 ! ! D25 D(5,2,8,23) 173.2992 -DE/DX = 0.0 ! ! D26 D(15,2,8,6) -169.3965 -DE/DX = 0.0 ! ! D27 D(15,2,8,22) -45.4352 -DE/DX = 0.0 ! ! D28 D(15,2,8,23) 69.9042 -DE/DX = 0.0 ! ! D29 D(1,3,4,6) 34.366 -DE/DX = 0.0 ! ! D30 D(1,3,4,7) -68.5381 -DE/DX = 0.0 ! ! D31 D(1,3,4,17) -168.9606 -DE/DX = 0.0 ! ! D32 D(16,3,4,6) -155.3315 -DE/DX = 0.0 ! ! D33 D(16,3,4,7) 101.7644 -DE/DX = 0.0 ! ! D34 D(16,3,4,17) 1.3419 -DE/DX = 0.0 ! ! D35 D(3,4,6,8) -32.8858 -DE/DX = 0.0 ! ! D36 D(3,4,6,19) 87.8139 -DE/DX = 0.0 ! ! D37 D(3,4,6,20) -156.8466 -DE/DX = 0.0 ! ! D38 D(7,4,6,8) 65.9834 -DE/DX = 0.0 ! ! D39 D(7,4,6,19) -173.317 -DE/DX = 0.0 ! ! D40 D(7,4,6,20) -57.9774 -DE/DX = 0.0 ! ! D41 D(17,4,6,8) 169.397 -DE/DX = 0.0 ! ! D42 D(17,4,6,19) -69.9033 -DE/DX = 0.0 ! ! D43 D(17,4,6,20) 45.4362 -DE/DX = 0.0 ! ! D44 D(3,4,7,5) 59.3481 -DE/DX = 0.0 ! ! D45 D(3,4,7,9) 170.6802 -DE/DX = 0.0 ! ! D46 D(3,4,7,21) -68.5116 -DE/DX = 0.0 ! ! D47 D(6,4,7,5) -61.4226 -DE/DX = 0.0 ! ! D48 D(6,4,7,9) 49.9095 -DE/DX = 0.0 ! ! D49 D(6,4,7,21) 170.7177 -DE/DX = 0.0 ! ! D50 D(17,4,7,5) -179.4092 -DE/DX = 0.0 ! ! D51 D(17,4,7,9) -68.0771 -DE/DX = 0.0 ! ! D52 D(17,4,7,21) 52.7311 -DE/DX = 0.0 ! ! D53 D(2,5,7,4) 0.0239 -DE/DX = 0.0 ! ! D54 D(2,5,7,9) -106.1628 -DE/DX = 0.0 ! ! D55 D(2,5,7,21) 102.6845 -DE/DX = 0.0 ! ! D56 D(11,5,7,4) 106.1949 -DE/DX = 0.0 ! ! D57 D(11,5,7,9) 0.0083 -DE/DX = 0.0 ! ! D58 D(11,5,7,21) -151.1444 -DE/DX = 0.0 ! ! D59 D(18,5,7,4) -102.6785 -DE/DX = 0.0 ! ! D60 D(18,5,7,9) 151.1348 -DE/DX = 0.0 ! ! D61 D(18,5,7,21) -0.0179 -DE/DX = 0.0 ! ! D62 D(2,5,11,10) 111.1068 -DE/DX = 0.0 ! ! D63 D(2,5,11,12) -69.06 -DE/DX = 0.0 ! ! D64 D(7,5,11,10) -0.5683 -DE/DX = 0.0 ! ! D65 D(7,5,11,12) 179.2649 -DE/DX = 0.0 ! ! D66 D(18,5,11,10) -153.6239 -DE/DX = 0.0 ! ! D67 D(18,5,11,12) 26.2094 -DE/DX = 0.0 ! ! D68 D(4,6,8,2) 0.0051 -DE/DX = 0.0 ! ! D69 D(4,6,8,22) -124.0714 -DE/DX = 0.0 ! ! D70 D(4,6,8,23) 119.6574 -DE/DX = 0.0 ! ! D71 D(19,6,8,2) -119.6484 -DE/DX = 0.0 ! ! D72 D(19,6,8,22) 116.2751 -DE/DX = 0.0 ! ! D73 D(19,6,8,23) 0.0039 -DE/DX = 0.0 ! ! D74 D(20,6,8,2) 124.0813 -DE/DX = 0.0 ! ! D75 D(20,6,8,22) 0.0048 -DE/DX = 0.0 ! ! D76 D(20,6,8,23) -116.2663 -DE/DX = 0.0 ! ! D77 D(4,7,9,10) -111.1322 -DE/DX = 0.0 ! ! D78 D(4,7,9,13) 69.0306 -DE/DX = 0.0 ! ! D79 D(5,7,9,10) 0.5543 -DE/DX = 0.0 ! ! D80 D(5,7,9,13) -179.2828 -DE/DX = 0.0 ! ! D81 D(21,7,9,10) 153.6392 -DE/DX = 0.0 ! ! D82 D(21,7,9,13) -26.1979 -DE/DX = 0.0 ! ! D83 D(7,9,10,11) -0.9098 -DE/DX = 0.0 ! ! D84 D(13,9,10,11) 178.9616 -DE/DX = 0.0 ! ! D85 D(9,10,11,5) 0.915 -DE/DX = 0.0 ! ! D86 D(9,10,11,12) -178.9534 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867750 0.704987 -0.624245 2 6 0 1.245165 0.850830 0.614768 3 6 0 1.060512 0.515279 -1.748282 4 6 0 -0.321525 0.482577 -1.566726 5 6 0 0.574490 -1.213054 0.637085 6 6 0 -0.949196 1.339252 -0.522029 7 6 0 -0.240779 -1.404659 -0.497284 8 6 0 -0.069632 1.545947 0.702765 9 6 0 -1.646804 -1.477013 -0.015083 10 8 0 -1.661734 -1.317088 1.385393 11 6 0 -0.328833 -1.167452 1.818921 12 8 0 -0.166734 -1.037226 3.021618 13 8 0 -2.732488 -1.639678 -0.548500 14 1 0 2.957846 0.580083 -0.694713 15 1 0 1.836199 0.820815 1.544698 16 1 0 1.507685 0.239266 -2.714064 17 1 0 -0.985382 0.157578 -2.384410 18 1 0 1.610886 -1.541500 0.745473 19 1 0 -1.166428 2.338433 -0.993962 20 1 0 -1.942916 0.913060 -0.214952 21 1 0 0.053339 -1.907256 -1.421746 22 1 0 -0.618345 1.224237 1.629496 23 1 0 0.140254 2.645532 0.825716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394287 0.000000 3 C 1.396811 2.393888 0.000000 4 C 2.393879 2.710912 1.394294 0.000000 5 C 2.634836 2.170236 2.985520 2.921436 0.000000 6 C 2.889277 2.519143 2.494304 1.489716 3.190522 7 C 2.985401 2.920946 2.635245 2.170687 1.410025 8 C 2.494317 1.489839 2.889141 2.518888 2.833954 9 C 4.181422 3.765508 3.781900 2.829126 2.330053 10 O 4.537035 3.707262 4.537412 3.708094 2.360400 11 C 3.781543 2.828589 4.181722 3.766332 1.488223 12 O 4.524018 3.369145 5.164140 4.835975 2.503262 13 O 5.163853 4.835033 4.524396 3.369494 3.538887 14 H 1.099490 2.172861 2.171194 3.394729 3.266408 15 H 2.172263 1.102267 3.396876 3.801465 2.559745 16 H 2.171149 3.394709 1.099492 2.172923 3.769653 17 H 3.396792 3.801448 2.172163 1.102242 3.666233 18 H 2.643636 2.423650 3.279034 3.630064 1.092585 19 H 3.465699 3.258336 2.975256 2.118047 4.278337 20 H 3.838227 3.294870 3.395572 2.154419 3.403478 21 H 3.279010 3.629722 2.643804 2.423395 2.234345 22 H 3.395532 2.154478 3.838042 3.294540 2.889312 23 H 2.975289 2.118084 3.465591 3.258127 3.887522 6 7 8 9 10 6 C 0.000000 7 C 2.833993 0.000000 8 C 1.521997 3.189904 0.000000 9 C 2.945335 1.488173 3.484403 0.000000 10 O 3.346956 2.360351 3.346303 1.409656 0.000000 11 C 3.485465 2.329985 2.945424 2.279572 1.409597 12 O 4.337894 3.538808 3.472649 3.406695 2.233961 13 O 3.472010 2.503292 4.336436 1.220534 2.233947 14 H 3.983859 3.769534 3.471522 5.088846 5.409864 15 H 3.506931 3.665552 2.206097 4.454688 4.102627 16 H 3.471491 3.267067 3.983725 4.492318 5.410453 17 H 2.205929 2.560519 3.506681 2.953485 4.104084 18 H 4.057008 2.234242 3.515437 3.345916 3.342141 19 H 1.126176 3.887705 2.170225 3.968198 4.389703 20 H 1.124018 2.889430 2.179895 2.416626 2.759298 21 H 3.514880 1.092583 4.056265 2.248177 3.342126 22 H 2.179851 3.402476 1.124017 3.325525 2.758003 23 H 2.170181 4.277799 1.126169 4.571203 4.388936 11 12 13 14 15 11 C 0.000000 12 O 1.220538 0.000000 13 O 3.406647 4.437543 0.000000 14 H 4.491603 5.117598 6.109716 0.000000 15 H 2.952248 3.105696 5.595392 2.516150 0.000000 16 H 5.089166 6.109922 5.118512 2.509362 4.310821 17 H 4.455867 5.596684 3.106939 4.310758 4.882530 18 H 2.248269 2.931733 4.533090 2.896473 2.504009 19 H 4.572210 5.340350 4.298412 4.493437 4.214704 20 H 3.327227 4.175383 2.692796 4.935435 4.169724 21 H 3.345936 4.533086 2.931721 3.892505 4.406899 22 H 2.416583 2.693728 4.173162 4.313471 2.488921 23 H 3.968041 4.298712 5.338927 3.810067 2.592829 16 17 18 19 20 16 H 0.000000 17 H 2.516094 0.000000 18 H 3.892322 4.407226 0.000000 19 H 3.810005 2.592731 5.078680 0.000000 20 H 4.313492 2.488809 4.424567 1.800411 0.000000 21 H 2.897027 2.503837 2.693802 4.438097 3.659996 22 H 4.935250 4.169402 3.660638 2.902475 2.292009 23 H 4.493332 4.214484 4.438517 2.261184 2.902421 21 22 23 21 H 0.000000 22 H 4.423515 0.000000 23 H 5.078043 1.800448 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306108 -0.699613 -0.663390 2 6 0 1.369923 -1.355789 0.134749 3 6 0 2.306962 0.697198 -0.663938 4 6 0 1.371518 1.355122 0.133644 5 6 0 -0.292362 -0.705316 -1.099599 6 6 0 0.966597 0.761587 1.438638 7 6 0 -0.291955 0.704709 -1.099929 8 6 0 0.965636 -0.760410 1.439240 9 6 0 -1.424755 1.140093 -0.238613 10 8 0 -2.077482 0.000615 0.273899 11 6 0 -1.425618 -1.139478 -0.238180 12 8 0 -1.886756 -2.218261 0.098411 13 8 0 -1.885080 2.219282 0.097774 14 1 0 2.913994 -1.256582 -1.390809 15 1 0 1.210187 -2.441553 0.031826 16 1 0 2.915558 1.252780 -1.391827 17 1 0 1.213192 2.440975 0.029748 18 1 0 0.065503 -1.347414 -1.907921 19 1 0 1.693965 1.131057 2.214977 20 1 0 -0.043835 1.147384 1.744588 21 1 0 0.066483 1.346388 -1.908328 22 1 0 -0.045329 -1.144625 1.745415 23 1 0 1.692492 -1.130127 2.215928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200915 0.8808082 0.6753975 ********************************************************************** 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 -- -1.55557 -1.45670 -1.44458 -1.36912 -1.23242 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97164 -0.89235 -0.86946 Alpha occ. eigenvalues -- -0.83227 -0.81031 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54277 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46963 -0.45537 -0.45531 -0.44545 Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04046 -0.02011 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10606 0.11563 0.11891 Alpha virt. eigenvalues -- 0.12346 0.12755 0.13249 0.13833 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148922 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080728 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205063 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151495 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205274 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151506 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677296 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.264504 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.677325 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263257 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263245 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859928 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861867 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861907 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829382 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897099 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892506 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829368 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892523 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897103 Mulliken charges: 1 1 C -0.148922 2 C -0.080784 3 C -0.148995 4 C -0.080728 5 C -0.205063 6 C -0.151495 7 C -0.205274 8 C -0.151506 9 C 0.322704 10 O -0.264504 11 C 0.322675 12 O -0.263257 13 O -0.263245 14 H 0.140072 15 H 0.138133 16 H 0.140078 17 H 0.138093 18 H 0.170618 19 H 0.102901 20 H 0.107494 21 H 0.170632 22 H 0.107477 23 H 0.102897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008850 2 C 0.057348 3 C -0.008917 4 C 0.057365 5 C -0.034445 6 C 0.058900 7 C -0.034643 8 C 0.058868 9 C 0.322704 10 O -0.264504 11 C 0.322675 12 O -0.263257 13 O -0.263245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2710 Y= -0.0019 Z= -1.7793 Tot= 5.5633 N-N= 4.705574492212D+02 E-N=-8.432660068805D+02 KE=-4.715052255284D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RAM1|ZDO|C10H10O3|LX1311|03-Dec-201 3|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||[No Title]| |0,1|C,1.8677495537,0.7049872964,-0.6242449302|C,1.2451645378,0.850830 3018,0.6147682132|C,1.0605118623,0.51527862,-1.748282099|C,-0.32152461 76,0.4825766084,-1.5667258049|C,0.5744897956,-1.2130544664,0.637085082 7|C,-0.9491957139,1.339251689,-0.5220292585|C,-0.2407792085,-1.4046592 718,-0.4972844454|C,-0.0696320418,1.5459470487,0.7027649801|C,-1.64680 43064,-1.4770131001,-0.0150828919|O,-1.6617344463,-1.3170882993,1.3853 928297|C,-0.3288327755,-1.1674522047,1.8189212823|O,-0.1667336472,-1.0 372258659,3.0216175463|O,-2.7324881863,-1.6396780185,-0.548500493|H,2. 9578461515,0.5800834172,-0.6947134818|H,1.8361994634,0.8208145817,1.54 46984696|H,1.5076854907,0.239265616,-2.7140638474|H,-0.9853822249,0.15 75775972,-2.3844095765|H,1.6108860834,-1.5415002565,0.7454730095|H,-1. 1664278203,2.3384328474,-0.9939617463|H,-1.942916279,0.9130599682,-0.2 149518104|H,0.0533390489,-1.9072562442,-1.421745996|H,-0.6183453028,1. 2242367438,1.6294961481|H,0.1402537335,2.6455318419,0.82571607||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=2.980e-009|RMSF=2.574e -005|Dipole=1.6222482,0.7107602,-1.2859935|PG=C01 [X(C10H10O3)]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:22:09 2013. 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=1,25=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=2,8=2,9=2,10=2,18=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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.chk" ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8677495537,0.7049872964,-0.6242449302 C,0,1.2451645378,0.8508303018,0.6147682132 C,0,1.0605118623,0.51527862,-1.748282099 C,0,-0.3215246176,0.4825766084,-1.5667258049 C,0,0.5744897956,-1.2130544664,0.6370850827 C,0,-0.9491957139,1.339251689,-0.5220292585 C,0,-0.2407792085,-1.4046592718,-0.4972844454 C,0,-0.0696320418,1.5459470487,0.7027649801 C,0,-1.6468043064,-1.4770131001,-0.0150828919 O,0,-1.6617344463,-1.3170882993,1.3853928297 C,0,-0.3288327755,-1.1674522047,1.8189212823 O,0,-0.1667336472,-1.0372258659,3.0216175463 O,0,-2.7324881863,-1.6396780185,-0.548500493 H,0,2.9578461515,0.5800834172,-0.6947134818 H,0,1.8361994634,0.8208145817,1.5446984696 H,0,1.5076854907,0.239265616,-2.7140638474 H,0,-0.9853822249,0.1575775972,-2.3844095765 H,0,1.6108860834,-1.5415002565,0.7454730095 H,0,-1.1664278203,2.3384328474,-0.9939617463 H,0,-1.942916279,0.9130599682,-0.2149518104 H,0,0.0533390489,-1.9072562442,-1.421745996 H,0,-0.6183453028,1.2242367438,1.6294961481 H,0,0.1402537335,2.6455318419,0.82571607 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1702 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3943 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0995 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.4897 calculate D2E/DX2 analytically ! ! R10 R(4,7) 2.1707 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.1022 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.41 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.4882 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.522 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(6,20) 1.124 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(7,21) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(8,22) 1.124 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.4097 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1156 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.767 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 120.3959 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 92.7314 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.6931 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 120.4924 calculate D2E/DX2 analytically ! ! A7 A(5,2,8) 99.8097 calculate D2E/DX2 analytically ! ! A8 A(5,2,15) 97.535 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 115.8538 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 118.1144 calculate D2E/DX2 analytically ! ! A11 A(1,3,16) 120.3915 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 120.7721 calculate D2E/DX2 analytically ! ! A13 A(3,4,6) 119.7001 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 92.7325 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 120.4843 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 99.796 calculate D2E/DX2 analytically ! ! A17 A(6,4,17) 115.8506 calculate D2E/DX2 analytically ! ! A18 A(7,4,17) 97.5584 calculate D2E/DX2 analytically ! ! A19 A(2,5,7) 107.4358 calculate D2E/DX2 analytically ! ! A20 A(2,5,11) 99.5904 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 89.6426 calculate D2E/DX2 analytically ! ! A22 A(7,5,11) 106.983 calculate D2E/DX2 analytically ! ! A23 A(7,5,18) 125.9741 calculate D2E/DX2 analytically ! ! A24 A(11,5,18) 120.4108 calculate D2E/DX2 analytically ! ! A25 A(4,6,8) 113.5119 calculate D2E/DX2 analytically ! ! A26 A(4,6,19) 107.3142 calculate D2E/DX2 analytically ! ! A27 A(4,6,20) 110.245 calculate D2E/DX2 analytically ! ! A28 A(8,6,19) 109.1601 calculate D2E/DX2 analytically ! ! A29 A(8,6,20) 110.0326 calculate D2E/DX2 analytically ! ! A30 A(19,6,20) 106.2818 calculate D2E/DX2 analytically ! ! A31 A(4,7,5) 107.4409 calculate D2E/DX2 analytically ! ! A32 A(4,7,9) 99.5997 calculate D2E/DX2 analytically ! ! A33 A(4,7,21) 89.604 calculate D2E/DX2 analytically ! ! A34 A(5,7,9) 106.9902 calculate D2E/DX2 analytically ! ! A35 A(5,7,21) 125.9849 calculate D2E/DX2 analytically ! ! A36 A(9,7,21) 120.4066 calculate D2E/DX2 analytically ! ! A37 A(2,8,6) 113.5225 calculate D2E/DX2 analytically ! ! A38 A(2,8,22) 110.2413 calculate D2E/DX2 analytically ! ! A39 A(2,8,23) 107.3094 calculate D2E/DX2 analytically ! ! A40 A(6,8,22) 110.0292 calculate D2E/DX2 analytically ! ! A41 A(6,8,23) 109.1572 calculate D2E/DX2 analytically ! ! A42 A(22,8,23) 106.2856 calculate D2E/DX2 analytically ! ! A43 A(7,9,10) 109.0506 calculate D2E/DX2 analytically ! ! A44 A(7,9,13) 134.8525 calculate D2E/DX2 analytically ! ! A45 A(10,9,13) 116.0968 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 107.9135 calculate D2E/DX2 analytically ! ! A47 A(5,11,10) 109.0544 calculate D2E/DX2 analytically ! ! A48 A(5,11,12) 134.8436 calculate D2E/DX2 analytically ! ! A49 A(10,11,12) 116.1019 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 68.5663 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -34.3517 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,15) 168.962 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) -101.7403 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,8) 155.3416 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) -1.3446 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) -0.0033 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,16) -170.3442 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,4) 170.3407 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,16) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,7) -59.3914 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,11) -170.7103 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 68.4707 calculate D2E/DX2 analytically ! ! D14 D(8,2,5,7) 61.374 calculate D2E/DX2 analytically ! ! D15 D(8,2,5,11) -49.9449 calculate D2E/DX2 analytically ! ! D16 D(8,2,5,18) -170.7639 calculate D2E/DX2 analytically ! ! D17 D(15,2,5,7) 179.3611 calculate D2E/DX2 analytically ! ! D18 D(15,2,5,11) 68.0421 calculate D2E/DX2 analytically ! ! D19 D(15,2,5,18) -52.7769 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,6) 32.8728 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,22) 156.8341 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,23) -87.8265 calculate D2E/DX2 analytically ! ! D23 D(5,2,8,6) -66.0015 calculate D2E/DX2 analytically ! ! D24 D(5,2,8,22) 57.9598 calculate D2E/DX2 analytically ! ! D25 D(5,2,8,23) 173.2992 calculate D2E/DX2 analytically ! ! D26 D(15,2,8,6) -169.3965 calculate D2E/DX2 analytically ! ! D27 D(15,2,8,22) -45.4352 calculate D2E/DX2 analytically ! ! D28 D(15,2,8,23) 69.9042 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,6) 34.366 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,7) -68.5381 calculate D2E/DX2 analytically ! ! D31 D(1,3,4,17) -168.9606 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,6) -155.3315 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,7) 101.7644 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,17) 1.3419 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,8) -32.8858 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,19) 87.8139 calculate D2E/DX2 analytically ! ! D37 D(3,4,6,20) -156.8466 calculate D2E/DX2 analytically ! ! D38 D(7,4,6,8) 65.9834 calculate D2E/DX2 analytically ! ! D39 D(7,4,6,19) -173.317 calculate D2E/DX2 analytically ! ! D40 D(7,4,6,20) -57.9774 calculate D2E/DX2 analytically ! ! D41 D(17,4,6,8) 169.397 calculate D2E/DX2 analytically ! ! D42 D(17,4,6,19) -69.9033 calculate D2E/DX2 analytically ! ! D43 D(17,4,6,20) 45.4362 calculate D2E/DX2 analytically ! ! D44 D(3,4,7,5) 59.3481 calculate D2E/DX2 analytically ! ! D45 D(3,4,7,9) 170.6802 calculate D2E/DX2 analytically ! ! D46 D(3,4,7,21) -68.5116 calculate D2E/DX2 analytically ! ! D47 D(6,4,7,5) -61.4226 calculate D2E/DX2 analytically ! ! D48 D(6,4,7,9) 49.9095 calculate D2E/DX2 analytically ! ! D49 D(6,4,7,21) 170.7177 calculate D2E/DX2 analytically ! ! D50 D(17,4,7,5) -179.4092 calculate D2E/DX2 analytically ! ! D51 D(17,4,7,9) -68.0771 calculate D2E/DX2 analytically ! ! D52 D(17,4,7,21) 52.7311 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,4) 0.0239 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,9) -106.1628 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,21) 102.6845 calculate D2E/DX2 analytically ! ! D56 D(11,5,7,4) 106.1949 calculate D2E/DX2 analytically ! ! D57 D(11,5,7,9) 0.0083 calculate D2E/DX2 analytically ! ! D58 D(11,5,7,21) -151.1444 calculate D2E/DX2 analytically ! ! D59 D(18,5,7,4) -102.6785 calculate D2E/DX2 analytically ! ! D60 D(18,5,7,9) 151.1348 calculate D2E/DX2 analytically ! ! D61 D(18,5,7,21) -0.0179 calculate D2E/DX2 analytically ! ! D62 D(2,5,11,10) 111.1068 calculate D2E/DX2 analytically ! ! D63 D(2,5,11,12) -69.06 calculate D2E/DX2 analytically ! ! D64 D(7,5,11,10) -0.5683 calculate D2E/DX2 analytically ! ! D65 D(7,5,11,12) 179.2649 calculate D2E/DX2 analytically ! ! D66 D(18,5,11,10) -153.6239 calculate D2E/DX2 analytically ! ! D67 D(18,5,11,12) 26.2094 calculate D2E/DX2 analytically ! ! D68 D(4,6,8,2) 0.0051 calculate D2E/DX2 analytically ! ! D69 D(4,6,8,22) -124.0714 calculate D2E/DX2 analytically ! ! D70 D(4,6,8,23) 119.6574 calculate D2E/DX2 analytically ! ! D71 D(19,6,8,2) -119.6484 calculate D2E/DX2 analytically ! ! D72 D(19,6,8,22) 116.2751 calculate D2E/DX2 analytically ! ! D73 D(19,6,8,23) 0.0039 calculate D2E/DX2 analytically ! ! D74 D(20,6,8,2) 124.0813 calculate D2E/DX2 analytically ! ! D75 D(20,6,8,22) 0.0048 calculate D2E/DX2 analytically ! ! D76 D(20,6,8,23) -116.2663 calculate D2E/DX2 analytically ! ! D77 D(4,7,9,10) -111.1322 calculate D2E/DX2 analytically ! ! D78 D(4,7,9,13) 69.0306 calculate D2E/DX2 analytically ! ! D79 D(5,7,9,10) 0.5543 calculate D2E/DX2 analytically ! ! D80 D(5,7,9,13) -179.2828 calculate D2E/DX2 analytically ! ! D81 D(21,7,9,10) 153.6392 calculate D2E/DX2 analytically ! ! D82 D(21,7,9,13) -26.1979 calculate D2E/DX2 analytically ! ! D83 D(7,9,10,11) -0.9098 calculate D2E/DX2 analytically ! ! D84 D(13,9,10,11) 178.9616 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,5) 0.915 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,12) -178.9534 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 1.867750 0.704987 -0.624245 2 6 0 1.245165 0.850830 0.614768 3 6 0 1.060512 0.515279 -1.748282 4 6 0 -0.321525 0.482577 -1.566726 5 6 0 0.574490 -1.213054 0.637085 6 6 0 -0.949196 1.339252 -0.522029 7 6 0 -0.240779 -1.404659 -0.497284 8 6 0 -0.069632 1.545947 0.702765 9 6 0 -1.646804 -1.477013 -0.015083 10 8 0 -1.661734 -1.317088 1.385393 11 6 0 -0.328833 -1.167452 1.818921 12 8 0 -0.166734 -1.037226 3.021618 13 8 0 -2.732488 -1.639678 -0.548500 14 1 0 2.957846 0.580083 -0.694713 15 1 0 1.836199 0.820815 1.544698 16 1 0 1.507685 0.239266 -2.714064 17 1 0 -0.985382 0.157578 -2.384410 18 1 0 1.610886 -1.541500 0.745473 19 1 0 -1.166428 2.338433 -0.993962 20 1 0 -1.942916 0.913060 -0.214952 21 1 0 0.053339 -1.907256 -1.421746 22 1 0 -0.618345 1.224237 1.629496 23 1 0 0.140254 2.645532 0.825716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394287 0.000000 3 C 1.396811 2.393888 0.000000 4 C 2.393879 2.710912 1.394294 0.000000 5 C 2.634836 2.170236 2.985520 2.921436 0.000000 6 C 2.889277 2.519143 2.494304 1.489716 3.190522 7 C 2.985401 2.920946 2.635245 2.170687 1.410025 8 C 2.494317 1.489839 2.889141 2.518888 2.833954 9 C 4.181422 3.765508 3.781900 2.829126 2.330053 10 O 4.537035 3.707262 4.537412 3.708094 2.360400 11 C 3.781543 2.828589 4.181722 3.766332 1.488223 12 O 4.524018 3.369145 5.164140 4.835975 2.503262 13 O 5.163853 4.835033 4.524396 3.369494 3.538887 14 H 1.099490 2.172861 2.171194 3.394729 3.266408 15 H 2.172263 1.102267 3.396876 3.801465 2.559745 16 H 2.171149 3.394709 1.099492 2.172923 3.769653 17 H 3.396792 3.801448 2.172163 1.102242 3.666233 18 H 2.643636 2.423650 3.279034 3.630064 1.092585 19 H 3.465699 3.258336 2.975256 2.118047 4.278337 20 H 3.838227 3.294870 3.395572 2.154419 3.403478 21 H 3.279010 3.629722 2.643804 2.423395 2.234345 22 H 3.395532 2.154478 3.838042 3.294540 2.889312 23 H 2.975289 2.118084 3.465591 3.258127 3.887522 6 7 8 9 10 6 C 0.000000 7 C 2.833993 0.000000 8 C 1.521997 3.189904 0.000000 9 C 2.945335 1.488173 3.484403 0.000000 10 O 3.346956 2.360351 3.346303 1.409656 0.000000 11 C 3.485465 2.329985 2.945424 2.279572 1.409597 12 O 4.337894 3.538808 3.472649 3.406695 2.233961 13 O 3.472010 2.503292 4.336436 1.220534 2.233947 14 H 3.983859 3.769534 3.471522 5.088846 5.409864 15 H 3.506931 3.665552 2.206097 4.454688 4.102627 16 H 3.471491 3.267067 3.983725 4.492318 5.410453 17 H 2.205929 2.560519 3.506681 2.953485 4.104084 18 H 4.057008 2.234242 3.515437 3.345916 3.342141 19 H 1.126176 3.887705 2.170225 3.968198 4.389703 20 H 1.124018 2.889430 2.179895 2.416626 2.759298 21 H 3.514880 1.092583 4.056265 2.248177 3.342126 22 H 2.179851 3.402476 1.124017 3.325525 2.758003 23 H 2.170181 4.277799 1.126169 4.571203 4.388936 11 12 13 14 15 11 C 0.000000 12 O 1.220538 0.000000 13 O 3.406647 4.437543 0.000000 14 H 4.491603 5.117598 6.109716 0.000000 15 H 2.952248 3.105696 5.595392 2.516150 0.000000 16 H 5.089166 6.109922 5.118512 2.509362 4.310821 17 H 4.455867 5.596684 3.106939 4.310758 4.882530 18 H 2.248269 2.931733 4.533090 2.896473 2.504009 19 H 4.572210 5.340350 4.298412 4.493437 4.214704 20 H 3.327227 4.175383 2.692796 4.935435 4.169724 21 H 3.345936 4.533086 2.931721 3.892505 4.406899 22 H 2.416583 2.693728 4.173162 4.313471 2.488921 23 H 3.968041 4.298712 5.338927 3.810067 2.592829 16 17 18 19 20 16 H 0.000000 17 H 2.516094 0.000000 18 H 3.892322 4.407226 0.000000 19 H 3.810005 2.592731 5.078680 0.000000 20 H 4.313492 2.488809 4.424567 1.800411 0.000000 21 H 2.897027 2.503837 2.693802 4.438097 3.659996 22 H 4.935250 4.169402 3.660638 2.902475 2.292009 23 H 4.493332 4.214484 4.438517 2.261184 2.902421 21 22 23 21 H 0.000000 22 H 4.423515 0.000000 23 H 5.078043 1.800448 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306108 -0.699613 -0.663390 2 6 0 1.369923 -1.355789 0.134749 3 6 0 2.306962 0.697198 -0.663938 4 6 0 1.371518 1.355122 0.133644 5 6 0 -0.292362 -0.705316 -1.099599 6 6 0 0.966597 0.761587 1.438638 7 6 0 -0.291955 0.704709 -1.099929 8 6 0 0.965636 -0.760410 1.439240 9 6 0 -1.424755 1.140093 -0.238613 10 8 0 -2.077482 0.000615 0.273899 11 6 0 -1.425618 -1.139478 -0.238180 12 8 0 -1.886756 -2.218261 0.098411 13 8 0 -1.885080 2.219282 0.097774 14 1 0 2.913994 -1.256582 -1.390809 15 1 0 1.210187 -2.441553 0.031826 16 1 0 2.915558 1.252780 -1.391827 17 1 0 1.213192 2.440975 0.029748 18 1 0 0.065503 -1.347414 -1.907921 19 1 0 1.693965 1.131057 2.214977 20 1 0 -0.043835 1.147384 1.744588 21 1 0 0.066483 1.346388 -1.908328 22 1 0 -0.045329 -1.144625 1.745415 23 1 0 1.692492 -1.130127 2.215928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200915 0.8808082 0.6753975 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 470.5574492212 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder 2\lxts-initialguessda2.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) = -0.504197902736E-01 A.U. after 2 cycles NFock= 1 Conv=0.28D-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=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.44D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.44D-09 Max=9.03D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 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 -- -1.55557 -1.45670 -1.44457 -1.36912 -1.23242 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97164 -0.89235 -0.86946 Alpha occ. eigenvalues -- -0.83227 -0.81031 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54277 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46963 -0.45537 -0.45531 -0.44545 Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04046 -0.02011 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10606 0.11563 0.11891 Alpha virt. eigenvalues -- 0.12346 0.12755 0.13249 0.13833 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148922 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080728 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205063 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151495 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205274 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151506 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677296 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.264504 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.677325 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263257 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263245 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859928 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861867 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861907 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829382 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897099 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892506 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829368 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892523 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897103 Mulliken charges: 1 1 C -0.148922 2 C -0.080784 3 C -0.148995 4 C -0.080728 5 C -0.205063 6 C -0.151495 7 C -0.205274 8 C -0.151506 9 C 0.322704 10 O -0.264504 11 C 0.322675 12 O -0.263257 13 O -0.263245 14 H 0.140072 15 H 0.138133 16 H 0.140078 17 H 0.138093 18 H 0.170618 19 H 0.102901 20 H 0.107494 21 H 0.170632 22 H 0.107477 23 H 0.102897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008850 2 C 0.057348 3 C -0.008917 4 C 0.057365 5 C -0.034445 6 C 0.058900 7 C -0.034643 8 C 0.058868 9 C 0.322704 10 O -0.264504 11 C 0.322675 12 O -0.263257 13 O -0.263245 APT charges: 1 1 C -0.156916 2 C -0.119879 3 C -0.157267 4 C -0.119351 5 C -0.135594 6 C -0.063177 7 C -0.136274 8 C -0.063109 9 C 1.155044 10 O -0.819553 11 C 1.154851 12 O -0.718127 13 O -0.718121 14 H 0.140649 15 H 0.098438 16 H 0.140657 17 H 0.098336 18 H 0.094419 19 H 0.058145 20 H 0.057121 21 H 0.094469 22 H 0.057089 23 H 0.058130 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016267 2 C -0.021441 3 C -0.016609 4 C -0.021015 5 C -0.041175 6 C 0.052089 7 C -0.041805 8 C 0.052110 9 C 1.155044 10 O -0.819553 11 C 1.154851 12 O -0.718127 13 O -0.718121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2710 Y= -0.0019 Z= -1.7793 Tot= 5.5633 N-N= 4.705574492212D+02 E-N=-8.432660068776D+02 KE=-4.715052255273D+01 Exact polarizability: 112.795 0.006 122.735 -7.082 -0.001 70.265 Approx polarizability: 87.598 0.008 117.864 -8.123 -0.005 51.674 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 --- -811.8988 -3.3234 -2.7215 -1.7581 -0.0046 0.1846 Low frequencies --- 0.6738 60.7181 123.8048 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3461107 16.5457540 8.9889625 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 -- -811.8988 60.7179 123.8048 Red. masses -- 7.0431 4.4883 7.1665 Frc consts -- 2.7354 0.0097 0.0647 IR Inten -- 97.0281 0.5530 0.0408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 -0.08 -0.15 -0.02 2 6 0.32 -0.07 0.16 -0.10 0.04 0.12 -0.15 -0.06 -0.03 3 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 0.08 -0.15 0.02 4 6 0.32 0.07 0.16 0.10 0.04 -0.12 0.15 -0.06 0.03 5 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 0.01 0.18 -0.06 6 6 0.00 0.00 0.00 0.10 0.18 -0.05 0.04 -0.04 0.00 7 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 -0.01 0.18 0.06 8 6 0.00 0.00 0.00 -0.10 0.18 0.05 -0.05 -0.04 0.00 9 6 -0.02 0.00 0.01 0.00 -0.04 0.09 -0.11 0.07 0.00 10 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 11 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 0.11 0.07 0.00 12 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 0.33 0.01 0.11 13 8 0.01 0.00 0.00 0.01 -0.07 0.19 -0.33 0.01 -0.11 14 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 -0.15 -0.21 -0.04 15 1 0.04 -0.02 0.05 -0.16 0.04 0.22 -0.30 -0.04 -0.05 16 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 0.15 -0.21 0.04 17 1 0.04 0.02 0.05 0.16 0.04 -0.22 0.30 -0.04 0.05 18 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 0.26 -0.13 19 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 0.02 -0.09 0.05 20 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 0.05 0.02 -0.06 21 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 0.26 0.13 22 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 -0.05 0.02 0.06 23 1 -0.07 0.03 0.08 -0.19 0.15 0.12 -0.02 -0.09 -0.05 4 5 6 A A A Frequencies -- 139.1562 167.4690 218.9140 Red. masses -- 8.3620 14.4027 4.4196 Frc consts -- 0.0954 0.2380 0.1248 IR Inten -- 4.1517 0.3674 0.2164 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.06 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 3 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 4 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 5 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 6 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 7 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 8 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 9 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 10 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 11 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 12 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 13 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 14 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 15 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 16 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 17 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 18 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 19 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.19 -0.11 20 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 21 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 22 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 23 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.19 0.11 7 8 9 A A A Frequencies -- 234.6568 257.6920 359.3770 Red. masses -- 3.8324 1.9133 3.0027 Frc consts -- 0.1243 0.0749 0.2285 IR Inten -- 3.3467 0.1331 2.8062 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 3 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 4 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 5 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 6 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 7 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.13 8 6 -0.12 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 9 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.05 10 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 11 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.06 12 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 13 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 -0.03 -0.02 0.03 14 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 15 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 16 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.01 0.24 17 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 18 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 19 1 -0.23 -0.01 -0.05 0.40 -0.20 -0.14 0.33 0.01 -0.12 20 1 -0.15 0.01 -0.27 0.27 0.11 0.28 0.20 0.00 0.24 21 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 22 1 -0.15 -0.01 -0.26 -0.27 0.11 -0.29 0.20 0.00 0.24 23 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 0.33 -0.01 -0.12 10 11 12 A A A Frequencies -- 390.6385 446.5660 500.7762 Red. masses -- 11.0396 7.0464 2.1239 Frc consts -- 0.9926 0.8279 0.3138 IR Inten -- 19.5954 0.0295 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 -0.02 0.13 2 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 3 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 4 6 0.04 0.01 0.05 0.10 0.01 0.05 0.08 0.03 0.07 5 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 0.01 -0.04 6 6 -0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 7 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 8 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 9 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 10 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 11 6 0.13 -0.01 -0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 12 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 13 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 14 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 15 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 16 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 17 1 0.12 0.03 0.10 0.02 -0.01 0.05 0.10 0.03 0.08 18 1 0.20 0.02 -0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 19 1 -0.10 0.01 0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 20 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 21 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 22 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 23 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 13 14 15 A A A Frequencies -- 554.9060 581.9267 601.5233 Red. masses -- 6.2312 5.5736 5.5632 Frc consts -- 1.1305 1.1120 1.1860 IR Inten -- 17.4535 0.4691 1.3383 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 0.14 0.02 -0.16 2 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 0.04 0.31 0.04 3 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 0.14 -0.02 -0.16 4 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 0.03 -0.31 0.04 5 6 -0.19 -0.14 0.01 0.05 0.01 0.02 -0.04 -0.01 -0.04 6 6 -0.02 0.05 0.05 -0.05 0.21 0.21 -0.05 -0.03 0.18 7 6 0.19 -0.14 -0.01 -0.05 0.01 -0.02 -0.04 0.01 -0.04 8 6 0.02 0.05 -0.05 0.05 0.21 -0.21 -0.05 0.03 0.18 9 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 -0.09 0.00 -0.09 10 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 0.07 11 6 -0.23 0.13 0.06 0.07 -0.01 0.03 -0.09 0.00 -0.09 12 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 0.02 -0.01 0.02 13 8 -0.18 -0.10 0.10 0.02 0.02 0.00 0.02 0.01 0.02 14 1 0.15 0.00 0.08 0.19 -0.03 -0.21 -0.03 -0.19 -0.13 15 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 0.03 0.30 0.06 16 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 -0.03 0.19 -0.13 17 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 0.03 -0.30 0.06 18 1 -0.35 -0.34 0.10 0.04 0.03 0.00 -0.03 0.00 -0.04 19 1 -0.05 0.05 0.07 0.01 0.14 0.19 -0.22 0.13 0.24 20 1 -0.03 0.02 0.04 -0.02 0.19 0.32 -0.12 0.02 -0.08 21 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 -0.03 0.00 -0.04 22 1 0.03 0.02 -0.04 0.02 0.19 -0.32 -0.12 -0.02 -0.08 23 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 -0.22 -0.13 0.24 16 17 18 A A A Frequencies -- 674.2471 698.0906 734.5364 Red. masses -- 6.7834 12.1753 6.0647 Frc consts -- 1.8169 3.4959 1.9279 IR Inten -- 9.2702 0.8680 4.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 -0.02 3 6 0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 4 6 -0.02 -0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 0.02 5 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 0.23 -0.20 0.07 6 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 7 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 -0.23 -0.20 -0.07 8 6 -0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 9 6 0.27 -0.03 0.33 -0.05 -0.39 -0.04 0.09 0.06 0.30 10 8 -0.12 0.00 -0.16 -0.31 0.00 0.27 0.00 0.03 0.00 11 6 0.27 0.03 0.33 -0.05 0.39 -0.04 -0.09 0.06 -0.30 12 8 -0.05 0.05 -0.08 0.13 0.38 -0.07 0.09 0.11 0.02 13 8 -0.05 -0.05 -0.08 0.13 -0.38 -0.07 -0.09 0.11 -0.02 14 1 -0.06 -0.06 -0.07 -0.02 0.01 -0.01 -0.03 0.00 -0.03 15 1 -0.23 0.17 -0.13 -0.01 -0.02 0.01 0.12 -0.04 0.10 16 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 0.03 0.00 0.03 17 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 -0.12 -0.04 -0.10 18 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 0.42 -0.22 0.16 19 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 20 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 21 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 -0.42 -0.22 -0.16 22 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 23 1 0.05 0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 19 20 21 A A A Frequencies -- 771.5673 802.3385 819.7384 Red. masses -- 5.8271 1.1454 1.2141 Frc consts -- 2.0439 0.4344 0.4807 IR Inten -- 7.5762 72.1053 0.3904 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 2 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 3 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 4 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 5 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 6 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 7 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 8 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 9 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 10 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 12 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.02 -0.05 15 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 16 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.02 -0.05 17 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 18 1 0.23 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 19 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 20 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 21 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 22 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 23 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 22 23 24 A A A Frequencies -- 877.5778 891.9586 971.1067 Red. masses -- 1.5091 1.1532 1.4858 Frc consts -- 0.6848 0.5405 0.8256 IR Inten -- 1.2891 13.6341 1.0264 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 2 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 3 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 4 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 5 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 6 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 7 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 8 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 9 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 12 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 15 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 16 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 17 1 0.51 0.18 0.28 0.24 0.06 0.09 0.18 -0.01 0.15 18 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 19 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 20 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 21 1 -0.02 -0.07 -0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 22 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 23 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 25 26 27 A A A Frequencies -- 976.7815 984.8675 996.8707 Red. masses -- 1.3219 1.4599 2.0540 Frc consts -- 0.7431 0.8343 1.2026 IR Inten -- 0.0548 2.7269 0.1059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 2 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 3 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 4 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 5 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 6 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 7 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 8 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 9 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 10 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 12 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.20 0.00 0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 15 1 -0.37 0.06 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.29 16 1 0.20 0.00 0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 17 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 18 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 19 1 0.03 -0.15 0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 20 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 21 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 22 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 23 1 0.03 0.15 0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 28 29 30 A A A Frequencies -- 1059.1302 1063.9478 1068.9862 Red. masses -- 1.6383 2.0728 2.1183 Frc consts -- 1.0828 1.3824 1.4262 IR Inten -- 0.0565 1.9136 19.0282 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 2 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 3 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 4 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 5 6 0.00 0.00 0.04 0.01 -0.01 -0.04 0.08 -0.03 -0.08 6 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 7 6 0.00 0.00 -0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 8 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 9 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 10 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 11 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 12 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 13 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 14 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 15 1 -0.16 0.03 -0.17 0.31 -0.08 -0.41 -0.06 0.00 -0.06 16 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 17 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 18 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 19 1 -0.21 0.05 0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 20 1 0.01 0.11 -0.45 -0.01 0.18 0.08 0.01 0.07 -0.14 21 1 0.22 -0.03 0.04 0.12 0.18 0.15 -0.46 0.38 0.23 22 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.13 23 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 0.03 0.04 -0.02 31 32 33 A A A Frequencies -- 1096.0129 1099.5839 1101.8378 Red. masses -- 1.1746 5.1152 1.6994 Frc consts -- 0.8314 3.6439 1.2156 IR Inten -- 3.1987 2.8705 9.3714 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 2 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 3 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 4 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 5 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 0.04 -0.02 0.01 6 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 7 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 8 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 9 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 10 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 0.03 0.00 11 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 12 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 13 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 14 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 15 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 16 1 -0.01 0.00 -0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 17 1 0.13 0.01 -0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 18 1 0.32 0.56 -0.22 0.36 0.22 -0.33 -0.11 0.09 -0.14 19 1 0.01 0.11 -0.05 0.00 -0.10 0.04 -0.12 -0.17 0.27 20 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 21 1 0.32 -0.56 -0.22 0.36 -0.23 -0.33 0.11 0.09 0.14 22 1 -0.02 0.03 0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 23 1 0.00 -0.11 -0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 34 35 36 A A A Frequencies -- 1160.6122 1167.5179 1182.3709 Red. masses -- 1.1602 1.1564 1.2244 Frc consts -- 0.9208 0.9288 1.0085 IR Inten -- 1.3519 3.2235 0.6710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 2 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 3 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 4 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 5 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 6 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 8 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 9 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 11 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 15 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 16 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 17 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.06 0.38 18 1 0.09 0.03 0.01 0.03 0.00 0.01 0.08 0.03 0.02 19 1 -0.09 -0.39 0.29 0.01 0.51 -0.17 -0.05 -0.10 0.12 20 1 0.09 0.35 -0.30 -0.07 -0.41 0.07 0.02 0.08 0.01 21 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 22 1 0.09 -0.35 -0.29 0.07 -0.41 -0.08 0.02 -0.08 0.01 23 1 -0.09 0.38 0.29 -0.02 0.51 0.18 -0.05 0.10 0.12 37 38 39 A A A Frequencies -- 1198.7294 1203.1314 1208.2924 Red. masses -- 1.4781 1.5021 2.0265 Frc consts -- 1.2514 1.2811 1.7432 IR Inten -- 92.1129 0.8555 162.5860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.07 0.05 0.04 0.00 0.01 0.01 2 6 -0.01 -0.01 0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 3 6 0.00 0.02 -0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 4 6 0.01 -0.01 -0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 5 6 0.01 -0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 0.02 6 6 0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 7 6 -0.01 -0.02 0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 8 6 -0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 9 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 10 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 11 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 12 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 13 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 14 1 0.11 0.27 -0.09 0.21 0.55 -0.10 0.10 0.25 -0.09 15 1 -0.31 -0.01 0.47 0.11 0.10 -0.22 -0.25 -0.01 0.42 16 1 -0.11 0.27 0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 17 1 0.31 -0.01 -0.47 0.11 -0.10 -0.21 0.25 -0.01 -0.42 18 1 0.11 0.12 -0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 19 1 -0.01 -0.04 0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 20 1 -0.03 -0.18 0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 21 1 -0.11 0.12 0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 22 1 0.03 -0.18 -0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 23 1 0.01 -0.04 -0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1242.7893 1303.9846 1335.8972 Red. masses -- 1.1070 2.6339 1.3208 Frc consts -- 1.0074 2.6387 1.3887 IR Inten -- 3.1968 0.0529 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 2 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 3 6 -0.02 0.01 0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 4 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 5 6 0.01 0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 6 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 7 6 0.01 -0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 8 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 9 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 14 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 15 1 -0.12 0.01 0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 16 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 17 1 -0.12 -0.01 0.23 0.03 0.00 0.00 -0.20 0.02 0.31 18 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 19 1 0.07 0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 20 1 0.06 0.40 -0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 21 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 22 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 23 1 0.07 -0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 43 44 45 A A A Frequencies -- 1391.5667 1401.5075 1409.5607 Red. masses -- 8.1496 1.1165 3.4952 Frc consts -- 9.2981 1.2921 4.0915 IR Inten -- 220.4009 5.3758 1.5653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 2 6 -0.01 0.00 0.01 0.00 0.02 0.02 0.01 0.09 0.04 3 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 4 6 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 5 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 7 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 9 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.02 0.03 0.06 -0.02 0.04 0.11 0.01 15 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 0.07 0.35 16 1 0.00 0.00 -0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 17 1 -0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 18 1 -0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 19 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 -0.08 -0.18 0.19 20 1 -0.06 -0.04 -0.13 0.23 0.24 0.39 -0.04 -0.27 0.28 21 1 -0.23 0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 22 1 -0.06 0.04 -0.13 -0.23 0.24 -0.39 -0.04 0.27 0.28 23 1 0.10 0.08 -0.05 0.35 0.25 -0.19 -0.08 0.18 0.19 46 47 48 A A A Frequencies -- 1415.1640 1442.3704 1470.9788 Red. masses -- 1.1223 2.2880 6.0562 Frc consts -- 1.3243 2.8045 7.7208 IR Inten -- 3.1978 2.8788 95.7457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 2 6 0.00 0.01 0.00 -0.02 0.07 0.08 0.02 0.06 -0.18 3 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 4 6 0.00 -0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 6 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 8 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 9 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 10 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 -0.01 0.00 0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 15 1 0.00 0.01 -0.02 0.05 0.07 -0.03 0.13 0.01 0.11 16 1 -0.01 0.00 0.01 -0.11 0.23 0.07 0.01 0.06 0.06 17 1 0.00 -0.01 -0.02 -0.05 0.07 0.02 0.13 -0.01 0.11 18 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 19 1 -0.35 0.26 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 20 1 0.23 0.24 0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 21 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 22 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 23 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 49 50 51 A A A Frequencies -- 1544.1345 1665.8164 1692.0185 Red. masses -- 4.5777 9.5879 8.3918 Frc consts -- 6.4308 15.6757 14.1551 IR Inten -- 1.9148 14.3318 17.1361 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.24 -0.08 0.14 0.44 -0.12 0.25 0.19 -0.23 2 6 -0.17 -0.01 0.22 -0.11 -0.12 0.17 -0.26 -0.13 0.31 3 6 0.09 0.24 -0.08 0.14 -0.44 -0.12 -0.25 0.19 0.23 4 6 -0.17 0.01 0.22 -0.11 0.13 0.17 0.26 -0.13 -0.31 5 6 0.01 0.07 0.00 -0.01 0.33 -0.03 -0.01 0.00 -0.01 6 6 0.03 0.03 -0.08 0.00 -0.02 -0.03 -0.03 -0.01 0.08 7 6 0.01 -0.07 0.00 -0.01 -0.33 -0.03 0.01 0.00 0.01 8 6 0.03 -0.03 -0.08 0.00 0.02 -0.03 0.03 -0.01 -0.08 9 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.26 0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 -0.03 15 1 0.25 -0.05 -0.29 -0.10 -0.10 0.08 0.04 -0.15 -0.13 16 1 0.26 -0.16 -0.23 -0.08 -0.02 0.00 0.02 -0.31 0.03 17 1 0.25 0.05 -0.29 -0.10 0.10 0.08 -0.04 -0.15 0.13 18 1 -0.06 0.02 0.01 -0.09 0.05 0.18 -0.01 0.00 0.00 19 1 0.00 0.08 -0.05 0.04 0.08 -0.08 -0.03 -0.01 0.04 20 1 0.03 0.12 -0.13 -0.01 0.08 -0.11 0.01 -0.05 0.15 21 1 -0.07 -0.02 0.01 -0.09 -0.05 0.18 0.01 0.00 0.00 22 1 0.03 -0.12 -0.13 -0.01 -0.08 -0.11 -0.01 -0.05 -0.15 23 1 0.00 -0.08 -0.05 0.04 -0.08 -0.08 0.03 -0.01 -0.04 52 53 54 A A A Frequencies -- 2098.6452 2176.0350 2980.7100 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1406 35.9080 5.6897 IR Inten -- 632.3604 202.1855 0.0434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 7 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 9 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 10 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 12 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 13 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 20 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 21 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 22 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 23 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 55 56 57 A A A Frequencies -- 3003.3862 3071.9399 3073.1794 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8137 5.8262 5.8520 IR Inten -- 17.0935 11.7084 4.7043 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.06 0.00 0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.06 0.00 0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.01 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 1 -0.34 -0.19 -0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 20 1 -0.38 0.16 0.13 0.50 -0.18 -0.14 -0.49 0.18 0.13 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.38 -0.16 0.14 0.50 0.18 -0.14 0.49 0.18 -0.13 23 1 -0.34 0.19 -0.39 -0.30 0.13 -0.30 -0.31 0.14 -0.31 58 59 60 A A A Frequencies -- 3165.1686 3166.3484 3186.6427 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3682 6.3680 6.4457 IR Inten -- 57.4241 4.9516 32.5105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 2 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.03 0.04 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 -0.06 -0.08 0.08 -0.07 -0.09 -0.39 0.35 0.46 15 1 0.11 0.73 0.07 0.10 0.63 0.06 0.02 0.11 0.01 16 1 -0.05 -0.05 0.06 0.09 0.08 -0.10 0.39 0.35 -0.46 17 1 -0.10 0.63 -0.06 0.11 -0.73 0.07 -0.02 0.11 -0.01 18 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3196.8409 3224.4673 3230.5682 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6195 6.6846 IR Inten -- 59.2400 46.3405 82.8261 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 8 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 -0.02 -0.14 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 16 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 17 1 -0.02 0.14 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 18 1 -0.01 0.02 0.02 -0.24 0.41 0.52 -0.23 0.41 0.52 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.02 0.02 0.24 0.41 -0.52 -0.23 -0.41 0.52 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.185172048.960512672.11697 X 1.00000 0.00002 -0.00254 Y -0.00002 1.00000 0.00003 Z 0.00254 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22009 0.88081 0.67540 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.4 (Joules/Mol) 116.27805 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.36 178.13 200.21 240.95 314.97 (Kelvin) 337.62 370.76 517.06 562.04 642.51 720.50 798.38 837.26 865.46 970.09 1004.40 1056.83 1110.11 1154.38 1179.42 1262.64 1283.33 1397.20 1405.37 1417.00 1434.27 1523.85 1530.78 1538.03 1576.92 1582.05 1585.30 1669.86 1679.80 1701.17 1724.70 1731.04 1738.46 1788.09 1876.14 1922.06 2002.15 2016.45 2028.04 2036.10 2075.25 2116.41 2221.66 2396.74 2434.43 3019.48 3130.83 4288.57 4321.20 4419.83 4421.61 4553.97 4555.66 4584.86 4599.54 4639.28 4648.06 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195303 Thermal correction to Enthalpy= 0.196247 Thermal correction to Gibbs Free Energy= 0.149534 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144883 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.242 98.314 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.280 26.404 Vibration 1 0.597 1.973 4.434 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165601D-68 -68.780936 -158.373958 Total V=0 0.282725D+17 16.451364 37.880665 Vib (Bot) 0.174059D-82 -82.759304 -190.560339 Vib (Bot) 1 0.340073D+01 0.531573 1.223991 Vib (Bot) 2 0.164917D+01 0.217265 0.500270 Vib (Bot) 3 0.146154D+01 0.164810 0.379488 Vib (Bot) 4 0.120435D+01 0.080753 0.185940 Vib (Bot) 5 0.903979D+00 -0.043842 -0.100949 Vib (Bot) 6 0.837622D+00 -0.076952 -0.177188 Vib (Bot) 7 0.754588D+00 -0.122290 -0.281583 Vib (Bot) 8 0.510235D+00 -0.292230 -0.672884 Vib (Bot) 9 0.459374D+00 -0.337834 -0.777891 Vib (Bot) 10 0.385081D+00 -0.414447 -0.954300 Vib (Bot) 11 0.327971D+00 -0.484165 -1.114831 Vib (Bot) 12 0.281476D+00 -0.550559 -1.267709 Vib (Bot) 13 0.261353D+00 -0.582773 -1.341885 Vib (Bot) 14 0.247847D+00 -0.605816 -1.394943 Vib (V=0) 0.297164D+03 2.472996 5.694284 Vib (V=0) 1 0.393729D+01 0.595198 1.370494 Vib (V=0) 2 0.222330D+01 0.346997 0.798991 Vib (V=0) 3 0.204470D+01 0.310629 0.715250 Vib (V=0) 4 0.180402D+01 0.256241 0.590016 Vib (V=0) 5 0.153304D+01 0.185554 0.427255 Vib (V=0) 6 0.147551D+01 0.168941 0.389001 Vib (V=0) 7 0.140521D+01 0.147741 0.340186 Vib (V=0) 8 0.121438D+01 0.084355 0.194234 Vib (V=0) 9 0.117899D+01 0.071509 0.164656 Vib (V=0) 10 0.113110D+01 0.053501 0.123191 Vib (V=0) 11 0.109797D+01 0.040589 0.093460 Vib (V=0) 12 0.107378D+01 0.030917 0.071189 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 Vib (V=0) 14 0.105806D+01 0.024509 0.056435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101871D+07 6.008052 13.834051 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036072 0.000000986 -0.000052203 2 6 -0.000056820 0.000044831 0.000073610 3 6 0.000050685 -0.000012608 0.000005758 4 6 -0.000042611 0.000019056 -0.000056396 5 6 -0.000013262 -0.000051863 0.000030110 6 6 -0.000024200 -0.000003965 -0.000010421 7 6 -0.000027211 -0.000042251 -0.000057612 8 6 0.000062168 -0.000002336 0.000061064 9 6 -0.000022298 0.000014574 -0.000000159 10 8 0.000004344 0.000005166 -0.000017741 11 6 0.000029625 0.000017842 0.000035102 12 8 -0.000003687 -0.000001613 -0.000002080 13 8 0.000003382 -0.000005651 -0.000001809 14 1 -0.000000149 0.000000288 -0.000007773 15 1 0.000002027 0.000013676 -0.000015808 16 1 -0.000003029 -0.000000204 0.000001848 17 1 0.000000510 -0.000012991 -0.000007591 18 1 0.000005044 0.000019316 0.000009148 19 1 0.000002598 0.000000701 0.000002966 20 1 0.000001053 -0.000004674 0.000009470 21 1 0.000001235 0.000005065 0.000000459 22 1 -0.000003866 -0.000003999 -0.000001719 23 1 -0.000001610 0.000000654 0.000001776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073610 RMS 0.000025740 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075802 RMS 0.000012263 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 --- -0.06887 0.00192 0.00418 0.00811 0.00834 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03328 0.03389 Eigenvalues --- 0.03487 0.03513 0.03669 0.03788 0.03817 Eigenvalues --- 0.03882 0.04445 0.04967 0.04989 0.06276 Eigenvalues --- 0.06516 0.07151 0.07720 0.07986 0.08412 Eigenvalues --- 0.09239 0.11053 0.11084 0.11591 0.11998 Eigenvalues --- 0.13308 0.14382 0.16820 0.17317 0.25814 Eigenvalues --- 0.30819 0.31428 0.31613 0.32105 0.33624 Eigenvalues --- 0.34302 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38081 0.38879 0.39487 0.40231 Eigenvalues --- 0.40624 0.43481 0.50261 0.53273 0.60954 Eigenvalues --- 0.67515 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R4 R10 R12 D58 D60 1 0.56844 0.56823 -0.14898 -0.13633 0.13627 R1 R7 R2 D2 D29 1 -0.13093 -0.13091 0.12988 0.11397 -0.11395 Angle between quadratic step and forces= 71.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032059 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63482 0.00008 0.00000 0.00017 0.00017 2.63499 R2 2.63959 0.00001 0.00000 -0.00010 -0.00010 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10115 0.00003 0.00000 0.00030 0.00030 4.10145 R5 2.81539 -0.00004 0.00000 -0.00014 -0.00014 2.81524 R6 2.08298 -0.00001 0.00000 -0.00004 -0.00004 2.08295 R7 2.63483 0.00005 0.00000 0.00015 0.00015 2.63499 R8 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R9 2.81516 0.00003 0.00000 0.00009 0.00009 2.81524 R10 4.10200 0.00001 0.00000 -0.00055 -0.00055 4.10145 R11 2.08294 0.00001 0.00000 0.00001 0.00001 2.08295 R12 2.66456 0.00006 0.00000 0.00016 0.00016 2.66472 R13 2.81233 0.00000 0.00000 -0.00006 -0.00006 2.81227 R14 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R15 2.87616 0.00005 0.00000 0.00016 0.00016 2.87632 R16 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12815 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.81224 0.00000 0.00000 0.00003 0.00003 2.81227 R19 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R20 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.66386 0.00001 0.00000 -0.00004 -0.00004 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66375 0.00002 0.00000 0.00007 0.00007 2.66382 R25 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30648 A1 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A2 2.10778 0.00001 0.00000 0.00001 0.00001 2.10780 A3 2.10131 -0.00001 0.00000 -0.00002 -0.00002 2.10129 A4 1.61847 0.00000 0.00000 0.00005 0.00005 1.61852 A5 2.08904 0.00001 0.00000 0.00003 0.00003 2.08907 A6 2.10299 0.00000 0.00000 -0.00018 -0.00018 2.10281 A7 1.74201 -0.00001 0.00000 -0.00017 -0.00017 1.74184 A8 1.70231 0.00001 0.00000 0.00033 0.00033 1.70263 A9 2.02203 -0.00001 0.00000 0.00006 0.00006 2.02209 A10 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A11 2.10123 0.00000 0.00000 0.00006 0.00006 2.10129 A12 2.10787 0.00000 0.00000 -0.00007 -0.00007 2.10780 A13 2.08916 -0.00001 0.00000 -0.00009 -0.00009 2.08907 A14 1.61849 0.00001 0.00000 0.00003 0.00003 1.61852 A15 2.10285 0.00000 0.00000 -0.00003 -0.00003 2.10281 A16 1.74177 -0.00002 0.00000 0.00007 0.00007 1.74184 A17 2.02197 0.00001 0.00000 0.00012 0.00012 2.02209 A18 1.70272 0.00000 0.00000 -0.00008 -0.00008 1.70263 A19 1.87511 0.00001 0.00000 0.00005 0.00005 1.87516 A20 1.73818 -0.00001 0.00000 -0.00002 -0.00002 1.73816 A21 1.56456 0.00000 0.00000 -0.00033 -0.00033 1.56423 A22 1.86721 0.00001 0.00000 0.00006 0.00006 1.86726 A23 2.19866 0.00000 0.00000 0.00012 0.00012 2.19878 A24 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10155 A25 1.98116 0.00001 0.00000 0.00010 0.00010 1.98125 A26 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A27 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A28 1.90520 -0.00001 0.00000 -0.00007 -0.00007 1.90514 A29 1.92043 -0.00001 0.00000 -0.00012 -0.00012 1.92031 A30 1.85497 0.00000 0.00000 0.00006 0.00006 1.85503 A31 1.87520 0.00000 0.00000 -0.00004 -0.00004 1.87516 A32 1.73834 0.00000 0.00000 -0.00018 -0.00018 1.73816 A33 1.56389 0.00000 0.00000 0.00034 0.00034 1.56423 A34 1.86733 -0.00001 0.00000 -0.00007 -0.00007 1.86726 A35 2.19885 0.00000 0.00000 -0.00007 -0.00007 2.19878 A36 2.10149 0.00001 0.00000 0.00006 0.00006 2.10155 A37 1.98134 0.00000 0.00000 -0.00009 -0.00009 1.98125 A38 1.92407 0.00000 0.00000 0.00008 0.00008 1.92416 A39 1.87290 0.00000 0.00000 0.00009 0.00009 1.87300 A40 1.92037 0.00000 0.00000 -0.00006 -0.00006 1.92031 A41 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A42 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A43 1.90329 -0.00001 0.00000 0.00000 0.00000 1.90330 A44 2.35362 0.00000 0.00000 -0.00005 -0.00005 2.35357 A45 2.02627 0.00001 0.00000 0.00004 0.00004 2.02631 A46 1.88345 0.00003 0.00000 0.00006 0.00006 1.88351 A47 1.90336 -0.00002 0.00000 -0.00006 -0.00006 1.90330 A48 2.35346 0.00001 0.00000 0.00011 0.00011 2.35357 A49 2.02636 0.00001 0.00000 -0.00005 -0.00005 2.02631 D1 1.19671 -0.00001 0.00000 -0.00029 -0.00029 1.19642 D2 -0.59955 0.00000 0.00000 -0.00013 -0.00013 -0.59968 D3 2.94894 0.00000 0.00000 0.00010 0.00010 2.94904 D4 -1.77570 -0.00001 0.00000 -0.00034 -0.00034 -1.77605 D5 2.71122 0.00000 0.00000 -0.00018 -0.00018 2.71104 D6 -0.02347 0.00000 0.00000 0.00005 0.00005 -0.02342 D7 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D8 -2.97307 0.00000 0.00000 -0.00005 -0.00005 -2.97312 D9 2.97301 0.00000 0.00000 0.00011 0.00011 2.97312 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.03657 0.00000 0.00000 0.00042 0.00042 -1.03615 D12 -2.97946 0.00000 0.00000 0.00035 0.00035 -2.97911 D13 1.19504 0.00000 0.00000 0.00043 0.00043 1.19547 D14 1.07118 0.00001 0.00000 0.00044 0.00044 1.07162 D15 -0.87170 0.00001 0.00000 0.00037 0.00037 -0.87134 D16 -2.98039 0.00001 0.00000 0.00045 0.00045 -2.97995 D17 3.13044 0.00001 0.00000 0.00055 0.00055 3.13099 D18 1.18756 0.00000 0.00000 0.00048 0.00048 1.18804 D19 -0.92113 0.00001 0.00000 0.00055 0.00055 -0.92058 D20 0.57374 0.00000 0.00000 0.00011 0.00011 0.57385 D21 2.73727 0.00000 0.00000 0.00002 0.00002 2.73730 D22 -1.53286 0.00000 0.00000 0.00012 0.00012 -1.53274 D23 -1.15194 0.00000 0.00000 0.00014 0.00014 -1.15180 D24 1.01159 0.00000 0.00000 0.00006 0.00006 1.01165 D25 3.02464 0.00000 0.00000 0.00015 0.00015 3.02479 D26 -2.95653 -0.00001 0.00000 -0.00016 -0.00016 -2.95669 D27 -0.79299 -0.00001 0.00000 -0.00025 -0.00025 -0.79324 D28 1.22006 0.00000 0.00000 -0.00015 -0.00015 1.21990 D29 0.59980 -0.00002 0.00000 -0.00012 -0.00012 0.59968 D30 -1.19621 0.00000 0.00000 -0.00020 -0.00020 -1.19642 D31 -2.94892 0.00000 0.00000 -0.00012 -0.00012 -2.94904 D32 -2.71105 -0.00001 0.00000 0.00000 0.00000 -2.71104 D33 1.77612 0.00000 0.00000 -0.00008 -0.00008 1.77605 D34 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D35 -0.57397 0.00001 0.00000 0.00012 0.00012 -0.57385 D36 1.53264 0.00000 0.00000 0.00010 0.00010 1.53274 D37 -2.73749 0.00001 0.00000 0.00019 0.00019 -2.73730 D38 1.15163 0.00001 0.00000 0.00017 0.00017 1.15180 D39 -3.02495 0.00000 0.00000 0.00016 0.00016 -3.02479 D40 -1.01190 0.00001 0.00000 0.00025 0.00025 -1.01165 D41 2.95654 0.00000 0.00000 0.00015 0.00015 2.95669 D42 -1.22004 -0.00001 0.00000 0.00014 0.00014 -1.21991 D43 0.79301 0.00000 0.00000 0.00023 0.00023 0.79324 D44 1.03582 0.00000 0.00000 0.00033 0.00033 1.03615 D45 2.97893 -0.00001 0.00000 0.00017 0.00017 2.97911 D46 -1.19575 0.00000 0.00000 0.00029 0.00029 -1.19547 D47 -1.07203 0.00001 0.00000 0.00041 0.00041 -1.07162 D48 0.87109 0.00000 0.00000 0.00025 0.00025 0.87134 D49 2.97959 0.00001 0.00000 0.00036 0.00036 2.97995 D50 -3.13128 0.00000 0.00000 0.00029 0.00029 -3.13099 D51 -1.18817 -0.00001 0.00000 0.00013 0.00013 -1.18804 D52 0.92033 0.00000 0.00000 0.00024 0.00024 0.92058 D53 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D54 -1.85289 0.00001 0.00000 -0.00017 -0.00017 -1.85306 D55 1.79218 0.00000 0.00000 -0.00003 -0.00003 1.79216 D56 1.85345 -0.00001 0.00000 -0.00039 -0.00039 1.85306 D57 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D58 -2.63797 -0.00001 0.00000 0.00000 0.00000 -2.63797 D59 -1.79208 0.00000 0.00000 -0.00008 -0.00008 -1.79216 D60 2.63780 0.00001 0.00000 0.00017 0.00017 2.63797 D61 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D62 1.93918 0.00000 0.00000 0.00006 0.00006 1.93924 D63 -1.20532 0.00000 0.00000 0.00005 0.00005 -1.20527 D64 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D65 3.12876 0.00000 0.00000 -0.00002 -0.00002 3.12875 D66 -2.68124 -0.00001 0.00000 -0.00034 -0.00034 -2.68159 D67 0.45744 -0.00001 0.00000 -0.00035 -0.00035 0.45709 D68 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D69 -2.16545 0.00000 0.00000 -0.00008 -0.00008 -2.16554 D70 2.08842 0.00000 0.00000 -0.00004 -0.00004 2.08838 D71 -2.08826 0.00000 0.00000 -0.00012 -0.00012 -2.08838 D72 2.02938 0.00000 0.00000 -0.00012 -0.00012 2.02927 D73 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D74 2.16563 0.00000 0.00000 -0.00009 -0.00009 2.16554 D75 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D76 -2.02923 0.00000 0.00000 -0.00004 -0.00004 -2.02927 D77 -1.93962 0.00001 0.00000 0.00038 0.00038 -1.93924 D78 1.20481 0.00001 0.00000 0.00046 0.00046 1.20527 D79 0.00967 0.00000 0.00000 0.00025 0.00025 0.00992 D80 -3.12908 0.00000 0.00000 0.00033 0.00033 -3.12875 D81 2.68151 0.00000 0.00000 0.00008 0.00008 2.68159 D82 -0.45724 0.00000 0.00000 0.00015 0.00015 -0.45709 D83 -0.01588 0.00000 0.00000 -0.00025 -0.00025 -0.01613 D84 3.12347 0.00000 0.00000 -0.00031 -0.00031 3.12316 D85 0.01597 0.00000 0.00000 0.00016 0.00016 0.01613 D86 -3.12333 0.00000 0.00000 0.00017 0.00017 -3.12316 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-6.110814D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1702 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1023 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3943 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0995 -DE/DX = 0.0 ! ! R9 R(4,6) 1.4897 -DE/DX = 0.0 ! ! R10 R(4,7) 2.1707 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1022 -DE/DX = 0.0 ! ! R12 R(5,7) 1.41 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.4882 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0926 -DE/DX = 0.0 ! ! R15 R(6,8) 1.522 -DE/DX = 0.0001 ! ! R16 R(6,19) 1.1262 -DE/DX = 0.0 ! ! R17 R(6,20) 1.124 -DE/DX = 0.0 ! ! R18 R(7,9) 1.4882 -DE/DX = 0.0 ! ! R19 R(7,21) 1.0926 -DE/DX = 0.0 ! ! R20 R(8,22) 1.124 -DE/DX = 0.0 ! ! R21 R(8,23) 1.1262 -DE/DX = 0.0 ! ! R22 R(9,10) 1.4097 -DE/DX = 0.0 ! ! R23 R(9,13) 1.2205 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4096 -DE/DX = 0.0 ! ! R25 R(11,12) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1156 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.767 -DE/DX = 0.0 ! ! A3 A(3,1,14) 120.3959 -DE/DX = 0.0 ! ! A4 A(1,2,5) 92.7314 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6931 -DE/DX = 0.0 ! ! A6 A(1,2,15) 120.4924 -DE/DX = 0.0 ! ! A7 A(5,2,8) 99.8097 -DE/DX = 0.0 ! ! A8 A(5,2,15) 97.535 -DE/DX = 0.0 ! ! A9 A(8,2,15) 115.8538 -DE/DX = 0.0 ! ! A10 A(1,3,4) 118.1144 -DE/DX = 0.0 ! ! A11 A(1,3,16) 120.3915 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.7721 -DE/DX = 0.0 ! ! A13 A(3,4,6) 119.7001 -DE/DX = 0.0 ! ! A14 A(3,4,7) 92.7325 -DE/DX = 0.0 ! ! A15 A(3,4,17) 120.4843 -DE/DX = 0.0 ! ! A16 A(6,4,7) 99.796 -DE/DX = 0.0 ! ! A17 A(6,4,17) 115.8506 -DE/DX = 0.0 ! ! A18 A(7,4,17) 97.5584 -DE/DX = 0.0 ! ! A19 A(2,5,7) 107.4358 -DE/DX = 0.0 ! ! A20 A(2,5,11) 99.5904 -DE/DX = 0.0 ! ! A21 A(2,5,18) 89.6426 -DE/DX = 0.0 ! ! A22 A(7,5,11) 106.983 -DE/DX = 0.0 ! ! A23 A(7,5,18) 125.9741 -DE/DX = 0.0 ! ! A24 A(11,5,18) 120.4108 -DE/DX = 0.0 ! ! A25 A(4,6,8) 113.5119 -DE/DX = 0.0 ! ! A26 A(4,6,19) 107.3142 -DE/DX = 0.0 ! ! A27 A(4,6,20) 110.245 -DE/DX = 0.0 ! ! A28 A(8,6,19) 109.1601 -DE/DX = 0.0 ! ! A29 A(8,6,20) 110.0326 -DE/DX = 0.0 ! ! A30 A(19,6,20) 106.2818 -DE/DX = 0.0 ! ! A31 A(4,7,5) 107.4409 -DE/DX = 0.0 ! ! A32 A(4,7,9) 99.5997 -DE/DX = 0.0 ! ! A33 A(4,7,21) 89.604 -DE/DX = 0.0 ! ! A34 A(5,7,9) 106.9902 -DE/DX = 0.0 ! ! A35 A(5,7,21) 125.9849 -DE/DX = 0.0 ! ! A36 A(9,7,21) 120.4066 -DE/DX = 0.0 ! ! A37 A(2,8,6) 113.5225 -DE/DX = 0.0 ! ! A38 A(2,8,22) 110.2413 -DE/DX = 0.0 ! ! A39 A(2,8,23) 107.3094 -DE/DX = 0.0 ! ! A40 A(6,8,22) 110.0292 -DE/DX = 0.0 ! ! A41 A(6,8,23) 109.1572 -DE/DX = 0.0 ! ! A42 A(22,8,23) 106.2856 -DE/DX = 0.0 ! ! A43 A(7,9,10) 109.0506 -DE/DX = 0.0 ! ! A44 A(7,9,13) 134.8525 -DE/DX = 0.0 ! ! A45 A(10,9,13) 116.0968 -DE/DX = 0.0 ! ! A46 A(9,10,11) 107.9135 -DE/DX = 0.0 ! ! A47 A(5,11,10) 109.0544 -DE/DX = 0.0 ! ! A48 A(5,11,12) 134.8436 -DE/DX = 0.0 ! ! A49 A(10,11,12) 116.1019 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 68.5663 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -34.3517 -DE/DX = 0.0 ! ! D3 D(3,1,2,15) 168.962 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) -101.7403 -DE/DX = 0.0 ! ! D5 D(14,1,2,8) 155.3416 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) -1.3446 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) -0.0033 -DE/DX = 0.0 ! ! D8 D(2,1,3,16) -170.3442 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) 170.3407 -DE/DX = 0.0 ! ! D10 D(14,1,3,16) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,5,7) -59.3914 -DE/DX = 0.0 ! ! D12 D(1,2,5,11) -170.7103 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 68.4707 -DE/DX = 0.0 ! ! D14 D(8,2,5,7) 61.374 -DE/DX = 0.0 ! ! D15 D(8,2,5,11) -49.9449 -DE/DX = 0.0 ! ! D16 D(8,2,5,18) -170.7639 -DE/DX = 0.0 ! ! D17 D(15,2,5,7) 179.3611 -DE/DX = 0.0 ! ! D18 D(15,2,5,11) 68.0421 -DE/DX = 0.0 ! ! D19 D(15,2,5,18) -52.7769 -DE/DX = 0.0 ! ! D20 D(1,2,8,6) 32.8728 -DE/DX = 0.0 ! ! D21 D(1,2,8,22) 156.8341 -DE/DX = 0.0 ! ! D22 D(1,2,8,23) -87.8265 -DE/DX = 0.0 ! ! D23 D(5,2,8,6) -66.0015 -DE/DX = 0.0 ! ! D24 D(5,2,8,22) 57.9598 -DE/DX = 0.0 ! ! D25 D(5,2,8,23) 173.2992 -DE/DX = 0.0 ! ! D26 D(15,2,8,6) -169.3965 -DE/DX = 0.0 ! ! D27 D(15,2,8,22) -45.4352 -DE/DX = 0.0 ! ! D28 D(15,2,8,23) 69.9042 -DE/DX = 0.0 ! ! D29 D(1,3,4,6) 34.366 -DE/DX = 0.0 ! ! D30 D(1,3,4,7) -68.5381 -DE/DX = 0.0 ! ! D31 D(1,3,4,17) -168.9606 -DE/DX = 0.0 ! ! D32 D(16,3,4,6) -155.3315 -DE/DX = 0.0 ! ! D33 D(16,3,4,7) 101.7644 -DE/DX = 0.0 ! ! D34 D(16,3,4,17) 1.3419 -DE/DX = 0.0 ! ! D35 D(3,4,6,8) -32.8858 -DE/DX = 0.0 ! ! D36 D(3,4,6,19) 87.8139 -DE/DX = 0.0 ! ! D37 D(3,4,6,20) -156.8466 -DE/DX = 0.0 ! ! D38 D(7,4,6,8) 65.9834 -DE/DX = 0.0 ! ! D39 D(7,4,6,19) -173.317 -DE/DX = 0.0 ! ! D40 D(7,4,6,20) -57.9774 -DE/DX = 0.0 ! ! D41 D(17,4,6,8) 169.397 -DE/DX = 0.0 ! ! D42 D(17,4,6,19) -69.9033 -DE/DX = 0.0 ! ! D43 D(17,4,6,20) 45.4362 -DE/DX = 0.0 ! ! D44 D(3,4,7,5) 59.3481 -DE/DX = 0.0 ! ! D45 D(3,4,7,9) 170.6802 -DE/DX = 0.0 ! ! D46 D(3,4,7,21) -68.5116 -DE/DX = 0.0 ! ! D47 D(6,4,7,5) -61.4226 -DE/DX = 0.0 ! ! D48 D(6,4,7,9) 49.9095 -DE/DX = 0.0 ! ! D49 D(6,4,7,21) 170.7177 -DE/DX = 0.0 ! ! D50 D(17,4,7,5) -179.4092 -DE/DX = 0.0 ! ! D51 D(17,4,7,9) -68.0771 -DE/DX = 0.0 ! ! D52 D(17,4,7,21) 52.7311 -DE/DX = 0.0 ! ! D53 D(2,5,7,4) 0.0239 -DE/DX = 0.0 ! ! D54 D(2,5,7,9) -106.1628 -DE/DX = 0.0 ! ! D55 D(2,5,7,21) 102.6845 -DE/DX = 0.0 ! ! D56 D(11,5,7,4) 106.1949 -DE/DX = 0.0 ! ! D57 D(11,5,7,9) 0.0083 -DE/DX = 0.0 ! ! D58 D(11,5,7,21) -151.1444 -DE/DX = 0.0 ! ! D59 D(18,5,7,4) -102.6785 -DE/DX = 0.0 ! ! D60 D(18,5,7,9) 151.1348 -DE/DX = 0.0 ! ! D61 D(18,5,7,21) -0.0179 -DE/DX = 0.0 ! ! D62 D(2,5,11,10) 111.1068 -DE/DX = 0.0 ! ! D63 D(2,5,11,12) -69.06 -DE/DX = 0.0 ! ! D64 D(7,5,11,10) -0.5683 -DE/DX = 0.0 ! ! D65 D(7,5,11,12) 179.2649 -DE/DX = 0.0 ! ! D66 D(18,5,11,10) -153.6239 -DE/DX = 0.0 ! ! D67 D(18,5,11,12) 26.2094 -DE/DX = 0.0 ! ! D68 D(4,6,8,2) 0.0051 -DE/DX = 0.0 ! ! D69 D(4,6,8,22) -124.0714 -DE/DX = 0.0 ! ! D70 D(4,6,8,23) 119.6574 -DE/DX = 0.0 ! ! D71 D(19,6,8,2) -119.6484 -DE/DX = 0.0 ! ! D72 D(19,6,8,22) 116.2751 -DE/DX = 0.0 ! ! D73 D(19,6,8,23) 0.0039 -DE/DX = 0.0 ! ! D74 D(20,6,8,2) 124.0813 -DE/DX = 0.0 ! ! D75 D(20,6,8,22) 0.0048 -DE/DX = 0.0 ! ! D76 D(20,6,8,23) -116.2663 -DE/DX = 0.0 ! ! D77 D(4,7,9,10) -111.1322 -DE/DX = 0.0 ! ! D78 D(4,7,9,13) 69.0306 -DE/DX = 0.0 ! ! D79 D(5,7,9,10) 0.5543 -DE/DX = 0.0 ! ! D80 D(5,7,9,13) -179.2828 -DE/DX = 0.0 ! ! D81 D(21,7,9,10) 153.6392 -DE/DX = 0.0 ! ! D82 D(21,7,9,13) -26.1979 -DE/DX = 0.0 ! ! D83 D(7,9,10,11) -0.9098 -DE/DX = 0.0 ! ! D84 D(13,9,10,11) 178.9616 -DE/DX = 0.0 ! ! D85 D(9,10,11,5) 0.915 -DE/DX = 0.0 ! ! D86 D(9,10,11,12) -178.9534 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RAM1|ZDO|C10H10O3|LX1311|03-Dec-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||[ No Title]||0,1|C,1.8677495537,0.7049872964,-0.6242449302|C,1.245164537 8,0.8508303018,0.6147682132|C,1.0605118623,0.51527862,-1.748282099|C,- 0.3215246176,0.4825766084,-1.5667258049|C,0.5744897956,-1.2130544664,0 .6370850827|C,-0.9491957139,1.339251689,-0.5220292585|C,-0.2407792085, -1.4046592718,-0.4972844454|C,-0.0696320418,1.5459470487,0.7027649801| C,-1.6468043064,-1.4770131001,-0.0150828919|O,-1.6617344463,-1.3170882 993,1.3853928297|C,-0.3288327755,-1.1674522047,1.8189212823|O,-0.16673 36472,-1.0372258659,3.0216175463|O,-2.7324881863,-1.6396780185,-0.5485 00493|H,2.9578461515,0.5800834172,-0.6947134818|H,1.8361994634,0.82081 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR 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 Dec 03 14:22:13 2013.