Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4876. 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\lx-endo-guess.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 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=2,116=1,140=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=1,116=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 0.84264 1.16302 1.3642 C 1.41684 1.3511 0.10764 C 0.5294 -0.14051 1.75635 C 0.80886 -1.17877 0.86868 C -0.29236 -0.70532 -1.0996 C 2.00792 -1.09483 -0.01135 C -0.29196 0.70471 -1.09993 C 2.34923 0.32551 -0.43868 C -1.42476 1.14009 -0.23861 O -2.07748 0.00062 0.2739 C -1.42562 -1.13948 -0.23818 O -1.88676 -2.21826 0.09841 O -1.88508 2.21928 0.09777 H 0.49801 2.02096 1.95922 H 1.51349 2.36357 -0.31728 H -0.06474 -0.3208 2.66376 H 0.41842 -2.19283 1.05355 H 0.0655 -1.34741 -1.90792 H 2.87551 -1.52683 0.56219 H 1.87244 -1.74722 -0.91659 H 0.06648 1.34639 -1.90833 H 2.38634 0.39172 -1.56013 H 3.38261 0.58331 -0.07274 Add virtual bond connecting atoms C2 and C7 Dist= 4.14D+00. Add virtual bond connecting atoms H20 and H18 Dist= 3.97D+00. 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(2,7) 2.19 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(4,17) 1.1022 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.41 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.4882 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.0926 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.522 calculate D2E/DX2 analytically ! ! R15 R(6,19) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(6,20) 1.124 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(7,21) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(8,22) 1.124 calculate D2E/DX2 analytically ! ! R20 R(8,23) 1.1262 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.4097 calculate D2E/DX2 analytically ! ! R22 R(9,13) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(18,20) 2.0994 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(1,2,7) 97.8038 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(7,2,8) 94.7578 calculate D2E/DX2 analytically ! ! A8 A(7,2,15) 97.294 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) 119.7 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 120.4843 calculate D2E/DX2 analytically ! ! A15 A(6,4,17) 115.8506 calculate D2E/DX2 analytically ! ! A16 A(7,5,11) 106.9829 calculate D2E/DX2 analytically ! ! A17 A(7,5,18) 125.9741 calculate D2E/DX2 analytically ! ! A18 A(11,5,18) 120.4109 calculate D2E/DX2 analytically ! ! A19 A(4,6,8) 113.5119 calculate D2E/DX2 analytically ! ! A20 A(4,6,19) 107.3142 calculate D2E/DX2 analytically ! ! A21 A(4,6,20) 110.245 calculate D2E/DX2 analytically ! ! A22 A(8,6,19) 109.1601 calculate D2E/DX2 analytically ! ! A23 A(8,6,20) 110.0326 calculate D2E/DX2 analytically ! ! A24 A(19,6,20) 106.2818 calculate D2E/DX2 analytically ! ! A25 A(2,7,5) 107.1727 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 100.863 calculate D2E/DX2 analytically ! ! A27 A(2,7,21) 88.7768 calculate D2E/DX2 analytically ! ! A28 A(5,7,9) 106.9902 calculate D2E/DX2 analytically ! ! A29 A(5,7,21) 125.9849 calculate D2E/DX2 analytically ! ! A30 A(9,7,21) 120.4066 calculate D2E/DX2 analytically ! ! A31 A(2,8,6) 113.5225 calculate D2E/DX2 analytically ! ! A32 A(2,8,22) 110.2412 calculate D2E/DX2 analytically ! ! A33 A(2,8,23) 107.3094 calculate D2E/DX2 analytically ! ! A34 A(6,8,22) 110.0292 calculate D2E/DX2 analytically ! ! A35 A(6,8,23) 109.1572 calculate D2E/DX2 analytically ! ! A36 A(22,8,23) 106.2857 calculate D2E/DX2 analytically ! ! A37 A(7,9,10) 109.0506 calculate D2E/DX2 analytically ! ! A38 A(7,9,13) 134.8524 calculate D2E/DX2 analytically ! ! A39 A(10,9,13) 116.0968 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 107.9134 calculate D2E/DX2 analytically ! ! A41 A(5,11,10) 109.0544 calculate D2E/DX2 analytically ! ! A42 A(5,11,12) 134.8435 calculate D2E/DX2 analytically ! ! A43 A(10,11,12) 116.1019 calculate D2E/DX2 analytically ! ! A44 A(5,18,20) 92.5496 calculate D2E/DX2 analytically ! ! A45 A(6,20,18) 111.9309 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 65.6992 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -34.3517 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,15) 168.9621 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) -104.6075 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) -0.0034 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,16) -170.3441 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(1,2,7,5) -79.3269 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 32.4334 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,21) 153.1897 calculate D2E/DX2 analytically ! ! D14 D(8,2,7,5) 41.5449 calculate D2E/DX2 analytically ! ! D15 D(8,2,7,9) 153.3052 calculate D2E/DX2 analytically ! ! D16 D(8,2,7,21) -85.9384 calculate D2E/DX2 analytically ! ! D17 D(15,2,7,5) 158.4046 calculate D2E/DX2 analytically ! ! D18 D(15,2,7,9) -89.8351 calculate D2E/DX2 analytically ! ! D19 D(15,2,7,21) 30.9212 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(7,2,8,6) -68.9161 calculate D2E/DX2 analytically ! ! D24 D(7,2,8,22) 55.0452 calculate D2E/DX2 analytically ! ! D25 D(7,2,8,23) 170.3846 calculate D2E/DX2 analytically ! ! D26 D(15,2,8,6) -169.3965 calculate D2E/DX2 analytically ! ! D27 D(15,2,8,22) -45.4353 calculate D2E/DX2 analytically ! ! D28 D(15,2,8,23) 69.9042 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,6) 34.3661 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,17) -168.9606 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,6) -155.3315 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,17) 1.3418 calculate D2E/DX2 analytically ! ! D33 D(3,4,6,8) -32.8858 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,19) 87.8139 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,20) -156.8466 calculate D2E/DX2 analytically ! ! D36 D(17,4,6,8) 169.3971 calculate D2E/DX2 analytically ! ! D37 D(17,4,6,19) -69.9033 calculate D2E/DX2 analytically ! ! D38 D(17,4,6,20) 45.4362 calculate D2E/DX2 analytically ! ! D39 D(11,5,7,2) 107.5065 calculate D2E/DX2 analytically ! ! D40 D(11,5,7,9) 0.0082 calculate D2E/DX2 analytically ! ! D41 D(11,5,7,21) -151.1444 calculate D2E/DX2 analytically ! ! D42 D(18,5,7,2) -101.367 calculate D2E/DX2 analytically ! ! D43 D(18,5,7,9) 151.1347 calculate D2E/DX2 analytically ! ! D44 D(18,5,7,21) -0.0179 calculate D2E/DX2 analytically ! ! D45 D(7,5,11,10) -0.5683 calculate D2E/DX2 analytically ! ! D46 D(7,5,11,12) 179.2649 calculate D2E/DX2 analytically ! ! D47 D(18,5,11,10) -153.6239 calculate D2E/DX2 analytically ! ! D48 D(18,5,11,12) 26.2094 calculate D2E/DX2 analytically ! ! D49 D(7,5,18,20) 101.7157 calculate D2E/DX2 analytically ! ! D50 D(11,5,18,20) -110.6618 calculate D2E/DX2 analytically ! ! D51 D(4,6,8,2) 0.0051 calculate D2E/DX2 analytically ! ! D52 D(4,6,8,22) -124.0713 calculate D2E/DX2 analytically ! ! D53 D(4,6,8,23) 119.6574 calculate D2E/DX2 analytically ! ! D54 D(19,6,8,2) -119.6485 calculate D2E/DX2 analytically ! ! D55 D(19,6,8,22) 116.2751 calculate D2E/DX2 analytically ! ! D56 D(19,6,8,23) 0.0039 calculate D2E/DX2 analytically ! ! D57 D(20,6,8,2) 124.0813 calculate D2E/DX2 analytically ! ! D58 D(20,6,8,22) 0.0049 calculate D2E/DX2 analytically ! ! D59 D(20,6,8,23) -116.2664 calculate D2E/DX2 analytically ! ! D60 D(4,6,20,18) 52.2919 calculate D2E/DX2 analytically ! ! D61 D(8,6,20,18) -73.6574 calculate D2E/DX2 analytically ! ! D62 D(19,6,20,18) 168.28 calculate D2E/DX2 analytically ! ! D63 D(2,7,9,10) -111.3459 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,13) 68.8168 calculate D2E/DX2 analytically ! ! D65 D(5,7,9,10) 0.5544 calculate D2E/DX2 analytically ! ! D66 D(5,7,9,13) -179.2829 calculate D2E/DX2 analytically ! ! D67 D(21,7,9,10) 153.6392 calculate D2E/DX2 analytically ! ! D68 D(21,7,9,13) -26.198 calculate D2E/DX2 analytically ! ! D69 D(7,9,10,11) -0.9098 calculate D2E/DX2 analytically ! ! D70 D(13,9,10,11) 178.9617 calculate D2E/DX2 analytically ! ! D71 D(9,10,11,5) 0.915 calculate D2E/DX2 analytically ! ! D72 D(9,10,11,12) -178.9533 calculate D2E/DX2 analytically ! ! D73 D(5,18,20,6) -9.4811 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842635 1.163020 1.364198 2 6 0 1.416844 1.351095 0.107636 3 6 0 0.529397 -0.140506 1.756352 4 6 0 0.808856 -1.178769 0.868676 5 6 0 -0.292362 -0.705316 -1.099599 6 6 0 2.007922 -1.094830 -0.011353 7 6 0 -0.291955 0.704709 -1.099929 8 6 0 2.349228 0.325514 -0.438683 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 0.498014 2.020963 1.959217 15 1 0 1.513486 2.363566 -0.317281 16 1 0 -0.064738 -0.320796 2.663756 17 1 0 0.418424 -2.192832 1.053547 18 1 0 0.065503 -1.347414 -1.907921 19 1 0 2.875507 -1.526828 0.562187 20 1 0 1.872444 -1.747221 -0.916587 21 1 0 0.066483 1.346388 -1.908328 22 1 0 2.386336 0.391720 -1.560134 23 1 0 3.382612 0.583307 -0.072740 --------------------------------------------------------------------- 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 3.293811 2.933876 3.025021 2.304549 0.000000 6 C 2.889276 2.519143 2.494304 1.489716 2.574355 7 C 2.751230 2.189982 3.089878 2.938482 1.410025 8 C 2.494316 1.489839 2.889141 2.518888 2.911601 9 C 2.776794 2.870382 3.072218 3.404736 2.330053 10 O 3.326713 3.749900 3.002232 3.174217 2.360400 11 C 3.607504 3.795014 2.966173 2.493902 1.488223 12 O 4.526020 4.863554 3.592162 2.990013 2.503262 13 O 3.187468 3.414169 3.761539 4.404354 3.538888 14 H 1.099490 2.172861 2.171195 3.394729 4.172966 15 H 2.172262 1.102267 3.396875 3.801465 3.645703 16 H 2.171149 3.394710 1.099492 2.172923 3.789790 17 H 3.396792 3.801448 2.172163 1.102242 2.711818 18 H 4.196781 3.629124 3.885707 2.879324 1.092585 19 H 3.465699 3.258336 2.975256 2.118047 3.670396 20 H 3.838227 3.294870 3.395572 2.154419 2.409449 21 H 3.368302 2.426439 3.981836 3.826132 2.234346 22 H 3.395531 2.154478 3.838042 3.294540 2.931042 23 H 2.975288 2.118084 3.465591 3.258127 4.027459 6 7 8 9 10 6 C 0.000000 7 C 3.116532 0.000000 8 C 1.521997 2.748979 0.000000 9 C 4.102413 1.488173 3.866072 0.000000 10 O 4.239327 2.360351 4.495453 1.409656 0.000000 11 C 3.441314 2.329985 4.054117 2.279571 1.409597 12 O 4.054955 3.538808 4.970193 3.406695 2.233961 13 O 5.113776 2.503292 4.669423 1.220534 2.233948 14 H 3.983859 3.422711 3.471522 3.050153 3.681750 15 H 3.506931 2.573706 2.206096 3.183761 4.339134 16 H 3.471491 3.907507 3.983726 3.522441 3.140997 17 H 2.205929 3.679380 3.506682 4.021861 3.413005 18 H 2.726492 2.234242 3.189475 3.345915 3.342141 19 H 1.126177 4.216065 2.170225 5.123085 5.191174 20 H 1.124018 3.275698 2.179896 4.434834 4.480413 21 H 3.650649 1.092583 2.900512 2.248176 3.342126 22 H 2.179851 2.735506 1.124017 4.102548 4.841726 23 H 2.170181 3.817368 1.126168 4.842345 5.502029 11 12 13 14 15 11 C 0.000000 12 O 1.220539 0.000000 13 O 3.406646 4.437543 0.000000 14 H 4.303174 5.207759 3.030419 0.000000 15 H 4.573392 5.720803 3.426856 2.516149 0.000000 16 H 3.308091 3.674386 4.043502 2.509363 4.310821 17 H 2.485679 2.495352 5.068173 4.310758 4.882529 18 H 2.248269 2.931733 4.533090 5.146629 4.289308 19 H 4.392073 4.834492 6.075542 4.493438 4.214704 20 H 3.421520 3.922204 5.557073 4.935435 4.169723 21 H 3.345936 4.533086 2.931721 3.949579 2.379054 22 H 4.315452 5.274665 4.932914 4.313471 2.488921 23 H 5.110229 5.970286 5.518521 3.810067 2.592828 16 17 18 19 20 16 H 0.000000 17 H 2.516095 0.000000 18 H 4.687338 3.099931 0.000000 19 H 3.810005 2.592731 3.745630 0.000000 20 H 4.313492 2.488809 2.099434 1.800411 0.000000 21 H 4.868334 4.628460 2.693802 4.716930 3.716916 22 H 4.935250 4.169402 2.920926 2.902475 2.292010 23 H 4.493332 4.214485 4.254267 2.261185 2.902421 21 22 23 21 H 0.000000 22 H 2.532657 0.000000 23 H 3.866315 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 1.014282 1.138892 1.189143 2 6 0 1.520375 1.286857 -0.101598 3 6 0 0.689723 -0.147723 1.625450 4 6 0 0.890413 -1.210187 0.745137 5 6 0 -0.308805 -0.744589 -1.166940 6 6 0 2.038927 -1.176249 -0.203028 7 6 0 -0.271213 0.664622 -1.196613 8 6 0 2.392568 0.225668 -0.678467 9 6 0 -1.340963 1.147530 -0.281684 10 8 0 -1.993117 0.036533 0.290602 11 6 0 -1.401947 -1.130722 -0.233801 12 8 0 -1.871363 -2.189720 0.150758 13 8 0 -1.752639 2.245259 0.057753 14 1 0 0.727048 2.017295 1.784779 15 1 0 1.619213 2.287914 -0.552273 16 1 0 0.143961 -0.294084 2.568639 17 1 0 0.484583 -2.209370 0.972898 18 1 0 -0.014869 -1.411742 -1.980729 19 1 0 2.926223 -1.620842 0.329249 20 1 0 1.834681 -1.841975 -1.085360 21 1 0 0.057163 1.280505 -2.037206 22 1 0 2.367147 0.269220 -1.801352 23 1 0 3.451649 0.461915 -0.377154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2104349 0.9286608 0.7045678 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 472.5730472472 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) = -0.377938541972E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9992 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=1.29D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.40D-04 Max=7.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.23D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.91D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.89D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.85D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=9.06D-08 Max=1.56D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.50D-08 Max=4.54D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.31D-09 Max=5.92D-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 -- -1.55663 -1.45100 -1.44289 -1.36763 -1.23720 Alpha occ. eigenvalues -- -1.18934 -1.17538 -0.97229 -0.89017 -0.86740 Alpha occ. eigenvalues -- -0.83087 -0.81394 -0.68204 -0.66019 -0.65010 Alpha occ. eigenvalues -- -0.63922 -0.63305 -0.59555 -0.58806 -0.56826 Alpha occ. eigenvalues -- -0.55362 -0.54926 -0.54590 -0.52442 -0.52130 Alpha occ. eigenvalues -- -0.47227 -0.46793 -0.45584 -0.45117 -0.44216 Alpha occ. eigenvalues -- -0.43015 -0.42425 -0.37783 -0.33468 Alpha virt. eigenvalues -- -0.04346 -0.02313 0.03389 0.05175 0.06399 Alpha virt. eigenvalues -- 0.06693 0.09045 0.10428 0.11822 0.11979 Alpha virt. eigenvalues -- 0.12151 0.13095 0.13435 0.13723 0.14186 Alpha virt. eigenvalues -- 0.14423 0.14811 0.15143 0.15502 0.15709 Alpha virt. eigenvalues -- 0.16141 0.16587 0.17835 0.18503 0.19395 Alpha virt. eigenvalues -- 0.19554 0.22676 0.23211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129805 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.110286 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.146832 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127251 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.203567 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130540 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 4.175841 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137382 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.681774 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.259218 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.677366 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.276308 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 6.259683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847169 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866179 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845724 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850562 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819468 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 0.906710 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.910068 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.824178 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.912577 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901511 Mulliken charges: 1 1 C -0.129805 2 C -0.110286 3 C -0.146832 4 C -0.127251 5 C -0.203567 6 C -0.130540 7 C -0.175841 8 C -0.137382 9 C 0.318226 10 O -0.259218 11 C 0.322634 12 O -0.276308 13 O -0.259683 14 H 0.152831 15 H 0.133821 16 H 0.154276 17 H 0.149438 18 H 0.180532 19 H 0.093290 20 H 0.089932 21 H 0.175822 22 H 0.087423 23 H 0.098489 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023026 2 C 0.023535 3 C 0.007444 4 C 0.022187 5 C -0.023036 6 C 0.052682 7 C -0.000019 8 C 0.048530 9 C 0.318226 10 O -0.259218 11 C 0.322634 12 O -0.276308 13 O -0.259683 APT charges: 1 1 C -0.129805 2 C -0.110286 3 C -0.146832 4 C -0.127251 5 C -0.203567 6 C -0.130540 7 C -0.175841 8 C -0.137382 9 C 0.318226 10 O -0.259218 11 C 0.322634 12 O -0.276308 13 O -0.259683 14 H 0.152831 15 H 0.133821 16 H 0.154276 17 H 0.149438 18 H 0.180532 19 H 0.093290 20 H 0.089932 21 H 0.175822 22 H 0.087423 23 H 0.098489 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023026 2 C 0.023535 3 C 0.007444 4 C 0.022187 5 C -0.023036 6 C 0.052682 7 C -0.000019 8 C 0.048530 9 C 0.318226 10 O -0.259218 11 C 0.322634 12 O -0.276308 13 O -0.259683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1252 Y= 0.1475 Z= -2.3935 Tot= 5.6585 N-N= 4.725730472472D+02 E-N=-8.473219413432D+02 KE=-4.717576469640D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.748 9.546 118.904 -3.777 2.388 78.695 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 0.005346344 0.011662125 -0.017368816 2 6 0.007112777 0.002664402 0.014400000 3 6 -0.001676992 -0.024151996 -0.010034129 4 6 0.016107079 0.003183726 0.016159014 5 6 -0.026584418 0.027254087 -0.002292860 6 6 0.002655420 -0.001100918 -0.000019814 7 6 -0.006224313 -0.021306785 -0.011575273 8 6 -0.000940037 0.000454425 -0.002284961 9 6 -0.002410107 0.000220755 0.005140487 10 8 -0.001183126 0.003412320 -0.001711346 11 6 0.000304938 0.001350730 -0.002657854 12 8 -0.003145868 -0.003160820 -0.000450179 13 8 -0.000481314 0.000137110 -0.001215175 14 1 -0.001146848 0.000715457 0.000016379 15 1 -0.000714843 -0.000203193 0.000888875 16 1 -0.001358024 -0.000044831 -0.000152096 17 1 -0.000743867 -0.000032045 -0.000125833 18 1 0.008623267 -0.001226158 0.008106907 19 1 0.000473572 0.000252325 0.000279614 20 1 0.003100953 -0.000759364 0.001552694 21 1 0.003981379 0.000665066 0.002174283 22 1 -0.001054661 -0.000036259 0.000998369 23 1 -0.000041311 0.000049841 0.000171713 ------------------------------------------------------------------- Cartesian Forces: Max 0.027254087 RMS 0.007900888 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018204481 RMS 0.004662197 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 --- -0.06866 0.00196 0.00397 0.00926 0.00988 Eigenvalues --- 0.01170 0.01293 0.01531 0.01813 0.02045 Eigenvalues --- 0.02179 0.02360 0.02700 0.02809 0.03309 Eigenvalues --- 0.03544 0.03763 0.03884 0.04063 0.04346 Eigenvalues --- 0.04762 0.04940 0.05492 0.05832 0.06548 Eigenvalues --- 0.07296 0.07631 0.08071 0.09533 0.10311 Eigenvalues --- 0.10950 0.11233 0.11699 0.12772 0.16245 Eigenvalues --- 0.16554 0.17775 0.18272 0.22873 0.27753 Eigenvalues --- 0.30241 0.31212 0.31593 0.32561 0.33627 Eigenvalues --- 0.34513 0.35204 0.35437 0.35887 0.36522 Eigenvalues --- 0.37244 0.37521 0.39193 0.41221 0.42424 Eigenvalues --- 0.43591 0.46374 0.52030 0.56196 0.64326 Eigenvalues --- 0.71346 1.17526 1.18545 Eigenvectors required to have negative eigenvalues: R4 D50 A45 D41 R11 1 -0.61413 -0.20790 -0.19979 0.19180 0.14477 D33 A7 D39 R7 D48 1 -0.14156 0.13928 0.13852 0.13661 0.13548 RFO step: Lambda0=2.501294870D-03 Lambda=-1.86371160D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.11769327 RMS(Int)= 0.00456243 Iteration 2 RMS(Cart)= 0.00605050 RMS(Int)= 0.00095391 Iteration 3 RMS(Cart)= 0.00003242 RMS(Int)= 0.00095379 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00095379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63482 -0.01223 0.00000 -0.01200 -0.01230 2.62252 R2 2.63959 0.01820 0.00000 0.01370 0.01294 2.65253 R3 2.07773 0.00093 0.00000 0.00173 0.00173 2.07946 R4 4.13847 0.01283 0.00000 -0.01688 -0.01777 4.12069 R5 2.81539 0.00168 0.00000 0.00480 0.00441 2.81980 R6 2.08298 -0.00059 0.00000 -0.00049 -0.00049 2.08249 R7 2.63483 -0.01354 0.00000 -0.01122 -0.01167 2.62317 R8 2.07774 0.00062 0.00000 0.00241 0.00241 2.08015 R9 2.81516 -0.00812 0.00000 -0.00915 -0.00943 2.80573 R10 2.08294 0.00027 0.00000 0.00099 0.00099 2.08393 R11 2.66456 -0.01793 0.00000 -0.01777 -0.01681 2.64776 R12 2.81233 0.00171 0.00000 -0.00467 -0.00466 2.80768 R13 2.06469 0.00270 0.00000 0.00660 0.00731 2.07200 R14 2.87616 -0.00170 0.00000 -0.00225 -0.00286 2.87330 R15 2.12817 0.00041 0.00000 -0.00050 -0.00050 2.12767 R16 2.12409 -0.00101 0.00000 -0.00922 -0.00925 2.11483 R17 2.81224 0.00544 0.00000 0.01165 0.01134 2.82358 R18 2.06468 0.00009 0.00000 -0.00016 -0.00016 2.06452 R19 2.12408 -0.00103 0.00000 -0.00332 -0.00332 2.12077 R20 2.12815 0.00003 0.00000 0.00097 0.00097 2.12912 R21 2.66386 -0.00418 0.00000 -0.00557 -0.00527 2.65860 R22 2.30648 -0.00003 0.00000 0.00002 0.00002 2.30650 R23 2.66375 -0.00081 0.00000 0.00300 0.00351 2.66726 R24 2.30648 0.00386 0.00000 0.00047 0.00047 2.30695 R25 3.96736 0.01180 0.00000 0.01719 0.01870 3.98605 A1 2.06151 -0.00191 0.00000 -0.00456 -0.00528 2.05623 A2 2.10778 0.00041 0.00000 0.00512 0.00566 2.11345 A3 2.10131 0.00186 0.00000 0.00014 0.00024 2.10155 A4 1.70700 0.00033 0.00000 -0.07161 -0.07090 1.63610 A5 2.08904 -0.00190 0.00000 0.00540 0.00706 2.09609 A6 2.10299 0.00389 0.00000 0.01904 0.01772 2.12071 A7 1.65384 0.00434 0.00000 0.05948 0.05660 1.71043 A8 1.69810 -0.00498 0.00000 -0.00250 -0.00037 1.69773 A9 2.02203 -0.00190 0.00000 -0.01756 -0.01777 2.00426 A10 2.06149 0.00167 0.00000 0.00956 0.00872 2.07020 A11 2.10123 -0.00070 0.00000 -0.00793 -0.00748 2.09374 A12 2.10787 -0.00070 0.00000 -0.00068 -0.00043 2.10744 A13 2.08916 0.00190 0.00000 0.00825 0.00879 2.09795 A14 2.10285 -0.00002 0.00000 -0.00653 -0.00709 2.09576 A15 2.02197 -0.00026 0.00000 0.01050 0.01004 2.03201 A16 1.86720 0.00401 0.00000 0.01232 0.01186 1.87907 A17 2.19866 0.00010 0.00000 -0.03341 -0.03515 2.16351 A18 2.10157 -0.00285 0.00000 0.03498 0.03678 2.13835 A19 1.98116 0.00065 0.00000 -0.00829 -0.00782 1.97334 A20 1.87299 -0.00100 0.00000 0.02082 0.02030 1.89328 A21 1.92414 -0.00237 0.00000 -0.04524 -0.04595 1.87819 A22 1.90520 0.00000 0.00000 -0.00252 -0.00221 1.90299 A23 1.92043 -0.00040 0.00000 0.03248 0.03247 1.95290 A24 1.85497 0.00334 0.00000 0.00352 0.00386 1.85883 A25 1.87052 -0.00358 0.00000 -0.04013 -0.04091 1.82961 A26 1.76039 0.00951 0.00000 0.05813 0.05958 1.81997 A27 1.54945 -0.00675 0.00000 -0.03580 -0.03529 1.51416 A28 1.86733 -0.00171 0.00000 -0.00751 -0.00709 1.86024 A29 2.19885 0.00454 0.00000 0.03206 0.03092 2.22977 A30 2.10149 -0.00179 0.00000 -0.01215 -0.01162 2.08987 A31 1.98134 0.00313 0.00000 0.01540 0.01308 1.99442 A32 1.92407 -0.00328 0.00000 -0.00654 -0.00618 1.91789 A33 1.87290 0.00101 0.00000 -0.00911 -0.00805 1.86485 A34 1.92037 0.00098 0.00000 0.00162 0.00217 1.92255 A35 1.90515 -0.00277 0.00000 -0.00863 -0.00775 1.89741 A36 1.85503 0.00076 0.00000 0.00639 0.00601 1.86105 A37 1.90329 0.00206 0.00000 0.00161 0.00105 1.90435 A38 2.35362 -0.00148 0.00000 -0.00531 -0.00505 2.34857 A39 2.02627 -0.00059 0.00000 0.00369 0.00395 2.03022 A40 1.88344 -0.00359 0.00000 -0.00045 -0.00010 1.88334 A41 1.90336 -0.00075 0.00000 -0.00590 -0.00600 1.89736 A42 2.35346 0.00092 0.00000 0.00618 0.00617 2.35963 A43 2.02636 -0.00017 0.00000 -0.00024 -0.00026 2.02610 A44 1.61530 0.01687 0.00000 0.21427 0.21555 1.83085 A45 1.95356 -0.00357 0.00000 -0.12720 -0.12761 1.82595 D1 1.14667 0.00843 0.00000 0.05296 0.05020 1.19687 D2 -0.59955 0.00358 0.00000 0.02493 0.02516 -0.57439 D3 2.94894 0.00377 0.00000 0.00965 0.00876 2.95770 D4 -1.82574 0.00585 0.00000 0.04829 0.04595 -1.77980 D5 2.71122 0.00101 0.00000 0.02027 0.02091 2.73213 D6 -0.02347 0.00120 0.00000 0.00499 0.00450 -0.01896 D7 -0.00006 0.00150 0.00000 0.01818 0.01701 0.01695 D8 -2.97307 -0.00021 0.00000 0.01194 0.01163 -2.96144 D9 2.97301 0.00393 0.00000 0.02334 0.02178 2.99479 D10 0.00000 0.00221 0.00000 0.01709 0.01640 0.01640 D11 -1.38452 0.00616 0.00000 0.10705 0.10820 -1.27632 D12 0.56607 0.00700 0.00000 0.10937 0.10961 0.67568 D13 2.67367 0.00459 0.00000 0.09461 0.09442 2.76808 D14 0.72510 0.00518 0.00000 0.11223 0.11235 0.83744 D15 2.67568 0.00602 0.00000 0.11455 0.11375 2.78944 D16 -1.49991 0.00361 0.00000 0.09978 0.09856 -1.40134 D17 2.76468 0.00326 0.00000 0.10495 0.10531 2.86999 D18 -1.56792 0.00409 0.00000 0.10727 0.10672 -1.46120 D19 0.53968 0.00169 0.00000 0.09251 0.09153 0.63121 D20 0.57374 -0.00173 0.00000 -0.04994 -0.04973 0.52400 D21 2.73727 -0.00067 0.00000 -0.04149 -0.04199 2.69528 D22 -1.53286 -0.00090 0.00000 -0.04237 -0.04248 -1.57534 D23 -1.20281 -0.00433 0.00000 -0.00299 -0.00227 -1.20509 D24 0.96072 -0.00327 0.00000 0.00545 0.00547 0.96619 D25 2.97377 -0.00350 0.00000 0.00458 0.00498 2.97875 D26 -2.95653 -0.00060 0.00000 -0.02734 -0.02676 -2.98328 D27 -0.79300 0.00047 0.00000 -0.01889 -0.01901 -0.81201 D28 1.22006 0.00023 0.00000 -0.01977 -0.01951 1.20055 D29 0.59980 -0.00400 0.00000 -0.02344 -0.02317 0.57663 D30 -2.94892 0.00048 0.00000 0.01331 0.01363 -2.93529 D31 -2.71105 -0.00228 0.00000 -0.01790 -0.01845 -2.72949 D32 0.02342 0.00220 0.00000 0.01885 0.01835 0.04177 D33 -0.57397 0.00429 0.00000 -0.00446 -0.00417 -0.57813 D34 1.53264 0.00401 0.00000 0.00162 0.00219 1.53484 D35 -2.73749 0.00618 0.00000 -0.00615 -0.00627 -2.74376 D36 2.95654 -0.00001 0.00000 -0.03573 -0.03580 2.92074 D37 -1.22004 -0.00030 0.00000 -0.02965 -0.02944 -1.24948 D38 0.79301 0.00187 0.00000 -0.03741 -0.03790 0.75511 D39 1.87634 0.01009 0.00000 0.07025 0.07169 1.94803 D40 0.00014 0.00159 0.00000 0.02465 0.02484 0.02498 D41 -2.63797 0.00040 0.00000 0.00560 0.00496 -2.63301 D42 -1.76919 0.01197 0.00000 0.11119 0.11246 -1.65673 D43 2.63780 0.00347 0.00000 0.06560 0.06561 2.70341 D44 -0.00031 0.00228 0.00000 0.04654 0.04573 0.04542 D45 -0.00992 -0.00044 0.00000 -0.01811 -0.01832 -0.02824 D46 3.12876 -0.00080 0.00000 0.00059 0.00065 3.12942 D47 -2.68124 -0.00306 0.00000 -0.03310 -0.03358 -2.71482 D48 0.45744 -0.00342 0.00000 -0.01439 -0.01460 0.44284 D49 1.77527 -0.00825 0.00000 -0.14776 -0.14654 1.62874 D50 -1.93141 -0.00426 0.00000 -0.11131 -0.11068 -2.04209 D51 0.00009 -0.00161 0.00000 0.03917 0.03877 0.03886 D52 -2.16545 -0.00035 0.00000 0.03520 0.03552 -2.12993 D53 2.08842 -0.00023 0.00000 0.03156 0.03153 2.11994 D54 -2.08826 -0.00076 0.00000 0.01990 0.01966 -2.06860 D55 2.02938 0.00049 0.00000 0.01593 0.01641 2.04579 D56 0.00007 0.00062 0.00000 0.01229 0.01242 0.01249 D57 2.16563 -0.00456 0.00000 -0.00132 -0.00264 2.16299 D58 0.00008 -0.00331 0.00000 -0.00530 -0.00588 -0.00580 D59 -2.02923 -0.00318 0.00000 -0.00894 -0.00988 -2.03911 D60 0.91267 0.00392 0.00000 -0.08199 -0.08006 0.83261 D61 -1.28556 0.00508 0.00000 -0.06225 -0.05979 -1.34536 D62 2.93704 0.00339 0.00000 -0.07833 -0.07709 2.85995 D63 -1.94335 -0.00160 0.00000 -0.00067 -0.00038 -1.94373 D64 1.20108 0.00016 0.00000 0.00842 0.00882 1.20990 D65 0.00968 -0.00223 0.00000 -0.02351 -0.02361 -0.01394 D66 -3.12908 -0.00047 0.00000 -0.01442 -0.01442 3.13968 D67 2.68151 0.00108 0.00000 0.00949 0.00897 2.69048 D68 -0.45724 0.00283 0.00000 0.01858 0.01816 -0.43909 D69 -0.01588 0.00198 0.00000 0.01208 0.01217 -0.00371 D70 3.12347 0.00059 0.00000 0.00489 0.00484 3.12831 D71 0.01597 -0.00101 0.00000 0.00328 0.00322 0.01919 D72 -3.12332 -0.00073 0.00000 -0.01150 -0.01169 -3.13501 D73 -0.16548 0.00260 0.00000 0.07506 0.08063 -0.08484 Item Value Threshold Converged? Maximum Force 0.018204 0.000450 NO RMS Force 0.004662 0.000300 NO Maximum Displacement 0.466486 0.001800 NO RMS Displacement 0.116885 0.001200 NO Predicted change in Energy=-1.045185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795683 1.084173 1.323217 2 6 0 1.414084 1.326264 0.104653 3 6 0 0.528180 -0.249844 1.668315 4 6 0 0.911322 -1.253548 0.789304 5 6 0 -0.353576 -0.692542 -0.935431 6 6 0 2.134246 -1.095485 -0.037673 7 6 0 -0.319841 0.702520 -1.061265 8 6 0 2.396554 0.346123 -0.443672 9 6 0 -1.488743 1.228378 -0.293352 10 8 0 -2.202655 0.147793 0.256148 11 6 0 -1.549865 -1.043471 -0.127208 12 8 0 -2.054212 -2.082850 0.267306 13 8 0 -1.933361 2.342177 -0.066414 14 1 0 0.385774 1.908417 1.926113 15 1 0 1.498847 2.345482 -0.305745 16 1 0 -0.107884 -0.475826 2.537820 17 1 0 0.546863 -2.284173 0.934481 18 1 0 0.091033 -1.383907 -1.661067 19 1 0 3.014858 -1.477213 0.550962 20 1 0 2.030927 -1.767212 -0.926797 21 1 0 0.098267 1.290249 -1.881818 22 1 0 2.437489 0.431562 -1.561928 23 1 0 3.410956 0.650956 -0.059646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387777 0.000000 3 C 1.403657 2.390393 0.000000 4 C 2.400702 2.716053 1.388121 0.000000 5 C 3.094997 2.877842 2.784415 2.211200 0.000000 6 C 2.897357 2.530564 2.490974 1.484727 2.675367 7 C 2.660038 2.180577 3.012763 2.960839 1.401132 8 C 2.495877 1.492174 2.882098 2.507008 2.980582 9 C 2.802266 2.931620 3.178247 3.618344 2.321810 10 O 3.317450 3.806907 3.099966 3.456134 2.354807 11 C 3.483130 3.801894 2.858674 2.634686 1.485760 12 O 4.389406 4.865962 3.462871 3.123238 2.504335 13 O 3.310790 3.502389 3.973291 4.664088 3.529934 14 H 1.100404 2.171184 2.178264 3.400964 3.937012 15 H 2.176891 1.102006 3.402179 3.807536 3.613526 16 H 2.173774 3.388837 1.100766 2.168166 3.488668 17 H 3.399820 3.804725 2.162719 1.102767 2.615463 18 H 3.936229 3.494747 3.544288 2.587313 1.096453 19 H 3.475889 3.259010 2.989729 2.128777 3.764494 20 H 3.836507 3.318731 3.360842 2.112431 2.615501 21 H 3.286504 2.383011 3.893605 3.777149 2.243050 22 H 3.383117 2.150660 3.813691 3.270637 3.073459 23 H 2.989923 2.114364 3.479610 3.255152 4.091905 6 7 8 9 10 6 C 0.000000 7 C 3.209845 0.000000 8 C 1.520485 2.808423 0.000000 9 C 4.311816 1.494172 3.987042 0.000000 10 O 4.521148 2.363956 4.656372 1.406870 0.000000 11 C 3.685566 2.331074 4.195872 2.278735 1.411454 12 O 4.314056 3.539976 5.120030 3.405631 2.235604 13 O 5.325765 2.506322 4.782752 1.220547 2.234254 14 H 3.992122 3.297954 3.478489 2.983671 3.548034 15 H 3.509394 2.564714 2.195982 3.189635 4.341276 16 H 3.470488 3.792999 3.979586 3.581427 3.159588 17 H 2.208584 3.695201 3.498445 4.241377 3.732886 18 H 2.625513 2.209470 3.128974 3.345201 3.358991 19 H 1.125915 4.297758 2.167060 5.321232 5.472659 20 H 1.119122 3.412296 2.198471 4.665071 4.794769 21 H 3.638381 1.092496 2.870847 2.246254 3.342207 22 H 2.178803 2.815483 1.122261 4.202320 4.991679 23 H 2.163452 3.863256 1.126682 4.939138 5.644956 11 12 13 14 15 11 C 0.000000 12 O 1.220785 0.000000 13 O 3.407840 4.439239 0.000000 14 H 4.083683 4.963404 3.088154 0.000000 15 H 4.561965 5.706377 3.440544 2.532024 0.000000 16 H 3.082841 3.394989 4.249182 2.510478 4.315927 17 H 2.657592 2.692813 5.343820 4.311275 4.886526 18 H 2.271820 2.968033 4.530429 4.877923 4.210366 19 H 4.635164 5.112995 6.281223 4.501735 4.200622 20 H 3.739681 4.267770 5.774332 4.935167 4.193217 21 H 3.352797 4.541993 2.920574 3.868479 2.357785 22 H 4.486996 5.462942 4.999133 4.307791 2.474295 23 H 5.242651 6.119530 5.605533 3.830950 2.566738 16 17 18 19 20 16 H 0.000000 17 H 2.503899 0.000000 18 H 4.300563 2.784803 0.000000 19 H 3.834305 2.624741 3.667496 0.000000 20 H 4.271506 2.435990 2.109328 1.798886 0.000000 21 H 4.763898 4.572666 2.683262 4.699337 3.741031 22 H 4.910215 4.145085 2.968436 2.905353 2.324498 23 H 4.516492 4.219750 4.210357 2.249186 2.916156 21 22 23 21 H 0.000000 22 H 2.512297 0.000000 23 H 3.834439 1.803503 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853112 1.010949 1.274920 2 6 0 1.399349 1.399647 0.059822 3 6 0 0.712905 -0.364005 1.520063 4 6 0 1.143395 -1.259403 0.550620 5 6 0 -0.232682 -0.678690 -1.079899 6 6 0 2.314366 -0.931877 -0.301418 7 6 0 -0.321524 0.719553 -1.093861 8 6 0 2.437895 0.554202 -0.598378 9 6 0 -1.498625 1.080566 -0.247308 10 8 0 -2.096378 -0.097383 0.236852 11 6 0 -1.361666 -1.193996 -0.262992 12 8 0 -1.760478 -2.300767 0.063078 13 8 0 -2.025859 2.130485 0.083493 14 1 0 0.399943 1.747176 1.955726 15 1 0 1.381464 2.451100 -0.269640 16 1 0 0.133662 -0.711194 2.389329 17 1 0 0.873076 -2.325981 0.624325 18 1 0 0.238911 -1.270411 -1.873421 19 1 0 3.246971 -1.279954 0.224677 20 1 0 2.232180 -1.539125 -1.237862 21 1 0 0.012254 1.403257 -1.877882 22 1 0 2.426404 0.729272 -1.706840 23 1 0 3.437705 0.915508 -0.225216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2515418 0.8858264 0.6680345 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 470.5127081673 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998142 -0.040859 0.006367 -0.044754 Ang= -6.99 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) = -0.478528320265E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 0.001448044 0.000839545 -0.002889941 2 6 0.006311374 0.001594460 0.004607556 3 6 0.000684051 -0.004134257 0.000055890 4 6 0.003720964 0.000662971 0.009488819 5 6 -0.008423992 0.003838332 -0.009488890 6 6 -0.000257923 -0.000591000 0.000252651 7 6 -0.004843994 -0.003646932 -0.002524929 8 6 -0.000674407 0.000896109 -0.002566370 9 6 0.000925711 0.001906749 0.000870181 10 8 -0.000577950 0.000066980 -0.000779997 11 6 -0.000368325 0.000338485 0.000179597 12 8 -0.000752051 -0.000399364 -0.000875433 13 8 -0.000204275 -0.000139006 -0.000428356 14 1 -0.000726669 -0.000191713 -0.000275526 15 1 -0.001065142 0.000909740 0.001978530 16 1 -0.000618833 0.000208136 -0.000313872 17 1 -0.000352783 -0.000101960 -0.000317890 18 1 0.000494587 -0.001385697 0.007099464 19 1 -0.000438534 -0.000051638 0.000602585 20 1 0.004420368 0.000529326 -0.004381505 21 1 0.001960208 -0.001126829 0.000242925 22 1 -0.000736442 -0.000310720 -0.000052538 23 1 0.000076014 0.000288284 -0.000482950 ------------------------------------------------------------------- Cartesian Forces: Max 0.009488890 RMS 0.002791329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008818164 RMS 0.001735907 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 --- -0.05939 0.00190 0.00291 0.00934 0.00986 Eigenvalues --- 0.01171 0.01289 0.01519 0.01795 0.02035 Eigenvalues --- 0.02169 0.02357 0.02718 0.02825 0.03360 Eigenvalues --- 0.03544 0.03770 0.03884 0.04089 0.04329 Eigenvalues --- 0.04760 0.04955 0.05542 0.05986 0.06544 Eigenvalues --- 0.07310 0.07625 0.08080 0.09711 0.10304 Eigenvalues --- 0.10935 0.11227 0.11700 0.12772 0.16212 Eigenvalues --- 0.16511 0.17763 0.18213 0.22254 0.27740 Eigenvalues --- 0.30229 0.31202 0.31592 0.32499 0.33616 Eigenvalues --- 0.34503 0.35203 0.35430 0.35884 0.36522 Eigenvalues --- 0.37234 0.37512 0.39184 0.41236 0.42414 Eigenvalues --- 0.43548 0.46373 0.52083 0.56214 0.64314 Eigenvalues --- 0.71342 1.17526 1.18543 Eigenvectors required to have negative eigenvalues: R4 D41 D50 A45 D48 1 0.63717 -0.21267 0.18486 0.16330 -0.14782 D67 R11 D31 D33 D39 1 0.14567 -0.14323 -0.14285 0.14181 -0.14099 RFO step: Lambda0=1.764301028D-03 Lambda=-5.42628691D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09970807 RMS(Int)= 0.00522106 Iteration 2 RMS(Cart)= 0.00667371 RMS(Int)= 0.00190381 Iteration 3 RMS(Cart)= 0.00003665 RMS(Int)= 0.00190371 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00190371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62252 -0.00061 0.00000 0.01312 0.01310 2.63562 R2 2.65253 0.00318 0.00000 -0.01326 -0.01407 2.63846 R3 2.07946 -0.00002 0.00000 0.00028 0.00028 2.07974 R4 4.12069 0.00882 0.00000 -0.05561 -0.05635 4.06435 R5 2.81980 0.00018 0.00000 0.00325 0.00429 2.82409 R6 2.08249 0.00002 0.00000 0.00051 0.00051 2.08300 R7 2.62317 -0.00257 0.00000 0.01012 0.00935 2.63252 R8 2.08015 0.00007 0.00000 -0.00005 -0.00005 2.08009 R9 2.80573 0.00158 0.00000 0.00758 0.00687 2.81259 R10 2.08393 0.00017 0.00000 -0.00112 -0.00112 2.08281 R11 2.64776 -0.00167 0.00000 0.01409 0.01362 2.66138 R12 2.80768 0.00059 0.00000 -0.00243 -0.00261 2.80507 R13 2.07200 -0.00204 0.00000 -0.00680 -0.00679 2.06521 R14 2.87330 0.00041 0.00000 0.00603 0.00628 2.87958 R15 2.12767 -0.00001 0.00000 -0.00037 -0.00037 2.12730 R16 2.11483 0.00347 0.00000 0.00551 0.00598 2.12081 R17 2.82358 0.00053 0.00000 -0.00517 -0.00558 2.81800 R18 2.06452 -0.00004 0.00000 0.00093 0.00093 2.06545 R19 2.12077 0.00000 0.00000 -0.00013 -0.00013 2.12063 R20 2.12912 -0.00002 0.00000 -0.00030 -0.00030 2.12882 R21 2.65860 -0.00034 0.00000 0.00459 0.00535 2.66395 R22 2.30650 -0.00013 0.00000 0.00010 0.00010 2.30660 R23 2.66726 -0.00034 0.00000 -0.00214 -0.00125 2.66602 R24 2.30695 0.00037 0.00000 0.00003 0.00003 2.30698 R25 3.98605 0.00438 0.00000 0.04142 0.04216 4.02821 A1 2.05623 0.00134 0.00000 0.00561 0.00522 2.06145 A2 2.11345 -0.00052 0.00000 -0.00721 -0.00679 2.10666 A3 2.10155 -0.00066 0.00000 0.00016 -0.00008 2.10147 A4 1.63610 0.00413 0.00000 0.03559 0.03513 1.67123 A5 2.09609 -0.00071 0.00000 -0.00375 -0.00229 2.09380 A6 2.12071 -0.00003 0.00000 -0.01783 -0.01930 2.10142 A7 1.71043 -0.00150 0.00000 -0.03369 -0.03757 1.67286 A8 1.69773 -0.00243 0.00000 0.01613 0.01985 1.71758 A9 2.00426 0.00058 0.00000 0.01396 0.01417 2.01843 A10 2.07020 -0.00094 0.00000 -0.00627 -0.00733 2.06287 A11 2.09374 0.00029 0.00000 0.00560 0.00604 2.09978 A12 2.10744 0.00058 0.00000 -0.00032 0.00002 2.10746 A13 2.09795 0.00086 0.00000 -0.00955 -0.00873 2.08922 A14 2.09576 0.00008 0.00000 -0.00167 -0.00180 2.09396 A15 2.03201 -0.00035 0.00000 0.00830 0.00765 2.03966 A16 1.87907 0.00028 0.00000 -0.00244 -0.00230 1.87677 A17 2.16351 0.00161 0.00000 0.00303 0.00129 2.16480 A18 2.13835 -0.00109 0.00000 0.00444 0.00647 2.14482 A19 1.97334 0.00018 0.00000 -0.00046 -0.00034 1.97300 A20 1.89328 -0.00203 0.00000 -0.00577 -0.00713 1.88615 A21 1.87819 0.00278 0.00000 0.01606 0.01610 1.89429 A22 1.90299 0.00068 0.00000 0.00339 0.00534 1.90833 A23 1.95290 -0.00228 0.00000 -0.01096 -0.01267 1.94023 A24 1.85883 0.00069 0.00000 -0.00233 -0.00131 1.85752 A25 1.82961 0.00098 0.00000 0.02343 0.01741 1.84702 A26 1.81997 0.00233 0.00000 -0.02689 -0.02384 1.79613 A27 1.51416 -0.00299 0.00000 0.02606 0.02790 1.54206 A28 1.86024 -0.00025 0.00000 0.00006 0.00092 1.86116 A29 2.22977 0.00041 0.00000 -0.01829 -0.01879 2.21098 A30 2.08987 -0.00010 0.00000 0.00489 0.00494 2.09481 A31 1.99442 0.00043 0.00000 -0.00566 -0.00799 1.98643 A32 1.91789 -0.00089 0.00000 0.00263 0.00313 1.92101 A33 1.86485 0.00050 0.00000 0.00344 0.00439 1.86924 A34 1.92255 0.00089 0.00000 -0.00119 -0.00148 1.92107 A35 1.89741 -0.00110 0.00000 0.00192 0.00363 1.90104 A36 1.86105 0.00013 0.00000 -0.00070 -0.00107 1.85998 A37 1.90435 0.00038 0.00000 -0.00083 -0.00174 1.90261 A38 2.34857 -0.00022 0.00000 0.00313 0.00358 2.35214 A39 2.03022 -0.00017 0.00000 -0.00230 -0.00183 2.02839 A40 1.88334 -0.00045 0.00000 0.00206 0.00255 1.88589 A41 1.89736 0.00004 0.00000 0.00131 0.00071 1.89807 A42 2.35963 -0.00008 0.00000 -0.00494 -0.00464 2.35499 A43 2.02610 0.00004 0.00000 0.00361 0.00390 2.03000 A44 1.83085 0.00378 0.00000 0.09010 0.08135 1.91220 A45 1.82595 0.00140 0.00000 -0.07728 -0.08316 1.74280 D1 1.19687 0.00200 0.00000 -0.03365 -0.03835 1.15852 D2 -0.57439 0.00139 0.00000 -0.01505 -0.01513 -0.58951 D3 2.95770 0.00174 0.00000 0.00488 0.00324 2.96094 D4 -1.77980 0.00102 0.00000 -0.02388 -0.02749 -1.80728 D5 2.73213 0.00041 0.00000 -0.00527 -0.00426 2.72787 D6 -0.01896 0.00077 0.00000 0.01465 0.01411 -0.00486 D7 0.01695 -0.00075 0.00000 0.00717 0.00580 0.02275 D8 -2.96144 -0.00029 0.00000 0.01400 0.01432 -2.94712 D9 2.99479 0.00023 0.00000 -0.00327 -0.00569 2.98909 D10 0.01640 0.00069 0.00000 0.00357 0.00282 0.01922 D11 -1.27632 0.00149 0.00000 0.15806 0.15783 -1.11849 D12 0.67568 0.00249 0.00000 0.15663 0.15594 0.83162 D13 2.76808 0.00180 0.00000 0.16632 0.16598 2.93406 D14 0.83744 0.00136 0.00000 0.15604 0.15583 0.99327 D15 2.78944 0.00236 0.00000 0.15460 0.15394 2.94338 D16 -1.40134 0.00167 0.00000 0.16430 0.16399 -1.23736 D17 2.86999 0.00111 0.00000 0.16684 0.16641 3.03640 D18 -1.46120 0.00211 0.00000 0.16541 0.16452 -1.29667 D19 0.63121 0.00142 0.00000 0.17510 0.17457 0.80577 D20 0.52400 -0.00028 0.00000 -0.01117 -0.01037 0.51363 D21 2.69528 0.00052 0.00000 -0.01489 -0.01581 2.67947 D22 -1.57534 0.00049 0.00000 -0.01251 -0.01307 -1.58842 D23 -1.20509 -0.00407 0.00000 -0.03173 -0.02838 -1.23347 D24 0.96619 -0.00328 0.00000 -0.03545 -0.03382 0.93237 D25 2.97875 -0.00330 0.00000 -0.03307 -0.03108 2.94767 D26 -2.98328 -0.00071 0.00000 -0.03636 -0.03488 -3.01816 D27 -0.81201 0.00008 0.00000 -0.04008 -0.04032 -0.85233 D28 1.20055 0.00005 0.00000 -0.03771 -0.03758 1.16297 D29 0.57663 -0.00085 0.00000 0.02201 0.02335 0.59998 D30 -2.93529 0.00091 0.00000 0.01469 0.01617 -2.91912 D31 -2.72949 -0.00134 0.00000 0.01568 0.01537 -2.71412 D32 0.04177 0.00042 0.00000 0.00837 0.00819 0.04996 D33 -0.57813 0.00182 0.00000 -0.04483 -0.04549 -0.62362 D34 1.53484 0.00138 0.00000 -0.04487 -0.04393 1.49091 D35 -2.74376 0.00259 0.00000 -0.04223 -0.04081 -2.78457 D36 2.92074 0.00005 0.00000 -0.03590 -0.03672 2.88402 D37 -1.24948 -0.00040 0.00000 -0.03594 -0.03516 -1.28464 D38 0.75511 0.00082 0.00000 -0.03330 -0.03205 0.72307 D39 1.94803 0.00287 0.00000 -0.02668 -0.02511 1.92292 D40 0.02498 -0.00004 0.00000 -0.00646 -0.00607 0.01891 D41 -2.63301 -0.00012 0.00000 0.02001 0.01833 -2.61468 D42 -1.65673 0.00419 0.00000 -0.01508 -0.01179 -1.66852 D43 2.70341 0.00129 0.00000 0.00515 0.00725 2.71065 D44 0.04542 0.00121 0.00000 0.03162 0.03164 0.07706 D45 -0.02824 0.00031 0.00000 0.00503 0.00517 -0.02307 D46 3.12942 0.00003 0.00000 0.00691 0.00695 3.13636 D47 -2.71482 -0.00186 0.00000 -0.00596 -0.00632 -2.72114 D48 0.44284 -0.00213 0.00000 -0.00407 -0.00454 0.43829 D49 1.62874 -0.00506 0.00000 -0.20409 -0.21000 1.41874 D50 -2.04209 -0.00305 0.00000 -0.19261 -0.19719 -2.23928 D51 0.03886 -0.00185 0.00000 0.03557 0.03490 0.07376 D52 -2.12993 -0.00170 0.00000 0.03727 0.03789 -2.09205 D53 2.11994 -0.00172 0.00000 0.03767 0.03790 2.15785 D54 -2.06860 0.00013 0.00000 0.04082 0.04044 -2.02816 D55 2.04579 0.00029 0.00000 0.04252 0.04342 2.08922 D56 0.01249 0.00027 0.00000 0.04292 0.04344 0.05592 D57 2.16299 0.00022 0.00000 0.04811 0.04626 2.20925 D58 -0.00580 0.00037 0.00000 0.04981 0.04925 0.04345 D59 -2.03911 0.00036 0.00000 0.05021 0.04926 -1.98984 D60 0.83261 0.00250 0.00000 -0.12776 -0.12263 0.70998 D61 -1.34536 0.00182 0.00000 -0.13129 -0.12508 -1.47044 D62 2.85995 0.00185 0.00000 -0.12779 -0.12369 2.73626 D63 -1.94373 -0.00222 0.00000 -0.00902 -0.00469 -1.94842 D64 1.20990 -0.00122 0.00000 -0.00873 -0.00532 1.20458 D65 -0.01394 -0.00026 0.00000 0.00592 0.00514 -0.00880 D66 3.13968 0.00074 0.00000 0.00622 0.00451 -3.13899 D67 2.69048 -0.00002 0.00000 -0.02556 -0.02509 2.66539 D68 -0.43909 0.00099 0.00000 -0.02526 -0.02571 -0.46480 D69 -0.00371 0.00046 0.00000 -0.00278 -0.00191 -0.00563 D70 3.12831 -0.00034 0.00000 -0.00297 -0.00138 3.12694 D71 0.01919 -0.00048 0.00000 -0.00116 -0.00180 0.01738 D72 -3.13501 -0.00027 0.00000 -0.00272 -0.00329 -3.13830 D73 -0.08484 0.00239 0.00000 0.20761 0.20844 0.12360 Item Value Threshold Converged? Maximum Force 0.008818 0.000450 NO RMS Force 0.001736 0.000300 NO Maximum Displacement 0.396351 0.001800 NO RMS Displacement 0.099024 0.001200 NO Predicted change in Energy=-3.033603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780993 1.012219 1.369196 2 6 0 1.368595 1.321872 0.142796 3 6 0 0.553965 -0.332369 1.669119 4 6 0 0.951938 -1.290389 0.739356 5 6 0 -0.385357 -0.734228 -0.835704 6 6 0 2.177550 -1.064093 -0.074205 7 6 0 -0.281956 0.651893 -1.062430 8 6 0 2.379030 0.397447 -0.455382 9 6 0 -1.458061 1.282297 -0.396768 10 8 0 -2.242672 0.274594 0.200041 11 6 0 -1.628306 -0.968733 -0.058876 12 8 0 -2.190532 -1.954324 0.391527 13 8 0 -1.866572 2.426164 -0.276154 14 1 0 0.356369 1.804062 2.004721 15 1 0 1.410770 2.366079 -0.207730 16 1 0 -0.067103 -0.611409 2.534009 17 1 0 0.605910 -2.332037 0.839475 18 1 0 0.064776 -1.494479 -1.478932 19 1 0 3.063403 -1.419188 0.522798 20 1 0 2.126506 -1.717221 -0.985438 21 1 0 0.187403 1.139890 -1.920444 22 1 0 2.387121 0.506541 -1.572228 23 1 0 3.391175 0.733436 -0.092443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394710 0.000000 3 C 1.396214 2.393700 0.000000 4 C 2.393308 2.711715 1.393070 0.000000 5 C 3.045001 2.874258 2.705172 2.139740 0.000000 6 C 2.888745 2.528701 2.492113 1.488361 2.693917 7 C 2.678153 2.150759 3.021407 2.922565 1.408342 8 C 2.502150 1.494443 2.894304 2.512525 3.011175 9 C 2.864426 2.877965 3.305040 3.703726 2.325882 10 O 3.324690 3.760494 3.216796 3.597995 2.353742 11 C 3.430493 3.777428 2.855387 2.719981 1.484377 12 O 4.311169 4.843833 3.434420 3.230621 2.500677 13 O 3.422867 3.444022 4.153624 4.773681 3.534850 14 H 1.100551 2.173446 2.171638 3.395803 3.880861 15 H 2.171693 1.102277 3.396807 3.804899 3.637626 16 H 2.170766 3.393627 1.100738 2.172612 3.386936 17 H 3.390473 3.797118 2.165566 1.102175 2.518299 18 H 3.861132 3.501683 3.391170 2.397814 1.092861 19 H 3.440571 3.245025 2.965216 2.126446 3.769436 20 H 3.847668 3.329179 3.381918 2.129955 2.701509 21 H 3.345203 2.384385 3.897035 3.683111 2.239873 22 H 3.389297 2.154871 3.817140 3.260694 3.125477 23 H 3.004523 2.119534 3.505538 3.276833 4.119305 6 7 8 9 10 6 C 0.000000 7 C 3.157589 0.000000 8 C 1.523807 2.741186 0.000000 9 C 4.339039 1.491221 3.938232 0.000000 10 O 4.626625 2.362328 4.669561 1.409702 0.000000 11 C 3.807082 2.333711 4.252342 2.282606 1.410795 12 O 4.482138 3.542460 5.208549 3.410812 2.237736 13 O 5.345802 2.505449 4.708817 1.220598 2.235501 14 H 3.983082 3.338019 3.481642 3.054758 3.514421 15 H 3.517365 2.556221 2.207798 3.072541 4.229447 16 H 3.470760 3.817914 3.992220 3.756374 3.311421 17 H 2.216427 3.648203 3.502955 4.341853 3.913798 18 H 2.573384 2.213732 3.159559 3.346729 3.357511 19 H 1.125718 4.241904 2.173790 5.346706 5.579203 20 H 1.122287 3.379248 2.194664 4.710919 4.945947 21 H 3.496688 1.092990 2.738770 2.247091 3.339230 22 H 2.180569 2.721211 1.122191 4.094988 4.962833 23 H 2.168946 3.799923 1.126521 4.889678 5.660063 11 12 13 14 15 11 C 0.000000 12 O 1.220799 0.000000 13 O 3.410176 4.442907 0.000000 14 H 3.985694 4.818150 3.245130 0.000000 15 H 4.514323 5.656356 3.278607 2.514470 0.000000 16 H 3.047636 3.301909 4.512422 2.508779 4.308906 17 H 2.767192 2.857168 5.477068 4.304345 4.880238 18 H 2.271453 2.965887 4.533015 4.806375 4.281537 19 H 4.749041 5.282749 6.303151 4.462451 4.194415 20 H 3.939209 4.537517 5.797878 4.947107 4.217872 21 H 3.347914 4.535851 2.928652 3.984544 2.435889 22 H 4.537656 5.555816 4.843414 4.313012 2.504595 23 H 5.300349 6.213995 5.526570 3.841143 2.569206 16 17 18 19 20 16 H 0.000000 17 H 2.506981 0.000000 18 H 4.111071 2.523755 0.000000 19 H 3.807565 2.640616 3.606155 0.000000 20 H 4.291998 2.453674 2.131638 1.800382 0.000000 21 H 4.793117 4.454950 2.673925 4.559571 3.577351 22 H 4.912658 4.128746 3.066932 2.924880 2.314597 23 H 4.546047 4.245385 4.236849 2.262686 2.898715 21 22 23 21 H 0.000000 22 H 2.315415 0.000000 23 H 3.710923 1.802601 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843195 0.833574 1.381843 2 6 0 1.329551 1.393166 0.200517 3 6 0 0.781910 -0.558243 1.474050 4 6 0 1.235426 -1.310103 0.392535 5 6 0 -0.233846 -0.681097 -1.030166 6 6 0 2.385338 -0.820428 -0.415634 7 6 0 -0.296124 0.725836 -1.039489 8 6 0 2.404179 0.695544 -0.568805 9 6 0 -1.499218 1.105221 -0.244272 10 8 0 -2.136040 -0.066578 0.212462 11 6 0 -1.401933 -1.175264 -0.258967 12 8 0 -1.827948 -2.276993 0.049345 13 8 0 -2.025063 2.161500 0.068172 14 1 0 0.366587 1.464059 2.147705 15 1 0 1.238004 2.476246 0.017290 16 1 0 0.240493 -1.036640 2.304489 17 1 0 1.012315 -2.388137 0.339114 18 1 0 0.264193 -1.276417 -1.799515 19 1 0 3.334353 -1.156025 0.088337 20 1 0 2.360399 -1.328534 -1.416000 21 1 0 0.071949 1.390464 -1.825248 22 1 0 2.343120 0.973702 -1.654260 23 1 0 3.390146 1.088607 -0.191419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587626 0.8716486 0.6582351 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 469.7518459230 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 -0.027306 -0.001976 -0.003789 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) = -0.504995379370E-01 A.U. after 16 cycles NFock= 15 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 -0.000535277 -0.001139334 0.001260860 2 6 0.000115043 -0.002144854 -0.002976304 3 6 -0.000096144 0.003520898 0.002964540 4 6 -0.001494152 -0.000823423 -0.001555612 5 6 0.002660042 -0.002816132 -0.001650314 6 6 0.000163771 -0.000259153 -0.000079327 7 6 0.001783127 0.004848592 0.002602910 8 6 -0.000069719 0.000444706 0.000941893 9 6 -0.000410765 -0.000263260 -0.000192282 10 8 0.000042256 -0.000184143 -0.000529848 11 6 -0.001523454 0.001398031 0.000152256 12 8 -0.000578863 0.000161119 -0.000532458 13 8 0.000033846 -0.000481419 0.000004314 14 1 0.000141504 0.000050892 0.000073413 15 1 -0.000426843 0.000139753 0.000674841 16 1 0.000201571 -0.000040039 0.000185091 17 1 0.001289546 -0.000990129 0.001221727 18 1 -0.003465192 -0.002287090 -0.000226268 19 1 -0.000128861 0.000419790 0.000160132 20 1 0.002708655 0.001577237 -0.001784755 21 1 0.000153315 -0.000774153 -0.000487139 22 1 -0.000502205 -0.000081516 0.000144317 23 1 -0.000061201 -0.000276375 -0.000371983 ------------------------------------------------------------------- Cartesian Forces: Max 0.004848592 RMS 0.001414706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003075294 RMS 0.000896194 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 --- -0.06042 0.00191 0.00344 0.00933 0.01141 Eigenvalues --- 0.01171 0.01312 0.01554 0.01781 0.02033 Eigenvalues --- 0.02161 0.02377 0.02727 0.02833 0.03377 Eigenvalues --- 0.03548 0.03778 0.03883 0.04093 0.04320 Eigenvalues --- 0.04740 0.04957 0.05517 0.05985 0.06553 Eigenvalues --- 0.07305 0.07621 0.08084 0.09690 0.10304 Eigenvalues --- 0.10937 0.11229 0.11691 0.12768 0.16202 Eigenvalues --- 0.16493 0.17753 0.18205 0.22186 0.27715 Eigenvalues --- 0.30176 0.31196 0.31590 0.32483 0.33589 Eigenvalues --- 0.34482 0.35199 0.35408 0.35882 0.36522 Eigenvalues --- 0.37226 0.37507 0.39183 0.41254 0.42395 Eigenvalues --- 0.43541 0.46325 0.52112 0.56199 0.64255 Eigenvalues --- 0.71307 1.17526 1.18542 Eigenvectors required to have negative eigenvalues: R4 D41 D50 A45 D67 1 0.63899 -0.20919 0.20030 0.16212 0.14705 D48 R11 D31 D33 D68 1 -0.14523 -0.14343 -0.14226 0.14178 0.13731 RFO step: Lambda0=2.081289971D-05 Lambda=-1.84550637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06120616 RMS(Int)= 0.00294055 Iteration 2 RMS(Cart)= 0.00378208 RMS(Int)= 0.00124116 Iteration 3 RMS(Cart)= 0.00001442 RMS(Int)= 0.00124111 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00124111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 0.00171 0.00000 -0.00546 -0.00545 2.63017 R2 2.63846 -0.00145 0.00000 0.00474 0.00553 2.64399 R3 2.07974 0.00002 0.00000 0.00064 0.00064 2.08038 R4 4.06435 -0.00056 0.00000 0.03066 0.03042 4.09477 R5 2.82409 -0.00117 0.00000 -0.00668 -0.00780 2.81629 R6 2.08300 -0.00010 0.00000 0.00010 0.00010 2.08310 R7 2.63252 0.00299 0.00000 -0.00003 0.00071 2.63323 R8 2.08009 0.00004 0.00000 -0.00040 -0.00040 2.07969 R9 2.81259 0.00157 0.00000 0.00718 0.00733 2.81992 R10 2.08281 0.00064 0.00000 0.00054 0.00054 2.08335 R11 2.66138 0.00308 0.00000 -0.00143 0.00069 2.66207 R12 2.80507 0.00139 0.00000 0.00888 0.00924 2.81431 R13 2.06521 0.00020 0.00000 -0.00345 -0.00309 2.06212 R14 2.87958 -0.00088 0.00000 -0.00149 -0.00374 2.87584 R15 2.12730 -0.00015 0.00000 0.00089 0.00089 2.12819 R16 2.12081 0.00146 0.00000 0.00246 0.00268 2.12349 R17 2.81800 -0.00009 0.00000 -0.00373 -0.00367 2.81433 R18 2.06545 0.00010 0.00000 0.00047 0.00047 2.06592 R19 2.12063 -0.00016 0.00000 0.00095 0.00095 2.12158 R20 2.12882 -0.00026 0.00000 -0.00166 -0.00166 2.12716 R21 2.66395 -0.00063 0.00000 -0.00059 -0.00125 2.66270 R22 2.30660 -0.00046 0.00000 -0.00046 -0.00046 2.30613 R23 2.66602 -0.00068 0.00000 -0.00389 -0.00437 2.66165 R24 2.30698 -0.00006 0.00000 -0.00064 -0.00064 2.30634 R25 4.02821 0.00202 0.00000 0.17679 0.17706 4.20528 A1 2.06145 0.00077 0.00000 0.00562 0.00441 2.06587 A2 2.10666 -0.00033 0.00000 -0.00077 -0.00007 2.10659 A3 2.10147 -0.00034 0.00000 -0.00430 -0.00382 2.09765 A4 1.67123 0.00268 0.00000 0.03334 0.03406 1.70529 A5 2.09380 -0.00004 0.00000 0.00797 0.00924 2.10304 A6 2.10142 -0.00069 0.00000 -0.01694 -0.01688 2.08454 A7 1.67286 -0.00105 0.00000 -0.05474 -0.05723 1.61563 A8 1.71758 -0.00106 0.00000 0.00537 0.00715 1.72473 A9 2.01843 0.00046 0.00000 0.01463 0.01340 2.03183 A10 2.06287 -0.00091 0.00000 -0.00334 -0.00383 2.05904 A11 2.09978 0.00052 0.00000 0.00052 0.00074 2.10052 A12 2.10746 0.00038 0.00000 0.00248 0.00262 2.11008 A13 2.08922 -0.00035 0.00000 -0.00489 -0.00459 2.08463 A14 2.09396 0.00045 0.00000 0.00337 0.00345 2.09741 A15 2.03966 -0.00033 0.00000 -0.00478 -0.00511 2.03455 A16 1.87677 -0.00130 0.00000 -0.00891 -0.01023 1.86654 A17 2.16480 0.00113 0.00000 0.03763 0.04084 2.20564 A18 2.14482 -0.00001 0.00000 -0.03764 -0.03921 2.10561 A19 1.97300 0.00012 0.00000 0.00987 0.00985 1.98285 A20 1.88615 -0.00072 0.00000 -0.01748 -0.01743 1.86873 A21 1.89429 0.00163 0.00000 0.03675 0.03785 1.93214 A22 1.90833 -0.00015 0.00000 -0.00187 -0.00149 1.90684 A23 1.94023 -0.00103 0.00000 -0.03108 -0.03369 1.90654 A24 1.85752 0.00016 0.00000 0.00380 0.00495 1.86248 A25 1.84702 0.00144 0.00000 0.03542 0.03424 1.88126 A26 1.79613 0.00044 0.00000 -0.05991 -0.05734 1.73879 A27 1.54206 -0.00090 0.00000 0.01023 0.00966 1.55172 A28 1.86116 -0.00017 0.00000 0.00729 0.00701 1.86817 A29 2.21098 -0.00050 0.00000 -0.01683 -0.01583 2.19515 A30 2.09481 0.00023 0.00000 0.01392 0.01322 2.10803 A31 1.98643 0.00037 0.00000 -0.00648 -0.00646 1.97997 A32 1.92101 -0.00040 0.00000 -0.00205 -0.00247 1.91855 A33 1.86924 0.00025 0.00000 0.01139 0.01173 1.88097 A34 1.92107 0.00022 0.00000 -0.00565 -0.00627 1.91479 A35 1.90104 -0.00057 0.00000 0.00562 0.00621 1.90725 A36 1.85998 0.00011 0.00000 -0.00195 -0.00194 1.85804 A37 1.90261 0.00054 0.00000 -0.00104 -0.00065 1.90196 A38 2.35214 -0.00011 0.00000 0.00126 0.00106 2.35320 A39 2.02839 -0.00043 0.00000 -0.00024 -0.00044 2.02795 A40 1.88589 0.00036 0.00000 -0.00099 -0.00118 1.88471 A41 1.89807 0.00058 0.00000 0.00446 0.00521 1.90328 A42 2.35499 0.00007 0.00000 -0.00463 -0.00514 2.34985 A43 2.03000 -0.00064 0.00000 0.00053 0.00002 2.03002 A44 1.91220 -0.00187 0.00000 -0.09740 -0.10081 1.81138 A45 1.74280 0.00175 0.00000 0.00581 0.00085 1.74365 D1 1.15852 0.00051 0.00000 -0.02602 -0.02782 1.13070 D2 -0.58951 0.00013 0.00000 0.01640 0.01685 -0.57267 D3 2.96094 0.00077 0.00000 -0.00286 -0.00262 2.95832 D4 -1.80728 -0.00015 0.00000 -0.02906 -0.03082 -1.83811 D5 2.72787 -0.00053 0.00000 0.01336 0.01384 2.74171 D6 -0.00486 0.00011 0.00000 -0.00590 -0.00563 -0.01049 D7 0.02275 -0.00080 0.00000 -0.01791 -0.01882 0.00393 D8 -2.94712 -0.00076 0.00000 -0.01588 -0.01604 -2.96316 D9 2.98909 -0.00014 0.00000 -0.01452 -0.01545 2.97365 D10 0.01922 -0.00010 0.00000 -0.01249 -0.01267 0.00655 D11 -1.11849 -0.00043 0.00000 0.08374 0.08627 -1.03222 D12 0.83162 0.00008 0.00000 0.08074 0.08224 0.91386 D13 2.93406 0.00014 0.00000 0.09156 0.09268 3.02675 D14 0.99327 -0.00017 0.00000 0.08808 0.09061 1.08389 D15 2.94338 0.00033 0.00000 0.08508 0.08658 3.02996 D16 -1.23736 0.00040 0.00000 0.09590 0.09702 -1.14034 D17 3.03640 -0.00013 0.00000 0.09219 0.09358 3.12999 D18 -1.29667 0.00038 0.00000 0.08920 0.08955 -1.20712 D19 0.80577 0.00044 0.00000 0.10002 0.09999 0.90576 D20 0.51363 0.00060 0.00000 -0.00676 -0.00614 0.50749 D21 2.67947 0.00085 0.00000 -0.02061 -0.02098 2.65849 D22 -1.58842 0.00091 0.00000 -0.01770 -0.01807 -1.60649 D23 -1.23347 -0.00190 0.00000 -0.01445 -0.01305 -1.24652 D24 0.93237 -0.00165 0.00000 -0.02830 -0.02789 0.90447 D25 2.94767 -0.00159 0.00000 -0.02539 -0.02499 2.92268 D26 -3.01816 -0.00026 0.00000 0.00455 0.00595 -3.01221 D27 -0.85233 -0.00001 0.00000 -0.00931 -0.00889 -0.86121 D28 1.16297 0.00005 0.00000 -0.00640 -0.00598 1.15699 D29 0.59998 0.00021 0.00000 0.00038 0.00068 0.60065 D30 -2.91912 -0.00058 0.00000 -0.01956 -0.01872 -2.93784 D31 -2.71412 0.00018 0.00000 -0.00186 -0.00232 -2.71644 D32 0.04996 -0.00061 0.00000 -0.02180 -0.02171 0.02825 D33 -0.62362 0.00039 0.00000 0.00785 0.00800 -0.61562 D34 1.49091 -0.00023 0.00000 -0.00034 0.00024 1.49114 D35 -2.78457 0.00043 0.00000 0.01398 0.01630 -2.76828 D36 2.88402 0.00100 0.00000 0.02545 0.02489 2.90891 D37 -1.28464 0.00037 0.00000 0.01726 0.01713 -1.26751 D38 0.72307 0.00103 0.00000 0.03158 0.03319 0.75626 D39 1.92292 0.00074 0.00000 -0.08256 -0.08008 1.84285 D40 0.01891 -0.00028 0.00000 -0.03314 -0.03272 -0.01381 D41 -2.61468 0.00050 0.00000 -0.04760 -0.04689 -2.66157 D42 -1.66852 0.00025 0.00000 -0.11423 -0.11205 -1.78057 D43 2.71065 -0.00077 0.00000 -0.06481 -0.06470 2.64596 D44 0.07706 0.00002 0.00000 -0.07927 -0.07886 -0.00180 D45 -0.02307 0.00018 0.00000 0.03314 0.03301 0.00993 D46 3.13636 -0.00045 0.00000 0.00572 0.00656 -3.14026 D47 -2.72114 0.00029 0.00000 0.04066 0.03804 -2.68311 D48 0.43829 -0.00034 0.00000 0.01324 0.01160 0.44989 D49 1.41874 -0.00219 0.00000 -0.10841 -0.10496 1.31377 D50 -2.23928 -0.00299 0.00000 -0.13343 -0.12980 -2.36908 D51 0.07376 -0.00086 0.00000 -0.00393 -0.00441 0.06935 D52 -2.09205 -0.00077 0.00000 0.00798 0.00834 -2.08371 D53 2.15785 -0.00070 0.00000 0.01027 0.01065 2.16850 D54 -2.02816 0.00009 0.00000 0.01308 0.01233 -2.01583 D55 2.08922 0.00018 0.00000 0.02500 0.02508 2.11430 D56 0.05592 0.00025 0.00000 0.02729 0.02739 0.08332 D57 2.20925 0.00060 0.00000 0.02803 0.02668 2.23594 D58 0.04345 0.00068 0.00000 0.03994 0.03944 0.08288 D59 -1.98984 0.00075 0.00000 0.04224 0.04175 -1.94810 D60 0.70998 0.00102 0.00000 -0.07941 -0.08083 0.62914 D61 -1.47044 0.00041 0.00000 -0.09678 -0.09652 -1.56695 D62 2.73626 0.00106 0.00000 -0.07969 -0.07947 2.65679 D63 -1.94842 -0.00143 0.00000 0.00540 0.00551 -1.94291 D64 1.20458 -0.00095 0.00000 0.00765 0.00792 1.21250 D65 -0.00880 0.00028 0.00000 0.02265 0.02223 0.01343 D66 -3.13899 0.00076 0.00000 0.02490 0.02464 -3.11434 D67 2.66539 -0.00069 0.00000 0.02538 0.02551 2.69090 D68 -0.46480 -0.00021 0.00000 0.02762 0.02792 -0.43688 D69 -0.00563 -0.00018 0.00000 -0.00205 -0.00153 -0.00716 D70 3.12694 -0.00055 0.00000 -0.00382 -0.00343 3.12351 D71 0.01738 0.00002 0.00000 -0.01852 -0.01886 -0.00148 D72 -3.13830 0.00053 0.00000 0.00306 0.00206 -3.13624 D73 0.12360 0.00101 0.00000 0.17053 0.16621 0.28980 Item Value Threshold Converged? Maximum Force 0.003075 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.223608 0.001800 NO RMS Displacement 0.062409 0.001200 NO Predicted change in Energy=-1.159724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773009 0.985815 1.411389 2 6 0 1.344124 1.326736 0.188778 3 6 0 0.576134 -0.369376 1.698255 4 6 0 0.968931 -1.303697 0.741985 5 6 0 -0.406714 -0.777728 -0.836217 6 6 0 2.174145 -1.033752 -0.095492 7 6 0 -0.247802 0.599059 -1.088534 8 6 0 2.354103 0.435486 -0.448917 9 6 0 -1.406712 1.294045 -0.462531 10 8 0 -2.228910 0.338164 0.166494 11 6 0 -1.654115 -0.931444 -0.037293 12 8 0 -2.252534 -1.879828 0.444362 13 8 0 -1.779984 2.453914 -0.394483 14 1 0 0.336834 1.758594 2.062938 15 1 0 1.349039 2.381497 -0.131513 16 1 0 -0.020303 -0.671836 2.572289 17 1 0 0.661493 -2.358023 0.838404 18 1 0 -0.040022 -1.596143 -1.457915 19 1 0 3.069164 -1.387312 0.489523 20 1 0 2.145360 -1.641033 -1.040526 21 1 0 0.269544 1.035944 -1.946820 22 1 0 2.326885 0.562761 -1.564040 23 1 0 3.373279 0.776178 -0.113835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391825 0.000000 3 C 1.399141 2.396899 0.000000 4 C 2.393397 2.714034 1.393448 0.000000 5 C 3.090883 2.923151 2.748870 2.158649 0.000000 6 C 2.883145 2.518263 2.492502 1.492240 2.697231 7 C 2.727865 2.166857 3.063157 2.907185 1.408708 8 C 2.502689 1.490315 2.901607 2.522242 3.040394 9 C 2.890980 2.827078 3.371593 3.720591 2.330639 10 O 3.313719 3.707336 3.273404 3.640479 2.360305 11 C 3.415478 3.760308 2.881329 2.761561 1.489267 12 O 4.277962 4.825279 3.443119 3.286083 2.502311 13 O 3.454600 3.372058 4.231053 4.792467 3.538998 14 H 1.100888 2.171085 2.172215 3.394421 3.923123 15 H 2.158769 1.102330 3.393042 3.806328 3.682387 16 H 2.173670 3.396627 1.100524 2.174361 3.431973 17 H 3.394408 3.803347 2.168260 1.102461 2.538258 18 H 3.944670 3.629142 3.441804 2.437841 1.091226 19 H 3.428395 3.229902 2.951682 2.117004 3.769736 20 H 3.846500 3.310712 3.403014 2.162204 2.701873 21 H 3.396109 2.408332 3.918609 3.632181 2.231629 22 H 3.383294 2.149849 3.817929 3.262737 3.130367 23 H 3.021863 2.124184 3.524200 3.292293 4.150277 6 7 8 9 10 6 C 0.000000 7 C 3.085131 0.000000 8 C 1.521826 2.684358 0.000000 9 C 4.286711 1.489280 3.857594 0.000000 10 O 4.619273 2.359650 4.625171 1.409038 0.000000 11 C 3.830069 2.329219 4.254849 2.279218 1.408482 12 O 4.539027 3.537457 5.232564 3.407541 2.235454 13 O 5.280942 2.503952 4.600836 1.220352 2.234419 14 H 3.978911 3.408533 3.482729 3.103829 3.492444 15 H 3.513691 2.577378 2.213110 2.980988 4.131069 16 H 3.473275 3.881824 3.998956 3.872589 3.418464 17 H 2.216748 3.644756 3.510814 4.394030 4.009403 18 H 2.659890 2.235738 3.298094 3.348405 3.342376 19 H 1.126191 4.175907 2.171307 5.303729 5.581326 20 H 1.123703 3.278344 2.169218 4.643918 4.950591 21 H 3.367278 1.093238 2.636219 2.253789 3.345932 22 H 2.174584 2.618480 1.122693 3.960788 4.878571 23 H 2.171199 3.754149 1.125642 4.820590 5.626274 11 12 13 14 15 11 C 0.000000 12 O 1.220463 0.000000 13 O 3.406476 4.439401 0.000000 14 H 3.951096 4.750024 3.317123 0.000000 15 H 4.472515 5.609086 3.140889 2.495633 0.000000 16 H 3.089767 3.312125 4.654947 2.508780 4.302149 17 H 2.857274 2.979176 5.534940 4.307137 4.886360 18 H 2.250619 2.931611 4.534459 4.877775 4.417063 19 H 4.774382 5.344631 6.249058 4.453986 4.189085 20 H 3.993245 4.647944 5.709141 4.945677 4.200140 21 H 3.349234 4.536557 2.936146 4.074913 2.504229 22 H 4.517960 5.565159 4.670193 4.306425 2.513189 23 H 5.310039 6.246256 5.426756 3.863093 2.583584 16 17 18 19 20 16 H 0.000000 17 H 2.512853 0.000000 18 H 4.134885 2.519060 0.000000 19 H 3.794025 2.619328 3.674665 0.000000 20 H 4.322253 2.499263 2.225336 1.805226 0.000000 21 H 4.839718 4.407960 2.694947 4.432360 3.392087 22 H 4.913526 4.132341 3.205366 2.927607 2.272382 23 H 4.563815 4.252501 4.368647 2.266542 2.865213 21 22 23 21 H 0.000000 22 H 2.145478 0.000000 23 H 3.613929 1.800994 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858808 0.736284 1.439727 2 6 0 1.310504 1.365579 0.283382 3 6 0 0.826495 -0.662235 1.466103 4 6 0 1.254442 -1.347463 0.330752 5 6 0 -0.268063 -0.698682 -1.055187 6 6 0 2.367630 -0.785614 -0.488954 7 6 0 -0.273501 0.709953 -1.041892 8 6 0 2.366710 0.734659 -0.557692 9 6 0 -1.457290 1.134255 -0.244040 10 8 0 -2.130662 -0.012437 0.221853 11 6 0 -1.437988 -1.144876 -0.248899 12 8 0 -1.899598 -2.230342 0.064486 13 8 0 -1.947029 2.208806 0.063784 14 1 0 0.385467 1.316233 2.246920 15 1 0 1.182256 2.454955 0.174091 16 1 0 0.323163 -1.191414 2.289376 17 1 0 1.068084 -2.429708 0.233616 18 1 0 0.143125 -1.336880 -1.839025 19 1 0 3.331009 -1.135683 -0.022415 20 1 0 2.343108 -1.203387 -1.531821 21 1 0 0.138028 1.357996 -1.820259 22 1 0 2.254438 1.065366 -1.624682 23 1 0 3.363141 1.123137 -0.206578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2479575 0.8720464 0.6618153 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 469.4911135049 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.012018 -0.004125 0.006702 Ang= -1.65 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) = -0.509239075882E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 -0.000816463 -0.002241351 0.000404357 2 6 0.000342514 0.000228760 -0.000534573 3 6 -0.000648593 0.001221123 -0.002148601 4 6 0.001810256 -0.000646698 -0.002291910 5 6 -0.002075675 0.003242915 0.003593221 6 6 0.000693103 -0.001313542 0.000346804 7 6 -0.001723577 -0.000406133 -0.000872436 8 6 0.001105536 0.000878317 0.001252288 9 6 -0.000007412 -0.000465305 -0.000612328 10 8 -0.000064344 0.000202806 0.000597008 11 6 -0.000873515 -0.000209292 -0.001672316 12 8 -0.000537157 -0.000377343 0.000293604 13 8 0.000018988 0.000384922 0.000083747 14 1 0.000252112 -0.000032990 0.000033394 15 1 -0.000009801 -0.000132115 -0.000908434 16 1 0.000163727 -0.000044032 -0.000040667 17 1 0.000734957 0.000011075 0.000593473 18 1 0.001241662 -0.000598549 0.000355730 19 1 0.000281501 0.000008255 -0.000459603 20 1 -0.000338724 -0.000613237 0.001599796 21 1 -0.000577526 0.000668544 0.000286310 22 1 0.000974071 0.000395232 -0.000126555 23 1 0.000054360 -0.000161358 0.000227693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003593221 RMS 0.001034470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002990653 RMS 0.000911523 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 --- -0.06008 0.00037 0.00343 0.00932 0.01163 Eigenvalues --- 0.01187 0.01316 0.01598 0.01780 0.02034 Eigenvalues --- 0.02170 0.02383 0.02722 0.02838 0.03403 Eigenvalues --- 0.03559 0.03787 0.03885 0.04105 0.04315 Eigenvalues --- 0.04754 0.04956 0.05511 0.06042 0.06552 Eigenvalues --- 0.07429 0.07665 0.08192 0.10013 0.10344 Eigenvalues --- 0.10958 0.11240 0.11732 0.12766 0.16206 Eigenvalues --- 0.16482 0.17763 0.18204 0.22165 0.27657 Eigenvalues --- 0.30167 0.31234 0.31595 0.32469 0.33576 Eigenvalues --- 0.34496 0.35198 0.35388 0.35880 0.36521 Eigenvalues --- 0.37213 0.37514 0.39188 0.41279 0.42419 Eigenvalues --- 0.43535 0.46328 0.52107 0.56186 0.64185 Eigenvalues --- 0.71302 1.17526 1.18544 Eigenvectors required to have negative eigenvalues: R4 D50 D41 A45 D67 1 -0.63477 -0.22381 0.19991 -0.16642 -0.14612 D48 R11 D33 D31 D43 1 0.14350 0.14295 -0.14216 0.14162 -0.14066 RFO step: Lambda0=9.155681001D-05 Lambda=-1.57744937D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07152063 RMS(Int)= 0.00270823 Iteration 2 RMS(Cart)= 0.00351919 RMS(Int)= 0.00085065 Iteration 3 RMS(Cart)= 0.00001515 RMS(Int)= 0.00085061 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00085061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63017 -0.00007 0.00000 -0.00876 -0.00870 2.62146 R2 2.64399 -0.00086 0.00000 0.00213 0.00195 2.64594 R3 2.08038 -0.00010 0.00000 0.00005 0.00005 2.08043 R4 4.09477 0.00023 0.00000 0.12113 0.12091 4.21568 R5 2.81629 0.00132 0.00000 -0.00190 -0.00182 2.81446 R6 2.08310 0.00014 0.00000 -0.00142 -0.00142 2.08169 R7 2.63323 -0.00014 0.00000 -0.00385 -0.00408 2.62916 R8 2.07969 -0.00011 0.00000 0.00039 0.00039 2.08008 R9 2.81992 -0.00291 0.00000 -0.00484 -0.00516 2.81476 R10 2.08335 -0.00016 0.00000 -0.00018 -0.00018 2.08316 R11 2.66207 -0.00091 0.00000 -0.00858 -0.00756 2.65451 R12 2.81431 0.00059 0.00000 0.01046 0.01044 2.82474 R13 2.06212 0.00227 0.00000 0.00311 0.00352 2.06564 R14 2.87584 0.00098 0.00000 -0.00090 -0.00157 2.87426 R15 2.12819 -0.00002 0.00000 0.00075 0.00075 2.12895 R16 2.12349 -0.00177 0.00000 -0.00527 -0.00518 2.11831 R17 2.81433 0.00004 0.00000 -0.00547 -0.00537 2.80897 R18 2.06592 -0.00023 0.00000 -0.00380 -0.00380 2.06212 R19 2.12158 0.00015 0.00000 -0.00004 -0.00004 2.12154 R20 2.12716 0.00007 0.00000 0.00110 0.00110 2.12825 R21 2.66270 0.00011 0.00000 0.00256 0.00249 2.66519 R22 2.30613 0.00036 0.00000 0.00038 0.00038 2.30652 R23 2.66165 0.00006 0.00000 -0.00222 -0.00237 2.65927 R24 2.30634 0.00067 0.00000 -0.00062 -0.00062 2.30572 R25 4.20528 0.00214 0.00000 0.15343 0.15369 4.35896 A1 2.06587 -0.00052 0.00000 0.00082 0.00036 2.06623 A2 2.10659 0.00012 0.00000 0.00285 0.00321 2.10979 A3 2.09765 0.00042 0.00000 -0.00275 -0.00273 2.09492 A4 1.70529 -0.00247 0.00000 -0.05527 -0.05500 1.65029 A5 2.10304 -0.00065 0.00000 0.00017 0.00092 2.10396 A6 2.08454 0.00136 0.00000 0.01632 0.01476 2.09930 A7 1.61563 0.00283 0.00000 0.02860 0.02631 1.64194 A8 1.72473 -0.00044 0.00000 -0.01990 -0.01822 1.70651 A9 2.03183 -0.00067 0.00000 0.00154 0.00126 2.03308 A10 2.05904 0.00122 0.00000 0.00551 0.00472 2.06376 A11 2.10052 -0.00051 0.00000 -0.00415 -0.00377 2.09675 A12 2.11008 -0.00057 0.00000 -0.00144 -0.00116 2.10892 A13 2.08463 0.00004 0.00000 0.00720 0.00736 2.09199 A14 2.09741 0.00004 0.00000 -0.00453 -0.00446 2.09295 A15 2.03455 -0.00015 0.00000 -0.00686 -0.00704 2.02751 A16 1.86654 0.00040 0.00000 -0.00428 -0.00428 1.86225 A17 2.20564 -0.00057 0.00000 0.01241 0.01199 2.21762 A18 2.10561 -0.00002 0.00000 -0.02330 -0.02309 2.08252 A19 1.98285 0.00009 0.00000 0.00399 0.00376 1.98660 A20 1.86873 0.00075 0.00000 -0.00115 -0.00159 1.86714 A21 1.93214 -0.00249 0.00000 -0.00601 -0.00596 1.92618 A22 1.90684 -0.00053 0.00000 -0.00236 -0.00150 1.90534 A23 1.90654 0.00172 0.00000 0.00752 0.00671 1.91325 A24 1.86248 0.00047 0.00000 -0.00264 -0.00198 1.86050 A25 1.88126 -0.00241 0.00000 -0.02646 -0.02818 1.85308 A26 1.73879 0.00212 0.00000 -0.01175 -0.01009 1.72869 A27 1.55172 -0.00020 0.00000 -0.03071 -0.03037 1.52135 A28 1.86817 -0.00024 0.00000 0.00630 0.00587 1.87404 A29 2.19515 0.00117 0.00000 0.02483 0.02388 2.21902 A30 2.10803 -0.00063 0.00000 0.00388 0.00261 2.11064 A31 1.97997 0.00003 0.00000 0.00352 0.00216 1.98213 A32 1.91855 -0.00018 0.00000 0.00519 0.00531 1.92386 A33 1.88097 0.00033 0.00000 -0.00306 -0.00236 1.87860 A34 1.91479 0.00008 0.00000 -0.00058 -0.00056 1.91423 A35 1.90725 -0.00007 0.00000 0.00051 0.00129 1.90854 A36 1.85804 -0.00022 0.00000 -0.00629 -0.00649 1.85155 A37 1.90196 0.00038 0.00000 -0.00067 -0.00039 1.90157 A38 2.35320 -0.00029 0.00000 0.00103 0.00089 2.35410 A39 2.02795 -0.00009 0.00000 -0.00037 -0.00050 2.02745 A40 1.88471 -0.00028 0.00000 -0.00137 -0.00132 1.88339 A41 1.90328 -0.00025 0.00000 0.00011 0.00018 1.90347 A42 2.34985 0.00041 0.00000 -0.00115 -0.00119 2.34866 A43 2.03002 -0.00016 0.00000 0.00108 0.00104 2.03106 A44 1.81138 0.00299 0.00000 -0.02276 -0.02682 1.78457 A45 1.74365 -0.00182 0.00000 -0.03178 -0.03540 1.70825 D1 1.13070 0.00162 0.00000 0.02045 0.01826 1.14895 D2 -0.57267 -0.00007 0.00000 0.02048 0.02064 -0.55203 D3 2.95832 -0.00003 0.00000 -0.03262 -0.03345 2.92487 D4 -1.83811 0.00142 0.00000 0.01469 0.01291 -1.82520 D5 2.74171 -0.00027 0.00000 0.01472 0.01529 2.75700 D6 -0.01049 -0.00024 0.00000 -0.03838 -0.03880 -0.04929 D7 0.00393 0.00092 0.00000 -0.02363 -0.02449 -0.02057 D8 -2.96316 0.00003 0.00000 -0.02301 -0.02304 -2.98620 D9 2.97365 0.00109 0.00000 -0.01733 -0.01859 2.95506 D10 0.00655 0.00020 0.00000 -0.01671 -0.01713 -0.01058 D11 -1.03222 0.00110 0.00000 0.06295 0.06348 -0.96873 D12 0.91386 0.00096 0.00000 0.05684 0.05757 0.97143 D13 3.02675 0.00045 0.00000 0.05412 0.05443 3.08118 D14 1.08389 0.00063 0.00000 0.06100 0.06134 1.14522 D15 3.02996 0.00049 0.00000 0.05489 0.05542 3.08538 D16 -1.14034 -0.00002 0.00000 0.05217 0.05228 -1.08805 D17 3.12999 0.00045 0.00000 0.06562 0.06516 -3.08803 D18 -1.20712 0.00031 0.00000 0.05951 0.05925 -1.14787 D19 0.90576 -0.00020 0.00000 0.05679 0.05611 0.96187 D20 0.50749 -0.00026 0.00000 0.02307 0.02345 0.53094 D21 2.65849 -0.00026 0.00000 0.02876 0.02833 2.68682 D22 -1.60649 -0.00042 0.00000 0.02234 0.02210 -1.58439 D23 -1.24652 0.00102 0.00000 0.07038 0.07175 -1.17477 D24 0.90447 0.00102 0.00000 0.07608 0.07663 0.98111 D25 2.92268 0.00085 0.00000 0.06965 0.07041 2.99309 D26 -3.01221 0.00015 0.00000 0.07783 0.07848 -2.93373 D27 -0.86121 0.00015 0.00000 0.08352 0.08336 -0.77786 D28 1.15699 -0.00002 0.00000 0.07710 0.07713 1.23413 D29 0.60065 -0.00052 0.00000 -0.01366 -0.01320 0.58745 D30 -2.93784 -0.00075 0.00000 -0.02710 -0.02641 -2.96424 D31 -2.71644 0.00038 0.00000 -0.01457 -0.01493 -2.73138 D32 0.02825 0.00015 0.00000 -0.02801 -0.02814 0.00011 D33 -0.61562 0.00036 0.00000 0.05626 0.05611 -0.55951 D34 1.49114 0.00027 0.00000 0.05497 0.05545 1.54659 D35 -2.76828 -0.00006 0.00000 0.04802 0.04910 -2.71918 D36 2.90891 0.00054 0.00000 0.06885 0.06842 2.97734 D37 -1.26751 0.00045 0.00000 0.06756 0.06776 -1.19975 D38 0.75626 0.00013 0.00000 0.06061 0.06141 0.81767 D39 1.84285 0.00217 0.00000 -0.01474 -0.01333 1.82951 D40 -0.01381 0.00088 0.00000 0.00680 0.00713 -0.00669 D41 -2.66157 0.00053 0.00000 -0.06471 -0.06556 -2.72713 D42 -1.78057 0.00183 0.00000 -0.05456 -0.05273 -1.83330 D43 2.64596 0.00054 0.00000 -0.03302 -0.03227 2.61369 D44 -0.00180 0.00019 0.00000 -0.10453 -0.10496 -0.10676 D45 0.00993 -0.00075 0.00000 -0.00895 -0.00909 0.00084 D46 -3.14026 -0.00033 0.00000 -0.00199 -0.00170 3.14123 D47 -2.68311 -0.00024 0.00000 0.01665 0.01555 -2.66756 D48 0.44989 0.00018 0.00000 0.02361 0.02294 0.47283 D49 1.31377 -0.00006 0.00000 -0.07661 -0.07683 1.23694 D50 -2.36908 -0.00037 0.00000 -0.11487 -0.11435 -2.48344 D51 0.06935 0.00027 0.00000 -0.05545 -0.05595 0.01340 D52 -2.08371 0.00042 0.00000 -0.06429 -0.06402 -2.14772 D53 2.16850 0.00067 0.00000 -0.05668 -0.05662 2.11188 D54 -2.01583 -0.00036 0.00000 -0.05493 -0.05532 -2.07115 D55 2.11430 -0.00022 0.00000 -0.06377 -0.06338 2.05091 D56 0.08332 0.00003 0.00000 -0.05616 -0.05599 0.02733 D57 2.23594 -0.00160 0.00000 -0.05468 -0.05588 2.18006 D58 0.08288 -0.00146 0.00000 -0.06352 -0.06394 0.01894 D59 -1.94810 -0.00120 0.00000 -0.05591 -0.05655 -2.00465 D60 0.62914 -0.00008 0.00000 -0.10524 -0.10366 0.52548 D61 -1.56695 0.00032 0.00000 -0.11153 -0.10908 -1.67603 D62 2.65679 -0.00022 0.00000 -0.11123 -0.10973 2.54706 D63 -1.94291 0.00112 0.00000 0.02907 0.02995 -1.91296 D64 1.21250 0.00096 0.00000 0.02903 0.02994 1.24244 D65 0.01343 -0.00074 0.00000 -0.00253 -0.00297 0.01046 D66 -3.11434 -0.00090 0.00000 -0.00257 -0.00298 -3.11732 D67 2.69090 0.00020 0.00000 0.07177 0.07146 2.76235 D68 -0.43688 0.00004 0.00000 0.07173 0.07145 -0.36543 D69 -0.00716 0.00027 0.00000 -0.00302 -0.00271 -0.00987 D70 3.12351 0.00039 0.00000 -0.00298 -0.00269 3.12082 D71 -0.00148 0.00029 0.00000 0.00730 0.00718 0.00570 D72 -3.13624 -0.00005 0.00000 0.00179 0.00131 -3.13493 D73 0.28980 0.00016 0.00000 0.14847 0.14816 0.43796 Item Value Threshold Converged? Maximum Force 0.002991 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.283544 0.001800 NO RMS Displacement 0.071892 0.001200 NO Predicted change in Energy=-9.695151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742143 0.953869 1.388438 2 6 0 1.358817 1.331059 0.204455 3 6 0 0.569066 -0.412032 1.643069 4 6 0 1.002564 -1.320874 0.682977 5 6 0 -0.443694 -0.792934 -0.762618 6 6 0 2.208124 -1.015292 -0.136703 7 6 0 -0.277695 0.560254 -1.101045 8 6 0 2.403004 0.467513 -0.413708 9 6 0 -1.418894 1.308437 -0.511644 10 8 0 -2.248773 0.404737 0.183865 11 6 0 -1.694079 -0.881779 0.051654 12 8 0 -2.299600 -1.791444 0.594407 13 8 0 -1.776419 2.475454 -0.513255 14 1 0 0.257874 1.700777 2.036225 15 1 0 1.331008 2.381475 -0.126202 16 1 0 -0.042799 -0.741862 2.496556 17 1 0 0.732942 -2.385979 0.772757 18 1 0 -0.119193 -1.661402 -1.341677 19 1 0 3.099496 -1.405843 0.430861 20 1 0 2.173842 -1.577906 -1.105640 21 1 0 0.280625 0.964084 -1.947200 22 1 0 2.445551 0.642682 -1.521813 23 1 0 3.401037 0.795028 -0.007457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387218 0.000000 3 C 1.400170 2.394093 0.000000 4 C 2.395820 2.718207 1.391291 0.000000 5 C 3.014062 2.948835 2.637821 2.111902 0.000000 6 C 2.890112 2.518546 2.493596 1.489507 2.733742 7 C 2.718920 2.230839 3.031914 2.891443 1.404709 8 C 2.498546 1.489350 2.892622 2.522356 3.132755 9 C 2.899329 2.868622 3.399233 3.768800 2.330185 10 O 3.270798 3.724675 3.276676 3.714571 2.364013 11 C 3.330431 3.773616 2.806259 2.804150 1.494790 12 O 4.173659 4.825568 3.351375 3.336700 2.506577 13 O 3.503543 3.413862 4.299838 4.854465 3.538460 14 H 1.100916 2.168905 2.171491 3.393556 3.813701 15 H 2.163089 1.101581 3.393310 3.803950 3.692081 16 H 2.172456 3.393414 1.100730 2.171890 3.284134 17 H 3.396135 3.811963 2.163508 1.102363 2.505921 18 H 3.877508 3.678296 3.308071 2.339556 1.093090 19 H 3.470203 3.251439 2.976606 2.113742 3.788699 20 H 3.831459 3.292825 3.389686 2.153395 2.754149 21 H 3.367430 2.434500 3.855765 3.558099 2.239417 22 H 3.386443 2.152872 3.827544 3.286162 3.314378 23 H 3.007237 2.122004 3.493034 3.272066 4.227748 6 7 8 9 10 6 C 0.000000 7 C 3.097030 0.000000 8 C 1.520994 2.768967 0.000000 9 C 4.323836 1.486441 3.914544 0.000000 10 O 4.688622 2.358035 4.690423 1.410356 0.000000 11 C 3.909027 2.326869 4.338576 2.278173 1.407227 12 O 4.632117 3.534564 5.313537 3.407088 2.234802 13 O 5.310714 2.501932 4.637814 1.220556 2.235388 14 H 3.987746 3.380842 3.482053 3.075243 3.375535 15 H 3.508200 2.618223 2.212484 2.976901 4.101032 16 H 3.474978 3.833199 3.989258 3.891867 3.395519 17 H 2.209539 3.634942 3.512723 4.464167 4.126198 18 H 2.699226 2.240263 3.428540 3.346359 3.336363 19 H 1.126590 4.197343 2.169761 5.354575 5.651830 20 H 1.120959 3.252965 2.171411 4.646672 5.015299 21 H 3.303193 1.091228 2.665085 2.251170 3.354424 22 H 2.173426 2.756793 1.122671 4.049396 5.000263 23 H 2.171867 3.845013 1.126222 4.873349 5.666506 11 12 13 14 15 11 C 0.000000 12 O 1.220134 0.000000 13 O 3.405424 4.439262 0.000000 14 H 3.797135 4.562359 3.352361 0.000000 15 H 4.453270 5.577978 3.132849 2.508198 0.000000 16 H 2.953615 3.132561 4.734503 2.503756 4.303654 17 H 2.945002 3.095414 5.619986 4.303907 4.888193 18 H 2.242644 2.918820 4.532798 4.780863 4.463778 19 H 4.837024 5.415318 6.303203 4.505895 4.216829 20 H 4.096918 4.790349 5.690801 4.928693 4.164897 21 H 3.361858 4.550853 2.927775 4.051038 2.535416 22 H 4.683622 5.737579 4.711823 4.308727 2.492657 23 H 5.364270 6.288827 5.466783 3.857006 2.610735 16 17 18 19 20 16 H 0.000000 17 H 2.505270 0.000000 18 H 3.947584 2.392065 0.000000 19 H 3.818636 2.584209 3.683363 0.000000 20 H 4.311413 2.501510 2.306663 1.802021 0.000000 21 H 4.770935 4.338857 2.723911 4.383807 3.279361 22 H 4.925052 4.167837 3.452414 2.904658 2.275530 23 H 4.526822 4.224485 4.495132 2.264262 2.888396 21 22 23 21 H 0.000000 22 H 2.229609 0.000000 23 H 3.678065 1.797064 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807109 0.627473 1.456404 2 6 0 1.311791 1.355008 0.388526 3 6 0 0.814306 -0.770153 1.372336 4 6 0 1.304905 -1.357345 0.210351 5 6 0 -0.267100 -0.690466 -1.032307 6 6 0 2.420753 -0.709559 -0.533884 7 6 0 -0.284079 0.714140 -1.032436 8 6 0 2.419841 0.808736 -0.443326 9 6 0 -1.475781 1.143721 -0.254738 10 8 0 -2.153059 -0.000694 0.215063 11 6 0 -1.453951 -1.134296 -0.239340 12 8 0 -1.915956 -2.218550 0.076368 13 8 0 -1.971825 2.220183 0.036682 14 1 0 0.269768 1.127308 2.277041 15 1 0 1.139817 2.441269 0.325739 16 1 0 0.291656 -1.372109 2.131345 17 1 0 1.171438 -2.438585 0.042088 18 1 0 0.130143 -1.344542 -1.812838 19 1 0 3.380906 -1.105573 -0.097439 20 1 0 2.405200 -1.022460 -1.610174 21 1 0 0.176893 1.378550 -1.765132 22 1 0 2.383803 1.248978 -1.475449 23 1 0 3.390335 1.156100 0.010386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2645450 0.8603287 0.6505498 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 468.9963534093 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.017278 0.004415 -0.002633 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508566749572E-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 0.001491717 0.001477204 0.000059839 2 6 -0.000165406 0.000007246 0.000284371 3 6 0.000392418 -0.000129799 0.002159783 4 6 0.002300757 -0.000991305 0.004705940 5 6 -0.005882109 0.001025500 -0.004784546 6 6 0.001205113 -0.000730873 0.000293299 7 6 0.000253024 -0.000846985 -0.000096341 8 6 -0.001043284 0.001333806 -0.000586758 9 6 0.001136813 -0.000276239 -0.000189051 10 8 -0.000227870 -0.000358644 -0.000146013 11 6 0.000316731 0.001019496 0.000117611 12 8 -0.000602710 -0.000691076 -0.000105267 13 8 -0.000039941 0.000098716 0.000151654 14 1 0.000036347 0.000011489 -0.000114886 15 1 0.000329578 0.000133588 0.000007012 16 1 -0.000104183 -0.000127065 -0.000025199 17 1 0.000514416 -0.000751018 0.000745677 18 1 0.000969956 0.000413671 -0.001977004 19 1 0.000283063 0.000108239 -0.000435420 20 1 -0.000526201 -0.000925610 -0.000542347 21 1 -0.000015466 -0.000285610 0.000068492 22 1 -0.000360322 0.000543618 -0.000162097 23 1 -0.000262442 -0.000058346 0.000571251 ------------------------------------------------------------------- Cartesian Forces: Max 0.005882109 RMS 0.001292455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005896186 RMS 0.001540943 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 --- -0.06392 -0.00137 0.00523 0.00934 0.01159 Eigenvalues --- 0.01178 0.01330 0.01744 0.01839 0.02063 Eigenvalues --- 0.02164 0.02408 0.02755 0.02853 0.03468 Eigenvalues --- 0.03575 0.03805 0.03902 0.04125 0.04314 Eigenvalues --- 0.04735 0.04959 0.05514 0.06104 0.06549 Eigenvalues --- 0.07407 0.07696 0.08306 0.10193 0.10438 Eigenvalues --- 0.10972 0.11244 0.11811 0.12766 0.16178 Eigenvalues --- 0.16482 0.17750 0.18226 0.22332 0.27615 Eigenvalues --- 0.30172 0.31244 0.31596 0.32450 0.33542 Eigenvalues --- 0.34475 0.35190 0.35362 0.35876 0.36521 Eigenvalues --- 0.37208 0.37488 0.39191 0.41321 0.42400 Eigenvalues --- 0.43547 0.46297 0.52162 0.56153 0.64113 Eigenvalues --- 0.71293 1.17527 1.18544 Eigenvectors required to have negative eigenvalues: R4 D41 D50 D67 D33 1 0.65243 -0.21693 0.17402 0.16562 0.15967 A45 D68 D31 R11 D35 1 0.15966 0.15774 -0.14097 -0.13930 0.13311 RFO step: Lambda0=8.762715077D-04 Lambda=-2.54291242D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07780336 RMS(Int)= 0.00320936 Iteration 2 RMS(Cart)= 0.00406901 RMS(Int)= 0.00091773 Iteration 3 RMS(Cart)= 0.00001213 RMS(Int)= 0.00091770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62146 0.00076 0.00000 0.02188 0.02197 2.64343 R2 2.64594 0.00134 0.00000 -0.01500 -0.01429 2.63165 R3 2.08043 -0.00008 0.00000 -0.00034 -0.00034 2.08008 R4 4.21568 0.00473 0.00000 -0.17627 -0.17641 4.03927 R5 2.81446 -0.00108 0.00000 0.00200 0.00116 2.81563 R6 2.08169 0.00012 0.00000 0.00089 0.00089 2.08258 R7 2.62916 0.00055 0.00000 0.01397 0.01455 2.64371 R8 2.08008 0.00008 0.00000 0.00016 0.00016 2.08024 R9 2.81476 0.00144 0.00000 0.00392 0.00381 2.81857 R10 2.08316 0.00066 0.00000 0.00171 0.00171 2.08487 R11 2.65451 -0.00035 0.00000 0.02081 0.02040 2.67492 R12 2.82474 0.00009 0.00000 -0.01690 -0.01678 2.80796 R13 2.06564 0.00094 0.00000 0.01475 0.01501 2.08065 R14 2.87426 0.00120 0.00000 0.00565 0.00496 2.87922 R15 2.12895 -0.00003 0.00000 -0.00271 -0.00271 2.12624 R16 2.11831 0.00286 0.00000 0.00146 0.00131 2.11962 R17 2.80897 -0.00055 0.00000 -0.00101 -0.00129 2.80768 R18 2.06212 -0.00017 0.00000 0.00275 0.00275 2.06488 R19 2.12154 0.00023 0.00000 -0.00264 -0.00264 2.11891 R20 2.12825 -0.00004 0.00000 0.00068 0.00068 2.12893 R21 2.66519 0.00004 0.00000 0.00081 0.00094 2.66612 R22 2.30652 0.00011 0.00000 0.00096 0.00096 2.30748 R23 2.65927 -0.00061 0.00000 0.00377 0.00416 2.66344 R24 2.30572 0.00077 0.00000 0.00188 0.00188 2.30760 R25 4.35896 0.00168 0.00000 -0.08687 -0.08651 4.27246 A1 2.06623 0.00136 0.00000 -0.00502 -0.00610 2.06013 A2 2.10979 -0.00071 0.00000 -0.00443 -0.00390 2.10589 A3 2.09492 -0.00050 0.00000 0.00896 0.00950 2.10442 A4 1.65029 0.00590 0.00000 0.07966 0.08028 1.73058 A5 2.10396 -0.00065 0.00000 -0.03157 -0.03473 2.06923 A6 2.09930 -0.00023 0.00000 -0.00775 -0.00851 2.09079 A7 1.64194 -0.00275 0.00000 0.01173 0.01274 1.65469 A8 1.70651 -0.00206 0.00000 -0.01094 -0.01093 1.69558 A9 2.03308 0.00045 0.00000 0.01229 0.01213 2.04521 A10 2.06376 -0.00124 0.00000 -0.00363 -0.00420 2.05956 A11 2.09675 0.00072 0.00000 0.00942 0.00972 2.10647 A12 2.10892 0.00042 0.00000 -0.00606 -0.00578 2.10315 A13 2.09199 0.00022 0.00000 0.00508 0.00361 2.09560 A14 2.09295 0.00033 0.00000 -0.00897 -0.00829 2.08466 A15 2.02751 -0.00035 0.00000 0.00070 0.00141 2.02892 A16 1.86225 0.00021 0.00000 0.00446 0.00376 1.86602 A17 2.21762 0.00026 0.00000 -0.04812 -0.04723 2.17039 A18 2.08252 0.00013 0.00000 0.04137 0.04147 2.12399 A19 1.98660 0.00004 0.00000 -0.00363 -0.00602 1.98058 A20 1.86714 -0.00202 0.00000 0.01388 0.01441 1.88155 A21 1.92618 0.00326 0.00000 -0.02014 -0.01880 1.90738 A22 1.90534 0.00094 0.00000 0.00177 0.00248 1.90781 A23 1.91325 -0.00264 0.00000 0.00646 0.00658 1.91983 A24 1.86050 0.00047 0.00000 0.00244 0.00214 1.86264 A25 1.85308 0.00373 0.00000 0.06768 0.06707 1.92015 A26 1.72869 -0.00028 0.00000 -0.05660 -0.05566 1.67304 A27 1.52135 -0.00229 0.00000 0.05311 0.05416 1.57552 A28 1.87404 -0.00037 0.00000 -0.00712 -0.00676 1.86728 A29 2.21902 -0.00024 0.00000 -0.03368 -0.03695 2.18208 A30 2.11064 0.00021 0.00000 0.01028 0.01036 2.12100 A31 1.98213 0.00034 0.00000 -0.00535 -0.00937 1.97277 A32 1.92386 -0.00128 0.00000 0.00319 0.00450 1.92835 A33 1.87860 0.00052 0.00000 -0.00680 -0.00581 1.87279 A34 1.91423 0.00117 0.00000 0.01126 0.01255 1.92679 A35 1.90854 -0.00103 0.00000 -0.00983 -0.00886 1.89968 A36 1.85155 0.00026 0.00000 0.00791 0.00735 1.85891 A37 1.90157 0.00045 0.00000 -0.00023 -0.00092 1.90065 A38 2.35410 -0.00012 0.00000 0.00200 0.00235 2.35644 A39 2.02745 -0.00034 0.00000 -0.00174 -0.00140 2.02605 A40 1.88339 -0.00029 0.00000 0.00336 0.00326 1.88664 A41 1.90347 -0.00001 0.00000 -0.00092 -0.00102 1.90245 A42 2.34866 -0.00008 0.00000 0.00364 0.00369 2.35235 A43 2.03106 0.00009 0.00000 -0.00272 -0.00267 2.02839 A44 1.78457 -0.00198 0.00000 -0.07286 -0.07088 1.71369 A45 1.70825 0.00574 0.00000 0.11105 0.11271 1.82096 D1 1.14895 0.00068 0.00000 -0.01819 -0.01881 1.13014 D2 -0.55203 0.00044 0.00000 -0.07520 -0.07403 -0.62606 D3 2.92487 0.00183 0.00000 0.01621 0.01590 2.94077 D4 -1.82520 -0.00027 0.00000 -0.01568 -0.01634 -1.84154 D5 2.75700 -0.00051 0.00000 -0.07269 -0.07156 2.68544 D6 -0.04929 0.00088 0.00000 0.01872 0.01837 -0.03092 D7 -0.02057 -0.00118 0.00000 -0.01230 -0.01222 -0.03279 D8 -2.98620 -0.00053 0.00000 -0.00998 -0.01002 -2.99623 D9 2.95506 -0.00026 0.00000 -0.01610 -0.01602 2.93904 D10 -0.01058 0.00039 0.00000 -0.01378 -0.01382 -0.02439 D11 -0.96873 0.00017 0.00000 0.08795 0.09000 -0.87873 D12 0.97143 0.00072 0.00000 0.07833 0.07816 1.04958 D13 3.08118 0.00056 0.00000 0.09490 0.09321 -3.10880 D14 1.14522 -0.00009 0.00000 0.06807 0.06984 1.21506 D15 3.08538 0.00046 0.00000 0.05845 0.05800 -3.13981 D16 -1.08805 0.00031 0.00000 0.07502 0.07305 -1.01500 D17 -3.08803 -0.00046 0.00000 0.08120 0.08291 -3.00512 D18 -1.14787 0.00008 0.00000 0.07158 0.07107 -1.07681 D19 0.96187 -0.00007 0.00000 0.08815 0.08612 1.04800 D20 0.53094 0.00108 0.00000 0.15897 0.15852 0.68946 D21 2.68682 0.00188 0.00000 0.17229 0.17158 2.85840 D22 -1.58439 0.00180 0.00000 0.17957 0.17943 -1.40496 D23 -1.17477 -0.00406 0.00000 0.06338 0.06388 -1.11089 D24 0.98111 -0.00326 0.00000 0.07670 0.07694 1.05804 D25 2.99309 -0.00334 0.00000 0.08398 0.08478 3.07787 D26 -2.93373 -0.00038 0.00000 0.06758 0.06741 -2.86632 D27 -0.77786 0.00042 0.00000 0.08090 0.08047 -0.69739 D28 1.23413 0.00034 0.00000 0.08817 0.08832 1.32244 D29 0.58745 0.00019 0.00000 0.01650 0.01624 0.60369 D30 -2.96424 0.00067 0.00000 0.00783 0.00766 -2.95658 D31 -2.73138 -0.00043 0.00000 0.01578 0.01567 -2.71571 D32 0.00011 0.00005 0.00000 0.00712 0.00710 0.00721 D33 -0.55951 0.00124 0.00000 0.07240 0.07249 -0.48702 D34 1.54659 0.00104 0.00000 0.08202 0.08189 1.62848 D35 -2.71918 0.00216 0.00000 0.08225 0.08256 -2.63661 D36 2.97734 0.00063 0.00000 0.08302 0.08303 3.06037 D37 -1.19975 0.00043 0.00000 0.09263 0.09243 -1.10732 D38 0.81767 0.00154 0.00000 0.09286 0.09311 0.91078 D39 1.82951 0.00045 0.00000 -0.08278 -0.08277 1.74675 D40 -0.00669 -0.00059 0.00000 -0.04412 -0.04417 -0.05086 D41 -2.72713 0.00036 0.00000 0.02843 0.02601 -2.70113 D42 -1.83330 0.00169 0.00000 -0.07119 -0.07089 -1.90419 D43 2.61369 0.00064 0.00000 -0.03254 -0.03229 2.58139 D44 -0.10676 0.00159 0.00000 0.04001 0.03788 -0.06887 D45 0.00084 0.00035 0.00000 0.02856 0.02852 0.02936 D46 3.14123 0.00023 0.00000 0.03013 0.03035 -3.11161 D47 -2.66756 -0.00081 0.00000 0.04874 0.04814 -2.61941 D48 0.47283 -0.00094 0.00000 0.05030 0.04997 0.52280 D49 1.23694 -0.00101 0.00000 -0.06248 -0.06340 1.17354 D50 -2.48344 0.00039 0.00000 -0.06360 -0.06493 -2.54836 D51 0.01340 -0.00222 0.00000 -0.15040 -0.15053 -0.13713 D52 -2.14772 -0.00168 0.00000 -0.15931 -0.15920 -2.30692 D53 2.11188 -0.00207 0.00000 -0.16959 -0.17005 1.94182 D54 -2.07115 -0.00034 0.00000 -0.16692 -0.16668 -2.23783 D55 2.05091 0.00020 0.00000 -0.17584 -0.17535 1.87556 D56 0.02733 -0.00019 0.00000 -0.18611 -0.18620 -0.15888 D57 2.18006 0.00005 0.00000 -0.17452 -0.17445 2.00561 D58 0.01894 0.00058 0.00000 -0.18344 -0.18312 -0.16418 D59 -2.00465 0.00020 0.00000 -0.19371 -0.19397 -2.19862 D60 0.52548 0.00436 0.00000 -0.03053 -0.03134 0.49414 D61 -1.67603 0.00389 0.00000 -0.01617 -0.01508 -1.69112 D62 2.54706 0.00390 0.00000 -0.02305 -0.02276 2.52430 D63 -1.91296 -0.00318 0.00000 -0.00322 -0.00331 -1.91627 D64 1.24244 -0.00254 0.00000 -0.00646 -0.00618 1.23626 D65 0.01046 0.00065 0.00000 0.04605 0.04592 0.05638 D66 -3.11732 0.00130 0.00000 0.04281 0.04305 -3.07427 D67 2.76235 -0.00035 0.00000 -0.03348 -0.03479 2.72757 D68 -0.36543 0.00030 0.00000 -0.03672 -0.03766 -0.40309 D69 -0.00987 -0.00043 0.00000 -0.02782 -0.02807 -0.03793 D70 3.12082 -0.00093 0.00000 -0.02523 -0.02578 3.09505 D71 0.00570 0.00005 0.00000 0.00030 0.00036 0.00606 D72 -3.13493 0.00015 0.00000 -0.00095 -0.00109 -3.13602 D73 0.43796 -0.00148 0.00000 0.03033 0.02923 0.46719 Item Value Threshold Converged? Maximum Force 0.005896 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.267469 0.001800 NO RMS Displacement 0.077554 0.001200 NO Predicted change in Energy=-1.589997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727995 0.936807 1.419097 2 6 0 1.270645 1.316536 0.186987 3 6 0 0.627285 -0.423746 1.698581 4 6 0 1.037833 -1.328762 0.713912 5 6 0 -0.483120 -0.839405 -0.772190 6 6 0 2.188474 -0.995292 -0.174609 7 6 0 -0.228276 0.512066 -1.107200 8 6 0 2.379433 0.501670 -0.384484 9 6 0 -1.350731 1.314849 -0.556642 10 8 0 -2.216532 0.460121 0.157735 11 6 0 -1.724194 -0.855679 0.044753 12 8 0 -2.371397 -1.724137 0.608723 13 8 0 -1.671535 2.492329 -0.596948 14 1 0 0.247714 1.679944 2.073842 15 1 0 1.192029 2.363969 -0.146512 16 1 0 0.085844 -0.775649 2.590094 17 1 0 0.808598 -2.401292 0.833607 18 1 0 -0.187603 -1.699675 -1.392572 19 1 0 3.117954 -1.427502 0.289323 20 1 0 2.053391 -1.507127 -1.163490 21 1 0 0.338634 0.845707 -1.979701 22 1 0 2.512657 0.729635 -1.474229 23 1 0 3.329848 0.822657 0.128224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398842 0.000000 3 C 1.392609 2.393201 0.000000 4 C 2.392925 2.707296 1.398991 0.000000 5 C 3.069767 2.940033 2.740525 2.182033 0.000000 6 C 2.899293 2.513505 2.504559 1.491525 2.742046 7 C 2.734417 2.137488 3.078983 2.882382 1.415504 8 C 2.483847 1.489966 2.874992 2.521278 3.184809 9 C 2.892674 2.724811 3.467173 3.782621 2.332385 10 O 3.238596 3.590919 3.353017 3.755040 2.357593 11 C 3.333926 3.702406 2.907089 2.881038 1.485909 12 O 4.164560 4.763195 3.445417 3.433691 2.501052 13 O 3.498833 3.263964 4.365492 4.864130 3.541679 14 H 1.100733 2.176850 2.170348 3.394998 3.870547 15 H 2.168698 1.102052 3.390378 3.794782 3.668679 16 H 2.171658 3.399399 1.100813 2.175380 3.410680 17 H 3.390014 3.801822 2.166042 1.103266 2.585848 18 H 3.961672 3.703920 3.441985 2.465065 1.101031 19 H 3.546583 3.309497 3.032650 2.125307 3.800053 20 H 3.794633 3.226383 3.376231 2.141917 2.651953 21 H 3.422240 2.405173 3.901869 3.531677 2.230015 22 H 3.405770 2.155617 3.866735 3.346650 3.453900 23 H 2.906720 2.118416 3.365025 3.197651 4.255811 6 7 8 9 10 6 C 0.000000 7 C 2.997087 0.000000 8 C 1.523616 2.706025 0.000000 9 C 4.243661 1.485759 3.821652 0.000000 10 O 4.651102 2.357100 4.628025 1.410852 0.000000 11 C 3.921299 2.331415 4.343547 2.283055 1.409429 12 O 4.683721 3.540899 5.339575 3.411052 2.235701 13 O 5.219342 2.502957 4.518651 1.221065 2.235270 14 H 3.997370 3.421920 3.460625 3.099640 3.351409 15 H 3.504044 2.523833 2.221423 2.781094 3.916055 16 H 3.480356 3.927705 3.967393 4.041767 3.569935 17 H 2.213006 3.650958 3.518303 4.517210 4.218518 18 H 2.761400 2.230446 3.528716 3.337514 3.344357 19 H 1.125155 4.112111 2.172817 5.310865 5.660139 20 H 1.121654 3.047344 2.179086 4.463166 4.883435 21 H 3.173253 1.092685 2.613033 2.258128 3.353532 22 H 2.183913 2.773943 1.121276 4.013752 5.010106 23 H 2.167806 3.779284 1.126584 4.755955 5.558294 11 12 13 14 15 11 C 0.000000 12 O 1.221128 0.000000 13 O 3.409356 4.440950 0.000000 14 H 3.799343 4.538071 3.387714 0.000000 15 H 4.348226 5.475491 2.901614 2.507906 0.000000 16 H 3.124325 3.295982 4.891349 2.514489 4.309276 17 H 3.070219 3.259061 5.669662 4.302239 4.880099 18 H 2.267013 2.962219 4.517518 4.860798 4.468697 19 H 4.881926 5.506631 6.252180 4.591189 4.274856 20 H 4.019252 4.771434 5.494696 4.888579 4.094090 21 H 3.353861 4.544041 2.943492 4.139496 2.528633 22 H 4.771942 5.849245 4.624302 4.315306 2.485546 23 H 5.326080 6.262686 5.322359 3.744319 2.649792 16 17 18 19 20 16 H 0.000000 17 H 2.500067 0.000000 18 H 4.097589 2.537825 0.000000 19 H 3.861626 2.564691 3.718811 0.000000 20 H 4.300662 2.517427 2.260886 1.802859 0.000000 21 H 4.855484 4.321871 2.664698 4.247419 3.023642 22 H 4.967295 4.246484 3.633128 2.851270 2.304471 23 H 4.374808 4.153085 4.587749 2.265848 2.953940 21 22 23 21 H 0.000000 22 H 2.235028 0.000000 23 H 3.659404 1.801197 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812980 0.555246 1.490137 2 6 0 1.225425 1.316360 0.391341 3 6 0 0.893184 -0.831646 1.392889 4 6 0 1.343633 -1.380666 0.187547 5 6 0 -0.318023 -0.719982 -1.062918 6 6 0 2.386280 -0.674573 -0.611808 7 6 0 -0.248041 0.693315 -1.026250 8 6 0 2.383789 0.836058 -0.413333 9 6 0 -1.419866 1.165818 -0.244556 10 8 0 -2.129612 0.045671 0.237145 11 6 0 -1.492647 -1.116077 -0.243594 12 8 0 -1.993947 -2.180582 0.083025 13 8 0 -1.880384 2.258761 0.045957 14 1 0 0.291265 1.027948 2.336294 15 1 0 1.001285 2.394835 0.357132 16 1 0 0.456504 -1.475691 2.171545 17 1 0 1.251860 -2.467058 0.018656 18 1 0 0.036797 -1.338070 -1.902168 19 1 0 3.388729 -1.087684 -0.311126 20 1 0 2.249092 -0.918998 -1.697875 21 1 0 0.217281 1.318239 -1.792348 22 1 0 2.417885 1.360400 -1.403870 23 1 0 3.320558 1.132158 0.138011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511716 0.8648399 0.6570121 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 468.9708824590 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.008024 -0.004709 0.005208 Ang= -1.22 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) = -0.502634450760E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 -0.000900230 0.000867514 -0.000431354 2 6 -0.001984170 -0.001705493 -0.001387788 3 6 -0.001011811 -0.002186426 -0.003235142 4 6 -0.003158362 0.000377602 -0.000372434 5 6 0.010536071 0.000096069 0.000409270 6 6 -0.002183038 -0.000164448 -0.000333935 7 6 -0.000145114 -0.000540168 0.001716464 8 6 0.001857031 -0.000571955 0.000891535 9 6 -0.002777798 -0.000350039 0.000543602 10 8 -0.000081154 0.000221339 -0.000493783 11 6 -0.000858529 -0.001185952 0.000249100 12 8 0.000109011 0.000941541 -0.000712099 13 8 0.000557881 -0.000360133 0.000341565 14 1 0.000326629 -0.000035334 0.000120151 15 1 0.001068038 0.000335224 0.000038260 16 1 0.000195924 0.000180846 -0.000121520 17 1 -0.000251636 0.000798051 -0.001058545 18 1 -0.001154229 0.002846359 0.006175603 19 1 0.000139672 0.000309858 0.000017572 20 1 0.000862074 -0.000262958 -0.000953357 21 1 -0.001039677 0.000763556 -0.000759594 22 1 -0.000314877 -0.000567763 -0.000253693 23 1 0.000208295 0.000192709 -0.000389877 ------------------------------------------------------------------- Cartesian Forces: Max 0.010536071 RMS 0.001822648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007455198 RMS 0.001611671 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 --- -0.06669 0.00013 0.00501 0.00935 0.01163 Eigenvalues --- 0.01184 0.01329 0.01754 0.01839 0.02111 Eigenvalues --- 0.02165 0.02419 0.02804 0.02864 0.03505 Eigenvalues --- 0.03586 0.03828 0.03939 0.04143 0.04306 Eigenvalues --- 0.04825 0.04986 0.05591 0.06162 0.06548 Eigenvalues --- 0.07426 0.07709 0.08371 0.10242 0.10503 Eigenvalues --- 0.10989 0.11244 0.11896 0.12766 0.16142 Eigenvalues --- 0.16454 0.17736 0.18224 0.22430 0.27585 Eigenvalues --- 0.30165 0.31254 0.31598 0.32459 0.33549 Eigenvalues --- 0.34495 0.35185 0.35378 0.35873 0.36521 Eigenvalues --- 0.37211 0.37455 0.39195 0.41306 0.42386 Eigenvalues --- 0.43553 0.46303 0.52211 0.56106 0.64054 Eigenvalues --- 0.71337 1.17528 1.18546 Eigenvectors required to have negative eigenvalues: R4 D41 D50 D67 D68 1 0.66074 -0.20695 0.19222 0.16591 0.15987 A45 D33 R11 D31 D2 1 0.15137 0.14156 -0.13911 -0.13844 0.13439 RFO step: Lambda0=7.413750550D-04 Lambda=-2.64395906D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03845578 RMS(Int)= 0.00081174 Iteration 2 RMS(Cart)= 0.00114857 RMS(Int)= 0.00034294 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00034294 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64343 -0.00119 0.00000 -0.01263 -0.01261 2.63082 R2 2.63165 0.00059 0.00000 0.01095 0.01081 2.64246 R3 2.08008 -0.00009 0.00000 -0.00041 -0.00041 2.07967 R4 4.03927 -0.00519 0.00000 0.07398 0.07429 4.11355 R5 2.81563 0.00126 0.00000 0.00280 0.00256 2.81818 R6 2.08258 0.00023 0.00000 0.00041 0.00041 2.08299 R7 2.64371 -0.00189 0.00000 -0.01396 -0.01411 2.62960 R8 2.08024 -0.00025 0.00000 -0.00012 -0.00012 2.08012 R9 2.81857 0.00035 0.00000 0.00079 0.00074 2.81932 R10 2.08487 -0.00084 0.00000 -0.00180 -0.00180 2.08307 R11 2.67492 -0.00249 0.00000 -0.02053 -0.02042 2.65450 R12 2.80796 0.00077 0.00000 0.01087 0.01093 2.81889 R13 2.08065 -0.00491 0.00000 -0.01668 -0.01615 2.06450 R14 2.87922 0.00000 0.00000 0.00206 0.00182 2.88104 R15 2.12624 0.00000 0.00000 0.00153 0.00153 2.12777 R16 2.11962 -0.00229 0.00000 0.00311 0.00263 2.12225 R17 2.80768 0.00141 0.00000 0.00470 0.00452 2.81219 R18 2.06488 0.00030 0.00000 -0.00061 -0.00061 2.06427 R19 2.11891 0.00009 0.00000 0.00045 0.00045 2.11935 R20 2.12893 0.00005 0.00000 0.00037 0.00037 2.12930 R21 2.66612 -0.00080 0.00000 -0.00190 -0.00180 2.66433 R22 2.30748 -0.00051 0.00000 -0.00088 -0.00088 2.30660 R23 2.66344 -0.00012 0.00000 -0.00173 -0.00147 2.66196 R24 2.30760 -0.00106 0.00000 -0.00138 -0.00138 2.30622 R25 4.27246 -0.00303 0.00000 -0.07652 -0.07653 4.19593 A1 2.06013 -0.00105 0.00000 0.00277 0.00265 2.06277 A2 2.10589 0.00048 0.00000 0.00349 0.00356 2.10945 A3 2.10442 0.00046 0.00000 -0.00587 -0.00584 2.09859 A4 1.73058 -0.00504 0.00000 -0.03278 -0.03309 1.69749 A5 2.06923 0.00055 0.00000 0.01093 0.01080 2.08003 A6 2.09079 0.00029 0.00000 0.00453 0.00442 2.09521 A7 1.65469 0.00248 0.00000 0.00584 0.00620 1.66089 A8 1.69558 0.00194 0.00000 0.00684 0.00704 1.70262 A9 2.04521 -0.00053 0.00000 -0.00691 -0.00692 2.03829 A10 2.05956 0.00142 0.00000 0.00617 0.00586 2.06543 A11 2.10647 -0.00076 0.00000 -0.00814 -0.00802 2.09845 A12 2.10315 -0.00050 0.00000 0.00274 0.00289 2.10603 A13 2.09560 -0.00041 0.00000 0.00541 0.00521 2.10081 A14 2.08466 0.00024 0.00000 0.00803 0.00799 2.09266 A15 2.02892 0.00007 0.00000 -0.00258 -0.00277 2.02616 A16 1.86602 -0.00007 0.00000 0.00011 -0.00026 1.86575 A17 2.17039 0.00145 0.00000 0.04004 0.04081 2.21120 A18 2.12399 -0.00225 0.00000 -0.03646 -0.03676 2.08723 A19 1.98058 0.00011 0.00000 0.00267 0.00277 1.98335 A20 1.88155 0.00176 0.00000 -0.00182 -0.00202 1.87953 A21 1.90738 -0.00283 0.00000 0.01103 0.01130 1.91869 A22 1.90781 -0.00100 0.00000 -0.00487 -0.00458 1.90324 A23 1.91983 0.00250 0.00000 0.00280 0.00208 1.92191 A24 1.86264 -0.00061 0.00000 -0.01085 -0.01069 1.85195 A25 1.92015 -0.00457 0.00000 -0.04502 -0.04495 1.87520 A26 1.67304 0.00154 0.00000 0.03457 0.03443 1.70747 A27 1.57552 0.00215 0.00000 -0.02088 -0.02033 1.55518 A28 1.86728 0.00029 0.00000 0.00401 0.00424 1.87153 A29 2.18208 0.00049 0.00000 0.02069 0.01973 2.20181 A30 2.12100 -0.00044 0.00000 -0.00798 -0.00787 2.11313 A31 1.97277 -0.00025 0.00000 0.00503 0.00442 1.97719 A32 1.92835 0.00094 0.00000 0.00082 0.00108 1.92943 A33 1.87279 -0.00054 0.00000 -0.00494 -0.00483 1.86796 A34 1.92679 -0.00088 0.00000 -0.00316 -0.00309 1.92369 A35 1.89968 0.00078 0.00000 0.00034 0.00064 1.90031 A36 1.85891 -0.00002 0.00000 0.00169 0.00160 1.86050 A37 1.90065 -0.00003 0.00000 0.00070 0.00031 1.90096 A38 2.35644 -0.00021 0.00000 -0.00342 -0.00323 2.35322 A39 2.02605 0.00024 0.00000 0.00275 0.00294 2.02899 A40 1.88664 -0.00039 0.00000 -0.00274 -0.00271 1.88394 A41 1.90245 0.00027 0.00000 -0.00016 -0.00020 1.90225 A42 2.35235 0.00027 0.00000 -0.00113 -0.00113 2.35122 A43 2.02839 -0.00055 0.00000 0.00129 0.00129 2.02967 A44 1.71369 0.00352 0.00000 0.04231 0.04384 1.75752 A45 1.82096 -0.00746 0.00000 -0.03892 -0.03868 1.78229 D1 1.13014 -0.00049 0.00000 0.01687 0.01665 1.14679 D2 -0.62606 -0.00059 0.00000 0.02627 0.02615 -0.59990 D3 2.94077 -0.00126 0.00000 0.00580 0.00557 2.94634 D4 -1.84154 0.00020 0.00000 0.01485 0.01476 -1.82678 D5 2.68544 0.00010 0.00000 0.02426 0.02427 2.70971 D6 -0.03092 -0.00057 0.00000 0.00379 0.00368 -0.02724 D7 -0.03279 0.00131 0.00000 0.00824 0.00820 -0.02460 D8 -2.99623 0.00034 0.00000 0.00305 0.00318 -2.99304 D9 2.93904 0.00062 0.00000 0.01120 0.01102 2.95006 D10 -0.02439 -0.00035 0.00000 0.00601 0.00601 -0.01839 D11 -0.87873 -0.00078 0.00000 -0.05981 -0.05924 -0.93797 D12 1.04958 -0.00093 0.00000 -0.05172 -0.05211 0.99747 D13 -3.10880 -0.00100 0.00000 -0.05995 -0.06053 3.11385 D14 1.21506 -0.00059 0.00000 -0.05340 -0.05291 1.16215 D15 -3.13981 -0.00074 0.00000 -0.04532 -0.04578 3.09760 D16 -1.01500 -0.00081 0.00000 -0.05354 -0.05420 -1.06921 D17 -3.00512 -0.00035 0.00000 -0.05825 -0.05761 -3.06273 D18 -1.07681 -0.00049 0.00000 -0.05016 -0.05048 -1.12729 D19 1.04800 -0.00057 0.00000 -0.05839 -0.05890 0.98909 D20 0.68946 -0.00106 0.00000 -0.04260 -0.04250 0.64697 D21 2.85840 -0.00168 0.00000 -0.04240 -0.04245 2.81594 D22 -1.40496 -0.00151 0.00000 -0.04275 -0.04271 -1.44767 D23 -1.11089 0.00323 0.00000 -0.01034 -0.00996 -1.12085 D24 1.05804 0.00261 0.00000 -0.01014 -0.00991 1.04813 D25 3.07787 0.00277 0.00000 -0.01049 -0.01017 3.06770 D26 -2.86632 -0.00022 0.00000 -0.02002 -0.02000 -2.88631 D27 -0.69739 -0.00084 0.00000 -0.01983 -0.01995 -0.71734 D28 1.32244 -0.00067 0.00000 -0.02017 -0.02021 1.30223 D29 0.60369 -0.00068 0.00000 -0.02678 -0.02663 0.57706 D30 -2.95658 -0.00094 0.00000 0.00183 0.00208 -2.95450 D31 -2.71571 0.00026 0.00000 -0.02276 -0.02276 -2.73846 D32 0.00721 0.00001 0.00000 0.00585 0.00596 0.01316 D33 -0.48702 -0.00071 0.00000 0.00899 0.00880 -0.47822 D34 1.62848 -0.00067 0.00000 0.00327 0.00336 1.63184 D35 -2.63661 -0.00193 0.00000 -0.00476 -0.00448 -2.64110 D36 3.06037 -0.00051 0.00000 -0.02113 -0.02128 3.03909 D37 -1.10732 -0.00047 0.00000 -0.02685 -0.02671 -1.13403 D38 0.91078 -0.00172 0.00000 -0.03488 -0.03456 0.87622 D39 1.74675 0.00111 0.00000 0.05008 0.04948 1.79623 D40 -0.05086 0.00105 0.00000 0.02692 0.02675 -0.02411 D41 -2.70113 0.00052 0.00000 -0.00342 -0.00419 -2.70532 D42 -1.90419 -0.00131 0.00000 0.04373 0.04322 -1.86097 D43 2.58139 -0.00137 0.00000 0.02057 0.02048 2.60187 D44 -0.06887 -0.00190 0.00000 -0.00978 -0.01045 -0.07933 D45 0.02936 -0.00055 0.00000 -0.01330 -0.01321 0.01616 D46 -3.11161 -0.00084 0.00000 -0.02511 -0.02504 -3.13665 D47 -2.61941 0.00050 0.00000 -0.03398 -0.03404 -2.65345 D48 0.52280 0.00021 0.00000 -0.04579 -0.04587 0.47693 D49 1.17354 0.00119 0.00000 0.02988 0.02905 1.20259 D50 -2.54836 -0.00076 0.00000 0.03720 0.03592 -2.51244 D51 -0.13713 0.00193 0.00000 0.02406 0.02410 -0.11303 D52 -2.30692 0.00155 0.00000 0.02169 0.02180 -2.28513 D53 1.94182 0.00162 0.00000 0.02125 0.02125 1.96307 D54 -2.23783 0.00032 0.00000 0.02806 0.02810 -2.20974 D55 1.87556 -0.00006 0.00000 0.02570 0.02579 1.90135 D56 -0.15888 0.00001 0.00000 0.02525 0.02524 -0.13364 D57 2.00561 0.00021 0.00000 0.04243 0.04249 2.04809 D58 -0.16418 -0.00017 0.00000 0.04007 0.04018 -0.12401 D59 -2.19862 -0.00010 0.00000 0.03962 0.03963 -2.15899 D60 0.49414 -0.00245 0.00000 0.01048 0.01116 0.50530 D61 -1.69112 -0.00235 0.00000 -0.00246 -0.00178 -1.69290 D62 2.52430 -0.00215 0.00000 0.00810 0.00868 2.53298 D63 -1.91627 0.00308 0.00000 0.00250 0.00243 -1.91384 D64 1.23626 0.00260 0.00000 -0.00076 -0.00076 1.23550 D65 0.05638 -0.00117 0.00000 -0.03186 -0.03178 0.02460 D66 -3.07427 -0.00165 0.00000 -0.03512 -0.03498 -3.10925 D67 2.72757 -0.00036 0.00000 0.00684 0.00646 2.73403 D68 -0.40309 -0.00083 0.00000 0.00357 0.00326 -0.39982 D69 -0.03793 0.00086 0.00000 0.02379 0.02362 -0.01432 D70 3.09505 0.00123 0.00000 0.02632 0.02610 3.12115 D71 0.00606 -0.00018 0.00000 -0.00672 -0.00676 -0.00070 D72 -3.13602 0.00005 0.00000 0.00262 0.00262 -3.13340 D73 0.46719 0.00284 0.00000 0.01295 0.01243 0.47963 Item Value Threshold Converged? Maximum Force 0.007455 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.140041 0.001800 NO RMS Displacement 0.038750 0.001200 NO Predicted change in Energy=-1.052309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734891 0.953610 1.398734 2 6 0 1.309493 1.324210 0.186043 3 6 0 0.600906 -0.410239 1.676739 4 6 0 1.020856 -1.324680 0.715602 5 6 0 -0.448528 -0.805577 -0.772059 6 6 0 2.183282 -1.012149 -0.165824 7 6 0 -0.256003 0.544243 -1.109845 8 6 0 2.394918 0.480618 -0.392089 9 6 0 -1.395364 1.309441 -0.534591 10 8 0 -2.236243 0.420143 0.165333 11 6 0 -1.694539 -0.874619 0.045151 12 8 0 -2.313597 -1.772562 0.592728 13 8 0 -1.739115 2.480567 -0.547137 14 1 0 0.254319 1.701351 2.047630 15 1 0 1.264674 2.373663 -0.148079 16 1 0 0.028428 -0.743012 2.556047 17 1 0 0.769213 -2.392219 0.825768 18 1 0 -0.137018 -1.675275 -1.355253 19 1 0 3.104236 -1.444948 0.316180 20 1 0 2.069773 -1.539829 -1.150660 21 1 0 0.296179 0.919813 -1.974310 22 1 0 2.518112 0.693160 -1.486366 23 1 0 3.356075 0.792311 0.106560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392168 0.000000 3 C 1.398329 2.394282 0.000000 4 C 2.395632 2.716683 1.391526 0.000000 5 C 3.034397 2.923114 2.693365 2.154459 0.000000 6 C 2.899981 2.519106 2.502248 1.491919 2.708619 7 C 2.728080 2.176799 3.067634 2.907834 1.404699 8 C 2.487259 1.491318 2.879610 2.524704 3.143861 9 C 2.898680 2.799247 3.439821 3.786779 2.329418 10 O 3.260905 3.659237 3.320135 3.735760 2.361572 11 C 3.328173 3.725441 2.854259 2.832919 1.491691 12 O 4.168326 4.783532 3.394897 3.366641 2.505232 13 O 3.498388 3.341965 4.333368 4.867428 3.537648 14 H 1.100515 2.172817 2.171749 3.393927 3.837881 15 H 2.165606 1.102269 3.394209 3.805671 3.664967 16 H 2.171863 3.395800 1.100751 2.170366 3.362691 17 H 3.394707 3.809593 2.163498 1.102315 2.559957 18 H 3.905855 3.669455 3.367168 2.398339 1.092487 19 H 3.541017 3.302465 3.031238 2.124729 3.770304 20 H 3.807697 3.250773 3.380493 2.151617 2.650341 21 H 3.401623 2.420221 3.897699 3.577504 2.230912 22 H 3.401693 2.157762 3.859845 3.340976 3.399618 23 H 2.926830 2.116065 3.391540 3.210270 4.219031 6 7 8 9 10 6 C 0.000000 7 C 3.043623 0.000000 8 C 1.524579 2.747108 0.000000 9 C 4.281644 1.488149 3.882459 0.000000 10 O 4.657610 2.358565 4.664979 1.409901 0.000000 11 C 3.885990 2.327352 4.330300 2.279412 1.408651 12 O 4.623370 3.535539 5.311949 3.407747 2.235309 13 O 5.265896 2.503120 4.595004 1.220598 2.236090 14 H 3.997920 3.401319 3.467648 3.089160 3.374527 15 H 3.508259 2.565975 2.218245 2.890979 4.021304 16 H 3.482013 3.895727 3.973544 3.973888 3.492446 17 H 2.210755 3.663397 3.518421 4.498694 4.168732 18 H 2.690403 2.236212 3.462118 3.341474 3.333123 19 H 1.125966 4.157119 2.170849 5.343863 5.658802 20 H 1.123046 3.123181 2.182511 4.528251 4.910714 21 H 3.250270 1.092364 2.664774 2.255198 3.352746 22 H 2.182664 2.803509 1.121514 4.074429 5.040491 23 H 2.169266 3.819461 1.126777 4.822309 5.604996 11 12 13 14 15 11 C 0.000000 12 O 1.220400 0.000000 13 O 3.407355 4.440544 0.000000 14 H 3.800472 4.558399 3.363595 0.000000 15 H 4.398365 5.526663 3.032066 2.508776 0.000000 16 H 3.048038 3.224853 4.810969 2.506876 4.307466 17 H 2.997090 3.153094 5.649834 4.302950 4.889528 18 H 2.242332 2.922600 4.526676 4.809819 4.451507 19 H 4.840142 5.434770 6.293889 4.584664 4.263955 20 H 4.005311 4.723082 5.570948 4.902059 4.119317 21 H 3.355766 4.544172 2.935166 4.097384 2.527209 22 H 4.748674 5.809289 4.711789 4.316288 2.487209 23 H 5.318940 6.241804 5.407262 3.770278 2.634288 16 17 18 19 20 16 H 0.000000 17 H 2.502501 0.000000 18 H 4.024271 2.468221 0.000000 19 H 3.869149 2.570863 3.654103 0.000000 20 H 4.306006 2.514815 2.220390 1.797425 0.000000 21 H 4.833303 4.362769 2.702846 4.327081 3.142272 22 H 4.960063 4.233695 3.560393 2.857310 2.302161 23 H 4.407997 4.165375 4.519688 2.261127 2.945174 21 22 23 21 H 0.000000 22 H 2.286143 0.000000 23 H 3.702599 1.802616 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806419 0.610408 1.469462 2 6 0 1.254720 1.347486 0.376817 3 6 0 0.862060 -0.784707 1.392769 4 6 0 1.334022 -1.363426 0.218597 5 6 0 -0.277080 -0.695353 -1.046205 6 6 0 2.391923 -0.684264 -0.584774 7 6 0 -0.276646 0.709279 -1.032460 8 6 0 2.400139 0.832129 -0.427206 9 6 0 -1.465800 1.142822 -0.249811 10 8 0 -2.143948 0.000249 0.221848 11 6 0 -1.452256 -1.136530 -0.240312 12 8 0 -1.918983 -2.218917 0.075889 13 8 0 -1.954061 2.221396 0.047074 14 1 0 0.276287 1.099082 2.300901 15 1 0 1.058092 2.430773 0.323696 16 1 0 0.390736 -1.401905 2.172879 17 1 0 1.225681 -2.448693 0.058733 18 1 0 0.104983 -1.340514 -1.840764 19 1 0 3.387671 -1.093392 -0.254776 20 1 0 2.285626 -0.959440 -1.668385 21 1 0 0.170112 1.361007 -1.786724 22 1 0 2.428551 1.326253 -1.433599 23 1 0 3.343192 1.137953 0.108283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560540 0.8642519 0.6548701 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 469.0345552521 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.004870 0.002110 -0.006965 Ang= 1.00 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) = -0.511656181326E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 -0.000097428 0.000263645 -0.000345619 2 6 0.001406902 -0.000048419 0.000458578 3 6 -0.000346977 0.000561747 0.000482900 4 6 0.002101906 -0.000020589 -0.000704323 5 6 -0.003467259 -0.002237065 0.000433747 6 6 0.000534982 0.000125665 0.000120647 7 6 0.000550711 0.001706923 -0.000455364 8 6 -0.001142850 -0.000836613 0.000767647 9 6 0.000189119 -0.000314088 0.000465317 10 8 0.000083274 0.000146735 -0.000039520 11 6 -0.000580897 0.000376530 -0.000704469 12 8 -0.000204150 -0.000047095 -0.000015983 13 8 -0.000002219 -0.000159072 0.000023807 14 1 -0.000068317 0.000053243 -0.000011548 15 1 0.000324782 -0.000283537 -0.000207046 16 1 -0.000085206 -0.000013245 0.000019429 17 1 -0.000056538 -0.000101369 -0.000092852 18 1 0.001503757 -0.000123054 -0.000218314 19 1 -0.000056730 0.000357775 0.000324042 20 1 -0.000039213 0.000445786 0.000051437 21 1 -0.000031176 0.000369707 0.000148226 22 1 -0.000591805 -0.000294665 0.000017245 23 1 0.000075332 0.000071056 -0.000517982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467259 RMS 0.000730859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001897274 RMS 0.000458871 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 --- -0.06924 -0.00302 0.00491 0.00933 0.01147 Eigenvalues --- 0.01177 0.01330 0.01751 0.01842 0.02108 Eigenvalues --- 0.02169 0.02424 0.02783 0.02860 0.03499 Eigenvalues --- 0.03573 0.03819 0.03948 0.04131 0.04318 Eigenvalues --- 0.04910 0.05011 0.05897 0.06185 0.06571 Eigenvalues --- 0.07500 0.07712 0.08380 0.10246 0.10538 Eigenvalues --- 0.10997 0.11245 0.12036 0.12767 0.16160 Eigenvalues --- 0.16469 0.17738 0.18235 0.22537 0.27700 Eigenvalues --- 0.30170 0.31269 0.31601 0.32459 0.33551 Eigenvalues --- 0.34503 0.35186 0.35378 0.35874 0.36523 Eigenvalues --- 0.37248 0.37475 0.39197 0.41329 0.42424 Eigenvalues --- 0.43742 0.46319 0.52293 0.56110 0.64132 Eigenvalues --- 0.71323 1.17529 1.18548 Eigenvectors required to have negative eigenvalues: R4 D41 D50 D67 D68 1 -0.66194 0.20496 -0.18879 -0.16162 -0.15673 A45 D31 D33 D2 R11 1 -0.15239 0.13926 -0.13752 -0.13699 0.13309 RFO step: Lambda0=1.235866010D-05 Lambda=-3.49350886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07927758 RMS(Int)= 0.00351281 Iteration 2 RMS(Cart)= 0.00442578 RMS(Int)= 0.00093789 Iteration 3 RMS(Cart)= 0.00001405 RMS(Int)= 0.00093783 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63082 -0.00033 0.00000 0.00583 0.00618 2.63700 R2 2.64246 -0.00002 0.00000 -0.01110 -0.01023 2.63223 R3 2.07967 0.00006 0.00000 0.00074 0.00074 2.08041 R4 4.11355 0.00099 0.00000 -0.02705 -0.02733 4.08622 R5 2.81818 -0.00070 0.00000 -0.00588 -0.00614 2.81205 R6 2.08299 -0.00022 0.00000 -0.00139 -0.00139 2.08159 R7 2.62960 0.00082 0.00000 0.01408 0.01455 2.64416 R8 2.08012 0.00006 0.00000 -0.00001 -0.00001 2.08011 R9 2.81932 -0.00132 0.00000 -0.00743 -0.00780 2.81152 R10 2.08307 0.00010 0.00000 0.00109 0.00109 2.08417 R11 2.65450 0.00190 0.00000 0.02819 0.02856 2.68306 R12 2.81889 0.00018 0.00000 -0.01229 -0.01236 2.80653 R13 2.06450 0.00066 0.00000 0.01252 0.01236 2.07686 R14 2.88104 -0.00126 0.00000 -0.01004 -0.01103 2.87000 R15 2.12777 -0.00005 0.00000 -0.00190 -0.00190 2.12587 R16 2.12225 0.00004 0.00000 -0.00811 -0.00779 2.11446 R17 2.81219 -0.00015 0.00000 -0.00109 -0.00087 2.81133 R18 2.06427 -0.00001 0.00000 0.00013 0.00013 2.06440 R19 2.11935 -0.00014 0.00000 0.00304 0.00304 2.12239 R20 2.12930 -0.00015 0.00000 -0.00246 -0.00246 2.12684 R21 2.66433 -0.00009 0.00000 -0.00048 -0.00061 2.66372 R22 2.30660 -0.00015 0.00000 0.00042 0.00042 2.30702 R23 2.66196 0.00000 0.00000 0.00011 -0.00019 2.66178 R24 2.30622 0.00013 0.00000 0.00056 0.00056 2.30679 R25 4.19593 0.00084 0.00000 0.00230 0.00245 4.19838 A1 2.06277 -0.00024 0.00000 -0.00094 -0.00197 2.06081 A2 2.10945 0.00006 0.00000 -0.00405 -0.00343 2.10601 A3 2.09859 0.00020 0.00000 0.00426 0.00466 2.10325 A4 1.69749 0.00081 0.00000 -0.03176 -0.03053 1.66696 A5 2.08003 0.00002 0.00000 0.01867 0.01789 2.09792 A6 2.09521 0.00006 0.00000 0.00436 0.00475 2.09997 A7 1.66089 -0.00040 0.00000 -0.00613 -0.00801 1.65288 A8 1.70262 -0.00047 0.00000 0.01615 0.01680 1.71942 A9 2.03829 -0.00007 0.00000 -0.01423 -0.01401 2.02428 A10 2.06543 -0.00026 0.00000 -0.00268 -0.00360 2.06183 A11 2.09845 0.00013 0.00000 0.00461 0.00510 2.10356 A12 2.10603 0.00015 0.00000 -0.00146 -0.00111 2.10492 A13 2.10081 0.00027 0.00000 -0.00967 -0.01085 2.08997 A14 2.09266 -0.00001 0.00000 -0.00507 -0.00440 2.08825 A15 2.02616 -0.00016 0.00000 0.00808 0.00855 2.03471 A16 1.86575 -0.00016 0.00000 0.00303 0.00313 1.86889 A17 2.21120 -0.00077 0.00000 -0.04804 -0.04864 2.16256 A18 2.08723 0.00101 0.00000 0.05644 0.05716 2.14439 A19 1.98335 -0.00016 0.00000 -0.00212 -0.00487 1.97848 A20 1.87953 -0.00006 0.00000 0.00214 0.00291 1.88244 A21 1.91869 0.00025 0.00000 -0.00762 -0.00738 1.91130 A22 1.90324 0.00003 0.00000 0.00718 0.00785 1.91109 A23 1.92191 -0.00033 0.00000 -0.01918 -0.01859 1.90332 A24 1.85195 0.00031 0.00000 0.02210 0.02243 1.87438 A25 1.87520 0.00084 0.00000 0.02672 0.02519 1.90039 A26 1.70747 0.00045 0.00000 0.03888 0.04067 1.74814 A27 1.55518 -0.00106 0.00000 -0.02752 -0.02773 1.52745 A28 1.87153 -0.00041 0.00000 -0.01006 -0.01079 1.86074 A29 2.20181 0.00023 0.00000 0.00265 0.00296 2.20477 A30 2.11313 0.00015 0.00000 -0.00787 -0.00800 2.10513 A31 1.97719 0.00059 0.00000 0.01237 0.00891 1.98610 A32 1.92943 -0.00032 0.00000 -0.01500 -0.01432 1.91511 A33 1.86796 0.00000 0.00000 0.01260 0.01378 1.88174 A34 1.92369 -0.00017 0.00000 -0.01366 -0.01253 1.91116 A35 1.90031 -0.00025 0.00000 0.00830 0.00892 1.90924 A36 1.86050 0.00012 0.00000 -0.00431 -0.00471 1.85580 A37 1.90096 0.00030 0.00000 0.00404 0.00443 1.90539 A38 2.35322 -0.00009 0.00000 0.00041 0.00020 2.35341 A39 2.02899 -0.00021 0.00000 -0.00449 -0.00469 2.02429 A40 1.88394 0.00029 0.00000 0.00288 0.00273 1.88667 A41 1.90225 -0.00002 0.00000 0.00082 0.00070 1.90295 A42 2.35122 0.00013 0.00000 0.00008 0.00006 2.35128 A43 2.02967 -0.00011 0.00000 -0.00073 -0.00075 2.02892 A44 1.75752 -0.00005 0.00000 0.08649 0.08144 1.83896 A45 1.78229 0.00136 0.00000 -0.01807 -0.02233 1.75996 D1 1.14679 0.00037 0.00000 -0.00239 -0.00393 1.14286 D2 -0.59990 0.00036 0.00000 0.01924 0.01993 -0.57997 D3 2.94634 0.00033 0.00000 -0.00189 -0.00189 2.94445 D4 -1.82678 0.00019 0.00000 0.00208 0.00049 -1.82629 D5 2.70971 0.00018 0.00000 0.02371 0.02436 2.73407 D6 -0.02724 0.00016 0.00000 0.00258 0.00253 -0.02470 D7 -0.02460 0.00008 0.00000 0.02705 0.02625 0.00165 D8 -2.99304 -0.00001 0.00000 0.02418 0.02382 -2.96922 D9 2.95006 0.00024 0.00000 0.02178 0.02103 2.97108 D10 -0.01839 0.00015 0.00000 0.01891 0.01860 0.00021 D11 -0.93797 -0.00004 0.00000 -0.08286 -0.08271 -1.02068 D12 0.99747 -0.00008 0.00000 -0.07150 -0.07020 0.92728 D13 3.11385 -0.00006 0.00000 -0.08109 -0.08048 3.03337 D14 1.16215 0.00005 0.00000 -0.07067 -0.07100 1.09115 D15 3.09760 0.00000 0.00000 -0.05930 -0.05849 3.03911 D16 -1.06921 0.00003 0.00000 -0.06890 -0.06877 -1.13798 D17 -3.06273 -0.00019 0.00000 -0.08366 -0.08411 3.13634 D18 -1.12729 -0.00023 0.00000 -0.07229 -0.07160 -1.19889 D19 0.98909 -0.00021 0.00000 -0.08189 -0.08189 0.90721 D20 0.64697 -0.00003 0.00000 -0.11034 -0.11041 0.53655 D21 2.81594 -0.00005 0.00000 -0.13078 -0.13135 2.68460 D22 -1.44767 -0.00007 0.00000 -0.13660 -0.13676 -1.58443 D23 -1.12085 -0.00074 0.00000 -0.07359 -0.07343 -1.19427 D24 1.04813 -0.00076 0.00000 -0.09403 -0.09436 0.95377 D25 3.06770 -0.00078 0.00000 -0.09985 -0.09977 2.96793 D26 -2.88631 0.00002 0.00000 -0.08595 -0.08560 -2.97192 D27 -0.71734 0.00000 0.00000 -0.10639 -0.10654 -0.82388 D28 1.30223 -0.00002 0.00000 -0.11221 -0.11195 1.19028 D29 0.57706 -0.00020 0.00000 0.02011 0.01986 0.59692 D30 -2.95450 0.00004 0.00000 0.00232 0.00270 -2.95180 D31 -2.73846 -0.00012 0.00000 0.02362 0.02294 -2.71553 D32 0.01316 0.00013 0.00000 0.00582 0.00577 0.01893 D33 -0.47822 0.00017 0.00000 -0.11300 -0.11237 -0.59059 D34 1.63184 0.00007 0.00000 -0.10377 -0.10351 1.52833 D35 -2.64110 0.00053 0.00000 -0.08038 -0.07918 -2.72028 D36 3.03909 -0.00010 0.00000 -0.09321 -0.09309 2.94600 D37 -1.13403 -0.00020 0.00000 -0.08398 -0.08424 -1.21827 D38 0.87622 0.00027 0.00000 -0.06059 -0.05991 0.81631 D39 1.79623 0.00080 0.00000 0.07876 0.08044 1.87667 D40 -0.02411 0.00012 0.00000 0.02850 0.02882 0.00471 D41 -2.70532 0.00017 0.00000 0.06527 0.06550 -2.63982 D42 -1.86097 0.00130 0.00000 0.12193 0.12371 -1.73726 D43 2.60187 0.00063 0.00000 0.07167 0.07209 2.67397 D44 -0.07933 0.00068 0.00000 0.10843 0.10877 0.02944 D45 0.01616 -0.00019 0.00000 -0.02915 -0.02927 -0.01311 D46 -3.13665 -0.00012 0.00000 -0.00936 -0.00886 3.13767 D47 -2.65345 -0.00006 0.00000 -0.03340 -0.03499 -2.68844 D48 0.47693 0.00001 0.00000 -0.01360 -0.01458 0.46235 D49 1.20259 -0.00114 0.00000 0.05592 0.05684 1.25943 D50 -2.51244 -0.00096 0.00000 0.08501 0.08603 -2.42641 D51 -0.11303 -0.00005 0.00000 0.14874 0.14818 0.03515 D52 -2.28513 0.00005 0.00000 0.16991 0.17008 -2.11505 D53 1.96307 0.00015 0.00000 0.17802 0.17772 2.14079 D54 -2.20974 0.00011 0.00000 0.14233 0.14213 -2.06761 D55 1.90135 0.00021 0.00000 0.16350 0.16402 2.06537 D56 -0.13364 0.00031 0.00000 0.17160 0.17166 0.03803 D57 2.04809 -0.00010 0.00000 0.12236 0.12119 2.16928 D58 -0.12401 0.00001 0.00000 0.14353 0.14309 0.01908 D59 -2.15899 0.00010 0.00000 0.15163 0.15073 -2.00827 D60 0.50530 0.00025 0.00000 0.07427 0.07314 0.57844 D61 -1.69290 0.00052 0.00000 0.09612 0.09724 -1.59566 D62 2.53298 0.00048 0.00000 0.08504 0.08513 2.61811 D63 -1.91384 -0.00098 0.00000 -0.06023 -0.05962 -1.97346 D64 1.23550 -0.00072 0.00000 -0.05268 -0.05205 1.18345 D65 0.02460 -0.00001 0.00000 -0.01906 -0.01945 0.00515 D66 -3.10925 0.00025 0.00000 -0.01151 -0.01188 -3.12112 D67 2.73403 -0.00003 0.00000 -0.05017 -0.05003 2.68399 D68 -0.39982 0.00023 0.00000 -0.04262 -0.04246 -0.44228 D69 -0.01432 -0.00012 0.00000 0.00038 0.00091 -0.01341 D70 3.12115 -0.00032 0.00000 -0.00557 -0.00504 3.11611 D71 -0.00070 0.00018 0.00000 0.01719 0.01705 0.01635 D72 -3.13340 0.00013 0.00000 0.00149 0.00088 -3.13253 D73 0.47963 -0.00058 0.00000 -0.16935 -0.17060 0.30902 Item Value Threshold Converged? Maximum Force 0.001897 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.313005 0.001800 NO RMS Displacement 0.078738 0.001200 NO Predicted change in Energy=-1.854939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760496 0.983221 1.387853 2 6 0 1.352960 1.326717 0.172022 3 6 0 0.574634 -0.368560 1.667776 4 6 0 0.994365 -1.303420 0.715044 5 6 0 -0.443879 -0.799988 -0.790984 6 6 0 2.203452 -1.027738 -0.106927 7 6 0 -0.258549 0.581319 -1.062122 8 6 0 2.387610 0.444275 -0.432256 9 6 0 -1.410913 1.293751 -0.447534 10 8 0 -2.254973 0.354612 0.178960 11 6 0 -1.707093 -0.927599 -0.020480 12 8 0 -2.331158 -1.861637 0.457247 13 8 0 -1.768948 2.459275 -0.386138 14 1 0 0.305304 1.754314 2.028327 15 1 0 1.350852 2.373296 -0.171545 16 1 0 -0.029722 -0.682484 2.532560 17 1 0 0.701584 -2.361266 0.822809 18 1 0 -0.045722 -1.607330 -1.421484 19 1 0 3.099465 -1.401635 0.461318 20 1 0 2.146633 -1.608479 -1.061655 21 1 0 0.265328 1.007638 -1.920735 22 1 0 2.400483 0.583197 -1.546680 23 1 0 3.392738 0.786542 -0.059075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395438 0.000000 3 C 1.392916 2.391032 0.000000 4 C 2.395014 2.709443 1.399227 0.000000 5 C 3.062301 2.945995 2.696108 2.142454 0.000000 6 C 2.891444 2.518850 2.497426 1.487793 2.743750 7 C 2.683720 2.162335 3.008124 2.877560 1.419815 8 C 2.500153 1.488072 2.890972 2.512343 3.113552 9 C 2.860086 2.832655 3.343682 3.725888 2.331706 10 O 3.309022 3.736606 3.278144 3.687093 2.356683 11 C 3.423979 3.805644 2.892925 2.824909 1.485150 12 O 4.303204 4.880541 3.484004 3.381888 2.499400 13 O 3.424013 3.367572 4.208038 4.796495 3.541539 14 H 1.100904 2.174004 2.170052 3.398419 3.877402 15 H 2.170841 1.101531 3.391665 3.798863 3.697904 16 H 2.170109 3.394236 1.100748 2.176621 3.351310 17 H 3.392394 3.801188 2.168171 1.102893 2.520714 18 H 3.905549 3.619973 3.385693 2.395599 1.099026 19 H 3.466523 3.252364 2.982877 2.122609 3.805985 20 H 3.826013 3.281349 3.385023 2.139496 2.727210 21 H 3.345525 2.379997 3.855775 3.580476 2.246514 22 H 3.385419 2.145708 3.817367 3.263722 3.251872 23 H 3.010146 2.122707 3.501140 3.274048 4.215732 6 7 8 9 10 6 C 0.000000 7 C 3.092396 0.000000 8 C 1.518741 2.723540 0.000000 9 C 4.309171 1.487690 3.892380 0.000000 10 O 4.676556 2.361650 4.683504 1.409579 0.000000 11 C 3.912782 2.336693 4.337994 2.281336 1.408551 12 O 4.645037 3.545733 5.326839 3.409098 2.234951 13 O 5.293125 2.502993 4.619451 1.220821 2.232748 14 H 3.987742 3.353315 3.479465 3.047524 3.454612 15 H 3.506870 2.567971 2.205439 2.978075 4.147278 16 H 3.474645 3.817238 3.987884 3.833295 3.400992 17 H 2.213213 3.624034 3.505557 4.408578 4.065927 18 H 2.668852 2.228143 3.332980 3.350909 3.360272 19 H 1.124963 4.186793 2.170851 5.332413 5.642175 20 H 1.118926 3.252709 2.160558 4.632086 4.976645 21 H 3.344993 1.092433 2.652739 2.249881 3.344709 22 H 2.169521 2.702823 1.123123 4.029857 4.970247 23 H 2.169862 3.792112 1.125474 4.845949 5.669203 11 12 13 14 15 11 C 0.000000 12 O 1.220699 0.000000 13 O 3.407117 4.438204 0.000000 14 H 3.929378 4.742818 3.260235 0.000000 15 H 4.502194 5.646878 3.128353 2.513115 0.000000 16 H 3.064583 3.315710 4.627565 2.510872 4.307663 17 H 2.927159 3.095285 5.550017 4.306774 4.881225 18 H 2.277059 2.969430 4.536377 4.829603 4.399789 19 H 4.853848 5.450072 6.271064 4.496984 4.208119 20 H 4.049550 4.735163 5.686363 4.924110 4.156934 21 H 3.353589 4.541946 2.932663 4.019230 2.470434 22 H 4.635081 5.690462 4.717062 4.306039 2.489413 23 H 5.380339 6.327908 5.435807 3.850465 2.588385 16 17 18 19 20 16 H 0.000000 17 H 2.505267 0.000000 18 H 4.060795 2.482687 0.000000 19 H 3.820868 2.607949 3.671438 0.000000 20 H 4.302601 2.491197 2.221689 1.808347 0.000000 21 H 4.772358 4.366562 2.680310 4.417138 3.334876 22 H 4.914066 4.143742 3.286031 2.908640 2.259011 23 H 4.537382 4.234232 4.405654 2.268245 2.879942 21 22 23 21 H 0.000000 22 H 2.208835 0.000000 23 H 3.646279 1.799691 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855453 0.723892 1.418159 2 6 0 1.353454 1.341283 0.270087 3 6 0 0.802440 -0.667783 1.443573 4 6 0 1.253244 -1.365884 0.317844 5 6 0 -0.297751 -0.731337 -1.017025 6 6 0 2.390570 -0.829137 -0.477089 7 6 0 -0.247394 0.687540 -1.028219 8 6 0 2.429118 0.688382 -0.524283 9 6 0 -1.424844 1.161057 -0.251937 10 8 0 -2.151108 0.046266 0.213567 11 6 0 -1.504430 -1.118871 -0.242808 12 8 0 -2.019791 -2.180220 0.070317 13 8 0 -1.879466 2.255665 0.040568 14 1 0 0.367829 1.316255 2.207665 15 1 0 1.242813 2.428357 0.130797 16 1 0 0.272267 -1.192386 2.253112 17 1 0 1.059542 -2.448347 0.233428 18 1 0 0.136790 -1.366423 -1.801690 19 1 0 3.343350 -1.214895 -0.019986 20 1 0 2.336304 -1.225797 -1.521938 21 1 0 0.193233 1.313286 -1.807770 22 1 0 2.373426 1.031817 -1.592157 23 1 0 3.418208 1.049593 -0.126892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2623587 0.8594930 0.6511250 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 468.9190956804 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999579 0.023449 0.000973 0.017081 Ang= 3.33 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) = -0.509024821255E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 0.000345237 0.000892477 0.000576325 2 6 -0.003919228 -0.001340090 -0.001594466 3 6 0.000944526 -0.002758261 -0.000138025 4 6 -0.006014834 0.000001920 0.002695880 5 6 0.011380412 0.006750215 -0.003405858 6 6 -0.001290745 -0.000216097 -0.000125000 7 6 -0.001146242 -0.003711898 0.002901436 8 6 0.002340533 0.002361599 -0.001399031 9 6 -0.000964487 0.000132354 -0.001116336 10 8 -0.000167545 -0.000256728 -0.000263694 11 6 0.000654577 -0.000393686 0.000614800 12 8 -0.000431363 -0.000084526 -0.000322306 13 8 0.000217921 0.000275898 0.000200786 14 1 0.000342352 -0.000018267 0.000038198 15 1 -0.000306173 0.000741571 0.000566527 16 1 0.000299756 -0.000053860 -0.000037986 17 1 0.001027844 -0.000147653 0.000611845 18 1 -0.004524229 0.001232178 0.002990228 19 1 0.000107311 -0.000325982 -0.000167993 20 1 0.001419797 -0.002891794 -0.001714725 21 1 -0.001061545 -0.000818055 -0.001081598 22 1 0.000550226 0.000584551 -0.000325374 23 1 0.000195899 0.000044133 0.000496370 ------------------------------------------------------------------- Cartesian Forces: Max 0.011380412 RMS 0.002260717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005739389 RMS 0.001190462 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 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06399 -0.00008 0.00137 0.00925 0.01040 Eigenvalues --- 0.01173 0.01329 0.01733 0.01857 0.02120 Eigenvalues --- 0.02193 0.02427 0.02797 0.02865 0.03509 Eigenvalues --- 0.03593 0.03820 0.03955 0.04159 0.04376 Eigenvalues --- 0.04935 0.05025 0.06109 0.06328 0.06544 Eigenvalues --- 0.07718 0.08096 0.08430 0.10264 0.10667 Eigenvalues --- 0.11028 0.11250 0.12191 0.12781 0.16279 Eigenvalues --- 0.16520 0.17779 0.18325 0.22397 0.27699 Eigenvalues --- 0.30358 0.31276 0.31602 0.32473 0.33619 Eigenvalues --- 0.34526 0.35193 0.35431 0.35882 0.36525 Eigenvalues --- 0.37229 0.37508 0.39196 0.41381 0.42461 Eigenvalues --- 0.43517 0.46355 0.52259 0.56216 0.64221 Eigenvalues --- 0.71400 1.17528 1.18549 Eigenvectors required to have negative eigenvalues: R4 D41 D50 D67 A45 1 -0.66956 0.20497 -0.16416 -0.16212 -0.15694 D68 D43 D33 D35 D31 1 -0.15369 -0.14876 -0.14393 -0.14284 0.14011 RFO step: Lambda0=1.131078408D-04 Lambda=-1.53051927D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04916998 RMS(Int)= 0.00115859 Iteration 2 RMS(Cart)= 0.00146610 RMS(Int)= 0.00039954 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00039954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63700 0.00114 0.00000 -0.00801 -0.00792 2.62908 R2 2.63223 0.00173 0.00000 0.01364 0.01357 2.64580 R3 2.08041 -0.00013 0.00000 -0.00042 -0.00042 2.07999 R4 4.08622 -0.00247 0.00000 0.00231 0.00245 4.08867 R5 2.81205 0.00165 0.00000 0.00640 0.00606 2.81811 R6 2.08159 0.00053 0.00000 0.00119 0.00119 2.08279 R7 2.64416 -0.00185 0.00000 -0.01824 -0.01841 2.62575 R8 2.08011 -0.00018 0.00000 -0.00029 -0.00029 2.07982 R9 2.81152 0.00417 0.00000 0.00988 0.00970 2.82122 R10 2.08417 -0.00007 0.00000 -0.00121 -0.00121 2.08296 R11 2.68306 -0.00574 0.00000 -0.03254 -0.03180 2.65126 R12 2.80653 0.00052 0.00000 0.00571 0.00582 2.81235 R13 2.07686 -0.00359 0.00000 -0.01640 -0.01577 2.06109 R14 2.87000 0.00356 0.00000 0.01261 0.01198 2.88198 R15 2.12587 0.00011 0.00000 0.00123 0.00123 2.12711 R16 2.11446 0.00181 0.00000 0.01140 0.01099 2.12546 R17 2.81133 0.00031 0.00000 0.00621 0.00610 2.81743 R18 2.06440 0.00002 0.00000 0.00191 0.00191 2.06631 R19 2.12239 0.00040 0.00000 -0.00117 -0.00117 2.12123 R20 2.12684 0.00035 0.00000 0.00132 0.00132 2.12816 R21 2.66372 -0.00073 0.00000 -0.00162 -0.00169 2.66203 R22 2.30702 0.00021 0.00000 -0.00092 -0.00092 2.30610 R23 2.66178 -0.00059 0.00000 0.00226 0.00232 2.66410 R24 2.30679 0.00016 0.00000 -0.00044 -0.00044 2.30635 R25 4.19838 -0.00161 0.00000 -0.19760 -0.19742 4.00097 A1 2.06081 0.00092 0.00000 0.00569 0.00558 2.06639 A2 2.10601 -0.00044 0.00000 0.00039 0.00049 2.10650 A3 2.10325 -0.00046 0.00000 -0.00574 -0.00577 2.09748 A4 1.66696 -0.00002 0.00000 0.01438 0.01404 1.68100 A5 2.09792 -0.00036 0.00000 -0.00552 -0.00528 2.09263 A6 2.09997 -0.00013 0.00000 -0.00590 -0.00598 2.09399 A7 1.65288 0.00047 0.00000 0.01031 0.00992 1.66279 A8 1.71942 0.00014 0.00000 -0.01273 -0.01203 1.70739 A9 2.02428 0.00027 0.00000 0.00686 0.00666 2.03094 A10 2.06183 0.00034 0.00000 0.00307 0.00269 2.06451 A11 2.10356 -0.00003 0.00000 -0.00631 -0.00615 2.09741 A12 2.10492 -0.00031 0.00000 0.00329 0.00344 2.10837 A13 2.08997 -0.00077 0.00000 0.00293 0.00291 2.09288 A14 2.08825 0.00045 0.00000 0.00705 0.00714 2.09540 A15 2.03471 -0.00006 0.00000 -0.00527 -0.00540 2.02931 A16 1.86889 -0.00025 0.00000 0.00155 0.00106 1.86995 A17 2.16256 0.00373 0.00000 0.04574 0.04700 2.20956 A18 2.14439 -0.00392 0.00000 -0.03048 -0.03187 2.11252 A19 1.97848 0.00048 0.00000 0.00322 0.00328 1.98176 A20 1.88244 -0.00064 0.00000 -0.00626 -0.00659 1.87585 A21 1.91130 0.00030 0.00000 0.00857 0.00887 1.92017 A22 1.91109 0.00003 0.00000 -0.00587 -0.00534 1.90575 A23 1.90332 0.00035 0.00000 0.01595 0.01467 1.91799 A24 1.87438 -0.00060 0.00000 -0.01714 -0.01668 1.85770 A25 1.90039 -0.00204 0.00000 -0.02958 -0.02991 1.87047 A26 1.74814 0.00005 0.00000 0.01637 0.01621 1.76435 A27 1.52745 0.00203 0.00000 0.02833 0.02867 1.55612 A28 1.86074 0.00125 0.00000 0.00776 0.00788 1.86862 A29 2.20477 -0.00056 0.00000 -0.00680 -0.00656 2.19821 A30 2.10513 -0.00087 0.00000 -0.00975 -0.01014 2.09500 A31 1.98610 -0.00108 0.00000 -0.00172 -0.00220 1.98390 A32 1.91511 0.00031 0.00000 0.00551 0.00564 1.92076 A33 1.88174 0.00016 0.00000 -0.00768 -0.00760 1.87414 A34 1.91116 0.00064 0.00000 0.00773 0.00755 1.91870 A35 1.90924 0.00025 0.00000 -0.00612 -0.00572 1.90351 A36 1.85580 -0.00024 0.00000 0.00223 0.00220 1.85800 A37 1.90539 -0.00035 0.00000 -0.00466 -0.00480 1.90059 A38 2.35341 0.00001 0.00000 -0.00083 -0.00079 2.35262 A39 2.02429 0.00034 0.00000 0.00564 0.00568 2.02997 A40 1.88667 -0.00111 0.00000 -0.00283 -0.00279 1.88388 A41 1.90295 0.00047 0.00000 -0.00164 -0.00149 1.90146 A42 2.35128 -0.00008 0.00000 0.00165 0.00149 2.35277 A43 2.02892 -0.00039 0.00000 0.00014 -0.00003 2.02889 A44 1.83896 0.00096 0.00000 0.04203 0.04298 1.88194 A45 1.75996 -0.00338 0.00000 0.01311 0.01245 1.77241 D1 1.14286 -0.00015 0.00000 0.01948 0.01862 1.16148 D2 -0.57997 -0.00062 0.00000 -0.00026 -0.00042 -0.58039 D3 2.94445 -0.00003 0.00000 0.01200 0.01168 2.95612 D4 -1.82629 -0.00028 0.00000 0.01785 0.01723 -1.80906 D5 2.73407 -0.00075 0.00000 -0.00189 -0.00181 2.73225 D6 -0.02470 -0.00016 0.00000 0.01037 0.01028 -0.01442 D7 0.00165 -0.00044 0.00000 -0.00166 -0.00195 -0.00030 D8 -2.96922 -0.00039 0.00000 -0.00231 -0.00220 -2.97142 D9 2.97108 -0.00030 0.00000 0.00060 0.00007 2.97116 D10 0.00021 -0.00026 0.00000 -0.00005 -0.00017 0.00003 D11 -1.02068 -0.00007 0.00000 -0.06739 -0.06737 -1.08805 D12 0.92728 0.00067 0.00000 -0.06133 -0.06171 0.86556 D13 3.03337 0.00015 0.00000 -0.06516 -0.06505 2.96832 D14 1.09115 -0.00036 0.00000 -0.06912 -0.06873 1.02242 D15 3.03911 0.00037 0.00000 -0.06306 -0.06308 2.97603 D16 -1.13798 -0.00014 0.00000 -0.06689 -0.06641 -1.20440 D17 3.13634 0.00004 0.00000 -0.06207 -0.06193 3.07441 D18 -1.19889 0.00077 0.00000 -0.05601 -0.05628 -1.25517 D19 0.90721 0.00026 0.00000 -0.05984 -0.05962 0.84759 D20 0.53655 0.00025 0.00000 0.01460 0.01489 0.55145 D21 2.68460 0.00055 0.00000 0.02766 0.02751 2.71211 D22 -1.58443 0.00052 0.00000 0.02898 0.02888 -1.55555 D23 -1.19427 0.00005 0.00000 -0.00747 -0.00652 -1.20079 D24 0.95377 0.00036 0.00000 0.00559 0.00610 0.95987 D25 2.96793 0.00032 0.00000 0.00691 0.00747 2.97539 D26 -2.97192 -0.00039 0.00000 0.00030 0.00066 -2.97126 D27 -0.82388 -0.00009 0.00000 0.01335 0.01328 -0.81060 D28 1.19028 -0.00012 0.00000 0.01468 0.01465 1.20493 D29 0.59692 0.00043 0.00000 -0.01288 -0.01255 0.58437 D30 -2.95180 -0.00061 0.00000 -0.00108 -0.00062 -2.95243 D31 -2.71553 0.00041 0.00000 -0.01320 -0.01328 -2.72880 D32 0.01893 -0.00063 0.00000 -0.00140 -0.00135 0.01758 D33 -0.59059 -0.00018 0.00000 0.02910 0.02884 -0.56175 D34 1.52833 -0.00028 0.00000 0.01935 0.01958 1.54791 D35 -2.72028 -0.00118 0.00000 0.00007 0.00082 -2.71946 D36 2.94600 0.00071 0.00000 0.01492 0.01459 2.96059 D37 -1.21827 0.00061 0.00000 0.00516 0.00533 -1.21294 D38 0.81631 -0.00029 0.00000 -0.01411 -0.01344 0.80288 D39 1.87667 -0.00003 0.00000 0.02737 0.02685 1.90351 D40 0.00471 0.00021 0.00000 0.01765 0.01761 0.02232 D41 -2.63982 0.00073 0.00000 0.03768 0.03750 -2.60232 D42 -1.73726 -0.00225 0.00000 0.05073 0.05074 -1.68652 D43 2.67397 -0.00201 0.00000 0.04100 0.04150 2.71547 D44 0.02944 -0.00149 0.00000 0.06104 0.06139 0.09083 D45 -0.01311 0.00001 0.00000 -0.00539 -0.00530 -0.01842 D46 3.13767 -0.00025 0.00000 -0.02711 -0.02730 3.11037 D47 -2.68844 -0.00034 0.00000 -0.05378 -0.05323 -2.74167 D48 0.46235 -0.00060 0.00000 -0.07550 -0.07522 0.38712 D49 1.25943 0.00242 0.00000 0.05320 0.05278 1.31221 D50 -2.42641 0.00128 0.00000 0.09307 0.09233 -2.33408 D51 0.03515 -0.00036 0.00000 -0.02943 -0.02955 0.00560 D52 -2.11505 -0.00049 0.00000 -0.04125 -0.04113 -2.15618 D53 2.14079 -0.00070 0.00000 -0.04485 -0.04477 2.09602 D54 -2.06761 0.00011 0.00000 -0.01941 -0.01955 -2.08716 D55 2.06537 -0.00002 0.00000 -0.03124 -0.03113 2.03425 D56 0.03803 -0.00023 0.00000 -0.03483 -0.03477 0.00325 D57 2.16928 0.00060 0.00000 -0.00460 -0.00478 2.16450 D58 0.01908 0.00048 0.00000 -0.01642 -0.01636 0.00272 D59 -2.00827 0.00027 0.00000 -0.02001 -0.02000 -2.02827 D60 0.57844 0.00141 0.00000 0.06375 0.06467 0.64311 D61 -1.59566 0.00037 0.00000 0.04338 0.04434 -1.55132 D62 2.61811 0.00048 0.00000 0.05134 0.05226 2.67037 D63 -1.97346 0.00144 0.00000 -0.00121 -0.00087 -1.97433 D64 1.18345 0.00131 0.00000 -0.01471 -0.01456 1.16888 D65 0.00515 -0.00036 0.00000 -0.02443 -0.02446 -0.01930 D66 -3.12112 -0.00050 0.00000 -0.03793 -0.03815 3.12391 D67 2.68399 -0.00079 0.00000 -0.04247 -0.04214 2.64186 D68 -0.44228 -0.00093 0.00000 -0.05597 -0.05583 -0.49811 D69 -0.01341 0.00038 0.00000 0.02119 0.02108 0.00768 D70 3.11611 0.00049 0.00000 0.03179 0.03188 -3.13520 D71 0.01635 -0.00025 0.00000 -0.01004 -0.01015 0.00620 D72 -3.13253 -0.00004 0.00000 0.00717 0.00727 -3.12526 D73 0.30902 0.00213 0.00000 -0.03880 -0.03976 0.26927 Item Value Threshold Converged? Maximum Force 0.005739 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.175688 0.001800 NO RMS Displacement 0.049302 0.001200 NO Predicted change in Energy=-8.257629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778217 1.009577 1.378972 2 6 0 1.359239 1.327093 0.155385 3 6 0 0.578824 -0.340673 1.690956 4 6 0 0.971393 -1.296154 0.761649 5 6 0 -0.403292 -0.756622 -0.841386 6 6 0 2.167530 -1.051673 -0.097599 7 6 0 -0.274862 0.620911 -1.074379 8 6 0 2.381274 0.418980 -0.440175 9 6 0 -1.436347 1.285889 -0.417422 10 8 0 -2.251614 0.300804 0.173625 11 6 0 -1.658844 -0.955367 -0.067486 12 8 0 -2.255948 -1.926514 0.368269 13 8 0 -1.808110 2.441556 -0.293168 14 1 0 0.337980 1.794666 2.012477 15 1 0 1.369710 2.372159 -0.194604 16 1 0 -0.018991 -0.622648 2.570962 17 1 0 0.670743 -2.348654 0.891322 18 1 0 0.017496 -1.560505 -1.446610 19 1 0 3.067447 -1.436708 0.458196 20 1 0 2.093445 -1.657801 -1.042145 21 1 0 0.200726 1.083317 -1.943643 22 1 0 2.411661 0.551881 -1.554370 23 1 0 3.387268 0.744505 -0.052523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391247 0.000000 3 C 1.400095 2.397596 0.000000 4 C 2.394745 2.720185 1.389484 0.000000 5 C 3.073339 2.905502 2.747785 2.179582 0.000000 6 C 2.891229 2.525047 2.495684 1.492925 2.692472 7 C 2.697957 2.163631 3.049673 2.932454 1.402989 8 C 2.495574 1.491280 2.892683 2.524645 3.049069 9 C 2.864904 2.853963 3.339443 3.722145 2.327831 10 O 3.336929 3.753912 3.274930 3.644698 2.358959 11 C 3.448552 3.790530 2.911550 2.778803 1.488231 12 O 4.341464 4.868353 3.507182 3.311772 2.502848 13 O 3.396425 3.387525 4.168333 4.775851 3.535873 14 H 1.100683 2.170342 2.172799 3.393959 3.899114 15 H 2.163940 1.102163 3.397101 3.811771 3.653921 16 H 2.172680 3.396472 1.100593 2.169813 3.436533 17 H 3.395154 3.811397 2.163296 1.102253 2.586580 18 H 3.894603 3.564391 3.412829 2.419960 1.090682 19 H 3.474581 3.263168 2.985672 2.122565 3.767952 20 H 3.834911 3.298899 3.390980 2.154869 2.661978 21 H 3.373233 2.409875 3.921864 3.684347 2.228269 22 H 3.388528 2.152164 3.832504 3.294473 3.185042 23 H 2.987740 2.120268 3.479179 3.265520 4.152594 6 7 8 9 10 6 C 0.000000 7 C 3.117196 0.000000 8 C 1.525078 2.738256 0.000000 9 C 4.307483 1.490918 3.914878 0.000000 10 O 4.629427 2.359562 4.674865 1.408683 0.000000 11 C 3.827704 2.326777 4.283722 2.279295 1.409779 12 O 4.533161 3.534871 5.259159 3.407138 2.235811 13 O 5.295905 2.505173 4.654392 1.220333 2.235488 14 H 3.987646 3.358863 3.476070 3.051475 3.509843 15 H 3.516895 2.558416 2.213249 3.017215 4.188089 16 H 3.476516 3.860107 3.989136 3.818619 3.403615 17 H 2.213707 3.684625 3.515480 4.400288 4.009350 18 H 2.588704 2.232174 3.243257 3.357804 3.352386 19 H 1.125616 4.213503 2.172897 5.335110 5.602887 20 H 1.124743 3.286707 2.181338 4.638429 4.918716 21 H 3.440113 1.093445 2.730668 2.247308 3.333034 22 H 2.180176 2.729938 1.122504 4.079042 4.979472 23 H 2.171646 3.804032 1.126173 4.867597 5.660830 11 12 13 14 15 11 C 0.000000 12 O 1.220468 0.000000 13 O 3.407682 4.440506 0.000000 14 H 3.984499 4.824838 3.215613 0.000000 15 H 4.501191 5.651621 3.180106 2.503832 0.000000 16 H 3.124296 3.399397 4.559993 2.506539 4.306474 17 H 2.878808 3.002883 5.522123 4.305208 4.894269 18 H 2.253507 2.931945 4.547500 4.829614 4.343023 19 H 4.779734 5.346638 6.275073 4.506391 4.220891 20 H 3.939930 4.580251 5.708575 4.932738 4.181232 21 H 3.336794 4.520981 2.933309 4.021908 2.467139 22 H 4.588206 5.623661 4.792491 4.308952 2.499607 23 H 5.324756 6.257579 5.470817 3.829520 2.596148 16 17 18 19 20 16 H 0.000000 17 H 2.505199 0.000000 18 H 4.125748 2.552222 0.000000 19 H 3.827869 2.600661 3.598029 0.000000 20 H 4.311435 2.497930 2.117220 1.802384 0.000000 21 H 4.831175 4.476200 2.696370 4.509706 3.450915 22 H 4.930107 4.174364 3.194654 2.904301 2.290488 23 H 4.511583 4.223504 4.314152 2.262920 2.902483 21 22 23 21 H 0.000000 22 H 2.306988 0.000000 23 H 3.720911 1.801237 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869615 0.813286 1.384734 2 6 0 1.345155 1.370367 0.201903 3 6 0 0.816799 -0.581881 1.489551 4 6 0 1.242088 -1.340214 0.405703 5 6 0 -0.269223 -0.706806 -1.031416 6 6 0 2.357263 -0.847462 -0.455925 7 6 0 -0.284846 0.695959 -1.050922 8 6 0 2.411217 0.672184 -0.572673 9 6 0 -1.463019 1.131564 -0.247807 10 8 0 -2.145818 -0.009762 0.216466 11 6 0 -1.452771 -1.147705 -0.244236 12 8 0 -1.929208 -2.229512 0.059485 13 8 0 -1.933852 2.210974 0.072200 14 1 0 0.395561 1.444115 2.152087 15 1 0 1.236678 2.451986 0.019978 16 1 0 0.301000 -1.053605 2.339687 17 1 0 1.049906 -2.425319 0.381739 18 1 0 0.188935 -1.362387 -1.772963 19 1 0 3.320554 -1.218524 -0.007156 20 1 0 2.285028 -1.307626 -1.479682 21 1 0 0.093145 1.330975 -1.856839 22 1 0 2.363324 0.974991 -1.652502 23 1 0 3.403210 1.036037 -0.183024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2520424 0.8655434 0.6562530 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 469.0189017472 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.009994 -0.002303 -0.008282 Ang= 1.51 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) = -0.510239215689E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 -0.000226402 0.000126976 -0.000565641 2 6 0.001734351 -0.000389636 0.001853054 3 6 -0.000416974 0.000214219 -0.000784398 4 6 0.005126088 -0.000216011 0.000000893 5 6 -0.004344785 -0.000576458 0.001472620 6 6 -0.000543631 0.000464886 -0.000106971 7 6 -0.001084141 0.001184460 -0.003457849 8 6 -0.000814284 -0.000865966 0.000072206 9 6 -0.000093001 -0.000287553 0.000564196 10 8 0.000008141 0.000173098 0.000315882 11 6 -0.000398166 -0.000009773 -0.000385706 12 8 -0.000162946 -0.000125315 0.000237084 13 8 -0.000330997 -0.000062244 -0.000480569 14 1 -0.000093108 0.000007638 0.000063328 15 1 0.000203193 -0.000023844 -0.000105159 16 1 -0.000134106 0.000067932 0.000020755 17 1 -0.000390891 0.000109527 -0.000596418 18 1 -0.000492947 -0.000915863 -0.000823096 19 1 0.000110243 0.000211493 0.000033300 20 1 0.000938945 0.000660810 0.001328934 21 1 0.001824286 0.000473023 0.001206526 22 1 -0.000302760 -0.000107053 0.000142366 23 1 -0.000116108 -0.000114347 -0.000005335 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126088 RMS 0.001103038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003408099 RMS 0.000693580 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 3 4 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06543 0.00067 0.00389 0.00931 0.01006 Eigenvalues --- 0.01173 0.01334 0.01736 0.01924 0.02120 Eigenvalues --- 0.02196 0.02429 0.02796 0.02866 0.03512 Eigenvalues --- 0.03601 0.03823 0.03955 0.04167 0.04388 Eigenvalues --- 0.04938 0.05012 0.06154 0.06320 0.06549 Eigenvalues --- 0.07722 0.08144 0.08428 0.10262 0.10740 Eigenvalues --- 0.11054 0.11274 0.12239 0.12811 0.16315 Eigenvalues --- 0.16515 0.17772 0.18331 0.22398 0.27753 Eigenvalues --- 0.30374 0.31270 0.31601 0.32480 0.33622 Eigenvalues --- 0.34534 0.35194 0.35430 0.35883 0.36527 Eigenvalues --- 0.37239 0.37525 0.39195 0.41377 0.42475 Eigenvalues --- 0.43713 0.46391 0.52268 0.56235 0.64315 Eigenvalues --- 0.71400 1.17528 1.18551 Eigenvectors required to have negative eigenvalues: R4 D41 D43 D50 A45 1 0.65897 -0.19254 0.16472 0.16450 0.16402 D33 D35 D67 D31 D34 1 0.15681 0.15253 0.14968 -0.14406 0.14126 RFO step: Lambda0=7.669490677D-05 Lambda=-9.44839408D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05886611 RMS(Int)= 0.00168853 Iteration 2 RMS(Cart)= 0.00228782 RMS(Int)= 0.00053339 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00053338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62908 -0.00074 0.00000 0.00161 0.00164 2.63072 R2 2.64580 0.00005 0.00000 -0.00348 -0.00332 2.64248 R3 2.07999 0.00008 0.00000 -0.00005 -0.00005 2.07994 R4 4.08867 0.00229 0.00000 0.00154 0.00125 4.08992 R5 2.81811 -0.00031 0.00000 -0.00037 -0.00062 2.81749 R6 2.08279 0.00001 0.00000 0.00052 0.00052 2.08330 R7 2.62575 0.00029 0.00000 0.00436 0.00447 2.63022 R8 2.07982 0.00007 0.00000 0.00019 0.00019 2.08001 R9 2.82122 -0.00341 0.00000 -0.00508 -0.00517 2.81605 R10 2.08296 -0.00007 0.00000 0.00003 0.00003 2.08299 R11 2.65126 0.00164 0.00000 0.00637 0.00718 2.65844 R12 2.81235 0.00026 0.00000 0.00181 0.00193 2.81428 R13 2.06109 0.00162 0.00000 0.00394 0.00410 2.06519 R14 2.88198 -0.00168 0.00000 -0.00292 -0.00368 2.87830 R15 2.12711 0.00003 0.00000 0.00081 0.00081 2.12792 R16 2.12546 -0.00091 0.00000 -0.00367 -0.00344 2.12201 R17 2.81743 0.00050 0.00000 -0.00242 -0.00242 2.81501 R18 2.06631 0.00003 0.00000 -0.00111 -0.00111 2.06520 R19 2.12123 -0.00016 0.00000 -0.00053 -0.00053 2.12069 R20 2.12816 -0.00014 0.00000 0.00015 0.00015 2.12831 R21 2.66203 0.00018 0.00000 0.00030 0.00010 2.66212 R22 2.30610 -0.00001 0.00000 0.00047 0.00047 2.30656 R23 2.66410 0.00003 0.00000 -0.00103 -0.00116 2.66294 R24 2.30635 0.00026 0.00000 0.00016 0.00016 2.30651 R25 4.00097 0.00275 0.00000 0.14700 0.14727 4.14823 A1 2.06639 -0.00076 0.00000 -0.00275 -0.00316 2.06323 A2 2.10650 0.00035 0.00000 0.00118 0.00146 2.10796 A3 2.09748 0.00045 0.00000 0.00191 0.00201 2.09948 A4 1.68100 0.00051 0.00000 0.00634 0.00632 1.68732 A5 2.09263 -0.00001 0.00000 -0.00153 -0.00102 2.09161 A6 2.09399 0.00037 0.00000 0.00027 0.00022 2.09421 A7 1.66279 0.00005 0.00000 -0.00202 -0.00341 1.65939 A8 1.70739 -0.00064 0.00000 0.00178 0.00285 1.71024 A9 2.03094 -0.00034 0.00000 -0.00116 -0.00151 2.02942 A10 2.06451 0.00009 0.00000 0.00100 0.00065 2.06517 A11 2.09741 -0.00014 0.00000 0.00089 0.00104 2.09845 A12 2.10837 0.00009 0.00000 -0.00137 -0.00126 2.10711 A13 2.09288 0.00068 0.00000 0.00444 0.00459 2.09747 A14 2.09540 -0.00004 0.00000 -0.00124 -0.00117 2.09423 A15 2.02931 -0.00035 0.00000 -0.00097 -0.00114 2.02817 A16 1.86995 0.00054 0.00000 -0.00117 -0.00163 1.86832 A17 2.20956 -0.00105 0.00000 -0.00369 -0.00296 2.20660 A18 2.11252 0.00064 0.00000 -0.01002 -0.01072 2.10180 A19 1.98176 -0.00002 0.00000 0.00122 0.00116 1.98292 A20 1.87585 0.00004 0.00000 0.00306 0.00288 1.87873 A21 1.92017 -0.00056 0.00000 -0.00590 -0.00543 1.91475 A22 1.90575 -0.00012 0.00000 -0.00311 -0.00267 1.90308 A23 1.91799 0.00036 0.00000 0.00564 0.00453 1.92252 A24 1.85770 0.00032 0.00000 -0.00115 -0.00063 1.85707 A25 1.87047 0.00022 0.00000 0.00451 0.00307 1.87354 A26 1.76435 0.00119 0.00000 -0.02212 -0.02093 1.74342 A27 1.55612 -0.00155 0.00000 -0.00686 -0.00679 1.54934 A28 1.86862 -0.00104 0.00000 -0.00100 -0.00112 1.86750 A29 2.19821 0.00087 0.00000 0.00382 0.00420 2.20241 A30 2.09500 0.00041 0.00000 0.00967 0.00923 2.10423 A31 1.98390 0.00059 0.00000 -0.00097 -0.00140 1.98250 A32 1.92076 -0.00048 0.00000 0.00187 0.00194 1.92269 A33 1.87414 0.00012 0.00000 -0.00135 -0.00115 1.87300 A34 1.91870 0.00006 0.00000 0.00057 0.00030 1.91900 A35 1.90351 -0.00049 0.00000 -0.00098 -0.00045 1.90307 A36 1.85800 0.00019 0.00000 0.00091 0.00084 1.85883 A37 1.90059 0.00056 0.00000 0.00203 0.00212 1.90270 A38 2.35262 -0.00024 0.00000 -0.00102 -0.00106 2.35156 A39 2.02997 -0.00032 0.00000 -0.00102 -0.00106 2.02891 A40 1.88388 0.00022 0.00000 0.00010 0.00005 1.88394 A41 1.90146 -0.00027 0.00000 0.00056 0.00083 1.90229 A42 2.35277 0.00028 0.00000 0.00023 0.00010 2.35287 A43 2.02889 -0.00001 0.00000 -0.00079 -0.00093 2.02797 A44 1.88194 0.00020 0.00000 -0.04814 -0.05008 1.83186 A45 1.77241 0.00131 0.00000 -0.00932 -0.01091 1.76150 D1 1.16148 0.00099 0.00000 -0.00451 -0.00595 1.15553 D2 -0.58039 0.00063 0.00000 -0.00564 -0.00554 -0.58593 D3 2.95612 0.00064 0.00000 0.00157 0.00139 2.95751 D4 -1.80906 0.00064 0.00000 -0.00695 -0.00817 -1.81723 D5 2.73225 0.00028 0.00000 -0.00808 -0.00777 2.72449 D6 -0.01442 0.00029 0.00000 -0.00088 -0.00083 -0.01525 D7 -0.00030 0.00037 0.00000 -0.00179 -0.00230 -0.00260 D8 -2.97142 0.00003 0.00000 -0.00506 -0.00503 -2.97645 D9 2.97116 0.00071 0.00000 0.00058 -0.00014 2.97102 D10 0.00003 0.00036 0.00000 -0.00269 -0.00287 -0.00284 D11 -1.08805 0.00086 0.00000 0.08336 0.08379 -1.00426 D12 0.86556 0.00028 0.00000 0.07466 0.07501 0.94058 D13 2.96832 0.00047 0.00000 0.08088 0.08120 3.04951 D14 1.02242 0.00094 0.00000 0.08253 0.08320 1.10563 D15 2.97603 0.00036 0.00000 0.07383 0.07443 3.05046 D16 -1.20440 0.00055 0.00000 0.08005 0.08061 -1.12378 D17 3.07441 0.00049 0.00000 0.08125 0.08146 -3.12732 D18 -1.25517 -0.00009 0.00000 0.07255 0.07268 -1.18248 D19 0.84759 0.00010 0.00000 0.07877 0.07887 0.92645 D20 0.55145 -0.00019 0.00000 0.02408 0.02444 0.57589 D21 2.71211 -0.00005 0.00000 0.02556 0.02530 2.73741 D22 -1.55555 -0.00002 0.00000 0.02686 0.02667 -1.52888 D23 -1.20079 -0.00081 0.00000 0.01817 0.01929 -1.18150 D24 0.95987 -0.00067 0.00000 0.01965 0.02015 0.98002 D25 2.97539 -0.00064 0.00000 0.02095 0.02152 2.99691 D26 -2.97126 -0.00004 0.00000 0.01744 0.01814 -2.95312 D27 -0.81060 0.00010 0.00000 0.01893 0.01900 -0.79160 D28 1.20493 0.00013 0.00000 0.02023 0.02037 1.22529 D29 0.58437 -0.00061 0.00000 -0.00796 -0.00760 0.57677 D30 -2.95243 0.00016 0.00000 -0.00177 -0.00120 -2.95363 D31 -2.72880 -0.00028 0.00000 -0.00443 -0.00462 -2.73342 D32 0.01758 0.00048 0.00000 0.00176 0.00178 0.01936 D33 -0.56175 0.00060 0.00000 0.02562 0.02555 -0.53619 D34 1.54791 0.00047 0.00000 0.02460 0.02493 1.57284 D35 -2.71946 0.00057 0.00000 0.02185 0.02293 -2.69653 D36 2.96059 -0.00019 0.00000 0.01978 0.01946 2.98004 D37 -1.21294 -0.00032 0.00000 0.01876 0.01884 -1.19411 D38 0.80288 -0.00022 0.00000 0.01601 0.01684 0.81971 D39 1.90351 0.00083 0.00000 -0.04417 -0.04323 1.86028 D40 0.02232 -0.00017 0.00000 -0.02069 -0.02046 0.00187 D41 -2.60232 -0.00063 0.00000 -0.04781 -0.04776 -2.65008 D42 -1.68652 0.00140 0.00000 -0.08105 -0.07994 -1.76646 D43 2.71547 0.00040 0.00000 -0.05756 -0.05716 2.65831 D44 0.09083 -0.00006 0.00000 -0.08469 -0.08447 0.00636 D45 -0.01842 0.00012 0.00000 0.01275 0.01271 -0.00571 D46 3.11037 0.00009 0.00000 0.01267 0.01289 3.12327 D47 -2.74167 0.00011 0.00000 0.04536 0.04455 -2.69712 D48 0.38712 0.00008 0.00000 0.04528 0.04474 0.43186 D49 1.31221 -0.00179 0.00000 -0.06589 -0.06565 1.24657 D50 -2.33408 -0.00125 0.00000 -0.10509 -0.10435 -2.43843 D51 0.00560 -0.00012 0.00000 -0.03103 -0.03127 -0.02567 D52 -2.15618 0.00004 0.00000 -0.03322 -0.03302 -2.18919 D53 2.09602 0.00006 0.00000 -0.03407 -0.03394 2.06207 D54 -2.08716 -0.00008 0.00000 -0.03353 -0.03380 -2.12097 D55 2.03425 0.00008 0.00000 -0.03572 -0.03556 1.99869 D56 0.00325 0.00010 0.00000 -0.03657 -0.03648 -0.03323 D57 2.16450 -0.00060 0.00000 -0.03356 -0.03407 2.13043 D58 0.00272 -0.00044 0.00000 -0.03575 -0.03582 -0.03310 D59 -2.02827 -0.00042 0.00000 -0.03660 -0.03674 -2.06501 D60 0.64311 0.00042 0.00000 -0.06059 -0.06019 0.58293 D61 -1.55132 0.00059 0.00000 -0.06198 -0.06103 -1.61235 D62 2.67037 0.00036 0.00000 -0.06061 -0.05989 2.61048 D63 -1.97433 -0.00022 0.00000 0.02664 0.02733 -1.94700 D64 1.16888 -0.00017 0.00000 0.02941 0.03000 1.19889 D65 -0.01930 0.00017 0.00000 0.02219 0.02186 0.00256 D66 3.12391 0.00021 0.00000 0.02495 0.02454 -3.13474 D67 2.64186 0.00080 0.00000 0.04558 0.04578 2.68763 D68 -0.49811 0.00084 0.00000 0.04835 0.04845 -0.44966 D69 0.00768 -0.00008 0.00000 -0.01410 -0.01381 -0.00614 D70 -3.13520 -0.00011 0.00000 -0.01629 -0.01594 3.13205 D71 0.00620 -0.00002 0.00000 0.00128 0.00110 0.00730 D72 -3.12526 0.00000 0.00000 0.00134 0.00094 -3.12432 D73 0.26927 -0.00026 0.00000 0.10165 0.10018 0.36945 Item Value Threshold Converged? Maximum Force 0.003408 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.261125 0.001800 NO RMS Displacement 0.059108 0.001200 NO Predicted change in Energy=-5.145263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755355 0.973235 1.391100 2 6 0 1.334207 1.321751 0.173950 3 6 0 0.589541 -0.384964 1.679469 4 6 0 1.008539 -1.316730 0.734218 5 6 0 -0.433128 -0.780517 -0.793374 6 6 0 2.191322 -1.031061 -0.126060 7 6 0 -0.264727 0.585341 -1.085131 8 6 0 2.385377 0.449926 -0.424297 9 6 0 -1.419568 1.305625 -0.479693 10 8 0 -2.256052 0.372684 0.164086 11 6 0 -1.693124 -0.907422 -0.009675 12 8 0 -2.312877 -1.839190 0.477628 13 8 0 -1.774602 2.472429 -0.431350 14 1 0 0.294832 1.737787 2.035171 15 1 0 1.322044 2.371874 -0.161403 16 1 0 -0.000641 -0.697746 2.554325 17 1 0 0.734226 -2.378270 0.847726 18 1 0 -0.062582 -1.621074 -1.385395 19 1 0 3.103286 -1.420961 0.407117 20 1 0 2.111769 -1.611433 -1.084073 21 1 0 0.257340 1.000690 -1.950735 22 1 0 2.438501 0.613458 -1.533269 23 1 0 3.375906 0.782595 -0.004031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392116 0.000000 3 C 1.398340 2.394575 0.000000 4 C 2.395733 2.716900 1.391850 0.000000 5 C 3.043035 2.911824 2.705044 2.167825 0.000000 6 C 2.894991 2.521979 2.498615 1.490188 2.719525 7 C 2.706058 2.164295 3.051930 2.923887 1.406787 8 C 2.495293 1.490952 2.889273 2.521689 3.097447 9 C 2.888017 2.830333 3.399498 3.774391 2.328829 10 O 3.306781 3.713594 3.311769 3.719775 2.360011 11 C 3.390294 3.763995 2.887339 2.831941 1.489254 12 O 4.261246 4.835803 3.461680 3.372034 2.503935 13 O 3.459710 3.369739 4.267249 4.843775 3.537269 14 H 1.100659 2.171988 2.172429 3.395870 3.856481 15 H 2.165085 1.102437 3.394926 3.808704 3.663003 16 H 2.171820 3.395051 1.100691 2.171261 3.376534 17 H 3.395333 3.808425 2.164717 1.102269 2.570747 18 H 3.886950 3.611481 3.368474 2.394302 1.092854 19 H 3.494735 3.272075 3.001847 2.122693 3.789139 20 H 3.827120 3.284934 3.385051 2.147126 2.692848 21 H 3.378851 2.403541 3.899843 3.625426 2.233592 22 H 3.393280 2.153077 3.838904 3.303319 3.276716 23 H 2.974898 2.119175 3.458497 3.249093 4.192270 6 7 8 9 10 6 C 0.000000 7 C 3.092693 0.000000 8 C 1.523130 2.734609 0.000000 9 C 4.315516 1.489638 3.900371 0.000000 10 O 4.672667 2.360326 4.679211 1.408736 0.000000 11 C 3.888155 2.329220 4.318387 2.278887 1.409167 12 O 4.615769 3.537724 5.303500 3.406512 2.234709 13 O 5.300585 2.503648 4.625580 1.220581 2.235009 14 H 3.991755 3.373058 3.475334 3.074162 3.445501 15 H 3.512387 2.561799 2.212166 2.958822 4.111627 16 H 3.478543 3.868035 3.985276 3.902834 3.456290 17 H 2.210510 3.676525 3.513265 4.468999 4.120300 18 H 2.648418 2.235909 3.347424 3.350712 3.344738 19 H 1.126045 4.194707 2.169530 5.355082 5.656742 20 H 1.122920 3.236287 2.181597 4.620048 4.957064 21 H 3.346303 1.092859 2.676172 2.251437 3.344249 22 H 2.178481 2.740267 1.122223 4.058794 4.997781 23 H 2.169673 3.802880 1.126251 4.847307 5.649358 11 12 13 14 15 11 C 0.000000 12 O 1.220554 0.000000 13 O 3.407028 4.439148 0.000000 14 H 3.889794 4.692638 3.302421 0.000000 15 H 4.457358 5.599471 3.110016 2.506425 0.000000 16 H 3.079376 3.310891 4.702255 2.507717 4.306651 17 H 2.964888 3.116476 5.608880 4.306393 4.891599 18 H 2.249571 2.929549 4.538500 4.807282 4.399884 19 H 4.841796 5.432745 6.297246 4.529422 4.228668 20 H 4.015865 4.697689 5.675197 4.924248 4.164340 21 H 3.348569 4.535183 2.933145 4.053661 2.493081 22 H 4.658834 5.712686 4.735002 4.311983 2.494098 23 H 5.343337 6.282357 5.437451 3.816249 2.601715 16 17 18 19 20 16 H 0.000000 17 H 2.505329 0.000000 18 H 4.046945 2.488991 0.000000 19 H 3.842904 2.592879 3.643605 0.000000 20 H 4.305235 2.493494 2.195151 1.800842 0.000000 21 H 4.821495 4.413182 2.701039 4.418514 3.318614 22 H 4.937317 4.186182 3.357144 2.888926 2.293179 23 H 4.487502 4.206546 4.416898 2.258102 2.914774 21 22 23 21 H 0.000000 22 H 2.254261 0.000000 23 H 3.682754 1.801639 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837881 0.700466 1.434139 2 6 0 1.298433 1.359809 0.297853 3 6 0 0.845346 -0.697853 1.435714 4 6 0 1.309416 -1.357066 0.301111 5 6 0 -0.273880 -0.702112 -1.026923 6 6 0 2.397663 -0.757043 -0.521296 7 6 0 -0.279856 0.704659 -1.030287 8 6 0 2.403646 0.766014 -0.507657 9 6 0 -1.470212 1.137006 -0.245973 10 8 0 -2.154603 -0.004255 0.216270 11 6 0 -1.461390 -1.141862 -0.243141 12 8 0 -1.940486 -2.223099 0.058762 13 8 0 -1.951994 2.216034 0.059644 14 1 0 0.333366 1.253863 2.240777 15 1 0 1.146645 2.446589 0.191838 16 1 0 0.348726 -1.253803 2.245535 17 1 0 1.164953 -2.444972 0.198204 18 1 0 0.153208 -1.351108 -1.795513 19 1 0 3.378700 -1.131874 -0.115037 20 1 0 2.326618 -1.134198 -1.576596 21 1 0 0.138119 1.349864 -1.807041 22 1 0 2.370446 1.158491 -1.558487 23 1 0 3.373601 1.125607 -0.062324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575065 0.8592823 0.6515715 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 468.6976753831 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.018723 0.000451 -0.005164 Ang= -2.23 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) = -0.514787284388E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 0.000204497 0.000137022 -0.000313109 2 6 0.001082025 0.000314237 0.000803554 3 6 0.000221209 -0.000426543 -0.000004366 4 6 0.000716149 0.000616552 0.001311445 5 6 -0.001510997 -0.000496300 -0.000820023 6 6 0.000092314 -0.000157077 -0.000086457 7 6 -0.000673268 -0.000580842 -0.000579195 8 6 -0.000472153 -0.000128868 0.000000624 9 6 0.000335571 0.000307333 0.000344541 10 8 0.000013373 -0.000008750 -0.000001880 11 6 -0.000250855 0.000051594 -0.000080311 12 8 0.000090816 -0.000015854 0.000012511 13 8 -0.000138150 -0.000110940 -0.000224036 14 1 -0.000047410 -0.000039150 -0.000040568 15 1 -0.000038384 -0.000105078 -0.000081347 16 1 -0.000064503 -0.000016421 -0.000030460 17 1 -0.000143892 -0.000022731 -0.000074577 18 1 -0.000148715 0.000123861 -0.000284720 19 1 -0.000113949 0.000013793 0.000116773 20 1 0.000622909 0.000399497 -0.000125736 21 1 0.000339325 0.000132578 0.000285104 22 1 -0.000129909 0.000001787 -0.000000841 23 1 0.000013997 0.000010304 -0.000126925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510997 RMS 0.000399763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532145 RMS 0.000305268 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 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06858 0.00231 0.00419 0.00924 0.00983 Eigenvalues --- 0.01172 0.01336 0.01716 0.01822 0.02116 Eigenvalues --- 0.02218 0.02423 0.02806 0.02867 0.03515 Eigenvalues --- 0.03614 0.03824 0.03961 0.04169 0.04395 Eigenvalues --- 0.04942 0.05020 0.06172 0.06380 0.06567 Eigenvalues --- 0.07724 0.08228 0.08440 0.10252 0.10781 Eigenvalues --- 0.11049 0.11267 0.12364 0.12824 0.16287 Eigenvalues --- 0.16466 0.17750 0.18284 0.22003 0.27736 Eigenvalues --- 0.30323 0.31250 0.31594 0.32428 0.33607 Eigenvalues --- 0.34532 0.35192 0.35416 0.35880 0.36528 Eigenvalues --- 0.37230 0.37519 0.39186 0.41368 0.42461 Eigenvalues --- 0.43678 0.46377 0.52248 0.56218 0.64265 Eigenvalues --- 0.71375 1.17526 1.18549 Eigenvectors required to have negative eigenvalues: R4 D41 D33 A45 D35 1 -0.64481 0.18950 -0.17904 -0.16598 -0.16395 D34 D43 D31 D48 D50 1 -0.16016 -0.15899 0.15143 0.15087 -0.14908 RFO step: Lambda0=5.267284804D-05 Lambda=-9.81100148D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00771098 RMS(Int)= 0.00004206 Iteration 2 RMS(Cart)= 0.00005188 RMS(Int)= 0.00001328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63072 -0.00012 0.00000 0.00089 0.00090 2.63162 R2 2.64248 0.00007 0.00000 -0.00134 -0.00133 2.64115 R3 2.07994 -0.00003 0.00000 0.00005 0.00005 2.07999 R4 4.08992 0.00153 0.00000 0.00482 0.00483 4.09475 R5 2.81749 -0.00041 0.00000 -0.00062 -0.00061 2.81688 R6 2.08330 -0.00007 0.00000 -0.00027 -0.00027 2.08303 R7 2.63022 -0.00058 0.00000 0.00184 0.00184 2.63205 R8 2.08001 0.00002 0.00000 -0.00009 -0.00009 2.07992 R9 2.81605 0.00003 0.00000 0.00130 0.00129 2.81733 R10 2.08299 0.00005 0.00000 0.00025 0.00025 2.08324 R11 2.65844 0.00019 0.00000 0.00188 0.00188 2.66032 R12 2.81428 0.00002 0.00000 0.00022 0.00022 2.81450 R13 2.06519 0.00000 0.00000 0.00059 0.00059 2.06579 R14 2.87830 -0.00034 0.00000 0.00021 0.00021 2.87851 R15 2.12792 -0.00004 0.00000 -0.00012 -0.00012 2.12780 R16 2.12201 0.00033 0.00000 -0.00083 -0.00084 2.12118 R17 2.81501 0.00002 0.00000 -0.00131 -0.00132 2.81369 R18 2.06520 -0.00001 0.00000 -0.00010 -0.00010 2.06510 R19 2.12069 -0.00001 0.00000 0.00040 0.00040 2.12109 R20 2.12831 -0.00003 0.00000 -0.00033 -0.00033 2.12798 R21 2.66212 0.00007 0.00000 0.00086 0.00087 2.66299 R22 2.30656 -0.00007 0.00000 -0.00004 -0.00004 2.30653 R23 2.66294 0.00000 0.00000 -0.00057 -0.00056 2.66238 R24 2.30651 -0.00003 0.00000 -0.00001 -0.00001 2.30650 R25 4.14823 0.00088 0.00000 0.05626 0.05626 4.20449 A1 2.06323 0.00018 0.00000 0.00093 0.00093 2.06416 A2 2.10796 -0.00007 0.00000 -0.00097 -0.00097 2.10699 A3 2.09948 -0.00009 0.00000 -0.00003 -0.00003 2.09945 A4 1.68732 0.00084 0.00000 0.00133 0.00133 1.68865 A5 2.09161 -0.00005 0.00000 0.00090 0.00088 2.09250 A6 2.09421 -0.00003 0.00000 -0.00085 -0.00086 2.09336 A7 1.65939 -0.00046 0.00000 -0.00668 -0.00668 1.65271 A8 1.71024 -0.00035 0.00000 0.00092 0.00093 1.71117 A9 2.02942 0.00005 0.00000 0.00164 0.00165 2.03107 A10 2.06517 -0.00031 0.00000 -0.00168 -0.00170 2.06347 A11 2.09845 0.00016 0.00000 0.00140 0.00141 2.09986 A12 2.10711 0.00012 0.00000 0.00004 0.00005 2.10716 A13 2.09747 0.00026 0.00000 -0.00399 -0.00404 2.09343 A14 2.09423 -0.00007 0.00000 -0.00069 -0.00069 2.09354 A15 2.02817 -0.00010 0.00000 0.00107 0.00107 2.02924 A16 1.86832 0.00008 0.00000 -0.00099 -0.00100 1.86732 A17 2.20660 -0.00029 0.00000 -0.00435 -0.00436 2.20224 A18 2.10180 0.00033 0.00000 0.00212 0.00211 2.10391 A19 1.98292 -0.00007 0.00000 -0.00006 -0.00010 1.98282 A20 1.87873 -0.00036 0.00000 -0.00304 -0.00303 1.87570 A21 1.91475 0.00076 0.00000 0.00425 0.00426 1.91901 A22 1.90308 0.00023 0.00000 0.00106 0.00108 1.90416 A23 1.92252 -0.00065 0.00000 -0.00383 -0.00382 1.91870 A24 1.85707 0.00011 0.00000 0.00176 0.00176 1.85882 A25 1.87354 0.00076 0.00000 0.00356 0.00355 1.87709 A26 1.74342 0.00004 0.00000 -0.00425 -0.00425 1.73917 A27 1.54934 -0.00068 0.00000 0.00003 0.00004 1.54938 A28 1.86750 -0.00010 0.00000 0.00072 0.00073 1.86823 A29 2.20241 0.00001 0.00000 -0.00129 -0.00130 2.20112 A30 2.10423 0.00007 0.00000 0.00075 0.00075 2.10498 A31 1.98250 0.00003 0.00000 -0.00057 -0.00063 1.98187 A32 1.92269 -0.00015 0.00000 -0.00105 -0.00103 1.92166 A33 1.87300 0.00010 0.00000 0.00273 0.00274 1.87574 A34 1.91900 0.00012 0.00000 -0.00080 -0.00078 1.91822 A35 1.90307 -0.00012 0.00000 0.00110 0.00112 1.90419 A36 1.85883 0.00000 0.00000 -0.00135 -0.00136 1.85748 A37 1.90270 0.00003 0.00000 -0.00044 -0.00045 1.90225 A38 2.35156 0.00001 0.00000 0.00105 0.00105 2.35262 A39 2.02891 -0.00004 0.00000 -0.00063 -0.00062 2.02829 A40 1.88394 0.00005 0.00000 0.00037 0.00037 1.88431 A41 1.90229 -0.00006 0.00000 0.00034 0.00034 1.90263 A42 2.35287 -0.00005 0.00000 -0.00103 -0.00103 2.35183 A43 2.02797 0.00011 0.00000 0.00073 0.00073 2.02869 A44 1.83186 -0.00041 0.00000 -0.01182 -0.01184 1.82002 A45 1.76150 0.00110 0.00000 -0.01040 -0.01040 1.75110 D1 1.15553 0.00009 0.00000 -0.00720 -0.00720 1.14833 D2 -0.58593 0.00012 0.00000 -0.00036 -0.00036 -0.58629 D3 2.95751 0.00019 0.00000 -0.00550 -0.00550 2.95201 D4 -1.81723 -0.00001 0.00000 -0.00673 -0.00673 -1.82397 D5 2.72449 0.00003 0.00000 0.00011 0.00011 2.72460 D6 -0.01525 0.00010 0.00000 -0.00503 -0.00503 -0.02029 D7 -0.00260 -0.00017 0.00000 0.00024 0.00023 -0.00236 D8 -2.97645 0.00000 0.00000 0.00184 0.00183 -2.97462 D9 2.97102 -0.00008 0.00000 -0.00032 -0.00033 2.97069 D10 -0.00284 0.00010 0.00000 0.00127 0.00127 -0.00157 D11 -1.00426 -0.00001 0.00000 0.00634 0.00634 -0.99792 D12 0.94058 0.00013 0.00000 0.00651 0.00650 0.94708 D13 3.04951 0.00007 0.00000 0.00695 0.00695 3.05646 D14 1.10563 0.00000 0.00000 0.00623 0.00621 1.11184 D15 3.05046 0.00014 0.00000 0.00640 0.00637 3.05684 D16 -1.12378 0.00009 0.00000 0.00683 0.00682 -1.11697 D17 -3.12732 -0.00011 0.00000 0.00670 0.00670 -3.12062 D18 -1.18248 0.00004 0.00000 0.00687 0.00687 -1.17562 D19 0.92645 -0.00002 0.00000 0.00731 0.00731 0.93376 D20 0.57589 0.00009 0.00000 -0.01026 -0.01025 0.56564 D21 2.73741 0.00017 0.00000 -0.01254 -0.01254 2.72487 D22 -1.52888 0.00015 0.00000 -0.01317 -0.01317 -1.54205 D23 -1.18150 -0.00061 0.00000 -0.00798 -0.00797 -1.18947 D24 0.98002 -0.00054 0.00000 -0.01026 -0.01026 0.96977 D25 2.99691 -0.00055 0.00000 -0.01089 -0.01088 2.98603 D26 -2.95312 0.00001 0.00000 -0.00585 -0.00584 -2.95897 D27 -0.79160 0.00009 0.00000 -0.00813 -0.00813 -0.79973 D28 1.22529 0.00007 0.00000 -0.00876 -0.00876 1.21654 D29 0.57677 0.00003 0.00000 0.00911 0.00910 0.58587 D30 -2.95363 0.00027 0.00000 -0.00126 -0.00126 -2.95489 D31 -2.73342 -0.00014 0.00000 0.00764 0.00763 -2.72580 D32 0.01936 0.00010 0.00000 -0.00273 -0.00273 0.01663 D33 -0.53619 0.00014 0.00000 -0.01919 -0.01919 -0.55539 D34 1.57284 0.00014 0.00000 -0.02002 -0.02001 1.55283 D35 -2.69653 0.00047 0.00000 -0.01738 -0.01738 -2.71390 D36 2.98004 -0.00009 0.00000 -0.00887 -0.00888 2.97117 D37 -1.19411 -0.00009 0.00000 -0.00970 -0.00970 -1.20380 D38 0.81971 0.00024 0.00000 -0.00706 -0.00706 0.81265 D39 1.86028 0.00019 0.00000 -0.00779 -0.00780 1.85248 D40 0.00187 -0.00013 0.00000 -0.00476 -0.00477 -0.00290 D41 -2.65008 -0.00009 0.00000 -0.00546 -0.00547 -2.65555 D42 -1.76646 0.00055 0.00000 -0.01380 -0.01379 -1.78025 D43 2.65831 0.00023 0.00000 -0.01078 -0.01076 2.64755 D44 0.00636 0.00027 0.00000 -0.01147 -0.01147 -0.00510 D45 -0.00571 0.00007 0.00000 0.00308 0.00308 -0.00263 D46 3.12327 0.00011 0.00000 0.00723 0.00722 3.13049 D47 -2.69712 -0.00006 0.00000 0.01075 0.01076 -2.68635 D48 0.43186 -0.00002 0.00000 0.01490 0.01490 0.44676 D49 1.24657 -0.00043 0.00000 0.00752 0.00747 1.25404 D50 -2.43843 -0.00012 0.00000 -0.00030 -0.00035 -2.43878 D51 -0.02567 -0.00034 0.00000 0.01854 0.01855 -0.00712 D52 -2.18919 -0.00027 0.00000 0.02096 0.02096 -2.16823 D53 2.06207 -0.00027 0.00000 0.02240 0.02240 2.08447 D54 -2.12097 0.00000 0.00000 0.02170 0.02171 -2.09926 D55 1.99869 0.00007 0.00000 0.02411 0.02412 2.02281 D56 -0.03323 0.00007 0.00000 0.02556 0.02556 -0.00767 D57 2.13043 0.00011 0.00000 0.02113 0.02113 2.15156 D58 -0.03310 0.00018 0.00000 0.02355 0.02355 -0.00955 D59 -2.06501 0.00017 0.00000 0.02499 0.02499 -2.04003 D60 0.58293 0.00035 0.00000 -0.00049 -0.00049 0.58244 D61 -1.61235 0.00036 0.00000 -0.00073 -0.00068 -1.61302 D62 2.61048 0.00037 0.00000 -0.00097 -0.00094 2.60954 D63 -1.94700 -0.00066 0.00000 0.00256 0.00258 -1.94442 D64 1.19889 -0.00045 0.00000 0.00674 0.00675 1.20564 D65 0.00256 0.00015 0.00000 0.00497 0.00498 0.00753 D66 -3.13474 0.00037 0.00000 0.00915 0.00915 -3.12559 D67 2.68763 0.00010 0.00000 0.00494 0.00494 2.69258 D68 -0.44966 0.00031 0.00000 0.00911 0.00911 -0.44055 D69 -0.00614 -0.00011 0.00000 -0.00303 -0.00303 -0.00916 D70 3.13205 -0.00028 0.00000 -0.00633 -0.00632 3.12573 D71 0.00730 0.00002 0.00000 0.00006 0.00005 0.00735 D72 -3.12432 -0.00001 0.00000 -0.00321 -0.00321 -3.12753 D73 0.36945 -0.00028 0.00000 -0.00719 -0.00719 0.36226 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.034617 0.001800 NO RMS Displacement 0.007712 0.001200 NO Predicted change in Energy=-2.329885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756799 0.969879 1.395242 2 6 0 1.334462 1.322518 0.178169 3 6 0 0.587710 -0.388189 1.678864 4 6 0 1.003522 -1.316617 0.727511 5 6 0 -0.435184 -0.784509 -0.794162 6 6 0 2.193740 -1.028624 -0.122860 7 6 0 -0.262129 0.581825 -1.085756 8 6 0 2.382565 0.452038 -0.426577 9 6 0 -1.414549 1.306170 -0.482267 10 8 0 -2.251730 0.376498 0.166323 11 6 0 -1.693279 -0.905400 -0.006254 12 8 0 -2.311845 -1.834390 0.487807 13 8 0 -1.770508 2.472932 -0.440681 14 1 0 0.299210 1.733391 2.042671 15 1 0 1.319229 2.373443 -0.154056 16 1 0 -0.002879 -0.703946 2.552319 17 1 0 0.727756 -2.378308 0.837304 18 1 0 -0.072596 -1.623344 -1.394079 19 1 0 3.100539 -1.411098 0.424189 20 1 0 2.130088 -1.610633 -1.080550 21 1 0 0.263034 0.994344 -1.950774 22 1 0 2.423718 0.612219 -1.536759 23 1 0 3.377272 0.787826 -0.019322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392593 0.000000 3 C 1.397634 2.395045 0.000000 4 C 2.394745 2.715941 1.392822 0.000000 5 C 3.048309 2.918328 2.705410 2.160671 0.000000 6 C 2.891963 2.521279 2.497138 1.490869 2.724239 7 C 2.710009 2.166849 3.050619 2.914428 1.407780 8 C 2.496057 1.490628 2.891430 2.522264 3.099012 9 C 2.890135 2.827278 3.398585 3.766914 2.329672 10 O 3.303572 3.708890 3.306803 3.711904 2.360150 11 C 3.388768 3.763622 2.882715 2.824933 1.489368 12 O 4.254872 4.832959 3.452178 3.364105 2.503508 13 O 3.466563 3.368570 4.270794 4.839484 3.538215 14 H 1.100682 2.171849 2.171794 3.395328 3.863519 15 H 2.164865 1.102292 3.394308 3.807016 3.668837 16 H 2.172010 3.395825 1.100646 2.172127 3.375250 17 H 3.394480 3.807711 2.165274 1.102401 2.560137 18 H 3.897821 3.623517 3.377068 2.398593 1.093167 19 H 3.479241 3.263773 2.989124 2.120946 3.791877 20 H 3.830733 3.289494 3.389346 2.150507 2.710188 21 H 3.382340 2.405837 3.897574 3.614149 2.233736 22 H 3.391633 2.152204 3.835619 3.296102 3.267357 23 H 2.983457 2.120843 3.471096 3.259008 4.196122 6 7 8 9 10 6 C 0.000000 7 C 3.090632 0.000000 8 C 1.523239 2.728693 0.000000 9 C 4.312793 1.488941 3.892392 0.000000 10 O 4.671209 2.359740 4.672678 1.409195 0.000000 11 C 3.890719 2.329239 4.316458 2.279325 1.408869 12 O 4.617625 3.537729 5.301069 3.407242 2.234947 13 O 5.298789 2.503521 4.618682 1.220562 2.234965 14 H 3.988420 3.380571 3.475546 3.081364 3.445161 15 H 3.512805 2.564889 2.212859 2.953022 4.103923 16 H 3.476656 3.867300 3.987538 3.904112 3.452197 17 H 2.211937 3.666117 3.513778 4.461626 4.112968 18 H 2.665701 2.234672 3.357243 3.348774 3.344076 19 H 1.125981 4.190372 2.170384 5.347076 5.648785 20 H 1.122478 3.244935 2.178540 4.629269 4.970283 21 H 3.340852 1.092806 2.666399 2.251229 3.344827 22 H 2.178157 2.723619 1.122433 4.040521 4.981553 23 H 2.170474 3.798021 1.126079 4.841957 5.647063 11 12 13 14 15 11 C 0.000000 12 O 1.220549 0.000000 13 O 3.407026 4.439387 0.000000 14 H 3.889900 4.686605 3.316277 0.000000 15 H 4.455094 5.594867 3.104598 2.505137 0.000000 16 H 3.073163 3.297186 4.709046 2.508309 4.306130 17 H 2.956765 3.107599 5.604382 4.306115 4.889966 18 H 2.251248 2.932622 4.535566 4.818419 4.410118 19 H 4.839598 5.429284 6.289737 4.511623 4.222580 20 H 4.033559 4.715992 5.683273 4.928399 4.169981 21 H 3.349231 4.536343 2.932899 4.061416 2.499131 22 H 4.647072 5.701782 4.717539 4.310787 2.496732 23 H 5.345809 6.284843 5.432934 3.823660 2.601514 16 17 18 19 20 16 H 0.000000 17 H 2.505712 0.000000 18 H 4.052679 2.487891 0.000000 19 H 3.828865 2.595429 3.663322 0.000000 20 H 4.309219 2.496802 2.224922 1.801618 0.000000 21 H 4.820035 4.400468 2.697192 4.413393 3.321007 22 H 4.933683 4.178003 3.354055 2.897796 2.288104 23 H 4.501572 4.216413 4.427785 2.260210 2.904183 21 22 23 21 H 0.000000 22 H 2.232931 0.000000 23 H 3.670373 1.800755 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839254 0.690673 1.439743 2 6 0 1.298746 1.357668 0.306915 3 6 0 0.842519 -0.706935 1.431865 4 6 0 1.302650 -1.358216 0.289908 5 6 0 -0.276262 -0.702664 -1.031376 6 6 0 2.399082 -0.754676 -0.520194 7 6 0 -0.277011 0.705114 -1.029648 8 6 0 2.400290 0.768501 -0.506383 9 6 0 -1.465532 1.139875 -0.245208 10 8 0 -2.151336 -0.000617 0.218238 11 6 0 -1.462709 -1.139448 -0.244113 12 8 0 -1.941108 -2.220091 0.060985 13 8 0 -1.948206 2.219289 0.057549 14 1 0 0.338032 1.240092 2.251172 15 1 0 1.144543 2.444635 0.208054 16 1 0 0.345294 -1.268169 2.237597 17 1 0 1.156057 -2.445234 0.179498 18 1 0 0.142145 -1.346794 -1.809223 19 1 0 3.374720 -1.127727 -0.099721 20 1 0 2.344091 -1.127741 -1.577433 21 1 0 0.144877 1.350392 -1.804149 22 1 0 2.355961 1.160244 -1.557301 23 1 0 3.373310 1.132310 -0.071724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570092 0.8603853 0.6523651 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 468.7692664777 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001196 0.000046 0.000510 Ang= -0.15 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) = -0.514980686992E-01 A.U. after 13 cycles NFock= 12 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 -0.000001373 0.000094639 -0.000031484 2 6 0.000312712 -0.000234875 0.000207140 3 6 0.000066329 -0.000051177 -0.000143416 4 6 0.000603609 0.000205323 0.000372097 5 6 -0.000393081 -0.000145074 -0.000211581 6 6 -0.000207187 0.000009782 0.000069521 7 6 -0.000197893 0.000058280 -0.000293577 8 6 -0.000215362 -0.000102619 -0.000020976 9 6 -0.000011474 -0.000044664 0.000142372 10 8 -0.000026060 0.000034857 -0.000009521 11 6 -0.000145270 -0.000029079 -0.000054627 12 8 -0.000097552 -0.000038885 -0.000038433 13 8 -0.000021935 -0.000015979 -0.000056656 14 1 -0.000017506 -0.000012969 0.000000016 15 1 0.000074645 -0.000057533 -0.000139252 16 1 -0.000015947 0.000009853 -0.000003725 17 1 0.000015151 0.000012824 -0.000060544 18 1 -0.000057386 0.000096909 0.000113201 19 1 0.000028437 0.000025502 -0.000027937 20 1 0.000231924 0.000000213 -0.000025869 21 1 0.000112378 0.000154281 0.000149358 22 1 -0.000014403 0.000039476 0.000010466 23 1 -0.000022755 -0.000009083 0.000053428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603609 RMS 0.000146349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432886 RMS 0.000122468 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 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06861 0.00192 0.00448 0.00914 0.00973 Eigenvalues --- 0.01171 0.01325 0.01658 0.01777 0.02118 Eigenvalues --- 0.02222 0.02424 0.02812 0.02870 0.03517 Eigenvalues --- 0.03628 0.03828 0.03966 0.04178 0.04415 Eigenvalues --- 0.04947 0.05034 0.06182 0.06408 0.06588 Eigenvalues --- 0.07723 0.08320 0.08451 0.10249 0.10794 Eigenvalues --- 0.11050 0.11278 0.12360 0.12841 0.16294 Eigenvalues --- 0.16415 0.17734 0.18223 0.21713 0.27769 Eigenvalues --- 0.30284 0.31229 0.31590 0.32405 0.33607 Eigenvalues --- 0.34544 0.35194 0.35415 0.35880 0.36528 Eigenvalues --- 0.37237 0.37528 0.39180 0.41356 0.42463 Eigenvalues --- 0.43728 0.46381 0.52244 0.56216 0.64290 Eigenvalues --- 0.71399 1.17524 1.18549 Eigenvectors required to have negative eigenvalues: R4 D41 D33 D50 D48 1 0.65249 -0.19784 0.17362 0.16125 -0.15748 A45 D31 D67 D43 D34 1 0.15444 -0.15365 0.15361 0.15147 0.14963 RFO step: Lambda0=3.808425672D-06 Lambda=-8.93224844D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175786 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63162 -0.00007 0.00000 0.00062 0.00062 2.63224 R2 2.64115 -0.00006 0.00000 -0.00054 -0.00054 2.64061 R3 2.07999 0.00000 0.00000 -0.00006 -0.00006 2.07992 R4 4.09475 0.00043 0.00000 -0.00582 -0.00582 4.08893 R5 2.81688 -0.00016 0.00000 -0.00026 -0.00025 2.81662 R6 2.08303 -0.00001 0.00000 0.00008 0.00008 2.08311 R7 2.63205 -0.00017 0.00000 0.00031 0.00031 2.63237 R8 2.07992 0.00000 0.00000 0.00001 0.00001 2.07993 R9 2.81733 -0.00035 0.00000 -0.00057 -0.00057 2.81676 R10 2.08324 -0.00002 0.00000 -0.00007 -0.00007 2.08317 R11 2.66032 0.00015 0.00000 0.00106 0.00106 2.66138 R12 2.81450 0.00014 0.00000 -0.00032 -0.00032 2.81418 R13 2.06579 -0.00005 0.00000 -0.00021 -0.00021 2.06557 R14 2.87851 -0.00021 0.00000 -0.00043 -0.00043 2.87808 R15 2.12780 0.00000 0.00000 0.00014 0.00014 2.12794 R16 2.12118 0.00009 0.00000 -0.00022 -0.00022 2.12095 R17 2.81369 0.00007 0.00000 0.00032 0.00032 2.81401 R18 2.06510 -0.00001 0.00000 0.00009 0.00009 2.06519 R19 2.12109 -0.00001 0.00000 -0.00008 -0.00008 2.12101 R20 2.12798 0.00000 0.00000 0.00010 0.00010 2.12808 R21 2.66299 0.00001 0.00000 -0.00021 -0.00021 2.66278 R22 2.30653 -0.00001 0.00000 0.00002 0.00002 2.30654 R23 2.66238 0.00000 0.00000 0.00009 0.00009 2.66247 R24 2.30650 0.00006 0.00000 0.00000 0.00000 2.30651 R25 4.20449 0.00038 0.00000 0.00344 0.00344 4.20793 A1 2.06416 -0.00005 0.00000 -0.00081 -0.00081 2.06336 A2 2.10699 0.00003 0.00000 0.00024 0.00024 2.10723 A3 2.09945 0.00003 0.00000 0.00049 0.00049 2.09994 A4 1.68865 0.00029 0.00000 0.00037 0.00037 1.68902 A5 2.09250 -0.00001 0.00000 -0.00011 -0.00011 2.09239 A6 2.09336 0.00004 0.00000 0.00037 0.00037 2.09373 A7 1.65271 -0.00006 0.00000 0.00176 0.00176 1.65447 A8 1.71117 -0.00020 0.00000 0.00015 0.00015 1.71132 A9 2.03107 -0.00005 0.00000 -0.00114 -0.00114 2.02993 A10 2.06347 -0.00004 0.00000 -0.00007 -0.00007 2.06340 A11 2.09986 0.00001 0.00000 0.00015 0.00015 2.10001 A12 2.10716 0.00003 0.00000 -0.00006 -0.00006 2.10709 A13 2.09343 0.00015 0.00000 0.00023 0.00023 2.09367 A14 2.09354 0.00001 0.00000 0.00022 0.00022 2.09375 A15 2.02924 -0.00012 0.00000 -0.00006 -0.00006 2.02917 A16 1.86732 0.00005 0.00000 0.00021 0.00022 1.86753 A17 2.20224 -0.00006 0.00000 -0.00083 -0.00084 2.20140 A18 2.10391 0.00001 0.00000 0.00023 0.00023 2.10414 A19 1.98282 -0.00005 0.00000 -0.00046 -0.00046 1.98236 A20 1.87570 -0.00008 0.00000 0.00037 0.00037 1.87606 A21 1.91901 0.00017 0.00000 0.00111 0.00111 1.92011 A22 1.90416 0.00004 0.00000 -0.00021 -0.00021 1.90395 A23 1.91870 -0.00010 0.00000 -0.00002 -0.00002 1.91868 A24 1.85882 0.00003 0.00000 -0.00082 -0.00082 1.85800 A25 1.87709 0.00014 0.00000 0.00097 0.00097 1.87806 A26 1.73917 0.00025 0.00000 0.00225 0.00225 1.74142 A27 1.54938 -0.00034 0.00000 -0.00106 -0.00106 1.54832 A28 1.86823 -0.00012 0.00000 -0.00061 -0.00061 1.86761 A29 2.20112 0.00011 0.00000 0.00027 0.00027 2.20138 A30 2.10498 0.00001 0.00000 -0.00060 -0.00060 2.10438 A31 1.98187 0.00005 0.00000 -0.00007 -0.00007 1.98180 A32 1.92166 -0.00009 0.00000 -0.00002 -0.00002 1.92165 A33 1.87574 0.00002 0.00000 -0.00055 -0.00055 1.87519 A34 1.91822 0.00008 0.00000 0.00057 0.00057 1.91879 A35 1.90419 -0.00009 0.00000 -0.00032 -0.00032 1.90386 A36 1.85748 0.00002 0.00000 0.00038 0.00038 1.85785 A37 1.90225 0.00009 0.00000 0.00033 0.00033 1.90258 A38 2.35262 -0.00006 0.00000 -0.00034 -0.00034 2.35227 A39 2.02829 -0.00004 0.00000 0.00002 0.00002 2.02831 A40 1.88431 0.00002 0.00000 0.00005 0.00005 1.88436 A41 1.90263 -0.00005 0.00000 0.00002 0.00002 1.90265 A42 2.35183 0.00006 0.00000 0.00010 0.00010 2.35194 A43 2.02869 -0.00001 0.00000 -0.00013 -0.00013 2.02857 A44 1.82002 0.00006 0.00000 0.00193 0.00193 1.82195 A45 1.75110 0.00028 0.00000 -0.00209 -0.00209 1.74902 D1 1.14833 0.00018 0.00000 0.00023 0.00023 1.14856 D2 -0.58629 0.00007 0.00000 -0.00204 -0.00204 -0.58833 D3 2.95201 0.00013 0.00000 0.00073 0.00073 2.95274 D4 -1.82397 0.00010 0.00000 0.00067 0.00067 -1.82330 D5 2.72460 0.00000 0.00000 -0.00160 -0.00160 2.72300 D6 -0.02029 0.00006 0.00000 0.00117 0.00117 -0.01912 D7 -0.00236 -0.00001 0.00000 0.00112 0.00112 -0.00124 D8 -2.97462 -0.00001 0.00000 0.00099 0.00099 -2.97363 D9 2.97069 0.00007 0.00000 0.00066 0.00066 2.97135 D10 -0.00157 0.00006 0.00000 0.00053 0.00053 -0.00104 D11 -0.99792 0.00001 0.00000 -0.00130 -0.00131 -0.99923 D12 0.94708 0.00002 0.00000 -0.00076 -0.00076 0.94632 D13 3.05646 -0.00001 0.00000 -0.00140 -0.00140 3.05506 D14 1.11184 0.00004 0.00000 -0.00102 -0.00102 1.11082 D15 3.05684 0.00005 0.00000 -0.00047 -0.00047 3.05637 D16 -1.11697 0.00003 0.00000 -0.00111 -0.00111 -1.11808 D17 -3.12062 -0.00006 0.00000 -0.00181 -0.00181 -3.12243 D18 -1.17562 -0.00004 0.00000 -0.00126 -0.00126 -1.17688 D19 0.93376 -0.00007 0.00000 -0.00190 -0.00190 0.93186 D20 0.56564 0.00003 0.00000 0.00155 0.00155 0.56718 D21 2.72487 0.00010 0.00000 0.00224 0.00224 2.72711 D22 -1.54205 0.00009 0.00000 0.00237 0.00237 -1.53967 D23 -1.18947 -0.00027 0.00000 0.00007 0.00007 -1.18940 D24 0.96977 -0.00020 0.00000 0.00076 0.00076 0.97053 D25 2.98603 -0.00021 0.00000 0.00090 0.00090 2.98693 D26 -2.95897 -0.00001 0.00000 -0.00080 -0.00080 -2.95977 D27 -0.79973 0.00006 0.00000 -0.00011 -0.00011 -0.79984 D28 1.21654 0.00005 0.00000 0.00002 0.00003 1.21656 D29 0.58587 -0.00004 0.00000 0.00049 0.00049 0.58636 D30 -2.95489 0.00004 0.00000 0.00157 0.00157 -2.95332 D31 -2.72580 -0.00003 0.00000 0.00065 0.00065 -2.72515 D32 0.01663 0.00005 0.00000 0.00173 0.00173 0.01835 D33 -0.55539 0.00010 0.00000 -0.00099 -0.00099 -0.55638 D34 1.55283 0.00007 0.00000 -0.00130 -0.00130 1.55153 D35 -2.71390 0.00014 0.00000 -0.00149 -0.00149 -2.71539 D36 2.97117 0.00000 0.00000 -0.00209 -0.00209 2.96907 D37 -1.20380 -0.00003 0.00000 -0.00240 -0.00240 -1.20620 D38 0.81265 0.00004 0.00000 -0.00258 -0.00258 0.81007 D39 1.85248 0.00031 0.00000 0.00365 0.00365 1.85613 D40 -0.00290 0.00001 0.00000 0.00096 0.00097 -0.00194 D41 -2.65555 0.00002 0.00000 0.00315 0.00315 -2.65240 D42 -1.78025 0.00034 0.00000 0.00297 0.00297 -1.77728 D43 2.64755 0.00005 0.00000 0.00029 0.00029 2.64783 D44 -0.00510 0.00005 0.00000 0.00248 0.00248 -0.00263 D45 -0.00263 -0.00002 0.00000 -0.00105 -0.00105 -0.00368 D46 3.13049 -0.00005 0.00000 -0.00180 -0.00180 3.12869 D47 -2.68635 -0.00002 0.00000 -0.00006 -0.00006 -2.68641 D48 0.44676 -0.00006 0.00000 -0.00081 -0.00081 0.44595 D49 1.25404 -0.00026 0.00000 -0.00076 -0.00076 1.25328 D50 -2.43878 -0.00022 0.00000 -0.00158 -0.00158 -2.44036 D51 -0.00712 -0.00012 0.00000 0.00001 0.00001 -0.00711 D52 -2.16823 -0.00010 0.00000 -0.00036 -0.00036 -2.16859 D53 2.08447 -0.00012 0.00000 -0.00096 -0.00096 2.08352 D54 -2.09926 -0.00002 0.00000 -0.00001 -0.00001 -2.09927 D55 2.02281 0.00001 0.00000 -0.00038 -0.00038 2.02244 D56 -0.00767 -0.00001 0.00000 -0.00097 -0.00097 -0.00864 D57 2.15156 -0.00002 0.00000 0.00111 0.00111 2.15268 D58 -0.00955 0.00001 0.00000 0.00074 0.00074 -0.00880 D59 -2.04003 -0.00001 0.00000 0.00015 0.00015 -2.03988 D60 0.58244 0.00021 0.00000 0.00097 0.00097 0.58341 D61 -1.61302 0.00022 0.00000 0.00079 0.00079 -1.61223 D62 2.60954 0.00021 0.00000 0.00152 0.00152 2.61106 D63 -1.94442 -0.00022 0.00000 -0.00235 -0.00235 -1.94677 D64 1.20564 -0.00014 0.00000 -0.00192 -0.00192 1.20372 D65 0.00753 -0.00001 0.00000 -0.00058 -0.00058 0.00695 D66 -3.12559 0.00008 0.00000 -0.00015 -0.00015 -3.12574 D67 2.69258 0.00003 0.00000 -0.00233 -0.00233 2.69025 D68 -0.44055 0.00011 0.00000 -0.00190 -0.00190 -0.44244 D69 -0.00916 0.00000 0.00000 -0.00008 -0.00008 -0.00925 D70 3.12573 -0.00007 0.00000 -0.00042 -0.00042 3.12530 D71 0.00735 0.00001 0.00000 0.00068 0.00068 0.00804 D72 -3.12753 0.00004 0.00000 0.00128 0.00128 -3.12625 D73 0.36226 -0.00007 0.00000 -0.00209 -0.00209 0.36017 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.009239 0.001800 NO RMS Displacement 0.001757 0.001200 NO Predicted change in Energy=-2.561974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757771 0.970389 1.395016 2 6 0 1.334179 1.321650 0.176574 3 6 0 0.588742 -0.387306 1.679054 4 6 0 1.004414 -1.316095 0.727748 5 6 0 -0.435823 -0.784546 -0.792788 6 6 0 2.194551 -1.028959 -0.122493 7 6 0 -0.262055 0.582483 -1.083409 8 6 0 2.382726 0.451329 -0.427298 9 6 0 -1.415618 1.305956 -0.480640 10 8 0 -2.253931 0.375715 0.165423 11 6 0 -1.695526 -0.906157 -0.007888 12 8 0 -2.315923 -1.835654 0.482918 13 8 0 -1.771618 2.472695 -0.438523 14 1 0 0.301072 1.734495 2.042314 15 1 0 1.319942 2.372324 -0.156630 16 1 0 -0.001544 -0.702924 2.552768 17 1 0 0.727549 -2.377528 0.836886 18 1 0 -0.072041 -1.622400 -1.393148 19 1 0 3.101597 -1.410398 0.425027 20 1 0 2.132494 -1.611820 -1.079631 21 1 0 0.262662 0.995732 -1.948407 22 1 0 2.424451 0.611231 -1.537458 23 1 0 3.376875 0.787810 -0.019112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392922 0.000000 3 C 1.397349 2.394505 0.000000 4 C 2.394595 2.714818 1.392988 0.000000 5 C 3.048106 2.916957 2.705095 2.160754 0.000000 6 C 2.892155 2.520921 2.497181 1.490565 2.725418 7 C 2.707971 2.163768 3.048860 2.913560 1.408341 8 C 2.496143 1.490494 2.891091 2.521440 3.099224 9 C 2.890383 2.827289 3.398363 3.767214 2.329728 10 O 3.306945 3.710721 3.309693 3.714194 2.360061 11 C 3.392379 3.765139 2.886669 2.828230 1.489198 12 O 4.260680 4.835873 3.459123 3.369647 2.503404 13 O 3.466497 3.368861 4.270251 4.839574 3.538287 14 H 1.100648 2.172265 2.171809 3.395419 3.863468 15 H 2.165425 1.102335 3.394105 3.806063 3.667866 16 H 2.171848 3.395491 1.100649 2.172241 3.374612 17 H 3.394255 3.806302 2.165524 1.102364 2.558684 18 H 3.896793 3.620623 3.376465 2.398077 1.093055 19 H 3.478871 3.263370 2.988936 2.121016 3.793166 20 H 3.831650 3.289469 3.390125 2.150961 2.713469 21 H 3.379978 2.402065 3.895843 3.613384 2.234441 22 H 3.392082 2.152044 3.835734 3.295792 3.268623 23 H 2.982080 2.120350 3.469633 3.257727 4.196135 6 7 8 9 10 6 C 0.000000 7 C 3.091120 0.000000 8 C 1.523012 2.728104 0.000000 9 C 4.314327 1.489111 3.893668 0.000000 10 O 4.673863 2.360064 4.674999 1.409083 0.000000 11 C 3.893703 2.329729 4.318659 2.279317 1.408917 12 O 4.621867 3.538240 5.304346 3.407155 2.234904 13 O 5.300185 2.503510 4.620024 1.220570 2.234884 14 H 3.988525 3.378519 3.475454 3.081553 3.449209 15 H 3.512098 2.562259 2.212011 2.953882 4.106426 16 H 3.476515 3.865478 3.987209 3.903430 3.454869 17 H 2.211593 3.664494 3.512862 4.460615 4.113444 18 H 2.665366 2.234626 3.355457 3.348602 3.343987 19 H 1.126058 4.190598 2.170083 5.348275 5.651484 20 H 1.122360 3.247898 2.178241 4.632634 4.974050 21 H 3.341486 1.092851 2.665486 2.251045 3.344539 22 H 2.178349 2.724757 1.122392 4.042974 4.984228 23 H 2.170075 3.796933 1.126130 4.842466 5.648880 11 12 13 14 15 11 C 0.000000 12 O 1.220552 0.000000 13 O 3.407034 4.439279 0.000000 14 H 3.893942 4.693223 3.315952 0.000000 15 H 4.456862 5.597823 3.106008 2.506048 0.000000 16 H 3.076985 3.305103 4.708029 2.508616 4.306311 17 H 2.958017 3.111533 5.603318 4.306236 4.888671 18 H 2.251145 2.932594 4.535381 4.817713 4.407314 19 H 4.842940 5.434493 6.290657 4.510976 4.221564 20 H 4.037367 4.720177 5.686508 4.929348 4.169601 21 H 3.349223 4.536208 2.932485 4.058707 2.494657 22 H 4.649330 5.704412 4.720138 4.311058 2.495611 23 H 5.347795 6.288287 5.433390 3.821813 2.600109 16 17 18 19 20 16 H 0.000000 17 H 2.506018 0.000000 18 H 4.052241 2.486486 0.000000 19 H 3.828483 2.596358 3.663698 0.000000 20 H 4.309818 2.496641 2.226741 1.801036 0.000000 21 H 4.818279 4.399188 2.697212 4.413865 3.324209 22 H 4.933802 4.177280 3.352970 2.897733 2.288405 23 H 4.500064 4.215570 4.426297 2.259459 2.903689 21 22 23 21 H 0.000000 22 H 2.233842 0.000000 23 H 3.669296 1.801018 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841784 0.692861 1.438516 2 6 0 1.300479 1.356477 0.302978 3 6 0 0.843667 -0.704477 1.433221 4 6 0 1.302735 -1.358319 0.292098 5 6 0 -0.277248 -0.704113 -1.028706 6 6 0 2.399589 -0.757982 -0.519253 7 6 0 -0.275876 0.704227 -1.028023 8 6 0 2.401682 0.764993 -0.508853 9 6 0 -1.464825 1.140538 -0.244771 10 8 0 -2.152877 0.001275 0.218024 11 6 0 -1.465624 -1.138778 -0.243507 12 8 0 -1.946998 -2.218517 0.060122 13 8 0 -1.946325 2.220761 0.057006 14 1 0 0.342146 1.244723 2.249217 15 1 0 1.148313 2.443531 0.201479 16 1 0 0.346387 -1.263873 2.240201 17 1 0 1.153848 -2.445101 0.182817 18 1 0 0.141344 -1.348647 -1.805961 19 1 0 3.375116 -1.130456 -0.097807 20 1 0 2.345647 -1.133326 -1.575614 21 1 0 0.145939 1.348559 -1.803415 22 1 0 2.358071 1.154995 -1.560405 23 1 0 3.374612 1.128877 -0.073923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575289 0.8595223 0.6518129 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 468.7245731621 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000536 -0.000101 0.000520 Ang= 0.09 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) = -0.515019060198E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 -0.000062033 -0.000056497 0.000058610 2 6 0.000074914 -0.000049194 -0.000024022 3 6 0.000035424 0.000088226 0.000055436 4 6 0.000090410 0.000022743 0.000047696 5 6 0.000057201 -0.000045376 -0.000067084 6 6 0.000027736 -0.000014320 0.000039430 7 6 -0.000110196 0.000099288 -0.000018330 8 6 -0.000023647 -0.000017795 0.000016831 9 6 0.000002983 -0.000019596 0.000043834 10 8 -0.000007497 0.000015022 -0.000004654 11 6 -0.000097953 0.000009389 -0.000070124 12 8 -0.000063190 -0.000033245 -0.000008216 13 8 -0.000020584 -0.000001653 -0.000034161 14 1 0.000003109 -0.000004192 -0.000000016 15 1 0.000019629 -0.000016271 -0.000055497 16 1 0.000007769 -0.000000709 0.000002536 17 1 0.000053600 -0.000031126 0.000035357 18 1 -0.000110840 0.000025533 0.000026166 19 1 -0.000003555 0.000017211 0.000012176 20 1 0.000110373 -0.000053956 -0.000076954 21 1 0.000018978 0.000061789 0.000035387 22 1 -0.000009300 0.000010720 -0.000002990 23 1 0.000006666 -0.000005989 -0.000011411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110840 RMS 0.000046913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170754 RMS 0.000054855 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06155 0.00151 0.00458 0.00870 0.00958 Eigenvalues --- 0.01174 0.01283 0.01589 0.01887 0.02124 Eigenvalues --- 0.02230 0.02410 0.02820 0.02873 0.03514 Eigenvalues --- 0.03618 0.03812 0.03959 0.04180 0.04377 Eigenvalues --- 0.04941 0.05024 0.06171 0.06412 0.06601 Eigenvalues --- 0.07713 0.08368 0.08448 0.10203 0.10794 Eigenvalues --- 0.10938 0.11234 0.12351 0.12821 0.16145 Eigenvalues --- 0.16352 0.17642 0.18073 0.20605 0.27721 Eigenvalues --- 0.30215 0.31176 0.31579 0.32342 0.33601 Eigenvalues --- 0.34544 0.35190 0.35411 0.35879 0.36529 Eigenvalues --- 0.37212 0.37525 0.39153 0.41299 0.42456 Eigenvalues --- 0.43354 0.46383 0.51993 0.56169 0.64251 Eigenvalues --- 0.71390 1.17514 1.18538 Eigenvectors required to have negative eigenvalues: R4 D41 D50 D48 D33 1 -0.63525 0.19098 -0.18396 0.18023 -0.17541 D43 D31 D47 D34 D67 1 -0.16728 0.16436 0.14668 -0.14505 -0.14339 RFO step: Lambda0=8.875579849D-08 Lambda=-4.21959653D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00414192 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63224 0.00008 0.00000 0.00007 0.00008 2.63232 R2 2.64061 -0.00006 0.00000 -0.00003 -0.00003 2.64058 R3 2.07992 0.00000 0.00000 -0.00002 -0.00002 2.07991 R4 4.08893 0.00013 0.00000 -0.00052 -0.00052 4.08841 R5 2.81662 0.00002 0.00000 0.00002 0.00002 2.81664 R6 2.08311 0.00000 0.00000 0.00003 0.00003 2.08314 R7 2.63237 0.00004 0.00000 0.00005 0.00005 2.63241 R8 2.07993 0.00000 0.00000 -0.00002 -0.00002 2.07991 R9 2.81676 -0.00003 0.00000 -0.00001 -0.00001 2.81675 R10 2.08317 0.00002 0.00000 0.00003 0.00003 2.08319 R11 2.66138 0.00008 0.00000 -0.00007 -0.00007 2.66131 R12 2.81418 0.00010 0.00000 -0.00002 -0.00002 2.81415 R13 2.06557 -0.00001 0.00000 -0.00008 -0.00008 2.06549 R14 2.87808 -0.00001 0.00000 0.00003 0.00003 2.87811 R15 2.12794 0.00000 0.00000 0.00013 0.00013 2.12807 R16 2.12095 0.00012 0.00000 0.00010 0.00010 2.12106 R17 2.81401 0.00002 0.00000 0.00022 0.00022 2.81423 R18 2.06519 0.00000 0.00000 0.00008 0.00008 2.06527 R19 2.12101 0.00000 0.00000 0.00001 0.00001 2.12102 R20 2.12808 0.00000 0.00000 0.00002 0.00002 2.12810 R21 2.66278 -0.00001 0.00000 -0.00013 -0.00013 2.66265 R22 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30654 R23 2.66247 0.00000 0.00000 0.00008 0.00008 2.66255 R24 2.30651 0.00005 0.00000 0.00001 0.00001 2.30652 R25 4.20793 0.00017 0.00000 0.00496 0.00496 4.21289 A1 2.06336 0.00002 0.00000 0.00001 0.00001 2.06336 A2 2.10723 -0.00001 0.00000 -0.00001 -0.00001 2.10722 A3 2.09994 0.00000 0.00000 0.00001 0.00001 2.09995 A4 1.68902 0.00015 0.00000 -0.00091 -0.00091 1.68811 A5 2.09239 -0.00003 0.00000 0.00031 0.00031 2.09270 A6 2.09373 0.00002 0.00000 0.00036 0.00036 2.09408 A7 1.65447 -0.00001 0.00000 0.00126 0.00125 1.65572 A8 1.71132 -0.00011 0.00000 -0.00065 -0.00064 1.71067 A9 2.02993 0.00000 0.00000 -0.00053 -0.00053 2.02940 A10 2.06340 -0.00002 0.00000 -0.00003 -0.00003 2.06337 A11 2.10001 0.00001 0.00000 -0.00003 -0.00003 2.09998 A12 2.10709 0.00001 0.00000 0.00005 0.00005 2.10714 A13 2.09367 0.00004 0.00000 -0.00053 -0.00053 2.09314 A14 2.09375 0.00001 0.00000 0.00014 0.00015 2.09390 A15 2.02917 -0.00005 0.00000 0.00009 0.00009 2.02926 A16 1.86753 -0.00001 0.00000 0.00010 0.00010 1.86764 A17 2.20140 0.00004 0.00000 0.00035 0.00035 2.20176 A18 2.10414 -0.00004 0.00000 -0.00044 -0.00043 2.10371 A19 1.98236 -0.00001 0.00000 -0.00019 -0.00020 1.98216 A20 1.87606 -0.00006 0.00000 -0.00054 -0.00054 1.87552 A21 1.92011 0.00008 0.00000 0.00126 0.00126 1.92137 A22 1.90395 0.00002 0.00000 -0.00026 -0.00026 1.90368 A23 1.91868 -0.00005 0.00000 0.00033 0.00033 1.91901 A24 1.85800 0.00002 0.00000 -0.00067 -0.00066 1.85734 A25 1.87806 0.00004 0.00000 -0.00024 -0.00025 1.87781 A26 1.74142 0.00013 0.00000 0.00292 0.00293 1.74435 A27 1.54832 -0.00013 0.00000 -0.00177 -0.00177 1.54655 A28 1.86761 -0.00003 0.00000 -0.00013 -0.00013 1.86749 A29 2.20138 0.00003 0.00000 0.00047 0.00047 2.20185 A30 2.10438 -0.00002 0.00000 -0.00063 -0.00063 2.10375 A31 1.98180 0.00001 0.00000 0.00018 0.00018 1.98198 A32 1.92165 -0.00004 0.00000 -0.00013 -0.00013 1.92151 A33 1.87519 0.00003 0.00000 -0.00010 -0.00009 1.87510 A34 1.91879 0.00004 0.00000 0.00033 0.00033 1.91912 A35 1.90386 -0.00004 0.00000 -0.00032 -0.00031 1.90355 A36 1.85785 0.00000 0.00000 0.00001 0.00001 1.85787 A37 1.90258 0.00004 0.00000 0.00008 0.00008 1.90265 A38 2.35227 -0.00002 0.00000 -0.00015 -0.00015 2.35212 A39 2.02831 -0.00002 0.00000 0.00007 0.00007 2.02838 A40 1.88436 0.00001 0.00000 -0.00003 -0.00003 1.88433 A41 1.90265 -0.00001 0.00000 -0.00002 -0.00002 1.90262 A42 2.35194 0.00003 0.00000 0.00004 0.00004 2.35198 A43 2.02857 -0.00002 0.00000 -0.00003 -0.00003 2.02854 A44 1.82195 0.00003 0.00000 0.00278 0.00277 1.82472 A45 1.74902 0.00009 0.00000 -0.00266 -0.00266 1.74635 D1 1.14856 0.00009 0.00000 0.00157 0.00156 1.15012 D2 -0.58833 0.00003 0.00000 0.00058 0.00058 -0.58775 D3 2.95274 0.00006 0.00000 0.00033 0.00033 2.95307 D4 -1.82330 0.00005 0.00000 0.00154 0.00153 -1.82176 D5 2.72300 -0.00002 0.00000 0.00055 0.00055 2.72355 D6 -0.01912 0.00002 0.00000 0.00030 0.00030 -0.01882 D7 -0.00124 -0.00002 0.00000 0.00037 0.00036 -0.00088 D8 -2.97363 -0.00003 0.00000 0.00043 0.00043 -2.97321 D9 2.97135 0.00002 0.00000 0.00039 0.00039 2.97174 D10 -0.00104 0.00002 0.00000 0.00046 0.00045 -0.00059 D11 -0.99923 0.00000 0.00000 -0.00578 -0.00578 -1.00501 D12 0.94632 0.00003 0.00000 -0.00481 -0.00480 0.94152 D13 3.05506 0.00000 0.00000 -0.00555 -0.00555 3.04951 D14 1.11082 -0.00001 0.00000 -0.00539 -0.00539 1.10543 D15 3.05637 0.00003 0.00000 -0.00441 -0.00441 3.05196 D16 -1.11808 0.00000 0.00000 -0.00516 -0.00516 -1.12324 D17 -3.12243 -0.00004 0.00000 -0.00579 -0.00579 -3.12822 D18 -1.17688 0.00000 0.00000 -0.00481 -0.00481 -1.18169 D19 0.93186 -0.00003 0.00000 -0.00556 -0.00556 0.92630 D20 0.56718 0.00002 0.00000 -0.00298 -0.00298 0.56420 D21 2.72711 0.00005 0.00000 -0.00252 -0.00252 2.72458 D22 -1.53967 0.00005 0.00000 -0.00263 -0.00263 -1.54230 D23 -1.18940 -0.00014 0.00000 -0.00272 -0.00272 -1.19212 D24 0.97053 -0.00011 0.00000 -0.00227 -0.00227 0.96826 D25 2.98693 -0.00012 0.00000 -0.00238 -0.00238 2.98456 D26 -2.95977 -0.00001 0.00000 -0.00255 -0.00255 -2.96231 D27 -0.79984 0.00002 0.00000 -0.00209 -0.00209 -0.80193 D28 1.21656 0.00001 0.00000 -0.00220 -0.00220 1.21436 D29 0.58636 0.00001 0.00000 0.00111 0.00111 0.58747 D30 -2.95332 -0.00001 0.00000 0.00028 0.00028 -2.95304 D31 -2.72515 0.00001 0.00000 0.00104 0.00104 -2.72411 D32 0.01835 0.00000 0.00000 0.00021 0.00021 0.01856 D33 -0.55638 0.00003 0.00000 -0.00349 -0.00349 -0.55987 D34 1.55153 0.00001 0.00000 -0.00432 -0.00432 1.54721 D35 -2.71539 0.00005 0.00000 -0.00475 -0.00475 -2.72014 D36 2.96907 0.00004 0.00000 -0.00271 -0.00271 2.96637 D37 -1.20620 0.00002 0.00000 -0.00354 -0.00354 -1.20973 D38 0.81007 0.00005 0.00000 -0.00397 -0.00397 0.80610 D39 1.85613 0.00017 0.00000 0.00485 0.00486 1.86099 D40 -0.00194 0.00001 0.00000 0.00171 0.00171 -0.00022 D41 -2.65240 0.00004 0.00000 0.00253 0.00253 -2.64987 D42 -1.77728 0.00013 0.00000 0.00476 0.00476 -1.77252 D43 2.64783 -0.00003 0.00000 0.00162 0.00162 2.64945 D44 -0.00263 0.00000 0.00000 0.00243 0.00243 -0.00020 D45 -0.00368 -0.00002 0.00000 -0.00168 -0.00168 -0.00536 D46 3.12869 -0.00003 0.00000 -0.00304 -0.00304 3.12564 D47 -2.68641 0.00000 0.00000 -0.00185 -0.00185 -2.68826 D48 0.44595 -0.00002 0.00000 -0.00321 -0.00321 0.44274 D49 1.25328 -0.00008 0.00000 0.00551 0.00551 1.25879 D50 -2.44036 -0.00011 0.00000 0.00558 0.00558 -2.43477 D51 -0.00711 -0.00006 0.00000 0.00416 0.00416 -0.00296 D52 -2.16859 -0.00005 0.00000 0.00395 0.00395 -2.16464 D53 2.08352 -0.00005 0.00000 0.00393 0.00393 2.08745 D54 -2.09927 0.00000 0.00000 0.00516 0.00516 -2.09411 D55 2.02244 0.00002 0.00000 0.00495 0.00495 2.02739 D56 -0.00864 0.00002 0.00000 0.00493 0.00493 -0.00370 D57 2.15268 -0.00001 0.00000 0.00592 0.00592 2.15859 D58 -0.00880 0.00000 0.00000 0.00572 0.00571 -0.00309 D59 -2.03988 0.00001 0.00000 0.00570 0.00570 -2.03418 D60 0.58341 0.00013 0.00000 0.00578 0.00578 0.58920 D61 -1.61223 0.00012 0.00000 0.00490 0.00490 -1.60733 D62 2.61106 0.00011 0.00000 0.00541 0.00541 2.61647 D63 -1.94677 -0.00010 0.00000 -0.00208 -0.00207 -1.94885 D64 1.20372 -0.00005 0.00000 -0.00168 -0.00168 1.20204 D65 0.00695 -0.00001 0.00000 -0.00121 -0.00121 0.00574 D66 -3.12574 0.00004 0.00000 -0.00082 -0.00082 -3.12656 D67 2.69025 -0.00002 0.00000 -0.00161 -0.00161 2.68864 D68 -0.44244 0.00003 0.00000 -0.00122 -0.00122 -0.44366 D69 -0.00925 0.00000 0.00000 0.00015 0.00015 -0.00909 D70 3.12530 -0.00004 0.00000 -0.00016 -0.00016 3.12514 D71 0.00804 0.00001 0.00000 0.00092 0.00092 0.00895 D72 -3.12625 0.00002 0.00000 0.00199 0.00199 -3.12426 D73 0.36017 -0.00001 0.00000 -0.00836 -0.00836 0.35181 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.017960 0.001800 NO RMS Displacement 0.004144 0.001200 NO Predicted change in Energy=-2.065421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759713 0.972205 1.393977 2 6 0 1.336194 1.321400 0.174929 3 6 0 0.588962 -0.384942 1.679531 4 6 0 1.003493 -1.315304 0.729230 5 6 0 -0.435276 -0.782554 -0.795058 6 6 0 2.194938 -1.030516 -0.119959 7 6 0 -0.263743 0.585535 -1.081811 8 6 0 2.382883 0.448924 -0.429081 9 6 0 -1.418249 1.305398 -0.476244 10 8 0 -2.255561 0.371818 0.166143 11 6 0 -1.695614 -0.908777 -0.011928 12 8 0 -2.316142 -1.841058 0.473414 13 8 0 -1.775609 2.471562 -0.429987 14 1 0 0.304286 1.737621 2.040607 15 1 0 1.323714 2.371694 -0.159585 16 1 0 -0.001787 -0.698800 2.553553 17 1 0 0.725144 -2.376274 0.839246 18 1 0 -0.069479 -1.618329 -1.397009 19 1 0 3.100993 -1.409293 0.431184 20 1 0 2.136538 -1.616967 -1.075196 21 1 0 0.259198 1.002568 -1.946124 22 1 0 2.422255 0.606249 -1.539698 23 1 0 3.378093 0.785860 -0.023831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392962 0.000000 3 C 1.397335 2.394532 0.000000 4 C 2.394580 2.714801 1.393012 0.000000 5 C 3.049434 2.916437 2.707536 2.162714 0.000000 6 C 2.891844 2.521092 2.496816 1.490560 2.726769 7 C 2.706751 2.163491 3.048597 2.915295 1.408303 8 C 2.496406 1.490503 2.891319 2.521289 3.097176 9 C 2.890027 2.830413 3.396102 3.766441 2.329683 10 O 3.310576 3.715170 3.309734 3.712799 2.360067 11 C 3.397541 3.768350 2.890454 2.828384 1.489186 12 O 4.268813 4.840433 3.466211 3.370732 2.503419 13 O 3.464502 3.372257 4.266249 4.838135 3.538226 14 H 1.100639 2.172286 2.171793 3.395430 3.865130 15 H 2.165692 1.102349 3.394296 3.806112 3.667036 16 H 2.171809 3.395475 1.100639 2.172284 3.377592 17 H 3.394294 3.806244 2.165648 1.102379 2.560756 18 H 3.897181 3.617860 3.379332 2.400829 1.093010 19 H 3.475643 3.261420 2.986296 2.120654 3.794953 20 H 3.833572 3.292015 3.391371 2.151917 2.718263 21 H 3.377530 2.400092 3.896063 3.617185 2.234706 22 H 3.391817 2.151956 3.834953 3.294433 3.263242 23 H 2.983424 2.120297 3.471523 3.258944 4.194818 6 7 8 9 10 6 C 0.000000 7 C 3.095463 0.000000 8 C 1.523030 2.729349 0.000000 9 C 4.317239 1.489228 3.896713 0.000000 10 O 4.674969 2.360170 4.677114 1.409015 0.000000 11 C 3.893955 2.329779 4.318738 2.279274 1.408961 12 O 4.621570 3.538279 5.304653 3.407088 2.234928 13 O 5.303387 2.503540 4.624297 1.220567 2.234872 14 H 3.988131 3.376308 3.475725 3.080337 3.454251 15 H 3.512212 2.561422 2.211676 2.958990 4.113006 16 H 3.476104 3.864454 3.987483 3.899082 3.453324 17 H 2.211659 3.666152 3.512619 4.458627 4.109706 18 H 2.665326 2.234749 3.350298 3.348906 3.344112 19 H 1.126128 4.194036 2.169955 5.349441 5.651130 20 H 1.122414 3.257669 2.178544 4.640633 4.978627 21 H 3.348940 1.092896 2.667954 2.250797 3.344179 22 H 2.178608 2.724825 1.122396 4.045889 4.984658 23 H 2.169866 3.797686 1.126143 4.845564 5.652042 11 12 13 14 15 11 C 0.000000 12 O 1.220557 0.000000 13 O 3.407031 4.439257 0.000000 14 H 3.900758 4.704219 3.311868 0.000000 15 H 4.460900 5.603260 3.112699 2.506417 0.000000 16 H 3.081368 3.314811 4.700974 2.508573 4.306507 17 H 2.956030 3.109616 5.600557 4.306335 4.888676 18 H 2.250828 2.931823 4.535771 4.818641 4.403690 19 H 4.842964 5.434478 6.291574 4.507203 4.219430 20 H 4.039488 4.719615 5.695372 4.931393 4.172343 21 H 3.348977 4.535720 2.932074 4.054178 2.489864 22 H 4.646098 5.700381 4.725771 4.310961 2.495656 23 H 5.349246 6.290649 5.437573 3.823093 2.598802 16 17 18 19 20 16 H 0.000000 17 H 2.506232 0.000000 18 H 4.056729 2.491333 0.000000 19 H 3.825767 2.597350 3.665770 0.000000 20 H 4.310833 2.496732 2.229367 1.800689 0.000000 21 H 4.817662 4.403632 2.697899 4.420912 3.338396 22 H 4.932934 4.175525 3.343328 2.899564 2.289123 23 H 4.502301 4.216886 4.421707 2.258875 2.901793 21 22 23 21 H 0.000000 22 H 2.236306 0.000000 23 H 3.670106 1.801039 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844994 0.700280 1.435069 2 6 0 1.304233 1.357298 0.295871 3 6 0 0.843799 -0.697054 1.436670 4 6 0 1.300927 -1.357499 0.298546 5 6 0 -0.277754 -0.704556 -1.027638 6 6 0 2.399728 -0.763645 -0.514929 7 6 0 -0.277072 0.703747 -1.028152 8 6 0 2.402954 0.759382 -0.514626 9 6 0 -1.465681 1.139993 -0.244125 10 8 0 -2.153575 0.000787 0.218841 11 6 0 -1.466521 -1.139281 -0.243084 12 8 0 -1.949024 -2.219002 0.058834 13 8 0 -1.947031 2.220255 0.057737 14 1 0 0.347261 1.257239 2.243439 15 1 0 1.154827 2.444227 0.188926 16 1 0 0.345598 -1.251331 2.246594 17 1 0 1.149445 -2.444443 0.194397 18 1 0 0.141598 -1.349831 -1.803805 19 1 0 3.373965 -1.133784 -0.088287 20 1 0 2.349192 -1.146321 -1.568883 21 1 0 0.142983 1.348068 -1.804571 22 1 0 2.357301 1.142788 -1.568519 23 1 0 3.377221 1.125085 -0.084204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575635 0.8587636 0.6513687 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 468.6630950141 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001213 -0.000152 0.000270 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515041563823E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 0.000023784 0.000084344 -0.000093747 2 6 0.000074174 -0.000014208 0.000159917 3 6 0.000004191 -0.000156791 -0.000096366 4 6 0.000145176 0.000056267 0.000118169 5 6 -0.000058582 0.000070874 -0.000072099 6 6 0.000041181 -0.000008333 0.000023136 7 6 -0.000113255 -0.000082178 -0.000089881 8 6 -0.000055378 -0.000029740 0.000012114 9 6 0.000020789 -0.000000166 0.000058961 10 8 -0.000003098 0.000017500 -0.000000967 11 6 -0.000062691 0.000011161 -0.000100613 12 8 -0.000016783 -0.000007450 0.000031308 13 8 -0.000019440 -0.000008741 -0.000032527 14 1 -0.000001149 0.000003213 -0.000000985 15 1 0.000007427 -0.000007564 -0.000002418 16 1 -0.000001579 -0.000001316 -0.000002877 17 1 0.000019080 0.000010742 -0.000007018 18 1 -0.000005702 0.000035443 0.000089734 19 1 -0.000003369 0.000014679 0.000016687 20 1 -0.000008540 0.000004987 -0.000017261 21 1 0.000034836 0.000015225 0.000032008 22 1 -0.000027541 -0.000014683 0.000000084 23 1 0.000006469 0.000006733 -0.000025359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159917 RMS 0.000054357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138647 RMS 0.000037526 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06224 0.00062 0.00470 0.00916 0.00989 Eigenvalues --- 0.01180 0.01319 0.01583 0.01753 0.02109 Eigenvalues --- 0.02232 0.02413 0.02822 0.02871 0.03512 Eigenvalues --- 0.03606 0.03800 0.03946 0.04180 0.04365 Eigenvalues --- 0.04937 0.05026 0.06161 0.06401 0.06610 Eigenvalues --- 0.07701 0.08311 0.08472 0.10166 0.10778 Eigenvalues --- 0.10867 0.11226 0.12375 0.12811 0.16058 Eigenvalues --- 0.16360 0.17590 0.18059 0.20447 0.27733 Eigenvalues --- 0.30204 0.31171 0.31577 0.32320 0.33600 Eigenvalues --- 0.34548 0.35189 0.35411 0.35879 0.36529 Eigenvalues --- 0.37215 0.37526 0.39145 0.41301 0.42449 Eigenvalues --- 0.43308 0.46391 0.52018 0.56170 0.64263 Eigenvalues --- 0.71401 1.17511 1.18537 Eigenvectors required to have negative eigenvalues: R4 D48 D50 D41 D33 1 -0.63249 0.19578 -0.18756 0.18468 -0.16981 D43 D31 D47 D29 D67 1 -0.16617 0.16355 0.15195 0.14072 -0.14017 RFO step: Lambda0=4.468384300D-07 Lambda=-3.37208442D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00475308 RMS(Int)= 0.00001687 Iteration 2 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 -0.00008 0.00000 -0.00039 -0.00039 2.63193 R2 2.64058 0.00010 0.00000 0.00018 0.00019 2.64077 R3 2.07991 0.00000 0.00000 0.00002 0.00002 2.07993 R4 4.08841 0.00014 0.00000 0.00048 0.00048 4.08889 R5 2.81664 0.00000 0.00000 0.00018 0.00018 2.81682 R6 2.08314 -0.00001 0.00000 0.00005 0.00005 2.08318 R7 2.63241 -0.00011 0.00000 -0.00039 -0.00039 2.63202 R8 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R9 2.81675 -0.00011 0.00000 -0.00013 -0.00013 2.81662 R10 2.08319 -0.00002 0.00000 -0.00008 -0.00008 2.08311 R11 2.66131 -0.00006 0.00000 -0.00047 -0.00048 2.66083 R12 2.81415 0.00004 0.00000 0.00016 0.00016 2.81431 R13 2.06549 -0.00004 0.00000 -0.00036 -0.00036 2.06513 R14 2.87811 -0.00006 0.00000 0.00010 0.00011 2.87822 R15 2.12807 0.00000 0.00000 0.00002 0.00002 2.12809 R16 2.12106 0.00001 0.00000 0.00019 0.00019 2.12125 R17 2.81423 0.00002 0.00000 0.00001 0.00001 2.81424 R18 2.06527 0.00000 0.00000 0.00003 0.00003 2.06530 R19 2.12102 0.00000 0.00000 0.00017 0.00017 2.12120 R20 2.12810 0.00000 0.00000 -0.00009 -0.00009 2.12801 R21 2.66265 -0.00003 0.00000 -0.00003 -0.00003 2.66263 R22 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30652 R23 2.66255 -0.00001 0.00000 0.00006 0.00006 2.66261 R24 2.30652 0.00003 0.00000 0.00001 0.00001 2.30653 R25 4.21289 0.00008 0.00000 0.00681 0.00681 4.21971 A1 2.06336 -0.00002 0.00000 0.00026 0.00026 2.06362 A2 2.10722 0.00001 0.00000 -0.00014 -0.00014 2.10708 A3 2.09995 0.00002 0.00000 -0.00012 -0.00012 2.09983 A4 1.68811 0.00006 0.00000 -0.00013 -0.00012 1.68799 A5 2.09270 -0.00001 0.00000 0.00155 0.00154 2.09423 A6 2.09408 0.00003 0.00000 -0.00035 -0.00035 2.09373 A7 1.65572 -0.00001 0.00000 -0.00225 -0.00226 1.65346 A8 1.71067 -0.00005 0.00000 0.00102 0.00102 1.71169 A9 2.02940 -0.00001 0.00000 -0.00067 -0.00066 2.02873 A10 2.06337 0.00000 0.00000 -0.00011 -0.00012 2.06326 A11 2.09998 0.00000 0.00000 -0.00003 -0.00003 2.09995 A12 2.10714 0.00000 0.00000 0.00024 0.00024 2.10738 A13 2.09314 0.00004 0.00000 -0.00068 -0.00069 2.09244 A14 2.09390 0.00000 0.00000 0.00026 0.00027 2.09417 A15 2.02926 -0.00003 0.00000 0.00002 0.00002 2.02928 A16 1.86764 0.00000 0.00000 -0.00003 -0.00003 1.86761 A17 2.20176 0.00001 0.00000 0.00044 0.00043 2.20218 A18 2.10371 -0.00001 0.00000 -0.00005 -0.00004 2.10367 A19 1.98216 0.00000 0.00000 -0.00014 -0.00015 1.98201 A20 1.87552 -0.00002 0.00000 -0.00040 -0.00039 1.87513 A21 1.92137 -0.00001 0.00000 -0.00015 -0.00015 1.92122 A22 1.90368 0.00001 0.00000 -0.00001 -0.00001 1.90368 A23 1.91901 -0.00001 0.00000 0.00022 0.00023 1.91924 A24 1.85734 0.00003 0.00000 0.00050 0.00050 1.85784 A25 1.87781 -0.00001 0.00000 -0.00187 -0.00188 1.87593 A26 1.74435 0.00007 0.00000 0.00270 0.00271 1.74706 A27 1.54655 -0.00007 0.00000 -0.00004 -0.00005 1.54650 A28 1.86749 -0.00001 0.00000 0.00017 0.00017 1.86765 A29 2.20185 0.00003 0.00000 0.00022 0.00022 2.20207 A30 2.10375 -0.00001 0.00000 -0.00071 -0.00071 2.10304 A31 1.98198 0.00003 0.00000 0.00017 0.00014 1.98213 A32 1.92151 -0.00003 0.00000 -0.00058 -0.00058 1.92094 A33 1.87510 0.00001 0.00000 0.00079 0.00080 1.87590 A34 1.91912 0.00001 0.00000 -0.00040 -0.00039 1.91872 A35 1.90355 -0.00003 0.00000 0.00041 0.00041 1.90396 A36 1.85787 0.00000 0.00000 -0.00037 -0.00038 1.85749 A37 1.90265 0.00003 0.00000 -0.00006 -0.00006 1.90259 A38 2.35212 -0.00001 0.00000 -0.00002 -0.00002 2.35210 A39 2.02838 -0.00001 0.00000 0.00007 0.00007 2.02845 A40 1.88433 -0.00002 0.00000 -0.00005 -0.00005 1.88428 A41 1.90262 0.00000 0.00000 -0.00003 -0.00003 1.90259 A42 2.35198 0.00002 0.00000 0.00012 0.00012 2.35210 A43 2.02854 -0.00002 0.00000 -0.00008 -0.00008 2.02846 A44 1.82472 0.00006 0.00000 0.00530 0.00529 1.83000 A45 1.74635 0.00004 0.00000 -0.00576 -0.00576 1.74059 D1 1.15012 0.00006 0.00000 -0.00014 -0.00014 1.14998 D2 -0.58775 0.00003 0.00000 0.00225 0.00225 -0.58550 D3 2.95307 0.00004 0.00000 0.00089 0.00090 2.95397 D4 -1.82176 0.00003 0.00000 -0.00014 -0.00015 -1.82191 D5 2.72355 0.00001 0.00000 0.00225 0.00225 2.72580 D6 -0.01882 0.00001 0.00000 0.00089 0.00090 -0.01792 D7 -0.00088 0.00001 0.00000 0.00235 0.00235 0.00148 D8 -2.97321 -0.00001 0.00000 0.00172 0.00171 -2.97149 D9 2.97174 0.00003 0.00000 0.00235 0.00235 2.97409 D10 -0.00059 0.00002 0.00000 0.00171 0.00171 0.00113 D11 -1.00501 0.00004 0.00000 -0.00232 -0.00232 -1.00733 D12 0.94152 0.00005 0.00000 -0.00161 -0.00161 0.93991 D13 3.04951 0.00003 0.00000 -0.00214 -0.00213 3.04737 D14 1.10543 0.00003 0.00000 -0.00118 -0.00119 1.10423 D15 3.05196 0.00004 0.00000 -0.00048 -0.00049 3.05147 D16 -1.12324 0.00002 0.00000 -0.00100 -0.00101 -1.12425 D17 -3.12822 0.00001 0.00000 -0.00215 -0.00216 -3.13038 D18 -1.18169 0.00002 0.00000 -0.00145 -0.00145 -1.18314 D19 0.92630 0.00000 0.00000 -0.00197 -0.00197 0.92432 D20 0.56420 -0.00001 0.00000 -0.00974 -0.00974 0.55446 D21 2.72458 0.00000 0.00000 -0.01060 -0.01060 2.71398 D22 -1.54230 -0.00001 0.00000 -0.01090 -0.01090 -1.55321 D23 -1.19212 -0.00007 0.00000 -0.00853 -0.00854 -1.20066 D24 0.96826 -0.00007 0.00000 -0.00939 -0.00940 0.95887 D25 2.98456 -0.00007 0.00000 -0.00970 -0.00970 2.97486 D26 -2.96231 -0.00001 0.00000 -0.00839 -0.00839 -2.97070 D27 -0.80193 0.00000 0.00000 -0.00925 -0.00925 -0.81118 D28 1.21436 0.00000 0.00000 -0.00955 -0.00955 1.20481 D29 0.58747 -0.00003 0.00000 0.00039 0.00039 0.58786 D30 -2.95304 0.00000 0.00000 -0.00076 -0.00076 -2.95380 D31 -2.72411 -0.00001 0.00000 0.00100 0.00100 -2.72311 D32 0.01856 0.00001 0.00000 -0.00015 -0.00015 0.01842 D33 -0.55987 0.00003 0.00000 -0.00794 -0.00793 -0.56780 D34 1.54721 0.00003 0.00000 -0.00830 -0.00831 1.53891 D35 -2.72014 0.00005 0.00000 -0.00801 -0.00801 -2.72815 D36 2.96637 0.00000 0.00000 -0.00689 -0.00689 2.95948 D37 -1.20973 0.00000 0.00000 -0.00726 -0.00726 -1.21700 D38 0.80610 0.00002 0.00000 -0.00696 -0.00697 0.79913 D39 1.86099 0.00009 0.00000 0.00414 0.00415 1.86514 D40 -0.00022 0.00002 0.00000 0.00180 0.00180 0.00158 D41 -2.64987 0.00001 0.00000 0.00267 0.00267 -2.64720 D42 -1.77252 0.00009 0.00000 0.00484 0.00485 -1.76767 D43 2.64945 0.00001 0.00000 0.00250 0.00250 2.65196 D44 -0.00020 0.00001 0.00000 0.00337 0.00337 0.00318 D45 -0.00536 -0.00001 0.00000 -0.00140 -0.00140 -0.00675 D46 3.12564 0.00001 0.00000 -0.00113 -0.00113 3.12452 D47 -2.68826 -0.00002 0.00000 -0.00221 -0.00221 -2.69047 D48 0.44274 0.00000 0.00000 -0.00194 -0.00194 0.44080 D49 1.25879 -0.00007 0.00000 0.00357 0.00357 1.26237 D50 -2.43477 -0.00007 0.00000 0.00439 0.00439 -2.43039 D51 -0.00296 -0.00002 0.00000 0.01176 0.01176 0.00880 D52 -2.16464 -0.00001 0.00000 0.01271 0.01271 -2.15193 D53 2.08745 0.00000 0.00000 0.01315 0.01315 2.10060 D54 -2.09411 0.00000 0.00000 0.01235 0.01235 -2.08176 D55 2.02739 0.00001 0.00000 0.01331 0.01331 2.04070 D56 -0.00370 0.00002 0.00000 0.01375 0.01375 0.01004 D57 2.15859 -0.00003 0.00000 0.01163 0.01162 2.17022 D58 -0.00309 -0.00002 0.00000 0.01258 0.01258 0.00949 D59 -2.03418 -0.00002 0.00000 0.01302 0.01302 -2.02117 D60 0.58920 0.00007 0.00000 0.00672 0.00671 0.59590 D61 -1.60733 0.00008 0.00000 0.00685 0.00685 -1.60049 D62 2.61647 0.00006 0.00000 0.00646 0.00645 2.62292 D63 -1.94885 -0.00003 0.00000 -0.00074 -0.00074 -1.94959 D64 1.20204 0.00000 0.00000 -0.00025 -0.00025 1.20178 D65 0.00574 -0.00001 0.00000 -0.00165 -0.00165 0.00409 D66 -3.12656 0.00002 0.00000 -0.00116 -0.00116 -3.12773 D67 2.68864 0.00001 0.00000 -0.00217 -0.00217 2.68647 D68 -0.44366 0.00004 0.00000 -0.00168 -0.00168 -0.44534 D69 -0.00909 0.00000 0.00000 0.00077 0.00077 -0.00832 D70 3.12514 -0.00002 0.00000 0.00038 0.00038 3.12553 D71 0.00895 0.00000 0.00000 0.00036 0.00036 0.00931 D72 -3.12426 -0.00001 0.00000 0.00014 0.00014 -3.12411 D73 0.35181 0.00003 0.00000 -0.00756 -0.00756 0.34425 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.025983 0.001800 NO RMS Displacement 0.004757 0.001200 NO Predicted change in Energy=-1.467812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761374 0.971587 1.394856 2 6 0 1.337797 1.320842 0.176031 3 6 0 0.588167 -0.385529 1.679559 4 6 0 1.003053 -1.315828 0.729656 5 6 0 -0.433863 -0.779789 -0.795333 6 6 0 2.196763 -1.031561 -0.116399 7 6 0 -0.264258 0.588597 -1.080565 8 6 0 2.380788 0.446946 -0.432537 9 6 0 -1.420048 1.306346 -0.474929 10 8 0 -2.257510 0.370734 0.164269 11 6 0 -1.695797 -0.908940 -0.015098 12 8 0 -2.316314 -1.842743 0.467342 13 8 0 -1.778459 2.472109 -0.426939 14 1 0 0.307675 1.737328 2.042334 15 1 0 1.327603 2.371727 -0.156782 16 1 0 -0.004088 -0.698863 2.552736 17 1 0 0.723808 -2.376613 0.838750 18 1 0 -0.064884 -1.614558 -1.396388 19 1 0 3.101726 -1.404151 0.440743 20 1 0 2.143900 -1.623439 -1.068726 21 1 0 0.257792 1.007511 -1.944527 22 1 0 2.410536 0.599803 -1.544171 23 1 0 3.379183 0.786507 -0.037581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392759 0.000000 3 C 1.397433 2.394628 0.000000 4 C 2.394404 2.714882 1.392804 0.000000 5 C 3.048416 2.914615 2.706488 2.162789 0.000000 6 C 2.890820 2.521337 2.496078 1.490490 2.728468 7 C 2.706715 2.163746 3.048579 2.917158 1.408050 8 C 2.497422 1.490597 2.892656 2.521155 3.091725 9 C 2.892535 2.833667 3.396643 3.768055 2.329631 10 O 3.314970 3.718746 3.311482 3.714219 2.360133 11 C 3.400300 3.769768 2.891766 2.829135 1.489270 12 O 4.272341 4.842072 3.468278 3.371148 2.503566 13 O 3.467168 3.376395 4.266655 4.839731 3.538149 14 H 1.100650 2.172027 2.171820 3.395355 3.864986 15 H 2.165315 1.102374 3.394315 3.806464 3.666411 16 H 2.171871 3.395378 1.100628 2.172234 3.376510 17 H 3.394276 3.806226 2.165589 1.102336 2.561303 18 H 3.893827 3.613390 3.376158 2.397872 1.092818 19 H 3.468676 3.256855 2.981650 2.120307 3.797117 20 H 3.835984 3.296667 3.392020 2.151821 2.726050 21 H 3.377330 2.400281 3.896627 3.620024 2.234609 22 H 3.390551 2.151688 3.832015 3.289520 3.248790 23 H 2.989825 2.120944 3.480231 3.264117 4.191276 6 7 8 9 10 6 C 0.000000 7 C 3.100186 0.000000 8 C 1.523087 2.726953 0.000000 9 C 4.321537 1.489231 3.897015 0.000000 10 O 4.678221 2.360112 4.677157 1.409001 0.000000 11 C 3.895808 2.329623 4.316391 2.279248 1.408992 12 O 4.622406 3.538130 5.302379 3.407040 2.234903 13 O 5.307969 2.503528 4.626085 1.220560 2.234904 14 H 3.986920 3.376268 3.476762 3.083405 3.460474 15 H 3.512754 2.562606 2.211339 2.964093 4.118262 16 H 3.475445 3.863433 3.989032 3.897763 3.453508 17 H 2.211577 3.667767 3.512014 4.459378 4.109877 18 H 2.663326 2.234588 3.340676 3.349214 3.344345 19 H 1.126138 4.197054 2.170007 5.350859 5.652261 20 H 1.122515 3.269934 2.178840 4.651662 4.986924 21 H 3.355514 1.092911 2.665981 2.250371 3.343539 22 H 2.178436 2.714696 1.122488 4.039289 4.976132 23 H 2.170184 3.794950 1.126093 4.847074 5.655609 11 12 13 14 15 11 C 0.000000 12 O 1.220564 0.000000 13 O 3.407043 4.439254 0.000000 14 H 3.905081 4.709865 3.314992 0.000000 15 H 4.463608 5.606195 3.119405 2.505760 0.000000 16 H 3.082171 3.317185 4.699141 2.508532 4.306207 17 H 2.955944 3.108906 5.601198 4.306541 4.889007 18 H 2.250719 2.931637 4.536190 4.816508 4.400694 19 H 4.844507 5.435828 6.292414 4.498967 4.214475 20 H 4.045234 4.722405 5.707040 4.934083 4.178436 21 H 3.348431 4.535094 2.931628 4.053416 2.490303 22 H 4.634257 5.688174 4.722438 4.310337 2.497459 23 H 5.350745 6.293376 5.440049 3.829396 2.595402 16 17 18 19 20 16 H 0.000000 17 H 2.506477 0.000000 18 H 4.054353 2.489700 0.000000 19 H 3.821522 2.599728 3.666979 0.000000 20 H 4.310880 2.494474 2.232973 1.801115 0.000000 21 H 4.817226 4.406370 2.698114 4.426464 3.353554 22 H 4.929664 4.169223 3.324595 2.904042 2.289093 23 H 4.512492 4.221884 4.412830 2.259371 2.897761 21 22 23 21 H 0.000000 22 H 2.227288 0.000000 23 H 3.664474 1.800820 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847019 0.702599 1.434689 2 6 0 1.304848 1.358713 0.294652 3 6 0 0.844973 -0.694830 1.437332 4 6 0 1.302660 -1.356163 0.300202 5 6 0 -0.276044 -0.703195 -1.026066 6 6 0 2.402840 -0.762916 -0.511724 7 6 0 -0.278867 0.704852 -1.026751 8 6 0 2.400067 0.760144 -0.520266 9 6 0 -1.468616 1.138474 -0.242991 10 8 0 -2.155049 -0.002296 0.218245 11 6 0 -1.465328 -1.140771 -0.243726 12 8 0 -1.946404 -2.221563 0.056661 13 8 0 -1.951969 2.217686 0.059396 14 1 0 0.350777 1.260358 2.243440 15 1 0 1.156417 2.445839 0.188103 16 1 0 0.346235 -1.248166 2.247556 17 1 0 1.151433 -2.443158 0.196683 18 1 0 0.146764 -1.347777 -1.800662 19 1 0 3.376321 -1.126703 -0.077924 20 1 0 2.358490 -1.152175 -1.563651 21 1 0 0.138958 1.350325 -1.803437 22 1 0 2.344314 1.136840 -1.576188 23 1 0 3.376358 1.132555 -0.100445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576789 0.8581459 0.6509782 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 468.6221864524 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000201 -0.000136 -0.000595 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515036817661E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 0.000048403 0.000120082 -0.000075541 2 6 0.000210378 0.000045419 0.000145738 3 6 -0.000009854 -0.000103800 0.000000005 4 6 0.000249583 0.000014221 0.000289722 5 6 -0.000306796 -0.000058651 -0.000175507 6 6 -0.000008535 0.000041159 -0.000093714 7 6 -0.000134280 -0.000031755 -0.000145368 8 6 -0.000057735 -0.000059330 0.000018051 9 6 -0.000013855 0.000012869 0.000056837 10 8 0.000008773 -0.000001861 -0.000001088 11 6 -0.000007051 0.000029994 0.000016238 12 8 0.000009359 0.000006919 -0.000001608 13 8 -0.000014559 -0.000027765 -0.000022361 14 1 -0.000006760 -0.000001316 -0.000003969 15 1 -0.000020928 -0.000015028 -0.000032664 16 1 -0.000015212 0.000001399 -0.000003611 17 1 -0.000017019 -0.000012408 -0.000011146 18 1 -0.000010660 -0.000048303 -0.000078116 19 1 -0.000000842 -0.000009962 -0.000016580 20 1 0.000021297 0.000081227 0.000036225 21 1 0.000064255 0.000033898 0.000051598 22 1 0.000034476 0.000002085 0.000013490 23 1 -0.000022439 -0.000019094 0.000033370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306796 RMS 0.000082646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328727 RMS 0.000060073 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 4 5 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06032 0.00152 0.00454 0.00892 0.00984 Eigenvalues --- 0.01180 0.01367 0.01547 0.01722 0.02108 Eigenvalues --- 0.02232 0.02419 0.02826 0.02871 0.03512 Eigenvalues --- 0.03587 0.03788 0.03942 0.04177 0.04359 Eigenvalues --- 0.04936 0.05026 0.06144 0.06388 0.06600 Eigenvalues --- 0.07691 0.08284 0.08477 0.10087 0.10649 Eigenvalues --- 0.10842 0.11214 0.12326 0.12791 0.16033 Eigenvalues --- 0.16364 0.17555 0.18060 0.20287 0.27726 Eigenvalues --- 0.30215 0.31169 0.31576 0.32303 0.33602 Eigenvalues --- 0.34548 0.35189 0.35413 0.35878 0.36529 Eigenvalues --- 0.37212 0.37528 0.39138 0.41301 0.42434 Eigenvalues --- 0.43232 0.46389 0.52027 0.56174 0.64263 Eigenvalues --- 0.71406 1.17510 1.18535 Eigenvectors required to have negative eigenvalues: R4 D48 D50 D41 D43 1 -0.63477 0.20138 -0.18214 0.17932 -0.16590 D31 R25 D47 D33 D67 1 0.15926 -0.15787 0.15407 -0.15056 -0.13862 RFO step: Lambda0=2.876529717D-06 Lambda=-5.17832865D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00415754 RMS(Int)= 0.00001122 Iteration 2 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63193 -0.00003 0.00000 0.00047 0.00047 2.63240 R2 2.64077 0.00009 0.00000 -0.00027 -0.00027 2.64050 R3 2.07993 0.00000 0.00000 -0.00003 -0.00003 2.07990 R4 4.08889 0.00033 0.00000 -0.00231 -0.00231 4.08657 R5 2.81682 -0.00004 0.00000 -0.00013 -0.00013 2.81669 R6 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08316 R7 2.63202 -0.00006 0.00000 0.00035 0.00035 2.63237 R8 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R9 2.81662 -0.00003 0.00000 0.00006 0.00006 2.81668 R10 2.08311 0.00002 0.00000 0.00004 0.00004 2.08315 R11 2.66083 0.00007 0.00000 0.00066 0.00066 2.66148 R12 2.81431 0.00000 0.00000 -0.00009 -0.00009 2.81422 R13 2.06513 0.00007 0.00000 0.00019 0.00019 2.06531 R14 2.87822 -0.00009 0.00000 -0.00019 -0.00019 2.87802 R15 2.12809 -0.00001 0.00000 -0.00004 -0.00004 2.12806 R16 2.12125 0.00002 0.00000 -0.00015 -0.00015 2.12110 R17 2.81424 0.00003 0.00000 0.00000 0.00000 2.81424 R18 2.06530 0.00000 0.00000 0.00002 0.00002 2.06532 R19 2.12120 -0.00001 0.00000 -0.00012 -0.00012 2.12108 R20 2.12801 -0.00001 0.00000 0.00006 0.00006 2.12806 R21 2.66263 -0.00001 0.00000 -0.00006 -0.00006 2.66257 R22 2.30652 -0.00002 0.00000 0.00001 0.00001 2.30654 R23 2.66261 -0.00002 0.00000 -0.00005 -0.00005 2.66256 R24 2.30653 -0.00001 0.00000 0.00000 0.00000 2.30653 R25 4.21971 0.00016 0.00000 -0.00225 -0.00225 4.21746 A1 2.06362 0.00003 0.00000 -0.00033 -0.00033 2.06329 A2 2.10708 -0.00002 0.00000 0.00010 0.00010 2.10718 A3 2.09983 -0.00001 0.00000 0.00023 0.00024 2.10007 A4 1.68799 0.00016 0.00000 0.00063 0.00064 1.68863 A5 2.09423 -0.00002 0.00000 -0.00122 -0.00122 2.09301 A6 2.09373 -0.00001 0.00000 0.00018 0.00018 2.09391 A7 1.65346 -0.00007 0.00000 0.00165 0.00164 1.65509 A8 1.71169 -0.00008 0.00000 -0.00059 -0.00059 1.71110 A9 2.02873 0.00003 0.00000 0.00039 0.00039 2.02913 A10 2.06326 -0.00006 0.00000 0.00004 0.00004 2.06329 A11 2.09995 0.00003 0.00000 0.00013 0.00013 2.10008 A12 2.10738 0.00003 0.00000 -0.00020 -0.00020 2.10718 A13 2.09244 0.00003 0.00000 0.00063 0.00062 2.09307 A14 2.09417 0.00000 0.00000 -0.00020 -0.00020 2.09397 A15 2.02928 -0.00001 0.00000 -0.00016 -0.00016 2.02912 A16 1.86761 0.00000 0.00000 -0.00010 -0.00010 1.86751 A17 2.20218 -0.00002 0.00000 -0.00028 -0.00028 2.20190 A18 2.10367 0.00005 0.00000 -0.00033 -0.00032 2.10334 A19 1.98201 0.00003 0.00000 0.00004 0.00004 1.98205 A20 1.87513 -0.00008 0.00000 0.00033 0.00033 1.87546 A21 1.92122 0.00010 0.00000 0.00009 0.00009 1.92131 A22 1.90368 0.00002 0.00000 0.00007 0.00007 1.90375 A23 1.91924 -0.00010 0.00000 -0.00037 -0.00036 1.91888 A24 1.85784 0.00003 0.00000 -0.00016 -0.00016 1.85768 A25 1.87593 0.00011 0.00000 0.00167 0.00167 1.87760 A26 1.74706 0.00003 0.00000 -0.00187 -0.00187 1.74519 A27 1.54650 -0.00012 0.00000 0.00048 0.00048 1.54698 A28 1.86765 -0.00004 0.00000 -0.00015 -0.00015 1.86751 A29 2.20207 0.00001 0.00000 -0.00038 -0.00038 2.20170 A30 2.10304 0.00002 0.00000 0.00031 0.00031 2.10335 A31 1.98213 0.00001 0.00000 -0.00014 -0.00015 1.98197 A32 1.92094 -0.00003 0.00000 0.00040 0.00040 1.92134 A33 1.87590 0.00003 0.00000 -0.00049 -0.00049 1.87541 A34 1.91872 0.00002 0.00000 0.00020 0.00021 1.91893 A35 1.90396 -0.00004 0.00000 -0.00021 -0.00021 1.90375 A36 1.85749 0.00000 0.00000 0.00024 0.00024 1.85773 A37 1.90259 0.00002 0.00000 0.00010 0.00009 1.90269 A38 2.35210 0.00000 0.00000 -0.00006 -0.00006 2.35205 A39 2.02845 -0.00002 0.00000 -0.00004 -0.00004 2.02841 A40 1.88428 0.00001 0.00000 0.00004 0.00004 1.88432 A41 1.90259 0.00001 0.00000 0.00011 0.00011 1.90270 A42 2.35210 -0.00001 0.00000 -0.00005 -0.00005 2.35204 A43 2.02846 0.00000 0.00000 -0.00005 -0.00005 2.02840 A44 1.83000 -0.00009 0.00000 -0.00431 -0.00432 1.82568 A45 1.74059 0.00024 0.00000 0.00362 0.00361 1.74419 D1 1.14998 0.00005 0.00000 -0.00025 -0.00025 1.14973 D2 -0.58550 0.00003 0.00000 -0.00230 -0.00230 -0.58780 D3 2.95397 0.00005 0.00000 -0.00051 -0.00051 2.95345 D4 -1.82191 0.00002 0.00000 -0.00028 -0.00028 -1.82219 D5 2.72580 0.00000 0.00000 -0.00233 -0.00233 2.72347 D6 -0.01792 0.00002 0.00000 -0.00054 -0.00054 -0.01846 D7 0.00148 -0.00003 0.00000 -0.00139 -0.00140 0.00008 D8 -2.97149 -0.00001 0.00000 -0.00116 -0.00117 -2.97266 D9 2.97409 0.00000 0.00000 -0.00138 -0.00138 2.97272 D10 0.00113 0.00002 0.00000 -0.00115 -0.00115 -0.00002 D11 -1.00733 -0.00001 0.00000 0.00376 0.00376 -1.00357 D12 0.93991 0.00000 0.00000 0.00336 0.00336 0.94327 D13 3.04737 0.00001 0.00000 0.00363 0.00363 3.05100 D14 1.10423 -0.00002 0.00000 0.00293 0.00293 1.10716 D15 3.05147 -0.00001 0.00000 0.00253 0.00253 3.05400 D16 -1.12425 0.00000 0.00000 0.00280 0.00279 -1.12146 D17 -3.13038 -0.00002 0.00000 0.00356 0.00356 -3.12682 D18 -1.18314 -0.00001 0.00000 0.00316 0.00316 -1.17998 D19 0.92432 0.00000 0.00000 0.00343 0.00343 0.92775 D20 0.55446 0.00003 0.00000 0.00784 0.00784 0.56230 D21 2.71398 0.00005 0.00000 0.00831 0.00831 2.72229 D22 -1.55321 0.00005 0.00000 0.00853 0.00853 -1.54468 D23 -1.20066 -0.00011 0.00000 0.00634 0.00633 -1.19432 D24 0.95887 -0.00010 0.00000 0.00681 0.00681 0.96567 D25 2.97486 -0.00009 0.00000 0.00703 0.00703 2.98189 D26 -2.97070 0.00001 0.00000 0.00608 0.00608 -2.96462 D27 -0.81118 0.00003 0.00000 0.00655 0.00655 -0.80462 D28 1.20481 0.00003 0.00000 0.00678 0.00678 1.21159 D29 0.58786 -0.00003 0.00000 -0.00031 -0.00031 0.58754 D30 -2.95380 0.00004 0.00000 0.00041 0.00041 -2.95339 D31 -2.72311 -0.00004 0.00000 -0.00051 -0.00051 -2.72362 D32 0.01842 0.00002 0.00000 0.00022 0.00022 0.01863 D33 -0.56780 0.00007 0.00000 0.00590 0.00590 -0.56190 D34 1.53891 0.00006 0.00000 0.00624 0.00624 1.54515 D35 -2.72815 0.00010 0.00000 0.00628 0.00628 -2.72186 D36 2.95948 0.00000 0.00000 0.00521 0.00521 2.96469 D37 -1.21700 -0.00001 0.00000 0.00556 0.00556 -1.21144 D38 0.79913 0.00003 0.00000 0.00560 0.00560 0.80473 D39 1.86514 0.00003 0.00000 -0.00295 -0.00295 1.86219 D40 0.00158 -0.00004 0.00000 -0.00147 -0.00147 0.00010 D41 -2.64720 -0.00003 0.00000 -0.00115 -0.00115 -2.64835 D42 -1.76767 0.00011 0.00000 -0.00448 -0.00448 -1.77215 D43 2.65196 0.00004 0.00000 -0.00301 -0.00300 2.64895 D44 0.00318 0.00005 0.00000 -0.00268 -0.00268 0.00050 D45 -0.00675 0.00003 0.00000 0.00106 0.00106 -0.00570 D46 3.12452 0.00003 0.00000 0.00118 0.00118 3.12570 D47 -2.69047 -0.00002 0.00000 0.00247 0.00247 -2.68800 D48 0.44080 -0.00002 0.00000 0.00260 0.00260 0.44340 D49 1.26237 -0.00008 0.00000 -0.00503 -0.00503 1.25734 D50 -2.43039 -0.00001 0.00000 -0.00669 -0.00669 -2.43707 D51 0.00880 -0.00009 0.00000 -0.00902 -0.00902 -0.00022 D52 -2.15193 -0.00008 0.00000 -0.00960 -0.00960 -2.16153 D53 2.10060 -0.00008 0.00000 -0.00988 -0.00988 2.09072 D54 -2.08176 -0.00003 0.00000 -0.00952 -0.00952 -2.09128 D55 2.04070 -0.00002 0.00000 -0.01010 -0.01009 2.03060 D56 0.01004 -0.00001 0.00000 -0.01038 -0.01038 -0.00034 D57 2.17022 -0.00002 0.00000 -0.00916 -0.00916 2.16106 D58 0.00949 -0.00001 0.00000 -0.00973 -0.00974 -0.00025 D59 -2.02117 0.00000 0.00000 -0.01002 -0.01002 -2.03119 D60 0.59590 0.00011 0.00000 -0.00631 -0.00632 0.58958 D61 -1.60049 0.00007 0.00000 -0.00617 -0.00617 -1.60666 D62 2.62292 0.00008 0.00000 -0.00597 -0.00597 2.61694 D63 -1.94959 -0.00009 0.00000 0.00041 0.00041 -1.94918 D64 1.20178 -0.00007 0.00000 0.00047 0.00047 1.20226 D65 0.00409 0.00004 0.00000 0.00144 0.00144 0.00552 D66 -3.12773 0.00005 0.00000 0.00150 0.00150 -3.12623 D67 2.68647 0.00003 0.00000 0.00091 0.00091 2.68738 D68 -0.44534 0.00004 0.00000 0.00097 0.00097 -0.44437 D69 -0.00832 -0.00002 0.00000 -0.00077 -0.00077 -0.00909 D70 3.12553 -0.00003 0.00000 -0.00082 -0.00082 3.12471 D71 0.00931 -0.00001 0.00000 -0.00015 -0.00015 0.00916 D72 -3.12411 0.00000 0.00000 -0.00025 -0.00025 -3.12437 D73 0.34425 -0.00004 0.00000 0.00807 0.00806 0.35232 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.019507 0.001800 NO RMS Displacement 0.004156 0.001200 NO Predicted change in Energy=-1.156009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759976 0.971037 1.394826 2 6 0 1.335754 1.320903 0.175588 3 6 0 0.589413 -0.386247 1.679632 4 6 0 1.004475 -1.315947 0.728949 5 6 0 -0.435477 -0.782277 -0.793498 6 6 0 2.196174 -1.030340 -0.119545 7 6 0 -0.263283 0.585669 -1.080998 8 6 0 2.382153 0.449048 -0.429876 9 6 0 -1.418389 1.306224 -0.477392 10 8 0 -2.256877 0.373321 0.164345 11 6 0 -1.697119 -0.907566 -0.012256 12 8 0 -2.318685 -1.839257 0.472909 13 8 0 -1.775618 2.472489 -0.432697 14 1 0 0.304993 1.736138 2.042134 15 1 0 1.323327 2.371503 -0.158015 16 1 0 -0.001220 -0.700766 2.553488 17 1 0 0.726663 -2.377096 0.838367 18 1 0 -0.069573 -1.618578 -1.394482 19 1 0 3.102272 -1.407296 0.432756 20 1 0 2.139135 -1.617611 -1.074386 21 1 0 0.259976 1.001844 -1.945565 22 1 0 2.418888 0.605604 -1.540722 23 1 0 3.377988 0.787224 -0.027258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393007 0.000000 3 C 1.397292 2.394480 0.000000 4 C 2.394466 2.714578 1.392989 0.000000 5 C 3.048275 2.915434 2.706217 2.162432 0.000000 6 C 2.891625 2.521066 2.496713 1.490523 2.727881 7 C 2.706524 2.162521 3.048408 2.915350 1.408397 8 C 2.496692 1.490527 2.891654 2.521127 3.096356 9 C 2.891855 2.830530 3.398305 3.768463 2.329780 10 O 3.312514 3.715512 3.312763 3.716022 2.360162 11 C 3.397991 3.768246 2.891797 2.831038 1.489220 12 O 4.269172 4.840448 3.467629 3.373841 2.503491 13 O 3.467483 3.372951 4.269389 4.840516 3.538313 14 H 1.100634 2.172298 2.171823 3.395430 3.864132 15 H 2.165637 1.102363 3.394224 3.806003 3.666546 16 H 2.171829 3.395447 1.100633 2.172283 3.376024 17 H 3.394223 3.805978 2.165652 1.102356 2.560664 18 H 3.895446 3.616713 3.376845 2.398776 1.092917 19 H 3.473960 3.260336 2.985248 2.120572 3.796053 20 H 3.834082 3.292829 3.391535 2.151853 2.721270 21 H 3.377745 2.399664 3.895816 3.616554 2.234726 22 H 3.391604 2.151872 3.834244 3.293073 3.260668 23 H 2.984979 2.120538 3.473710 3.260175 4.194398 6 7 8 9 10 6 C 0.000000 7 C 3.095934 0.000000 8 C 1.522985 2.727812 0.000000 9 C 4.318872 1.489231 3.896297 0.000000 10 O 4.677662 2.360166 4.677546 1.408970 0.000000 11 C 3.896706 2.329773 4.319175 2.279234 1.408967 12 O 4.624857 3.538300 5.305586 3.407001 2.234845 13 O 5.304999 2.503506 4.624001 1.220567 2.234855 14 H 3.987834 3.376458 3.475921 3.082674 3.456376 15 H 3.512247 2.560944 2.211528 2.958686 4.112724 16 H 3.475955 3.864335 3.987857 3.901617 3.456828 17 H 2.211517 3.666323 3.512289 4.460865 4.113467 18 H 2.665540 2.234838 3.349105 3.348854 3.343935 19 H 1.126119 4.194082 2.169958 5.350508 5.653593 20 H 1.122436 3.259770 2.178424 4.643403 4.982287 21 H 3.348580 1.092922 2.665808 2.250575 3.343847 22 H 2.178454 2.721357 1.122425 4.043047 4.982367 23 H 2.169963 3.796031 1.126123 4.845329 5.653294 11 12 13 14 15 11 C 0.000000 12 O 1.220564 0.000000 13 O 3.407008 4.439166 0.000000 14 H 3.901043 4.704211 3.316014 0.000000 15 H 4.460564 5.602929 3.112733 2.506261 0.000000 16 H 3.082513 3.315964 4.704822 2.508735 4.306450 17 H 2.959358 3.113997 5.603168 4.306454 4.888555 18 H 2.250554 2.931613 4.535686 4.817131 4.403381 19 H 4.845815 5.438288 6.292500 4.505112 4.218172 20 H 4.043405 4.723919 5.697892 4.931977 4.173525 21 H 3.348694 4.535456 2.931759 4.054992 2.490385 22 H 4.644072 5.698829 4.723014 4.310860 2.496104 23 H 5.350631 6.292905 5.437294 3.824410 2.597821 16 17 18 19 20 16 H 0.000000 17 H 2.506299 0.000000 18 H 4.053828 2.488967 0.000000 19 H 3.824703 2.597797 3.666612 0.000000 20 H 4.310822 2.496100 2.231783 1.800928 0.000000 21 H 4.817529 4.402875 2.697945 4.420295 3.339421 22 H 4.932148 4.173750 3.340780 2.900586 2.288759 23 H 4.504821 4.218027 4.420731 2.259103 2.900770 21 22 23 21 H 0.000000 22 H 2.231995 0.000000 23 H 3.667147 1.800954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845716 0.698241 1.436101 2 6 0 1.303245 1.357131 0.297241 3 6 0 0.845773 -0.699051 1.435825 4 6 0 1.303441 -1.357447 0.296758 5 6 0 -0.277392 -0.704316 -1.026305 6 6 0 2.401686 -0.761399 -0.515797 7 6 0 -0.277190 0.704081 -1.026484 8 6 0 2.401700 0.761586 -0.515405 9 6 0 -1.466651 1.139770 -0.243434 10 8 0 -2.154766 0.000304 0.218422 11 6 0 -1.467050 -1.139464 -0.243274 12 8 0 -1.949703 -2.219320 0.057948 13 8 0 -1.948717 2.219846 0.057949 14 1 0 0.348353 1.253778 2.245671 15 1 0 1.153022 2.444144 0.192167 16 1 0 0.348477 -1.254957 2.245181 17 1 0 1.153290 -2.444411 0.191158 18 1 0 0.142411 -1.349339 -1.802306 19 1 0 3.376276 -1.129575 -0.088285 20 1 0 2.352538 -1.143989 -1.569870 21 1 0 0.142477 1.348606 -1.802981 22 1 0 2.352823 1.144770 -1.569264 23 1 0 3.376154 1.129528 -0.087374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577950 0.8582179 0.6510181 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 468.6313300971 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\lx-endo-guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000551 0.000038 0.000351 Ang= -0.08 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) = -0.515047683876E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007724 0.000000977 -0.000000683 2 6 0.000040834 0.000008420 0.000025392 3 6 0.000004088 0.000011245 0.000018249 4 6 0.000034152 -0.000004573 0.000029201 5 6 -0.000021873 -0.000026552 -0.000028102 6 6 0.000011267 0.000001630 -0.000013068 7 6 -0.000039484 0.000016651 -0.000036323 8 6 -0.000004726 -0.000008902 0.000009084 9 6 0.000000979 0.000001247 0.000013555 10 8 -0.000002121 0.000000357 -0.000002052 11 6 -0.000011909 0.000007021 0.000002628 12 8 -0.000003024 -0.000004236 0.000002467 13 8 -0.000007622 -0.000003606 -0.000010039 14 1 -0.000000782 -0.000000569 -0.000000868 15 1 0.000000329 -0.000000558 -0.000005744 16 1 -0.000001401 0.000001023 -0.000000054 17 1 0.000009099 -0.000008496 0.000008088 18 1 -0.000012110 -0.000000125 -0.000023770 19 1 -0.000001944 0.000000605 0.000001211 20 1 -0.000000606 0.000001882 0.000001857 21 1 0.000015351 0.000010771 0.000012228 22 1 -0.000000531 -0.000002528 0.000000734 23 1 -0.000000243 -0.000001684 -0.000003991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040834 RMS 0.000013557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069151 RMS 0.000013780 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 4 5 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05457 0.00155 0.00411 0.00913 0.01013 Eigenvalues --- 0.01181 0.01436 0.01526 0.01737 0.02107 Eigenvalues --- 0.02231 0.02425 0.02831 0.02870 0.03511 Eigenvalues --- 0.03571 0.03784 0.03944 0.04182 0.04351 Eigenvalues --- 0.04933 0.05019 0.06151 0.06381 0.06589 Eigenvalues --- 0.07685 0.08258 0.08442 0.09971 0.10565 Eigenvalues --- 0.10839 0.11206 0.12366 0.12772 0.15971 Eigenvalues --- 0.16363 0.17502 0.18050 0.20088 0.27703 Eigenvalues --- 0.30218 0.31166 0.31575 0.32288 0.33602 Eigenvalues --- 0.34545 0.35187 0.35413 0.35878 0.36529 Eigenvalues --- 0.37202 0.37525 0.39133 0.41300 0.42420 Eigenvalues --- 0.43145 0.46394 0.52053 0.56174 0.64261 Eigenvalues --- 0.71415 1.17509 1.18536 Eigenvectors required to have negative eigenvalues: R4 D48 R25 D43 D47 1 -0.62345 0.22335 -0.18638 -0.17995 0.16988 D31 D41 D33 D50 D29 1 0.16564 0.16004 -0.15682 -0.15657 0.14584 RFO step: Lambda0=8.421597788D-08 Lambda=-1.17787275D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019555 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63240 0.00001 0.00000 0.00013 0.00013 2.63253 R2 2.64050 0.00000 0.00000 -0.00012 -0.00012 2.64038 R3 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R4 4.08657 0.00007 0.00000 -0.00063 -0.00063 4.08594 R5 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R6 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R7 2.63237 0.00001 0.00000 0.00013 0.00013 2.63250 R8 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.81668 0.00000 0.00000 0.00001 0.00001 2.81669 R10 2.08315 0.00001 0.00000 0.00002 0.00002 2.08317 R11 2.66148 0.00003 0.00000 0.00020 0.00020 2.66169 R12 2.81422 0.00001 0.00000 -0.00001 -0.00001 2.81421 R13 2.06531 0.00001 0.00000 0.00004 0.00004 2.06535 R14 2.87802 -0.00001 0.00000 -0.00003 -0.00003 2.87799 R15 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R16 2.12110 0.00002 0.00000 -0.00003 -0.00003 2.12107 R17 2.81424 0.00001 0.00000 0.00001 0.00001 2.81425 R18 2.06532 0.00000 0.00000 0.00002 0.00002 2.06534 R19 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R20 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R21 2.66257 0.00000 0.00000 -0.00003 -0.00003 2.66254 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66256 0.00000 0.00000 0.00000 0.00000 2.66256 R24 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R25 4.21746 0.00003 0.00000 0.00065 0.00065 4.21811 A1 2.06329 0.00001 0.00000 -0.00004 -0.00004 2.06325 A2 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A3 2.10007 0.00000 0.00000 0.00007 0.00007 2.10014 A4 1.68863 0.00004 0.00000 0.00004 0.00004 1.68868 A5 2.09301 -0.00001 0.00000 -0.00005 -0.00005 2.09296 A6 2.09391 0.00000 0.00000 -0.00001 -0.00001 2.09390 A7 1.65509 -0.00002 0.00000 0.00021 0.00021 1.65530 A8 1.71110 -0.00002 0.00000 -0.00001 -0.00001 1.71109 A9 2.02913 0.00001 0.00000 -0.00003 -0.00003 2.02909 A10 2.06329 -0.00001 0.00000 -0.00003 -0.00003 2.06326 A11 2.10008 0.00000 0.00000 0.00006 0.00006 2.10014 A12 2.10718 0.00001 0.00000 -0.00002 -0.00002 2.10716 A13 2.09307 0.00001 0.00000 -0.00004 -0.00004 2.09302 A14 2.09397 0.00000 0.00000 -0.00004 -0.00004 2.09393 A15 2.02912 -0.00001 0.00000 -0.00002 -0.00002 2.02910 A16 1.86751 0.00000 0.00000 -0.00002 -0.00002 1.86749 A17 2.20190 0.00000 0.00000 -0.00021 -0.00021 2.20170 A18 2.10334 0.00000 0.00000 -0.00001 -0.00001 2.10333 A19 1.98205 0.00000 0.00000 -0.00006 -0.00006 1.98199 A20 1.87546 -0.00002 0.00000 0.00001 0.00001 1.87548 A21 1.92131 0.00002 0.00000 -0.00003 -0.00003 1.92127 A22 1.90375 0.00001 0.00000 0.00003 0.00003 1.90378 A23 1.91888 -0.00002 0.00000 0.00000 0.00000 1.91888 A24 1.85768 0.00001 0.00000 0.00006 0.00006 1.85774 A25 1.87760 0.00002 0.00000 0.00005 0.00005 1.87765 A26 1.74519 0.00002 0.00000 0.00038 0.00038 1.74558 A27 1.54698 -0.00003 0.00000 -0.00010 -0.00010 1.54687 A28 1.86751 -0.00001 0.00000 -0.00006 -0.00006 1.86745 A29 2.20170 0.00000 0.00000 -0.00004 -0.00004 2.20166 A30 2.10335 0.00000 0.00000 -0.00005 -0.00005 2.10330 A31 1.98197 0.00000 0.00000 0.00001 0.00001 1.98198 A32 1.92134 -0.00001 0.00000 -0.00003 -0.00003 1.92130 A33 1.87541 0.00001 0.00000 0.00005 0.00005 1.87546 A34 1.91893 0.00001 0.00000 -0.00003 -0.00003 1.91890 A35 1.90375 -0.00001 0.00000 0.00001 0.00001 1.90377 A36 1.85773 0.00000 0.00000 -0.00001 -0.00001 1.85772 A37 1.90269 0.00001 0.00000 0.00004 0.00004 1.90273 A38 2.35205 0.00000 0.00000 -0.00003 -0.00003 2.35202 A39 2.02841 -0.00001 0.00000 -0.00001 -0.00001 2.02840 A40 1.88432 0.00000 0.00000 0.00001 0.00001 1.88434 A41 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A42 2.35204 0.00000 0.00000 0.00000 0.00000 2.35205 A43 2.02840 0.00000 0.00000 -0.00002 -0.00002 2.02838 A44 1.82568 -0.00001 0.00000 -0.00026 -0.00026 1.82542 A45 1.74419 0.00005 0.00000 0.00009 0.00009 1.74428 D1 1.14973 0.00002 0.00000 0.00010 0.00010 1.14982 D2 -0.58780 0.00001 0.00000 -0.00016 -0.00016 -0.58796 D3 2.95345 0.00002 0.00000 0.00011 0.00011 2.95356 D4 -1.82219 0.00000 0.00000 0.00001 0.00001 -1.82218 D5 2.72347 0.00000 0.00000 -0.00025 -0.00025 2.72322 D6 -0.01846 0.00000 0.00000 0.00002 0.00002 -0.01844 D7 0.00008 -0.00001 0.00000 -0.00002 -0.00002 0.00006 D8 -2.97266 -0.00001 0.00000 -0.00006 -0.00006 -2.97272 D9 2.97272 0.00000 0.00000 0.00006 0.00006 2.97277 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -1.00357 0.00000 0.00000 -0.00024 -0.00024 -1.00380 D12 0.94327 0.00000 0.00000 -0.00012 -0.00012 0.94314 D13 3.05100 0.00000 0.00000 -0.00017 -0.00017 3.05083 D14 1.10716 -0.00001 0.00000 -0.00024 -0.00024 1.10692 D15 3.05400 0.00000 0.00000 -0.00013 -0.00013 3.05386 D16 -1.12146 0.00000 0.00000 -0.00018 -0.00018 -1.12163 D17 -3.12682 -0.00001 0.00000 -0.00024 -0.00024 -3.12706 D18 -1.17998 0.00000 0.00000 -0.00013 -0.00013 -1.18011 D19 0.92775 0.00000 0.00000 -0.00017 -0.00017 0.92758 D20 0.56230 0.00001 0.00000 0.00016 0.00016 0.56245 D21 2.72229 0.00001 0.00000 0.00009 0.00009 2.72239 D22 -1.54468 0.00001 0.00000 0.00010 0.00010 -1.54458 D23 -1.19432 -0.00003 0.00000 -0.00001 -0.00001 -1.19434 D24 0.96567 -0.00003 0.00000 -0.00007 -0.00007 0.96560 D25 2.98189 -0.00003 0.00000 -0.00007 -0.00007 2.98182 D26 -2.96462 0.00000 0.00000 -0.00010 -0.00010 -2.96472 D27 -0.80462 0.00000 0.00000 -0.00016 -0.00016 -0.80479 D28 1.21159 0.00000 0.00000 -0.00016 -0.00016 1.21143 D29 0.58754 0.00000 0.00000 0.00024 0.00024 0.58779 D30 -2.95339 0.00000 0.00000 -0.00005 -0.00005 -2.95344 D31 -2.72362 0.00000 0.00000 0.00029 0.00029 -2.72333 D32 0.01863 0.00000 0.00000 -0.00001 -0.00001 0.01862 D33 -0.56190 0.00001 0.00000 -0.00024 -0.00024 -0.56214 D34 1.54515 0.00001 0.00000 -0.00023 -0.00023 1.54491 D35 -2.72186 0.00002 0.00000 -0.00017 -0.00017 -2.72204 D36 2.96469 0.00001 0.00000 0.00005 0.00005 2.96474 D37 -1.21144 0.00000 0.00000 0.00006 0.00006 -1.21138 D38 0.80473 0.00001 0.00000 0.00012 0.00012 0.80485 D39 1.86219 0.00002 0.00000 0.00024 0.00024 1.86243 D40 0.00010 -0.00001 0.00000 -0.00019 -0.00019 -0.00009 D41 -2.64835 0.00000 0.00000 0.00013 0.00013 -2.64822 D42 -1.77215 0.00002 0.00000 -0.00024 -0.00024 -1.77239 D43 2.64895 0.00000 0.00000 -0.00067 -0.00067 2.64828 D44 0.00050 0.00000 0.00000 -0.00035 -0.00035 0.00015 D45 -0.00570 0.00001 0.00000 0.00011 0.00011 -0.00559 D46 3.12570 0.00000 0.00000 0.00023 0.00023 3.12593 D47 -2.68800 0.00000 0.00000 0.00062 0.00062 -2.68738 D48 0.44340 0.00000 0.00000 0.00074 0.00074 0.44415 D49 1.25734 -0.00001 0.00000 0.00063 0.00063 1.25797 D50 -2.43707 -0.00001 0.00000 0.00008 0.00008 -2.43699 D51 -0.00022 -0.00002 0.00000 0.00004 0.00004 -0.00018 D52 -2.16153 -0.00002 0.00000 0.00010 0.00010 -2.16143 D53 2.09072 -0.00001 0.00000 0.00012 0.00012 2.09084 D54 -2.09128 0.00000 0.00000 0.00004 0.00004 -2.09123 D55 2.03060 0.00000 0.00000 0.00011 0.00011 2.03071 D56 -0.00034 0.00000 0.00000 0.00013 0.00013 -0.00021 D57 2.16106 0.00000 0.00000 -0.00004 -0.00004 2.16101 D58 -0.00025 0.00000 0.00000 0.00002 0.00002 -0.00023 D59 -2.03119 0.00000 0.00000 0.00004 0.00004 -2.03115 D60 0.58958 0.00003 0.00000 0.00022 0.00022 0.58980 D61 -1.60666 0.00003 0.00000 0.00031 0.00031 -1.60634 D62 2.61694 0.00003 0.00000 0.00025 0.00025 2.61719 D63 -1.94918 -0.00002 0.00000 0.00003 0.00003 -1.94915 D64 1.20226 -0.00001 0.00000 0.00030 0.00030 1.20256 D65 0.00552 0.00001 0.00000 0.00022 0.00022 0.00574 D66 -3.12623 0.00001 0.00000 0.00049 0.00049 -3.12574 D67 2.68738 0.00000 0.00000 -0.00007 -0.00007 2.68731 D68 -0.44437 0.00001 0.00000 0.00020 0.00020 -0.44418 D69 -0.00909 0.00000 0.00000 -0.00015 -0.00015 -0.00925 D70 3.12471 -0.00001 0.00000 -0.00037 -0.00037 3.12434 D71 0.00916 0.00000 0.00000 0.00003 0.00003 0.00919 D72 -3.12437 0.00000 0.00000 -0.00007 -0.00007 -3.12443 D73 0.35232 -0.00001 0.00000 -0.00067 -0.00067 0.35164 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000999 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.678555D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1625 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,6) 1.4905 -DE/DX = 0.0 ! ! R10 R(4,17) 1.1024 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4084 -DE/DX = 0.0 ! ! R12 R(5,11) 1.4892 -DE/DX = 0.0 ! ! R13 R(5,18) 1.0929 -DE/DX = 0.0 ! ! R14 R(6,8) 1.523 -DE/DX = 0.0 ! ! R15 R(6,19) 1.1261 -DE/DX = 0.0 ! ! R16 R(6,20) 1.1224 -DE/DX = 0.0 ! ! R17 R(7,9) 1.4892 -DE/DX = 0.0 ! ! R18 R(7,21) 1.0929 -DE/DX = 0.0 ! ! R19 R(8,22) 1.1224 -DE/DX = 0.0 ! ! R20 R(8,23) 1.1261 -DE/DX = 0.0 ! ! R21 R(9,10) 1.409 -DE/DX = 0.0 ! ! R22 R(9,13) 1.2206 -DE/DX = 0.0 ! ! R23 R(10,11) 1.409 -DE/DX = 0.0 ! ! R24 R(11,12) 1.2206 -DE/DX = 0.0 ! ! R25 R(18,20) 2.2318 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2177 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.7325 -DE/DX = 0.0 ! ! A3 A(3,1,14) 120.3251 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7516 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9206 -DE/DX = 0.0 ! ! A6 A(1,2,15) 119.9722 -DE/DX = 0.0 ! ! A7 A(7,2,8) 94.8299 -DE/DX = 0.0 ! ! A8 A(7,2,15) 98.0387 -DE/DX = 0.0 ! ! A9 A(8,2,15) 116.2603 -DE/DX = 0.0 ! ! A10 A(1,3,4) 118.2178 -DE/DX = 0.0 ! ! A11 A(1,3,16) 120.3257 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.7327 -DE/DX = 0.0 ! ! A13 A(3,4,6) 119.9238 -DE/DX = 0.0 ! ! A14 A(3,4,17) 119.9757 -DE/DX = 0.0 ! ! A15 A(6,4,17) 116.2601 -DE/DX = 0.0 ! ! A16 A(7,5,11) 107.0005 -DE/DX = 0.0 ! ! A17 A(7,5,18) 126.1598 -DE/DX = 0.0 ! ! A18 A(11,5,18) 120.5126 -DE/DX = 0.0 ! ! A19 A(4,6,8) 113.5631 -DE/DX = 0.0 ! ! A20 A(4,6,19) 107.4561 -DE/DX = 0.0 ! ! A21 A(4,6,20) 110.0827 -DE/DX = 0.0 ! ! A22 A(8,6,19) 109.0769 -DE/DX = 0.0 ! ! A23 A(8,6,20) 109.9438 -DE/DX = 0.0 ! ! A24 A(19,6,20) 106.4373 -DE/DX = 0.0 ! ! A25 A(2,7,5) 107.5785 -DE/DX = 0.0 ! ! A26 A(2,7,9) 99.9921 -DE/DX = 0.0 ! ! A27 A(2,7,21) 88.6351 -DE/DX = 0.0 ! ! A28 A(5,7,9) 107.0004 -DE/DX = 0.0 ! ! A29 A(5,7,21) 126.1479 -DE/DX = 0.0 ! ! A30 A(9,7,21) 120.5133 -DE/DX = 0.0 ! ! A31 A(2,8,6) 113.5586 -DE/DX = 0.0 ! ! A32 A(2,8,22) 110.0846 -DE/DX = 0.0 ! ! A33 A(2,8,23) 107.4531 -DE/DX = 0.0 ! ! A34 A(6,8,22) 109.9468 -DE/DX = 0.0 ! ! A35 A(6,8,23) 109.0771 -DE/DX = 0.0 ! ! A36 A(22,8,23) 106.44 -DE/DX = 0.0 ! ! A37 A(7,9,10) 109.0161 -DE/DX = 0.0 ! ! A38 A(7,9,13) 134.7625 -DE/DX = 0.0 ! ! A39 A(10,9,13) 116.2193 -DE/DX = 0.0 ! ! A40 A(9,10,11) 107.9637 -DE/DX = 0.0 ! ! A41 A(5,11,10) 109.0166 -DE/DX = 0.0 ! ! A42 A(5,11,12) 134.7623 -DE/DX = 0.0 ! ! A43 A(10,11,12) 116.2189 -DE/DX = 0.0 ! ! A44 A(5,18,20) 104.6038 -DE/DX = 0.0 ! ! A45 A(6,20,18) 99.9349 -DE/DX = 0.0001 ! ! D1 D(3,1,2,7) 65.8745 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -33.6783 -DE/DX = 0.0 ! ! D3 D(3,1,2,15) 169.2205 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -104.4039 -DE/DX = 0.0 ! ! D5 D(14,1,2,8) 156.0434 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) -1.0579 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 0.0046 -DE/DX = 0.0 ! ! D8 D(2,1,3,16) -170.3207 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) 170.324 -DE/DX = 0.0 ! ! D10 D(14,1,3,16) -0.0012 -DE/DX = 0.0 ! ! D11 D(1,2,7,5) -57.5002 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.0453 -DE/DX = 0.0 ! ! D13 D(1,2,7,21) 174.8096 -DE/DX = 0.0 ! ! D14 D(8,2,7,5) 63.4356 -DE/DX = 0.0 ! ! D15 D(8,2,7,9) 174.9811 -DE/DX = 0.0 ! ! D16 D(8,2,7,21) -64.2547 -DE/DX = 0.0 ! ! D17 D(15,2,7,5) -179.1536 -DE/DX = 0.0 ! ! D18 D(15,2,7,9) -67.6081 -DE/DX = 0.0 ! ! D19 D(15,2,7,21) 53.1561 -DE/DX = 0.0 ! ! D20 D(1,2,8,6) 32.2172 -DE/DX = 0.0 ! ! D21 D(1,2,8,22) 155.9759 -DE/DX = 0.0 ! ! D22 D(1,2,8,23) -88.5035 -DE/DX = 0.0 ! ! D23 D(7,2,8,6) -68.4297 -DE/DX = 0.0 ! ! D24 D(7,2,8,22) 55.3289 -DE/DX = 0.0 ! ! D25 D(7,2,8,23) 170.8496 -DE/DX = 0.0 ! ! D26 D(15,2,8,6) -169.8603 -DE/DX = 0.0 ! ! D27 D(15,2,8,22) -46.1016 -DE/DX = 0.0 ! ! D28 D(15,2,8,23) 69.4191 -DE/DX = 0.0 ! ! D29 D(1,3,4,6) 33.6638 -DE/DX = 0.0 ! ! D30 D(1,3,4,17) -169.2166 -DE/DX = 0.0 ! ! D31 D(16,3,4,6) -156.052 -DE/DX = 0.0 ! ! D32 D(16,3,4,17) 1.0676 -DE/DX = 0.0 ! ! D33 D(3,4,6,8) -32.1947 -DE/DX = 0.0 ! ! D34 D(3,4,6,19) 88.5305 -DE/DX = 0.0 ! ! D35 D(3,4,6,20) -155.9514 -DE/DX = 0.0 ! ! D36 D(17,4,6,8) 169.8643 -DE/DX = 0.0 ! ! D37 D(17,4,6,19) -69.4105 -DE/DX = 0.0 ! ! D38 D(17,4,6,20) 46.1076 -DE/DX = 0.0 ! ! D39 D(11,5,7,2) 106.6956 -DE/DX = 0.0 ! ! D40 D(11,5,7,9) 0.0059 -DE/DX = 0.0 ! ! D41 D(11,5,7,21) -151.7392 -DE/DX = 0.0 ! ! D42 D(18,5,7,2) -101.5366 -DE/DX = 0.0 ! ! D43 D(18,5,7,9) 151.7737 -DE/DX = 0.0 ! ! D44 D(18,5,7,21) 0.0286 -DE/DX = 0.0 ! ! D45 D(7,5,11,10) -0.3265 -DE/DX = 0.0 ! ! D46 D(7,5,11,12) 179.0894 -DE/DX = 0.0 ! ! D47 D(18,5,11,10) -154.0108 -DE/DX = 0.0 ! ! D48 D(18,5,11,12) 25.4051 -DE/DX = 0.0 ! ! D49 D(7,5,18,20) 72.0403 -DE/DX = 0.0 ! ! D50 D(11,5,18,20) -139.6341 -DE/DX = 0.0 ! ! D51 D(4,6,8,2) -0.0128 -DE/DX = 0.0 ! ! D52 D(4,6,8,22) -123.8465 -DE/DX = 0.0 ! ! D53 D(4,6,8,23) 119.7892 -DE/DX = 0.0 ! ! D54 D(19,6,8,2) -119.8213 -DE/DX = 0.0 ! ! D55 D(19,6,8,22) 116.345 -DE/DX = 0.0 ! ! D56 D(19,6,8,23) -0.0194 -DE/DX = 0.0 ! ! D57 D(20,6,8,2) 123.8194 -DE/DX = 0.0 ! ! D58 D(20,6,8,22) -0.0143 -DE/DX = 0.0 ! ! D59 D(20,6,8,23) -116.3786 -DE/DX = 0.0 ! ! D60 D(4,6,20,18) 33.7806 -DE/DX = 0.0 ! ! D61 D(8,6,20,18) -92.0547 -DE/DX = 0.0 ! ! D62 D(19,6,20,18) 149.9398 -DE/DX = 0.0 ! ! D63 D(2,7,9,10) -111.6796 -DE/DX = 0.0 ! ! D64 D(2,7,9,13) 68.8843 -DE/DX = 0.0 ! ! D65 D(5,7,9,10) 0.3165 -DE/DX = 0.0 ! ! D66 D(5,7,9,13) -179.1196 -DE/DX = 0.0 ! ! D67 D(21,7,9,10) 153.9754 -DE/DX = 0.0 ! ! D68 D(21,7,9,13) -25.4607 -DE/DX = 0.0 ! ! D69 D(7,9,10,11) -0.521 -DE/DX = 0.0 ! ! D70 D(13,9,10,11) 179.0327 -DE/DX = 0.0 ! ! D71 D(9,10,11,5) 0.5247 -DE/DX = 0.0 ! ! D72 D(9,10,11,12) -179.013 -DE/DX = 0.0 ! ! D73 D(5,18,20,6) 20.1862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759976 0.971037 1.394826 2 6 0 1.335754 1.320903 0.175588 3 6 0 0.589413 -0.386247 1.679632 4 6 0 1.004475 -1.315947 0.728949 5 6 0 -0.435477 -0.782277 -0.793498 6 6 0 2.196174 -1.030340 -0.119545 7 6 0 -0.263283 0.585669 -1.080998 8 6 0 2.382153 0.449048 -0.429876 9 6 0 -1.418389 1.306224 -0.477392 10 8 0 -2.256877 0.373321 0.164345 11 6 0 -1.697119 -0.907566 -0.012256 12 8 0 -2.318685 -1.839257 0.472909 13 8 0 -1.775618 2.472489 -0.432697 14 1 0 0.304993 1.736138 2.042134 15 1 0 1.323327 2.371503 -0.158015 16 1 0 -0.001220 -0.700766 2.553488 17 1 0 0.726663 -2.377096 0.838367 18 1 0 -0.069573 -1.618578 -1.394482 19 1 0 3.102272 -1.407296 0.432756 20 1 0 2.139135 -1.617611 -1.074386 21 1 0 0.259976 1.001844 -1.945565 22 1 0 2.418888 0.605604 -1.540722 23 1 0 3.377988 0.787224 -0.027258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393007 0.000000 3 C 1.397292 2.394480 0.000000 4 C 2.394466 2.714578 1.392989 0.000000 5 C 3.048275 2.915434 2.706217 2.162432 0.000000 6 C 2.891625 2.521066 2.496713 1.490523 2.727881 7 C 2.706524 2.162521 3.048408 2.915350 1.408397 8 C 2.496692 1.490527 2.891654 2.521127 3.096356 9 C 2.891855 2.830530 3.398305 3.768463 2.329780 10 O 3.312514 3.715512 3.312763 3.716022 2.360162 11 C 3.397991 3.768246 2.891797 2.831038 1.489220 12 O 4.269172 4.840448 3.467629 3.373841 2.503491 13 O 3.467483 3.372951 4.269389 4.840516 3.538313 14 H 1.100634 2.172298 2.171823 3.395430 3.864132 15 H 2.165637 1.102363 3.394224 3.806003 3.666546 16 H 2.171829 3.395447 1.100633 2.172283 3.376024 17 H 3.394223 3.805978 2.165652 1.102356 2.560664 18 H 3.895446 3.616713 3.376845 2.398776 1.092917 19 H 3.473960 3.260336 2.985248 2.120572 3.796053 20 H 3.834082 3.292829 3.391535 2.151853 2.721270 21 H 3.377745 2.399664 3.895816 3.616554 2.234726 22 H 3.391604 2.151872 3.834244 3.293073 3.260668 23 H 2.984979 2.120538 3.473710 3.260175 4.194398 6 7 8 9 10 6 C 0.000000 7 C 3.095934 0.000000 8 C 1.522985 2.727812 0.000000 9 C 4.318872 1.489231 3.896297 0.000000 10 O 4.677662 2.360166 4.677546 1.408970 0.000000 11 C 3.896706 2.329773 4.319175 2.279234 1.408967 12 O 4.624857 3.538300 5.305586 3.407001 2.234845 13 O 5.304999 2.503506 4.624001 1.220567 2.234855 14 H 3.987834 3.376458 3.475921 3.082674 3.456376 15 H 3.512247 2.560944 2.211528 2.958686 4.112724 16 H 3.475955 3.864335 3.987857 3.901617 3.456828 17 H 2.211517 3.666323 3.512289 4.460865 4.113467 18 H 2.665540 2.234838 3.349105 3.348854 3.343935 19 H 1.126119 4.194082 2.169958 5.350508 5.653593 20 H 1.122436 3.259770 2.178424 4.643403 4.982287 21 H 3.348580 1.092922 2.665808 2.250575 3.343847 22 H 2.178454 2.721357 1.122425 4.043047 4.982367 23 H 2.169963 3.796031 1.126123 4.845329 5.653294 11 12 13 14 15 11 C 0.000000 12 O 1.220564 0.000000 13 O 3.407008 4.439166 0.000000 14 H 3.901043 4.704211 3.316014 0.000000 15 H 4.460564 5.602929 3.112733 2.506261 0.000000 16 H 3.082513 3.315964 4.704822 2.508735 4.306450 17 H 2.959358 3.113997 5.603168 4.306454 4.888555 18 H 2.250554 2.931613 4.535686 4.817131 4.403381 19 H 4.845815 5.438288 6.292500 4.505112 4.218172 20 H 4.043405 4.723919 5.697892 4.931977 4.173525 21 H 3.348694 4.535456 2.931759 4.054992 2.490385 22 H 4.644072 5.698829 4.723014 4.310860 2.496104 23 H 5.350631 6.292905 5.437294 3.824410 2.597821 16 17 18 19 20 16 H 0.000000 17 H 2.506299 0.000000 18 H 4.053828 2.488967 0.000000 19 H 3.824703 2.597797 3.666612 0.000000 20 H 4.310822 2.496100 2.231783 1.800928 0.000000 21 H 4.817529 4.402875 2.697945 4.420295 3.339421 22 H 4.932148 4.173750 3.340780 2.900586 2.288759 23 H 4.504821 4.218027 4.420731 2.259103 2.900770 21 22 23 21 H 0.000000 22 H 2.231995 0.000000 23 H 3.667147 1.800954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845716 0.698241 1.436101 2 6 0 1.303245 1.357131 0.297241 3 6 0 0.845773 -0.699051 1.435825 4 6 0 1.303441 -1.357447 0.296758 5 6 0 -0.277392 -0.704316 -1.026305 6 6 0 2.401686 -0.761399 -0.515797 7 6 0 -0.277190 0.704081 -1.026484 8 6 0 2.401700 0.761586 -0.515405 9 6 0 -1.466651 1.139770 -0.243434 10 8 0 -2.154766 0.000304 0.218422 11 6 0 -1.467050 -1.139464 -0.243274 12 8 0 -1.949703 -2.219320 0.057948 13 8 0 -1.948717 2.219846 0.057949 14 1 0 0.348353 1.253778 2.245671 15 1 0 1.153022 2.444144 0.192167 16 1 0 0.348477 -1.254957 2.245181 17 1 0 1.153290 -2.444411 0.191158 18 1 0 0.142411 -1.349339 -1.802306 19 1 0 3.376276 -1.129575 -0.088285 20 1 0 2.352538 -1.143989 -1.569870 21 1 0 0.142477 1.348606 -1.802981 22 1 0 2.352823 1.144770 -1.569264 23 1 0 3.376154 1.129528 -0.087374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577950 0.8582179 0.6510181 ********************************************************************** 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 -- -1.55279 -1.45885 -1.44115 -1.36647 -1.22989 Alpha occ. eigenvalues -- -1.19319 -1.18305 -0.97000 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83219 -0.81051 -0.68081 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60026 -0.58565 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54054 -0.52976 -0.52505 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36845 -0.34504 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05601 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09389 0.10659 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13414 0.13823 0.14164 Alpha virt. eigenvalues -- 0.14323 0.14625 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15827 0.16197 0.17503 0.18344 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150375 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150344 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083480 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206879 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 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 4.206852 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140021 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678876 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258667 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678878 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265254 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 6.265266 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847281 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861260 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847283 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861274 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826710 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 0.900616 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909909 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826718 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909896 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900625 Mulliken charges: 1 1 C -0.150375 2 C -0.083497 3 C -0.150344 4 C -0.083480 5 C -0.206879 6 C -0.140038 7 C -0.206852 8 C -0.140021 9 C 0.321124 10 O -0.258667 11 C 0.321122 12 O -0.265254 13 O -0.265266 14 H 0.152719 15 H 0.138740 16 H 0.152717 17 H 0.138726 18 H 0.173290 19 H 0.099384 20 H 0.090091 21 H 0.173282 22 H 0.090104 23 H 0.099375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002344 2 C 0.055243 3 C 0.002373 4 C 0.055247 5 C -0.033589 6 C 0.049437 7 C -0.033571 8 C 0.049458 9 C 0.321124 10 O -0.258667 11 C 0.321122 12 O -0.265254 13 O -0.265266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8559 Y= -0.0014 Z= -1.9285 Tot= 6.1653 N-N= 4.686313300971D+02 E-N=-8.394655408686D+02 KE=-4.711730106842D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RAM1|ZDO|C10H10O3|LX1311|03-Dec-201 3|0||# opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity||[No Title] ||0,1|C,0.7599757429,0.9710368151,1.3948262097|C,1.3357538815,1.320903 3465,0.1755876492|C,0.5894127441,-0.3862466549,1.6796322619|C,1.004475 4509,-1.3159468724,0.7289492876|C,-0.4354770701,-0.7822770541,-0.79349 78171|C,2.196174213,-1.0303401713,-0.1195447037|C,-0.2632833588,0.5856 685602,-1.080997986|C,2.3821533013,0.4490477702,-0.4298763226|C,-1.418 3889744,1.3062238928,-0.4773920619|O,-2.2568766183,0.3733210926,0.1643 450691|C,-1.6971190199,-0.9075659097,-0.0122563399|O,-2.3186851359,-1. 8392566516,0.4729091696|O,-1.7756184307,2.4724890493,-0.4326974639|H,0 .3049933029,1.7361375527,2.0421335998|H,1.3233265749,2.3715029078,-0.1 580147819|H,-0.0012197635,-0.7007664338,2.5534881385|H,0.7266632339,-2 .3770959118,0.8383665475|H,-0.0695730432,-1.6185781119,-1.3944824816|H ,3.1022721459,-1.4072955781,0.4327559311|H,2.1391348612,-1.6176112926, -1.0743855578|H,0.2599762511,1.00184374,-1.9455652789|H,2.4188875175,0 .6056041227,-1.5407224708|H,3.3779881938,0.7872237926,-0.0272576279||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=3.780e-009|RMSF=1 .356e-005|Dipole=2.3126881,-0.4174785,-0.6006079|PG=C01 [X(C10H10O3)]| |@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:14:15 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\lx-endo-guess.chk" ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7599757429,0.9710368151,1.3948262097 C,0,1.3357538815,1.3209033465,0.1755876492 C,0,0.5894127441,-0.3862466549,1.6796322619 C,0,1.0044754509,-1.3159468724,0.7289492876 C,0,-0.4354770701,-0.7822770541,-0.7934978171 C,0,2.196174213,-1.0303401713,-0.1195447037 C,0,-0.2632833588,0.5856685602,-1.080997986 C,0,2.3821533013,0.4490477702,-0.4298763226 C,0,-1.4183889744,1.3062238928,-0.4773920619 O,0,-2.2568766183,0.3733210926,0.1643450691 C,0,-1.6971190199,-0.9075659097,-0.0122563399 O,0,-2.3186851359,-1.8392566516,0.4729091696 O,0,-1.7756184307,2.4724890493,-0.4326974639 H,0,0.3049933029,1.7361375527,2.0421335998 H,0,1.3233265749,2.3715029078,-0.1580147819 H,0,-0.0012197635,-0.7007664338,2.5534881385 H,0,0.7266632339,-2.3770959118,0.8383665475 H,0,-0.0695730432,-1.6185781119,-1.3944824816 H,0,3.1022721459,-1.4072955781,0.4327559311 H,0,2.1391348612,-1.6176112926,-1.0743855578 H,0,0.2599762511,1.00184374,-1.9455652789 H,0,2.4188875175,0.6056041227,-1.5407224708 H,0,3.3779881938,0.7872237926,-0.0272576279 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3973 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1625 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.4084 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.4892 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.523 calculate D2E/DX2 analytically ! ! R15 R(6,19) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(6,20) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.4892 calculate D2E/DX2 analytically ! ! R18 R(7,21) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(8,22) 1.1224 calculate D2E/DX2 analytically ! ! R20 R(8,23) 1.1261 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.409 calculate D2E/DX2 analytically ! ! R22 R(9,13) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.409 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(18,20) 2.2318 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2177 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.7325 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 120.3251 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.7516 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9206 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 119.9722 calculate D2E/DX2 analytically ! ! A7 A(7,2,8) 94.8299 calculate D2E/DX2 analytically ! ! A8 A(7,2,15) 98.0387 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 116.2603 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 118.2178 calculate D2E/DX2 analytically ! ! A11 A(1,3,16) 120.3257 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 120.7327 calculate D2E/DX2 analytically ! ! A13 A(3,4,6) 119.9238 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 119.9757 calculate D2E/DX2 analytically ! ! A15 A(6,4,17) 116.2601 calculate D2E/DX2 analytically ! ! A16 A(7,5,11) 107.0005 calculate D2E/DX2 analytically ! ! A17 A(7,5,18) 126.1598 calculate D2E/DX2 analytically ! ! A18 A(11,5,18) 120.5126 calculate D2E/DX2 analytically ! ! A19 A(4,6,8) 113.5631 calculate D2E/DX2 analytically ! ! A20 A(4,6,19) 107.4561 calculate D2E/DX2 analytically ! ! A21 A(4,6,20) 110.0827 calculate D2E/DX2 analytically ! ! A22 A(8,6,19) 109.0769 calculate D2E/DX2 analytically ! ! A23 A(8,6,20) 109.9438 calculate D2E/DX2 analytically ! ! A24 A(19,6,20) 106.4373 calculate D2E/DX2 analytically ! ! A25 A(2,7,5) 107.5785 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 99.9921 calculate D2E/DX2 analytically ! ! A27 A(2,7,21) 88.6351 calculate D2E/DX2 analytically ! ! A28 A(5,7,9) 107.0004 calculate D2E/DX2 analytically ! ! A29 A(5,7,21) 126.1479 calculate D2E/DX2 analytically ! ! A30 A(9,7,21) 120.5133 calculate D2E/DX2 analytically ! ! A31 A(2,8,6) 113.5586 calculate D2E/DX2 analytically ! ! A32 A(2,8,22) 110.0846 calculate D2E/DX2 analytically ! ! A33 A(2,8,23) 107.4531 calculate D2E/DX2 analytically ! ! A34 A(6,8,22) 109.9468 calculate D2E/DX2 analytically ! ! A35 A(6,8,23) 109.0771 calculate D2E/DX2 analytically ! ! A36 A(22,8,23) 106.44 calculate D2E/DX2 analytically ! ! A37 A(7,9,10) 109.0161 calculate D2E/DX2 analytically ! ! A38 A(7,9,13) 134.7625 calculate D2E/DX2 analytically ! ! A39 A(10,9,13) 116.2193 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 107.9637 calculate D2E/DX2 analytically ! ! A41 A(5,11,10) 109.0166 calculate D2E/DX2 analytically ! ! A42 A(5,11,12) 134.7623 calculate D2E/DX2 analytically ! ! A43 A(10,11,12) 116.2189 calculate D2E/DX2 analytically ! ! A44 A(5,18,20) 104.6038 calculate D2E/DX2 analytically ! ! A45 A(6,20,18) 99.9349 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 65.8745 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -33.6783 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,15) 169.2205 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) -104.4039 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,8) 156.0434 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) -1.0579 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 0.0046 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,16) -170.3207 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,4) 170.324 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,16) -0.0012 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,5) -57.5002 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.0453 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,21) 174.8096 calculate D2E/DX2 analytically ! ! D14 D(8,2,7,5) 63.4356 calculate D2E/DX2 analytically ! ! D15 D(8,2,7,9) 174.9811 calculate D2E/DX2 analytically ! ! D16 D(8,2,7,21) -64.2547 calculate D2E/DX2 analytically ! ! D17 D(15,2,7,5) -179.1536 calculate D2E/DX2 analytically ! ! D18 D(15,2,7,9) -67.6081 calculate D2E/DX2 analytically ! ! D19 D(15,2,7,21) 53.1561 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,6) 32.2172 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,22) 155.9759 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,23) -88.5035 calculate D2E/DX2 analytically ! ! D23 D(7,2,8,6) -68.4297 calculate D2E/DX2 analytically ! ! D24 D(7,2,8,22) 55.3289 calculate D2E/DX2 analytically ! ! D25 D(7,2,8,23) 170.8496 calculate D2E/DX2 analytically ! ! D26 D(15,2,8,6) -169.8603 calculate D2E/DX2 analytically ! ! D27 D(15,2,8,22) -46.1016 calculate D2E/DX2 analytically ! ! D28 D(15,2,8,23) 69.4191 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,6) 33.6638 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,17) -169.2166 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,6) -156.052 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,17) 1.0676 calculate D2E/DX2 analytically ! ! D33 D(3,4,6,8) -32.1947 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,19) 88.5305 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,20) -155.9514 calculate D2E/DX2 analytically ! ! D36 D(17,4,6,8) 169.8643 calculate D2E/DX2 analytically ! ! D37 D(17,4,6,19) -69.4105 calculate D2E/DX2 analytically ! ! D38 D(17,4,6,20) 46.1076 calculate D2E/DX2 analytically ! ! D39 D(11,5,7,2) 106.6956 calculate D2E/DX2 analytically ! ! D40 D(11,5,7,9) 0.0059 calculate D2E/DX2 analytically ! ! D41 D(11,5,7,21) -151.7392 calculate D2E/DX2 analytically ! ! D42 D(18,5,7,2) -101.5366 calculate D2E/DX2 analytically ! ! D43 D(18,5,7,9) 151.7737 calculate D2E/DX2 analytically ! ! D44 D(18,5,7,21) 0.0286 calculate D2E/DX2 analytically ! ! D45 D(7,5,11,10) -0.3265 calculate D2E/DX2 analytically ! ! D46 D(7,5,11,12) 179.0894 calculate D2E/DX2 analytically ! ! D47 D(18,5,11,10) -154.0108 calculate D2E/DX2 analytically ! ! D48 D(18,5,11,12) 25.4051 calculate D2E/DX2 analytically ! ! D49 D(7,5,18,20) 72.0403 calculate D2E/DX2 analytically ! ! D50 D(11,5,18,20) -139.6341 calculate D2E/DX2 analytically ! ! D51 D(4,6,8,2) -0.0128 calculate D2E/DX2 analytically ! ! D52 D(4,6,8,22) -123.8465 calculate D2E/DX2 analytically ! ! D53 D(4,6,8,23) 119.7892 calculate D2E/DX2 analytically ! ! D54 D(19,6,8,2) -119.8213 calculate D2E/DX2 analytically ! ! D55 D(19,6,8,22) 116.345 calculate D2E/DX2 analytically ! ! D56 D(19,6,8,23) -0.0194 calculate D2E/DX2 analytically ! ! D57 D(20,6,8,2) 123.8194 calculate D2E/DX2 analytically ! ! D58 D(20,6,8,22) -0.0143 calculate D2E/DX2 analytically ! ! D59 D(20,6,8,23) -116.3786 calculate D2E/DX2 analytically ! ! D60 D(4,6,20,18) 33.7806 calculate D2E/DX2 analytically ! ! D61 D(8,6,20,18) -92.0547 calculate D2E/DX2 analytically ! ! D62 D(19,6,20,18) 149.9398 calculate D2E/DX2 analytically ! ! D63 D(2,7,9,10) -111.6796 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,13) 68.8843 calculate D2E/DX2 analytically ! ! D65 D(5,7,9,10) 0.3165 calculate D2E/DX2 analytically ! ! D66 D(5,7,9,13) -179.1196 calculate D2E/DX2 analytically ! ! D67 D(21,7,9,10) 153.9754 calculate D2E/DX2 analytically ! ! D68 D(21,7,9,13) -25.4607 calculate D2E/DX2 analytically ! ! D69 D(7,9,10,11) -0.521 calculate D2E/DX2 analytically ! ! D70 D(13,9,10,11) 179.0327 calculate D2E/DX2 analytically ! ! D71 D(9,10,11,5) 0.5247 calculate D2E/DX2 analytically ! ! D72 D(9,10,11,12) -179.013 calculate D2E/DX2 analytically ! ! D73 D(5,18,20,6) 20.1862 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759976 0.971037 1.394826 2 6 0 1.335754 1.320903 0.175588 3 6 0 0.589413 -0.386247 1.679632 4 6 0 1.004475 -1.315947 0.728949 5 6 0 -0.435477 -0.782277 -0.793498 6 6 0 2.196174 -1.030340 -0.119545 7 6 0 -0.263283 0.585669 -1.080998 8 6 0 2.382153 0.449048 -0.429876 9 6 0 -1.418389 1.306224 -0.477392 10 8 0 -2.256877 0.373321 0.164345 11 6 0 -1.697119 -0.907566 -0.012256 12 8 0 -2.318685 -1.839257 0.472909 13 8 0 -1.775618 2.472489 -0.432697 14 1 0 0.304993 1.736138 2.042134 15 1 0 1.323327 2.371503 -0.158015 16 1 0 -0.001220 -0.700766 2.553488 17 1 0 0.726663 -2.377096 0.838367 18 1 0 -0.069573 -1.618578 -1.394482 19 1 0 3.102272 -1.407296 0.432756 20 1 0 2.139135 -1.617611 -1.074386 21 1 0 0.259976 1.001844 -1.945565 22 1 0 2.418888 0.605604 -1.540722 23 1 0 3.377988 0.787224 -0.027258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393007 0.000000 3 C 1.397292 2.394480 0.000000 4 C 2.394466 2.714578 1.392989 0.000000 5 C 3.048275 2.915434 2.706217 2.162432 0.000000 6 C 2.891625 2.521066 2.496713 1.490523 2.727881 7 C 2.706524 2.162521 3.048408 2.915350 1.408397 8 C 2.496692 1.490527 2.891654 2.521127 3.096356 9 C 2.891855 2.830530 3.398305 3.768463 2.329780 10 O 3.312514 3.715512 3.312763 3.716022 2.360162 11 C 3.397991 3.768246 2.891797 2.831038 1.489220 12 O 4.269172 4.840448 3.467629 3.373841 2.503491 13 O 3.467483 3.372951 4.269389 4.840516 3.538313 14 H 1.100634 2.172298 2.171823 3.395430 3.864132 15 H 2.165637 1.102363 3.394224 3.806003 3.666546 16 H 2.171829 3.395447 1.100633 2.172283 3.376024 17 H 3.394223 3.805978 2.165652 1.102356 2.560664 18 H 3.895446 3.616713 3.376845 2.398776 1.092917 19 H 3.473960 3.260336 2.985248 2.120572 3.796053 20 H 3.834082 3.292829 3.391535 2.151853 2.721270 21 H 3.377745 2.399664 3.895816 3.616554 2.234726 22 H 3.391604 2.151872 3.834244 3.293073 3.260668 23 H 2.984979 2.120538 3.473710 3.260175 4.194398 6 7 8 9 10 6 C 0.000000 7 C 3.095934 0.000000 8 C 1.522985 2.727812 0.000000 9 C 4.318872 1.489231 3.896297 0.000000 10 O 4.677662 2.360166 4.677546 1.408970 0.000000 11 C 3.896706 2.329773 4.319175 2.279234 1.408967 12 O 4.624857 3.538300 5.305586 3.407001 2.234845 13 O 5.304999 2.503506 4.624001 1.220567 2.234855 14 H 3.987834 3.376458 3.475921 3.082674 3.456376 15 H 3.512247 2.560944 2.211528 2.958686 4.112724 16 H 3.475955 3.864335 3.987857 3.901617 3.456828 17 H 2.211517 3.666323 3.512289 4.460865 4.113467 18 H 2.665540 2.234838 3.349105 3.348854 3.343935 19 H 1.126119 4.194082 2.169958 5.350508 5.653593 20 H 1.122436 3.259770 2.178424 4.643403 4.982287 21 H 3.348580 1.092922 2.665808 2.250575 3.343847 22 H 2.178454 2.721357 1.122425 4.043047 4.982367 23 H 2.169963 3.796031 1.126123 4.845329 5.653294 11 12 13 14 15 11 C 0.000000 12 O 1.220564 0.000000 13 O 3.407008 4.439166 0.000000 14 H 3.901043 4.704211 3.316014 0.000000 15 H 4.460564 5.602929 3.112733 2.506261 0.000000 16 H 3.082513 3.315964 4.704822 2.508735 4.306450 17 H 2.959358 3.113997 5.603168 4.306454 4.888555 18 H 2.250554 2.931613 4.535686 4.817131 4.403381 19 H 4.845815 5.438288 6.292500 4.505112 4.218172 20 H 4.043405 4.723919 5.697892 4.931977 4.173525 21 H 3.348694 4.535456 2.931759 4.054992 2.490385 22 H 4.644072 5.698829 4.723014 4.310860 2.496104 23 H 5.350631 6.292905 5.437294 3.824410 2.597821 16 17 18 19 20 16 H 0.000000 17 H 2.506299 0.000000 18 H 4.053828 2.488967 0.000000 19 H 3.824703 2.597797 3.666612 0.000000 20 H 4.310822 2.496100 2.231783 1.800928 0.000000 21 H 4.817529 4.402875 2.697945 4.420295 3.339421 22 H 4.932148 4.173750 3.340780 2.900586 2.288759 23 H 4.504821 4.218027 4.420731 2.259103 2.900770 21 22 23 21 H 0.000000 22 H 2.231995 0.000000 23 H 3.667147 1.800954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845716 0.698241 1.436101 2 6 0 1.303245 1.357131 0.297241 3 6 0 0.845773 -0.699051 1.435825 4 6 0 1.303441 -1.357447 0.296758 5 6 0 -0.277392 -0.704316 -1.026305 6 6 0 2.401686 -0.761399 -0.515797 7 6 0 -0.277190 0.704081 -1.026484 8 6 0 2.401700 0.761586 -0.515405 9 6 0 -1.466651 1.139770 -0.243434 10 8 0 -2.154766 0.000304 0.218422 11 6 0 -1.467050 -1.139464 -0.243274 12 8 0 -1.949703 -2.219320 0.057948 13 8 0 -1.948717 2.219846 0.057949 14 1 0 0.348353 1.253778 2.245671 15 1 0 1.153022 2.444144 0.192167 16 1 0 0.348477 -1.254957 2.245181 17 1 0 1.153290 -2.444411 0.191158 18 1 0 0.142411 -1.349339 -1.802306 19 1 0 3.376276 -1.129575 -0.088285 20 1 0 2.352538 -1.143989 -1.569870 21 1 0 0.142477 1.348606 -1.802981 22 1 0 2.352823 1.144770 -1.569264 23 1 0 3.376154 1.129528 -0.087374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577950 0.8582179 0.6510181 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 468.6313300971 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\lx-endo-guess.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) = -0.515047683849E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.36D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.88D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 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 -- -1.55279 -1.45885 -1.44115 -1.36647 -1.22989 Alpha occ. eigenvalues -- -1.19319 -1.18305 -0.97000 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83219 -0.81051 -0.68081 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60026 -0.58565 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54054 -0.52976 -0.52505 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36845 -0.34504 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05601 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09389 0.10659 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13414 0.13823 0.14164 Alpha virt. eigenvalues -- 0.14323 0.14625 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15827 0.16197 0.17503 0.18344 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150375 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150344 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083480 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206879 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 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 4.206852 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140021 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678876 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258667 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678878 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265254 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 6.265266 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847281 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861260 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847283 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861274 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826710 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 0.900616 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909909 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826718 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909896 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900625 Mulliken charges: 1 1 C -0.150375 2 C -0.083497 3 C -0.150344 4 C -0.083480 5 C -0.206879 6 C -0.140038 7 C -0.206852 8 C -0.140021 9 C 0.321124 10 O -0.258667 11 C 0.321122 12 O -0.265254 13 O -0.265266 14 H 0.152719 15 H 0.138740 16 H 0.152717 17 H 0.138726 18 H 0.173290 19 H 0.099384 20 H 0.090091 21 H 0.173282 22 H 0.090104 23 H 0.099375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002344 2 C 0.055243 3 C 0.002373 4 C 0.055247 5 C -0.033589 6 C 0.049437 7 C -0.033571 8 C 0.049458 9 C 0.321124 10 O -0.258667 11 C 0.321122 12 O -0.265254 13 O -0.265266 APT charges: 1 1 C -0.189016 2 C -0.066784 3 C -0.189005 4 C -0.066723 5 C -0.150596 6 C -0.041889 7 C -0.150550 8 C -0.041826 9 C 1.114896 10 O -0.809681 11 C 1.114962 12 O -0.710993 13 O -0.710965 14 H 0.147453 15 H 0.098225 16 H 0.147449 17 H 0.098212 18 H 0.116833 19 H 0.050508 20 H 0.036073 21 H 0.116841 22 H 0.036087 23 H 0.050488 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041563 2 C 0.031441 3 C -0.041556 4 C 0.031488 5 C -0.033763 6 C 0.044693 7 C -0.033710 8 C 0.044749 9 C 1.114896 10 O -0.809681 11 C 1.114962 12 O -0.710993 13 O -0.710965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8559 Y= -0.0014 Z= -1.9285 Tot= 6.1653 N-N= 4.686313300971D+02 E-N=-8.394655408824D+02 KE=-4.711730106896D+01 Exact polarizability: 98.564 0.004 121.595 0.832 0.002 82.627 Approx polarizability: 66.305 0.006 116.034 0.794 0.003 72.226 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 --- -805.9329 -3.0226 -2.9564 -1.0922 -0.0104 0.2662 Low frequencies --- 0.5703 62.3841 111.7222 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5219924 23.5973961 8.9867561 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 -- -805.9329 62.3841 111.7222 Red. masses -- 6.7026 4.3322 6.8026 Frc consts -- 2.5650 0.0099 0.0500 IR Inten -- 71.6821 1.5348 3.4350 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.06 -0.06 -0.16 0.06 0.27 0.00 0.11 2 6 0.24 0.07 0.25 -0.09 -0.03 0.12 0.13 0.00 0.05 3 6 0.02 -0.09 -0.06 0.06 -0.16 -0.06 0.27 0.00 0.11 4 6 0.24 -0.07 0.25 0.09 -0.03 -0.12 0.13 0.00 0.05 5 6 -0.23 0.12 -0.23 -0.02 -0.06 0.03 0.01 0.00 0.17 6 6 -0.01 0.00 0.00 0.01 0.11 -0.11 0.04 0.00 -0.07 7 6 -0.23 -0.12 -0.23 0.02 -0.06 -0.03 0.01 0.00 0.17 8 6 -0.01 0.00 0.00 -0.01 0.11 0.11 0.04 0.00 -0.07 9 6 -0.02 0.00 0.01 0.02 0.02 -0.08 -0.11 0.00 -0.01 10 8 -0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 -0.10 11 6 -0.02 0.00 0.01 -0.02 0.02 0.08 -0.11 0.00 -0.01 12 8 0.01 0.00 0.00 -0.03 0.06 0.19 -0.21 0.01 -0.15 13 8 0.01 0.00 0.00 0.03 0.05 -0.19 -0.20 -0.01 -0.15 14 1 -0.22 -0.05 -0.10 -0.11 -0.27 0.09 0.37 0.00 0.17 15 1 0.06 0.02 0.03 -0.18 -0.04 0.19 0.12 0.00 0.07 16 1 -0.22 0.05 -0.10 0.11 -0.27 -0.09 0.38 0.00 0.17 17 1 0.06 -0.02 0.03 0.18 -0.04 -0.19 0.12 0.00 0.07 18 1 0.28 -0.12 0.26 -0.09 -0.10 0.03 0.04 0.01 0.18 19 1 0.04 0.02 -0.08 0.06 0.07 -0.25 0.09 0.00 -0.17 20 1 -0.08 -0.01 0.01 -0.07 0.27 -0.17 -0.07 0.00 -0.06 21 1 0.28 0.12 0.26 0.09 -0.10 -0.03 0.04 -0.01 0.17 22 1 -0.08 0.01 0.01 0.07 0.27 0.17 -0.06 0.00 -0.06 23 1 0.04 -0.02 -0.08 -0.06 0.07 0.25 0.09 0.00 -0.17 4 5 6 A A A Frequencies -- 113.5662 166.3862 188.0854 Red. masses -- 7.1879 15.5217 2.2237 Frc consts -- 0.0546 0.2532 0.0463 IR Inten -- 0.2320 0.9938 0.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 2 6 0.12 -0.07 0.06 -0.02 0.00 0.00 -0.09 -0.05 -0.02 3 6 -0.07 -0.08 -0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 4 6 -0.11 -0.07 -0.06 -0.02 0.00 -0.01 0.09 -0.05 0.02 5 6 0.02 0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 6 6 -0.02 -0.14 0.02 -0.01 0.00 0.02 0.13 0.01 0.12 7 6 -0.02 0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 8 6 0.02 -0.14 -0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 9 6 -0.11 0.08 -0.02 0.07 0.00 0.08 -0.01 0.03 0.00 10 8 0.00 0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 11 6 0.11 0.08 0.02 0.07 0.00 0.08 0.01 0.03 0.00 12 8 0.32 0.02 0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 13 8 -0.32 0.02 -0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 14 1 0.15 -0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 15 1 0.24 -0.05 0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 16 1 -0.14 -0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 17 1 -0.23 -0.05 -0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 18 1 0.02 0.26 -0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 19 1 -0.07 -0.16 0.11 -0.01 0.00 0.04 0.11 0.24 0.37 20 1 0.06 -0.16 0.02 0.01 0.00 0.02 0.38 -0.17 0.18 21 1 -0.02 0.26 0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 22 1 -0.06 -0.16 -0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 23 1 0.07 -0.16 -0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 7 8 9 A A A Frequencies -- 221.7190 241.5556 340.3507 Red. masses -- 4.0730 3.2238 3.0426 Frc consts -- 0.1180 0.1108 0.2077 IR Inten -- 4.6955 0.6157 0.4206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 2 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 3 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 4 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 5 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 6 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 7 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 8 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 9 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 10 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 11 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 12 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 13 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 14 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 15 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 16 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 17 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 18 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 19 1 0.15 -0.01 0.21 -0.09 0.13 0.35 -0.03 0.00 0.33 20 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 21 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 22 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 23 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 10 11 12 A A A Frequencies -- 392.2809 447.5781 492.3643 Red. masses -- 10.8492 7.7081 2.1128 Frc consts -- 0.9837 0.9098 0.3018 IR Inten -- 18.4975 0.2217 0.3107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 0.08 2 6 0.03 0.01 0.06 -0.06 0.00 -0.07 -0.09 -0.03 -0.06 3 6 -0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 -0.08 4 6 0.03 -0.01 0.06 0.06 0.00 0.07 0.09 -0.03 0.06 5 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 -0.01 0.02 6 6 -0.05 0.00 -0.05 0.00 0.04 0.03 0.01 0.01 -0.01 7 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 -0.01 -0.02 8 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 -0.01 0.01 0.01 9 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 0.01 -0.02 10 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 11 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 0.01 0.02 12 8 -0.32 0.28 0.22 -0.03 0.01 0.16 0.01 0.00 -0.02 13 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 -0.01 0.00 0.02 14 1 -0.07 0.00 0.01 0.10 0.06 0.02 0.53 0.06 0.26 15 1 0.10 0.02 0.12 -0.02 0.02 -0.02 -0.13 -0.03 -0.06 16 1 -0.07 0.00 0.01 -0.10 0.06 -0.02 -0.53 0.06 -0.26 17 1 0.10 -0.02 0.12 0.02 0.02 0.02 0.13 -0.03 0.06 18 1 0.20 0.01 -0.11 -0.08 0.18 -0.37 0.03 -0.05 0.07 19 1 0.01 0.00 -0.18 0.02 0.08 0.01 0.09 0.01 -0.19 20 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 -0.14 0.04 -0.02 21 1 0.20 -0.01 -0.11 0.09 0.18 0.37 -0.03 -0.05 -0.07 22 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 0.14 0.04 0.02 23 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 -0.09 0.01 0.19 13 14 15 A A A Frequencies -- 549.6193 583.1744 600.5716 Red. masses -- 6.4148 5.5388 5.4329 Frc consts -- 1.1417 1.1098 1.1545 IR Inten -- 11.8600 0.8254 0.7999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 2 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 3 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 4 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 5 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 6 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 7 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 8 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 9 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 10 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 11 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 12 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 13 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 14 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 15 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 16 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 0.00 17 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 18 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 19 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 20 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 21 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 22 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 23 1 0.08 0.10 -0.12 -0.19 -0.14 0.09 -0.16 -0.13 0.28 16 17 18 A A A Frequencies -- 677.8434 698.3338 732.3321 Red. masses -- 7.2707 12.1312 5.9007 Frc consts -- 1.9683 3.4856 1.8645 IR Inten -- 6.6278 1.3953 5.9414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 0.02 3 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 4 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 -0.02 5 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 0.22 -0.17 0.11 6 6 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 7 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 -0.22 -0.17 -0.11 8 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 9 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 0.09 0.05 0.31 10 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 0.02 0.00 11 6 0.26 0.04 0.36 -0.06 0.39 -0.06 -0.09 0.05 -0.31 12 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 0.09 0.10 0.03 13 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 -0.09 0.10 -0.03 14 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 15 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 -0.05 -0.12 16 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 17 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 -0.05 0.12 18 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 0.41 -0.19 0.20 19 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 20 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 21 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 -0.41 -0.19 -0.20 22 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 23 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 19 20 21 A A A Frequencies -- 773.3547 800.3521 801.7859 Red. masses -- 6.3615 1.2580 1.1391 Frc consts -- 2.2416 0.4748 0.4315 IR Inten -- 2.2985 0.7597 62.7791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 2 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 3 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 4 6 0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 5 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.03 6 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 0.02 7 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 0.01 -0.01 0.03 8 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 0.02 9 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 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 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.03 0.01 0.11 -0.02 0.06 -0.41 -0.06 -0.22 15 1 0.13 0.05 0.12 0.06 0.05 0.03 -0.39 -0.08 -0.27 16 1 -0.04 -0.03 -0.01 0.11 0.02 0.06 -0.41 0.06 -0.22 17 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 -0.39 0.08 -0.27 18 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.08 0.01 0.06 19 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 0.03 -0.07 -0.11 20 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 -0.12 0.07 -0.01 21 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.08 -0.01 0.06 22 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 -0.12 -0.07 -0.01 23 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 0.03 0.07 -0.11 22 23 24 A A A Frequencies -- 879.6513 895.8568 974.0147 Red. masses -- 1.5250 1.1395 1.5969 Frc consts -- 0.6952 0.5388 0.8926 IR Inten -- 1.6632 15.7453 0.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 2 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 3 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.03 0.10 0.04 -0.03 4 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 5 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 6 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 7 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 8 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 9 6 0.01 0.00 -0.01 0.01 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 -0.02 0.00 11 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 15 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.31 -0.01 0.14 16 1 0.18 0.01 0.01 0.35 -0.05 0.18 -0.21 0.05 -0.21 17 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 18 1 0.02 0.06 0.01 0.35 -0.09 0.31 0.30 -0.15 0.31 19 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 20 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 21 1 -0.01 0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 22 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 23 1 0.15 0.02 -0.20 0.01 0.11 -0.09 0.12 0.03 -0.14 25 26 27 A A A Frequencies -- 980.7499 982.9003 995.1476 Red. masses -- 1.3122 1.4260 1.8988 Frc consts -- 0.7436 0.8117 1.1079 IR Inten -- 1.7895 6.1565 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 2 6 0.06 0.04 0.05 0.02 0.02 0.01 0.00 0.12 0.00 3 6 -0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 4 6 0.06 -0.04 0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 5 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 6 6 0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 7 6 0.01 0.00 0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 8 6 0.01 0.03 -0.03 0.02 0.00 0.01 0.00 -0.04 0.08 9 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.18 0.00 0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 15 1 -0.38 -0.05 -0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 16 1 0.19 -0.01 0.15 -0.49 0.03 -0.26 -0.10 -0.08 0.02 17 1 -0.38 0.05 -0.23 0.19 -0.03 0.14 0.26 0.06 0.14 18 1 -0.24 0.18 -0.26 -0.22 0.11 -0.22 0.34 -0.15 0.31 19 1 0.07 0.16 0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 20 1 0.05 -0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 21 1 -0.25 -0.18 -0.27 0.21 0.11 0.21 -0.33 -0.15 -0.31 22 1 0.05 0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 23 1 0.07 -0.16 0.01 0.04 -0.02 -0.06 0.11 -0.13 -0.14 28 29 30 A A A Frequencies -- 1058.7122 1060.4129 1071.3498 Red. masses -- 2.1778 1.6524 1.9842 Frc consts -- 1.4382 1.0948 1.3418 IR Inten -- 1.7729 2.3332 7.1405 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 2 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 3 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 4 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 5 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 6 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 7 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 8 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 9 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 10 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 11 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 12 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 13 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 14 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 15 1 0.25 -0.09 -0.45 -0.22 -0.01 -0.08 -0.04 -0.03 -0.04 16 1 0.09 -0.16 -0.08 0.03 -0.20 -0.17 -0.03 0.02 -0.02 17 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 18 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 19 1 -0.08 0.17 0.08 0.11 -0.08 -0.20 0.09 0.00 -0.15 20 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 21 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 22 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 23 1 -0.08 -0.17 0.08 -0.11 -0.07 0.20 -0.09 0.00 0.15 31 32 33 A A A Frequencies -- 1094.0621 1099.5461 1099.7052 Red. masses -- 1.5959 2.3385 1.7801 Frc consts -- 1.1255 1.6658 1.2684 IR Inten -- 5.1919 7.7946 13.9519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 2 6 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.10 0.08 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 5 6 -0.11 0.03 0.06 -0.12 -0.01 0.10 0.04 -0.02 0.00 6 6 0.03 -0.03 -0.02 0.01 -0.02 0.00 -0.10 -0.01 0.02 7 6 -0.11 -0.02 0.06 -0.13 0.01 0.10 -0.04 -0.02 -0.01 8 6 0.03 0.03 -0.02 0.02 0.02 -0.01 0.10 -0.01 -0.02 9 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 10 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.00 0.06 0.00 11 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 -0.02 0.00 12 8 0.02 0.05 -0.02 0.04 0.06 -0.02 0.00 -0.02 0.00 13 8 0.02 -0.05 -0.02 0.04 -0.07 -0.02 0.00 -0.01 0.00 14 1 -0.02 -0.03 0.01 0.00 -0.03 0.01 -0.14 -0.34 0.19 15 1 0.03 0.03 0.16 -0.03 0.01 0.06 0.05 0.11 0.16 16 1 -0.02 0.03 0.01 0.01 0.00 0.00 0.14 -0.34 -0.19 17 1 0.03 -0.03 0.16 -0.04 0.00 0.05 -0.05 0.11 -0.16 18 1 0.27 0.55 -0.16 -0.43 -0.42 0.28 0.00 0.13 -0.15 19 1 -0.05 -0.19 0.01 -0.02 -0.03 0.04 -0.23 -0.18 0.22 20 1 0.06 0.05 -0.05 -0.01 -0.04 0.01 -0.08 -0.25 0.10 21 1 0.27 -0.55 -0.16 -0.42 0.43 0.29 0.02 0.11 0.13 22 1 0.06 -0.05 -0.05 0.00 0.02 0.00 0.08 -0.25 -0.10 23 1 -0.05 0.19 0.01 0.00 0.02 0.03 0.23 -0.18 -0.23 34 35 36 A A A Frequencies -- 1165.4657 1170.7378 1182.0162 Red. masses -- 1.2128 1.1503 1.2225 Frc consts -- 0.9706 0.9289 1.0063 IR Inten -- 1.6846 1.5649 0.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.00 0.01 0.00 0.01 -0.02 -0.04 2 6 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 -0.04 0.01 3 6 0.02 0.03 -0.04 0.00 0.01 0.00 0.01 0.02 -0.04 4 6 -0.01 0.04 -0.02 0.02 0.00 0.00 0.05 0.04 0.01 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 6 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 -0.02 0.02 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 0.02 0.02 9 6 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.01 -0.05 0.01 0.05 -0.02 0.13 0.38 -0.25 15 1 -0.05 -0.03 0.19 -0.09 0.00 0.12 -0.28 -0.05 0.34 16 1 0.03 0.01 -0.05 -0.01 0.05 0.02 0.13 -0.38 -0.25 17 1 -0.05 0.03 0.19 0.09 0.00 -0.12 -0.28 0.05 0.34 18 1 0.12 0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 19 1 0.22 0.36 -0.16 -0.16 -0.51 0.07 -0.12 -0.14 0.11 20 1 -0.26 -0.35 0.18 0.05 0.41 -0.09 0.00 0.11 -0.03 21 1 0.12 -0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 22 1 -0.26 0.35 0.19 -0.05 0.41 0.09 0.00 -0.11 -0.03 23 1 0.22 -0.36 -0.16 0.16 -0.51 -0.07 -0.12 0.14 0.11 37 38 39 A A A Frequencies -- 1201.5381 1204.0954 1208.8849 Red. masses -- 1.4135 1.1517 3.0522 Frc consts -- 1.2023 0.9838 2.6280 IR Inten -- 1.1177 33.6975 233.3444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 2 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 3 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 4 6 -0.03 -0.08 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 5 6 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 6 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 7 6 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 8 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 9 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 10 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 11 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 14 1 0.04 0.56 -0.24 0.06 0.30 -0.15 -0.02 -0.15 0.08 15 1 0.14 0.09 -0.15 -0.33 -0.01 0.46 0.19 0.00 -0.31 16 1 0.04 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.15 -0.08 17 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.19 0.00 0.31 18 1 0.07 -0.01 0.04 -0.04 -0.08 0.06 -0.32 -0.33 0.16 19 1 0.13 0.11 -0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 20 1 0.02 -0.08 0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 21 1 0.07 0.01 0.04 0.04 -0.08 -0.06 0.32 -0.33 -0.16 22 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 23 1 0.13 -0.11 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 40 41 42 A A A Frequencies -- 1240.4250 1306.5494 1335.6774 Red. masses -- 1.1165 2.8469 1.3215 Frc consts -- 1.0121 2.8633 1.3891 IR Inten -- 2.6954 10.9372 0.0579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 0.06 -0.04 2 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 -0.02 -0.06 3 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.06 0.04 4 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 -0.02 0.06 5 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 0.01 0.01 -0.01 6 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 7 6 -0.02 0.01 0.00 -0.19 0.08 0.16 -0.01 0.01 0.01 8 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 9 6 0.00 0.00 0.00 0.08 0.04 -0.05 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.08 0.04 0.05 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 14 1 -0.02 -0.04 0.03 0.01 0.08 -0.04 -0.07 -0.39 0.22 15 1 -0.17 0.01 0.20 0.05 0.01 -0.02 -0.21 -0.02 0.30 16 1 -0.02 0.04 0.03 -0.01 0.08 0.05 0.07 -0.39 -0.22 17 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 0.21 -0.02 -0.30 18 1 0.03 0.00 0.02 -0.23 -0.56 0.17 -0.03 -0.04 0.01 19 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 0.11 0.21 -0.07 20 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 0.15 0.22 -0.10 21 1 0.03 0.00 0.02 0.23 -0.56 -0.17 0.03 -0.04 -0.01 22 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 -0.15 0.22 0.10 23 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 -0.11 0.21 0.07 43 44 45 A A A Frequencies -- 1391.4381 1391.4706 1403.8566 Red. masses -- 1.1164 7.8787 1.4365 Frc consts -- 1.2735 8.9878 1.6680 IR Inten -- 3.3465 206.8270 10.5235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 3 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 4 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 5 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 6 6 -0.03 0.05 0.02 0.02 0.01 -0.01 -0.08 -0.08 0.06 7 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 8 6 0.03 0.05 -0.02 0.03 0.00 -0.01 -0.08 0.08 0.06 9 6 -0.01 -0.01 0.01 0.34 0.22 -0.23 0.02 0.01 -0.01 10 8 0.01 0.00 0.00 -0.27 0.00 0.18 -0.01 0.00 0.01 11 6 -0.01 0.00 0.00 0.34 -0.22 -0.23 0.02 -0.01 -0.01 12 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 14 1 -0.01 -0.04 0.03 0.00 0.00 0.02 0.01 -0.04 0.00 15 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 16 1 0.01 -0.04 -0.03 0.00 -0.02 0.01 0.01 0.04 0.00 17 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 18 1 -0.03 -0.01 -0.01 -0.23 -0.24 0.18 -0.04 -0.02 0.00 19 1 0.07 -0.25 -0.41 -0.01 0.04 0.07 0.11 -0.17 -0.42 20 1 0.44 -0.24 0.08 -0.08 0.02 0.00 0.48 -0.11 0.03 21 1 0.04 -0.02 0.00 -0.22 0.24 0.18 -0.04 0.02 0.00 22 1 -0.43 -0.24 -0.08 -0.22 -0.09 -0.03 0.48 0.11 0.03 23 1 -0.07 -0.25 0.41 -0.03 -0.12 0.20 0.11 0.17 -0.42 46 47 48 A A A Frequencies -- 1408.2116 1441.4168 1480.2698 Red. masses -- 2.0949 2.3168 5.6620 Frc consts -- 2.4476 2.8361 7.3097 IR Inten -- 1.5424 3.1181 98.3372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 2 6 -0.02 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 3 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 4 6 -0.02 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 6 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 8 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -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 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 15 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 16 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 17 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 18 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 19 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 20 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.04 21 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 22 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 23 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 49 50 51 A A A Frequencies -- 1544.9297 1672.5853 1695.5350 Red. masses -- 4.5383 9.5420 8.4353 Frc consts -- 6.3821 15.7277 14.2877 IR Inten -- 2.8043 13.5246 18.2256 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.24 -0.11 0.07 0.43 -0.17 0.14 0.19 -0.31 2 6 -0.15 -0.01 0.23 -0.12 -0.13 0.17 -0.21 -0.13 0.34 3 6 0.05 0.24 -0.11 0.07 -0.43 -0.17 -0.14 0.19 0.31 4 6 -0.15 0.01 0.23 -0.12 0.13 0.17 0.21 -0.14 -0.34 5 6 -0.01 -0.06 0.00 0.01 -0.33 0.03 -0.02 0.01 0.00 6 6 0.06 0.03 -0.06 0.03 -0.01 -0.01 -0.07 -0.01 0.06 7 6 -0.01 0.06 0.00 0.01 0.33 0.03 0.02 0.00 0.00 8 6 0.06 -0.03 -0.06 0.03 0.01 -0.01 0.07 -0.01 -0.06 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.13 0.15 -0.32 0.02 0.02 0.06 0.04 -0.30 0.00 15 1 0.19 -0.05 -0.34 -0.04 -0.10 0.12 0.11 -0.15 -0.08 16 1 0.13 -0.15 -0.32 0.02 -0.02 0.06 -0.04 -0.30 0.00 17 1 0.19 0.05 -0.34 -0.04 0.10 0.12 -0.11 -0.15 0.08 18 1 0.01 -0.01 -0.04 0.04 -0.05 -0.21 0.05 -0.01 0.04 19 1 0.05 0.09 -0.01 0.07 0.09 -0.06 -0.03 -0.01 0.04 20 1 0.10 0.13 -0.07 0.10 0.08 -0.03 -0.14 -0.05 0.04 21 1 0.01 0.01 -0.04 0.04 0.05 -0.21 -0.05 -0.01 -0.04 22 1 0.10 -0.13 -0.07 0.10 -0.08 -0.03 0.14 -0.05 -0.04 23 1 0.05 -0.09 -0.01 0.07 -0.09 -0.06 0.03 -0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3644 2175.7965 2985.5328 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1671 35.9184 5.7042 IR Inten -- 616.8268 199.6718 0.5085 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 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 7 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 9 6 -0.27 0.49 0.17 -0.24 0.53 0.15 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 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 12 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 13 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.01 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 -0.03 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 21 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 -0.20 55 56 57 A A A Frequencies -- 3008.0493 3078.3716 3079.2610 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8247 5.8568 5.8770 IR Inten -- 11.2887 6.3346 2.0296 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 0.04 0.00 0.05 0.02 -0.02 -0.03 -0.02 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 0.04 0.00 0.05 0.02 0.02 -0.03 0.02 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 0.01 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 0.01 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 -0.51 0.20 -0.21 -0.34 0.12 -0.17 0.35 -0.12 0.17 20 1 0.00 -0.14 -0.36 0.04 0.20 0.56 -0.04 -0.18 -0.52 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.14 -0.36 0.04 -0.19 0.54 0.04 -0.19 0.54 23 1 -0.51 -0.20 -0.21 -0.33 -0.12 -0.16 -0.37 -0.13 -0.18 58 59 60 A A A Frequencies -- 3164.5059 3165.4735 3179.5053 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3638 6.3610 6.4201 IR Inten -- 49.5924 10.5687 46.0956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.04 2 6 0.01 -0.06 0.01 0.01 -0.05 0.01 0.00 -0.01 0.00 3 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.04 4 6 -0.01 -0.05 -0.01 0.01 0.06 0.01 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 -0.08 -0.12 0.08 -0.09 -0.14 -0.31 0.35 0.51 15 1 -0.10 0.69 -0.07 -0.09 0.65 -0.07 -0.02 0.16 -0.02 16 1 -0.07 -0.08 0.11 0.09 0.10 -0.14 0.31 0.35 -0.51 17 1 0.09 0.66 0.07 -0.10 -0.69 -0.07 0.02 0.16 0.02 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 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 -0.01 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 -- 3189.8753 3220.2519 3227.0658 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6021 6.6723 IR Inten -- 73.8342 52.8515 86.2745 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 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 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 15 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 16 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 17 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.01 0.02 0.02 -0.27 0.42 0.50 -0.27 0.42 0.50 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 -0.27 -0.41 0.50 22 1 0.00 0.00 -0.01 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 -- 1434.845242102.893972772.18302 X 0.99984 0.00000 -0.01764 Y 0.00000 1.00000 0.00001 Z 0.01764 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04119 0.03124 Rotational constants (GHZ): 1.25780 0.85822 0.65102 1 imaginary frequencies ignored. Zero-point vibrational energy 485717.5 (Joules/Mol) 116.08927 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.76 160.74 163.40 239.39 270.61 (Kelvin) 319.00 347.54 489.69 564.40 643.96 708.40 790.78 839.06 864.09 975.26 1004.75 1053.66 1112.68 1151.53 1153.59 1265.62 1288.94 1401.39 1411.08 1414.17 1431.79 1523.25 1525.70 1541.43 1574.11 1582.00 1582.23 1676.84 1684.43 1700.66 1728.74 1732.42 1739.31 1784.69 1879.83 1921.74 2001.97 2002.01 2019.83 2026.10 2073.87 2129.78 2222.81 2406.47 2439.49 3020.51 3130.48 4295.51 4327.91 4429.08 4430.36 4553.01 4554.40 4574.59 4589.51 4633.22 4643.02 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143685 Sum of electronic and thermal Enthalpies= 0.144629 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.706 33.484 27.563 Vibration 1 0.597 1.972 4.380 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.791 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.141 0.545 Vibration 13 0.940 1.068 0.480 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339896D-68 -68.468653 -157.654900 Total V=0 0.421959D+17 16.625271 38.281100 Vib (Bot) 0.351530D-82 -82.454038 -189.857438 Vib (Bot) 1 0.330925D+01 0.519729 1.196720 Vib (Bot) 2 0.183255D+01 0.263055 0.605707 Vib (Bot) 3 0.180207D+01 0.255771 0.588935 Vib (Bot) 4 0.121261D+01 0.083721 0.192774 Vib (Bot) 5 0.106483D+01 0.027280 0.062816 Vib (Bot) 6 0.891492D+00 -0.049882 -0.114859 Vib (Bot) 7 0.811165D+00 -0.090891 -0.209284 Vib (Bot) 8 0.545449D+00 -0.263246 -0.606146 Vib (Bot) 9 0.456911D+00 -0.340168 -0.783266 Vib (Bot) 10 0.383897D+00 -0.415785 -0.957381 Vib (Bot) 11 0.336059D+00 -0.473584 -1.090468 Vib (Bot) 12 0.285634D+00 -0.544190 -1.253044 Vib (Bot) 13 0.260467D+00 -0.584248 -1.345281 Vib (Bot) 14 0.248483D+00 -0.604703 -1.392380 Vib (V=0) 0.436402D+03 2.639886 6.078563 Vib (V=0) 1 0.384681D+01 0.585100 1.347243 Vib (V=0) 2 0.239953D+01 0.380127 0.875275 Vib (V=0) 3 0.237015D+01 0.374775 0.862952 Vib (V=0) 4 0.181165D+01 0.258074 0.594237 Vib (V=0) 5 0.167638D+01 0.224372 0.516635 Vib (V=0) 6 0.152213D+01 0.182453 0.420113 Vib (V=0) 7 0.145288D+01 0.162231 0.373551 Vib (V=0) 8 0.123994D+01 0.093401 0.215065 Vib (V=0) 9 0.117732D+01 0.070896 0.163244 Vib (V=0) 10 0.113038D+01 0.053224 0.122552 Vib (V=0) 11 0.110244D+01 0.042356 0.097527 Vib (V=0) 12 0.107584D+01 0.031746 0.073098 Vib (V=0) 13 0.106378D+01 0.026850 0.061824 Vib (V=0) 14 0.105834D+01 0.024625 0.056702 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103531D+07 6.015069 13.850207 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007725 0.000000977 -0.000000683 2 6 0.000040834 0.000008420 0.000025392 3 6 0.000004090 0.000011245 0.000018249 4 6 0.000034152 -0.000004573 0.000029202 5 6 -0.000021874 -0.000026552 -0.000028104 6 6 0.000011267 0.000001630 -0.000013068 7 6 -0.000039484 0.000016650 -0.000036323 8 6 -0.000004726 -0.000008902 0.000009084 9 6 0.000000977 0.000001247 0.000013556 10 8 -0.000002120 0.000000359 -0.000002051 11 6 -0.000011909 0.000007018 0.000002627 12 8 -0.000003023 -0.000004235 0.000002467 13 8 -0.000007622 -0.000003606 -0.000010040 14 1 -0.000000783 -0.000000569 -0.000000869 15 1 0.000000329 -0.000000558 -0.000005744 16 1 -0.000001400 0.000001023 -0.000000054 17 1 0.000009099 -0.000008496 0.000008088 18 1 -0.000012110 -0.000000125 -0.000023770 19 1 -0.000001944 0.000000605 0.000001211 20 1 -0.000000606 0.000001882 0.000001857 21 1 0.000015352 0.000010771 0.000012228 22 1 -0.000000531 -0.000002528 0.000000734 23 1 -0.000000243 -0.000001684 -0.000003991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040834 RMS 0.000013557 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069150 RMS 0.000013781 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 --- -0.11708 0.00124 0.00431 0.00878 0.00988 Eigenvalues --- 0.01153 0.01197 0.01270 0.01602 0.01831 Eigenvalues --- 0.02148 0.02441 0.02760 0.02922 0.03101 Eigenvalues --- 0.03563 0.03685 0.03873 0.04158 0.04303 Eigenvalues --- 0.04733 0.04863 0.05941 0.06132 0.06312 Eigenvalues --- 0.06827 0.07667 0.07839 0.08783 0.10397 Eigenvalues --- 0.10851 0.11199 0.12288 0.12822 0.14381 Eigenvalues --- 0.16598 0.17069 0.18435 0.18987 0.28008 Eigenvalues --- 0.30276 0.31287 0.31666 0.32278 0.33444 Eigenvalues --- 0.34493 0.35171 0.35383 0.35822 0.36457 Eigenvalues --- 0.36938 0.37593 0.39177 0.41094 0.42008 Eigenvalues --- 0.43020 0.46403 0.51976 0.57020 0.64384 Eigenvalues --- 0.71282 1.17464 1.18501 Eigenvectors required to have negative eigenvalues: R4 R11 R7 R2 D33 1 -0.60545 0.19097 0.17446 -0.16926 -0.16676 D42 D43 D35 R1 D60 1 -0.16468 -0.15565 -0.15545 0.15021 -0.15011 Angle between quadratic step and forces= 81.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032792 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63240 0.00001 0.00000 0.00008 0.00008 2.63249 R2 2.64050 0.00000 0.00000 -0.00009 -0.00009 2.64040 R3 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08657 0.00007 0.00000 -0.00025 -0.00025 4.08632 R5 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R6 2.08316 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.63237 0.00001 0.00000 0.00012 0.00012 2.63249 R8 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.81668 0.00000 0.00000 0.00002 0.00002 2.81670 R10 2.08315 0.00001 0.00000 0.00002 0.00002 2.08317 R11 2.66148 0.00003 0.00000 0.00017 0.00017 2.66166 R12 2.81422 0.00001 0.00000 0.00002 0.00002 2.81424 R13 2.06531 0.00001 0.00000 0.00002 0.00002 2.06534 R14 2.87802 -0.00001 0.00000 -0.00004 -0.00004 2.87799 R15 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12110 0.00002 0.00000 -0.00001 -0.00001 2.12109 R17 2.81424 0.00001 0.00000 0.00000 0.00000 2.81424 R18 2.06532 0.00000 0.00000 0.00001 0.00001 2.06534 R19 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R20 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R21 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R24 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R25 4.21746 0.00003 0.00000 0.00029 0.00029 4.21775 A1 2.06329 0.00001 0.00000 -0.00002 -0.00002 2.06326 A2 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A3 2.10007 0.00000 0.00000 0.00006 0.00006 2.10013 A4 1.68863 0.00004 0.00000 -0.00002 -0.00002 1.68861 A5 2.09301 -0.00001 0.00000 0.00002 0.00002 2.09302 A6 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A7 1.65509 -0.00002 0.00000 0.00011 0.00011 1.65520 A8 1.71110 -0.00002 0.00000 0.00000 0.00000 1.71110 A9 2.02913 0.00001 0.00000 -0.00005 -0.00005 2.02907 A10 2.06329 -0.00001 0.00000 -0.00003 -0.00003 2.06326 A11 2.10008 0.00000 0.00000 0.00005 0.00005 2.10013 A12 2.10718 0.00001 0.00000 -0.00002 -0.00002 2.10716 A13 2.09307 0.00001 0.00000 -0.00004 -0.00004 2.09302 A14 2.09397 0.00000 0.00000 -0.00005 -0.00005 2.09392 A15 2.02912 -0.00001 0.00000 -0.00005 -0.00005 2.02907 A16 1.86751 0.00000 0.00000 -0.00004 -0.00004 1.86748 A17 2.20190 0.00000 0.00000 -0.00020 -0.00020 2.20170 A18 2.10334 0.00000 0.00000 -0.00005 -0.00005 2.10329 A19 1.98205 0.00000 0.00000 -0.00006 -0.00006 1.98199 A20 1.87546 -0.00002 0.00000 0.00000 0.00000 1.87546 A21 1.92131 0.00002 0.00000 0.00000 0.00000 1.92130 A22 1.90375 0.00001 0.00000 0.00002 0.00002 1.90377 A23 1.91888 -0.00002 0.00000 0.00002 0.00002 1.91890 A24 1.85768 0.00001 0.00000 0.00003 0.00003 1.85771 A25 1.87760 0.00002 0.00000 -0.00003 -0.00003 1.87757 A26 1.74519 0.00002 0.00000 0.00053 0.00053 1.74572 A27 1.54698 -0.00003 0.00000 -0.00026 -0.00026 1.54671 A28 1.86751 -0.00001 0.00000 -0.00003 -0.00003 1.86748 A29 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A30 2.10335 0.00000 0.00000 -0.00006 -0.00006 2.10329 A31 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A32 1.92134 -0.00001 0.00000 -0.00004 -0.00004 1.92130 A33 1.87541 0.00001 0.00000 0.00005 0.00005 1.87546 A34 1.91893 0.00001 0.00000 -0.00004 -0.00004 1.91890 A35 1.90375 -0.00001 0.00000 0.00002 0.00002 1.90377 A36 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A37 1.90269 0.00001 0.00000 0.00003 0.00003 1.90272 A38 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A39 2.02841 -0.00001 0.00000 -0.00002 -0.00002 2.02839 A40 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 A41 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A42 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A43 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A44 1.82568 -0.00001 0.00000 -0.00016 -0.00016 1.82552 A45 1.74419 0.00005 0.00000 0.00009 0.00009 1.74428 D1 1.14973 0.00002 0.00000 0.00013 0.00013 1.14986 D2 -0.58780 0.00001 0.00000 0.00002 0.00002 -0.58778 D3 2.95345 0.00002 0.00000 0.00012 0.00012 2.95357 D4 -1.82219 0.00000 0.00000 0.00003 0.00003 -1.82216 D5 2.72347 0.00000 0.00000 -0.00009 -0.00009 2.72339 D6 -0.01846 0.00000 0.00000 0.00001 0.00001 -0.01845 D7 0.00008 -0.00001 0.00000 -0.00008 -0.00008 0.00000 D8 -2.97266 -0.00001 0.00000 -0.00008 -0.00008 -2.97273 D9 2.97272 0.00000 0.00000 0.00002 0.00002 2.97273 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -1.00357 0.00000 0.00000 -0.00045 -0.00045 -1.00402 D12 0.94327 0.00000 0.00000 -0.00028 -0.00028 0.94299 D13 3.05100 0.00000 0.00000 -0.00036 -0.00036 3.05064 D14 1.10716 -0.00001 0.00000 -0.00042 -0.00042 1.10674 D15 3.05400 0.00000 0.00000 -0.00025 -0.00025 3.05374 D16 -1.12146 0.00000 0.00000 -0.00033 -0.00033 -1.12178 D17 -3.12682 -0.00001 0.00000 -0.00046 -0.00046 -3.12728 D18 -1.17998 0.00000 0.00000 -0.00029 -0.00029 -1.18027 D19 0.92775 0.00000 0.00000 -0.00036 -0.00036 0.92739 D20 0.56230 0.00001 0.00000 -0.00009 -0.00009 0.56220 D21 2.72229 0.00001 0.00000 -0.00015 -0.00015 2.72214 D22 -1.54468 0.00001 0.00000 -0.00017 -0.00017 -1.54484 D23 -1.19432 -0.00003 0.00000 -0.00013 -0.00013 -1.19446 D24 0.96567 -0.00003 0.00000 -0.00019 -0.00019 0.96548 D25 2.98189 -0.00003 0.00000 -0.00021 -0.00021 2.98168 D26 -2.96462 0.00000 0.00000 -0.00017 -0.00017 -2.96480 D27 -0.80462 0.00000 0.00000 -0.00023 -0.00023 -0.80486 D28 1.21159 0.00000 0.00000 -0.00025 -0.00025 1.21134 D29 0.58754 0.00000 0.00000 0.00023 0.00023 0.58778 D30 -2.95339 0.00000 0.00000 -0.00019 -0.00019 -2.95357 D31 -2.72362 0.00000 0.00000 0.00024 0.00024 -2.72339 D32 0.01863 0.00000 0.00000 -0.00018 -0.00018 0.01845 D33 -0.56190 0.00001 0.00000 -0.00030 -0.00030 -0.56220 D34 1.54515 0.00001 0.00000 -0.00031 -0.00031 1.54484 D35 -2.72186 0.00002 0.00000 -0.00028 -0.00028 -2.72214 D36 2.96469 0.00001 0.00000 0.00010 0.00010 2.96480 D37 -1.21144 0.00000 0.00000 0.00010 0.00010 -1.21134 D38 0.80473 0.00001 0.00000 0.00013 0.00013 0.80486 D39 1.86219 0.00002 0.00000 0.00046 0.00046 1.86266 D40 0.00010 -0.00001 0.00000 -0.00010 -0.00010 0.00000 D41 -2.64835 0.00000 0.00000 0.00010 0.00010 -2.64825 D42 -1.77215 0.00002 0.00000 -0.00013 -0.00013 -1.77228 D43 2.64895 0.00000 0.00000 -0.00070 -0.00070 2.64825 D44 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D45 -0.00570 0.00001 0.00000 0.00004 0.00004 -0.00566 D46 3.12570 0.00000 0.00000 0.00008 0.00008 3.12578 D47 -2.68800 0.00000 0.00000 0.00065 0.00065 -2.68735 D48 0.44340 0.00000 0.00000 0.00068 0.00068 0.44409 D49 1.25734 -0.00001 0.00000 0.00088 0.00088 1.25822 D50 -2.43707 -0.00001 0.00000 0.00021 0.00021 -2.43687 D51 -0.00022 -0.00002 0.00000 0.00022 0.00022 0.00000 D52 -2.16153 -0.00002 0.00000 0.00028 0.00028 -2.16125 D53 2.09072 -0.00001 0.00000 0.00032 0.00032 2.09103 D54 -2.09128 0.00000 0.00000 0.00024 0.00024 -2.09103 D55 2.03060 0.00000 0.00000 0.00030 0.00030 2.03091 D56 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D57 2.16106 0.00000 0.00000 0.00019 0.00019 2.16125 D58 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D59 -2.03119 0.00000 0.00000 0.00028 0.00028 -2.03091 D60 0.58958 0.00003 0.00000 0.00039 0.00039 0.58997 D61 -1.60666 0.00003 0.00000 0.00045 0.00045 -1.60621 D62 2.61694 0.00003 0.00000 0.00040 0.00040 2.61735 D63 -1.94918 -0.00002 0.00000 -0.00003 -0.00003 -1.94921 D64 1.20226 -0.00001 0.00000 0.00028 0.00028 1.20254 D65 0.00552 0.00001 0.00000 0.00014 0.00014 0.00566 D66 -3.12623 0.00001 0.00000 0.00045 0.00045 -3.12578 D67 2.68738 0.00000 0.00000 -0.00003 -0.00003 2.68735 D68 -0.44437 0.00001 0.00000 0.00029 0.00029 -0.44409 D69 -0.00909 0.00000 0.00000 -0.00011 -0.00011 -0.00921 D70 3.12471 -0.00001 0.00000 -0.00036 -0.00036 3.12435 D71 0.00916 0.00000 0.00000 0.00005 0.00005 0.00921 D72 -3.12437 0.00000 0.00000 0.00002 0.00002 -3.12435 D73 0.35232 -0.00001 0.00000 -0.00094 -0.00094 0.35138 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001485 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-3.409040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1625 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,6) 1.4905 -DE/DX = 0.0 ! ! R10 R(4,17) 1.1024 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4084 -DE/DX = 0.0 ! ! R12 R(5,11) 1.4892 -DE/DX = 0.0 ! ! R13 R(5,18) 1.0929 -DE/DX = 0.0 ! ! R14 R(6,8) 1.523 -DE/DX = 0.0 ! ! R15 R(6,19) 1.1261 -DE/DX = 0.0 ! ! R16 R(6,20) 1.1224 -DE/DX = 0.0 ! ! R17 R(7,9) 1.4892 -DE/DX = 0.0 ! ! R18 R(7,21) 1.0929 -DE/DX = 0.0 ! ! R19 R(8,22) 1.1224 -DE/DX = 0.0 ! ! R20 R(8,23) 1.1261 -DE/DX = 0.0 ! ! R21 R(9,10) 1.409 -DE/DX = 0.0 ! ! R22 R(9,13) 1.2206 -DE/DX = 0.0 ! ! R23 R(10,11) 1.409 -DE/DX = 0.0 ! ! R24 R(11,12) 1.2206 -DE/DX = 0.0 ! ! R25 R(18,20) 2.2318 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2177 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.7325 -DE/DX = 0.0 ! ! A3 A(3,1,14) 120.3251 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7516 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9206 -DE/DX = 0.0 ! ! A6 A(1,2,15) 119.9722 -DE/DX = 0.0 ! ! A7 A(7,2,8) 94.8299 -DE/DX = 0.0 ! ! A8 A(7,2,15) 98.0387 -DE/DX = 0.0 ! ! A9 A(8,2,15) 116.2603 -DE/DX = 0.0 ! ! A10 A(1,3,4) 118.2178 -DE/DX = 0.0 ! ! A11 A(1,3,16) 120.3257 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.7327 -DE/DX = 0.0 ! ! A13 A(3,4,6) 119.9238 -DE/DX = 0.0 ! ! A14 A(3,4,17) 119.9757 -DE/DX = 0.0 ! ! A15 A(6,4,17) 116.2601 -DE/DX = 0.0 ! ! A16 A(7,5,11) 107.0005 -DE/DX = 0.0 ! ! A17 A(7,5,18) 126.1598 -DE/DX = 0.0 ! ! A18 A(11,5,18) 120.5126 -DE/DX = 0.0 ! ! A19 A(4,6,8) 113.5631 -DE/DX = 0.0 ! ! A20 A(4,6,19) 107.4561 -DE/DX = 0.0 ! ! A21 A(4,6,20) 110.0827 -DE/DX = 0.0 ! ! A22 A(8,6,19) 109.0769 -DE/DX = 0.0 ! ! A23 A(8,6,20) 109.9438 -DE/DX = 0.0 ! ! A24 A(19,6,20) 106.4373 -DE/DX = 0.0 ! ! A25 A(2,7,5) 107.5785 -DE/DX = 0.0 ! ! A26 A(2,7,9) 99.9921 -DE/DX = 0.0 ! ! A27 A(2,7,21) 88.6351 -DE/DX = 0.0 ! ! A28 A(5,7,9) 107.0004 -DE/DX = 0.0 ! ! A29 A(5,7,21) 126.1479 -DE/DX = 0.0 ! ! A30 A(9,7,21) 120.5133 -DE/DX = 0.0 ! ! A31 A(2,8,6) 113.5586 -DE/DX = 0.0 ! ! A32 A(2,8,22) 110.0846 -DE/DX = 0.0 ! ! A33 A(2,8,23) 107.4531 -DE/DX = 0.0 ! ! A34 A(6,8,22) 109.9468 -DE/DX = 0.0 ! ! A35 A(6,8,23) 109.0771 -DE/DX = 0.0 ! ! A36 A(22,8,23) 106.44 -DE/DX = 0.0 ! ! A37 A(7,9,10) 109.0161 -DE/DX = 0.0 ! ! A38 A(7,9,13) 134.7625 -DE/DX = 0.0 ! ! A39 A(10,9,13) 116.2193 -DE/DX = 0.0 ! ! A40 A(9,10,11) 107.9637 -DE/DX = 0.0 ! ! A41 A(5,11,10) 109.0166 -DE/DX = 0.0 ! ! A42 A(5,11,12) 134.7623 -DE/DX = 0.0 ! ! A43 A(10,11,12) 116.2189 -DE/DX = 0.0 ! ! A44 A(5,18,20) 104.6038 -DE/DX = 0.0 ! ! A45 A(6,20,18) 99.9349 -DE/DX = 0.0001 ! ! D1 D(3,1,2,7) 65.8745 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -33.6783 -DE/DX = 0.0 ! ! D3 D(3,1,2,15) 169.2205 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -104.4039 -DE/DX = 0.0 ! ! D5 D(14,1,2,8) 156.0434 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) -1.0579 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 0.0046 -DE/DX = 0.0 ! ! D8 D(2,1,3,16) -170.3207 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) 170.324 -DE/DX = 0.0 ! ! D10 D(14,1,3,16) -0.0012 -DE/DX = 0.0 ! ! D11 D(1,2,7,5) -57.5002 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.0453 -DE/DX = 0.0 ! ! D13 D(1,2,7,21) 174.8096 -DE/DX = 0.0 ! ! D14 D(8,2,7,5) 63.4356 -DE/DX = 0.0 ! ! D15 D(8,2,7,9) 174.9811 -DE/DX = 0.0 ! ! D16 D(8,2,7,21) -64.2547 -DE/DX = 0.0 ! ! D17 D(15,2,7,5) -179.1536 -DE/DX = 0.0 ! ! D18 D(15,2,7,9) -67.6081 -DE/DX = 0.0 ! ! D19 D(15,2,7,21) 53.1561 -DE/DX = 0.0 ! ! D20 D(1,2,8,6) 32.2172 -DE/DX = 0.0 ! ! D21 D(1,2,8,22) 155.9759 -DE/DX = 0.0 ! ! D22 D(1,2,8,23) -88.5035 -DE/DX = 0.0 ! ! D23 D(7,2,8,6) -68.4297 -DE/DX = 0.0 ! ! D24 D(7,2,8,22) 55.3289 -DE/DX = 0.0 ! ! D25 D(7,2,8,23) 170.8496 -DE/DX = 0.0 ! ! D26 D(15,2,8,6) -169.8603 -DE/DX = 0.0 ! ! D27 D(15,2,8,22) -46.1016 -DE/DX = 0.0 ! ! D28 D(15,2,8,23) 69.4191 -DE/DX = 0.0 ! ! D29 D(1,3,4,6) 33.6638 -DE/DX = 0.0 ! ! D30 D(1,3,4,17) -169.2166 -DE/DX = 0.0 ! ! D31 D(16,3,4,6) -156.052 -DE/DX = 0.0 ! ! D32 D(16,3,4,17) 1.0676 -DE/DX = 0.0 ! ! D33 D(3,4,6,8) -32.1947 -DE/DX = 0.0 ! ! D34 D(3,4,6,19) 88.5305 -DE/DX = 0.0 ! ! D35 D(3,4,6,20) -155.9514 -DE/DX = 0.0 ! ! D36 D(17,4,6,8) 169.8643 -DE/DX = 0.0 ! ! D37 D(17,4,6,19) -69.4105 -DE/DX = 0.0 ! ! D38 D(17,4,6,20) 46.1076 -DE/DX = 0.0 ! ! D39 D(11,5,7,2) 106.6956 -DE/DX = 0.0 ! ! D40 D(11,5,7,9) 0.0059 -DE/DX = 0.0 ! ! D41 D(11,5,7,21) -151.7392 -DE/DX = 0.0 ! ! D42 D(18,5,7,2) -101.5366 -DE/DX = 0.0 ! ! D43 D(18,5,7,9) 151.7737 -DE/DX = 0.0 ! ! D44 D(18,5,7,21) 0.0286 -DE/DX = 0.0 ! ! D45 D(7,5,11,10) -0.3265 -DE/DX = 0.0 ! ! D46 D(7,5,11,12) 179.0894 -DE/DX = 0.0 ! ! D47 D(18,5,11,10) -154.0108 -DE/DX = 0.0 ! ! D48 D(18,5,11,12) 25.4051 -DE/DX = 0.0 ! ! D49 D(7,5,18,20) 72.0403 -DE/DX = 0.0 ! ! D50 D(11,5,18,20) -139.6341 -DE/DX = 0.0 ! ! D51 D(4,6,8,2) -0.0128 -DE/DX = 0.0 ! ! D52 D(4,6,8,22) -123.8465 -DE/DX = 0.0 ! ! D53 D(4,6,8,23) 119.7892 -DE/DX = 0.0 ! ! D54 D(19,6,8,2) -119.8213 -DE/DX = 0.0 ! ! D55 D(19,6,8,22) 116.345 -DE/DX = 0.0 ! ! D56 D(19,6,8,23) -0.0194 -DE/DX = 0.0 ! ! D57 D(20,6,8,2) 123.8194 -DE/DX = 0.0 ! ! D58 D(20,6,8,22) -0.0143 -DE/DX = 0.0 ! ! D59 D(20,6,8,23) -116.3786 -DE/DX = 0.0 ! ! D60 D(4,6,20,18) 33.7806 -DE/DX = 0.0 ! ! D61 D(8,6,20,18) -92.0547 -DE/DX = 0.0 ! ! D62 D(19,6,20,18) 149.9398 -DE/DX = 0.0 ! ! D63 D(2,7,9,10) -111.6796 -DE/DX = 0.0 ! ! D64 D(2,7,9,13) 68.8843 -DE/DX = 0.0 ! ! D65 D(5,7,9,10) 0.3165 -DE/DX = 0.0 ! ! D66 D(5,7,9,13) -179.1196 -DE/DX = 0.0 ! ! D67 D(21,7,9,10) 153.9754 -DE/DX = 0.0 ! ! D68 D(21,7,9,13) -25.4607 -DE/DX = 0.0 ! ! D69 D(7,9,10,11) -0.521 -DE/DX = 0.0 ! ! D70 D(13,9,10,11) 179.0327 -DE/DX = 0.0 ! ! D71 D(9,10,11,5) 0.5247 -DE/DX = 0.0 ! ! D72 D(9,10,11,12) -179.013 -DE/DX = 0.0 ! ! D73 D(5,18,20,6) 20.1862 -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,0.7599757429,0.9710368151,1.3948262097|C,1.3357538815 ,1.3209033465,0.1755876492|C,0.5894127441,-0.3862466549,1.6796322619|C ,1.0044754509,-1.3159468724,0.7289492876|C,-0.4354770701,-0.7822770541 ,-0.7934978171|C,2.196174213,-1.0303401713,-0.1195447037|C,-0.26328335 88,0.5856685602,-1.080997986|C,2.3821533013,0.4490477702,-0.4298763226 |C,-1.4183889744,1.3062238928,-0.4773920619|O,-2.2568766183,0.37332109 26,0.1643450691|C,-1.6971190199,-0.9075659097,-0.0122563399|O,-2.31868 51359,-1.8392566516,0.4729091696|O,-1.7756184307,2.4724890493,-0.43269 74639|H,0.3049933029,1.7361375527,2.0421335998|H,1.3233265749,2.371502 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MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:14:19 2013.