Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4160. 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 15-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Al der\Final Reaction\EXO\exotsbernyv3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine, ---------------------------------------------------------------------- 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=2,75=-5,140=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=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.50332 -0.95535 2.14688 C -0.4946 0.30426 2.73205 C 0.15875 1.13437 1.51327 C 1.0617 1.16181 0.97986 C 1.45403 -0.28769 0.76021 C 0.2671 -1.22959 0.91888 H 0.14499 2.12981 1.9726 H -1.09463 0.47991 3.63917 H -1.10641 -1.76905 2.5667 H 0.46676 1.52888 0.09723 H 1.98926 1.79213 1.03646 H 1.88574 -0.40576 -0.26736 H 2.25506 -0.56518 1.49508 H 0.6442 -2.28709 0.9383 C -1.22607 1.02188 0.07466 C -1.17529 -0.6661 -0.34682 C -0.21118 -1.21501 -1.34467 O 0.3025 -0.14672 -2.1068 H -1.8141 1.77914 0.59428 H -1.7052 -1.30878 0.35701 C -0.30466 1.03663 -1.64094 O 0.0183 2.07529 -2.18574 O 0.20115 -2.32924 -1.60618 Add virtual bond connecting atoms C15 and H10 Dist= 3.34D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3889 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4754 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.6129 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1017 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0491 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5176 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1259 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.1229 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5235 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1208 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1219 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.1229 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.7673 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.7405 calculate D2E/DX2 analytically ! ! R17 R(15,19) 1.0905 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.9474 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4921 calculate D2E/DX2 analytically ! ! R20 R(16,20) 1.0905 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4092 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.2165 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.4092 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.062 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.0105 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 117.9037 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 98.6813 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.2134 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 139.5314 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 138.2734 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 98.3736 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 101.5408 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 105.7305 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 87.267 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 134.4292 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5434 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 109.262 calculate D2E/DX2 analytically ! ! A15 A(10,4,11) 107.0367 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9628 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 109.4439 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.0267 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 109.2943 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 109.5794 calculate D2E/DX2 analytically ! ! A21 A(12,5,13) 107.4254 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 112.2455 calculate D2E/DX2 analytically ! ! A23 A(1,6,14) 109.6351 calculate D2E/DX2 analytically ! ! A24 A(5,6,14) 108.808 calculate D2E/DX2 analytically ! ! A25 A(4,10,15) 115.0002 calculate D2E/DX2 analytically ! ! A26 A(10,15,16) 104.6768 calculate D2E/DX2 analytically ! ! A27 A(10,15,19) 108.1322 calculate D2E/DX2 analytically ! ! A28 A(10,15,21) 63.6321 calculate D2E/DX2 analytically ! ! A29 A(16,15,19) 143.5665 calculate D2E/DX2 analytically ! ! A30 A(16,15,21) 77.3036 calculate D2E/DX2 analytically ! ! A31 A(19,15,21) 132.0393 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 122.5162 calculate D2E/DX2 analytically ! ! A33 A(15,16,20) 113.6456 calculate D2E/DX2 analytically ! ! A34 A(17,16,20) 121.923 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 108.5611 calculate D2E/DX2 analytically ! ! A36 A(16,17,23) 134.4021 calculate D2E/DX2 analytically ! ! A37 A(18,17,23) 117.0335 calculate D2E/DX2 analytically ! ! A38 A(17,18,21) 107.5006 calculate D2E/DX2 analytically ! ! A39 A(15,21,18) 119.2562 calculate D2E/DX2 analytically ! ! A40 A(15,21,22) 121.7754 calculate D2E/DX2 analytically ! ! A41 A(18,21,22) 117.0335 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7032 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.9672 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -164.486 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.778 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 25.2635 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 146.3114 calculate D2E/DX2 analytically ! ! D7 D(9,1,6,5) -156.4927 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,14) -35.4448 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -63.094 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 178.944 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 136.9088 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,7) 18.9469 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 41.5 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 151.0413 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,11) -97.6157 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,5) 158.3902 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,10) -92.0684 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,11) 19.2745 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 19.5835 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 140.9283 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -101.8351 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -73.1343 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,12) 48.2105 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 165.4471 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 169.9052 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -68.75 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,13) 48.4866 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,15) -27.1814 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,15) 78.5465 calculate D2E/DX2 analytically ! ! D30 D(11,4,10,15) -163.1009 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -47.9818 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,14) -169.5043 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -169.4128 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,14) 69.0647 calculate D2E/DX2 analytically ! ! D35 D(13,5,6,1) 73.1178 calculate D2E/DX2 analytically ! ! D36 D(13,5,6,14) -48.4047 calculate D2E/DX2 analytically ! ! D37 D(4,10,15,16) -73.5112 calculate D2E/DX2 analytically ! ! D38 D(4,10,15,19) 90.4161 calculate D2E/DX2 analytically ! ! D39 D(4,10,15,21) -140.966 calculate D2E/DX2 analytically ! ! D40 D(10,15,16,17) -38.202 calculate D2E/DX2 analytically ! ! D41 D(10,15,16,20) 126.3044 calculate D2E/DX2 analytically ! ! D42 D(19,15,16,17) 168.0949 calculate D2E/DX2 analytically ! ! D43 D(19,15,16,20) -27.3987 calculate D2E/DX2 analytically ! ! D44 D(21,15,16,17) 19.8175 calculate D2E/DX2 analytically ! ! D45 D(21,15,16,20) -175.6761 calculate D2E/DX2 analytically ! ! D46 D(10,15,21,18) 93.6293 calculate D2E/DX2 analytically ! ! D47 D(10,15,21,22) -70.0696 calculate D2E/DX2 analytically ! ! D48 D(16,15,21,18) -20.0462 calculate D2E/DX2 analytically ! ! D49 D(16,15,21,22) 176.2549 calculate D2E/DX2 analytically ! ! D50 D(19,15,21,18) -175.1823 calculate D2E/DX2 analytically ! ! D51 D(19,15,21,22) 21.1188 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -16.9433 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,23) 162.3501 calculate D2E/DX2 analytically ! ! D54 D(20,16,17,18) 179.8134 calculate D2E/DX2 analytically ! ! D55 D(20,16,17,23) -0.8932 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,21) -0.5799 calculate D2E/DX2 analytically ! ! D57 D(23,17,18,21) 179.9869 calculate D2E/DX2 analytically ! ! D58 D(17,18,21,15) 15.5515 calculate D2E/DX2 analytically ! ! D59 D(17,18,21,22) -179.9869 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 134 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 -0.503319 -0.955347 2.146884 2 6 0 -0.494603 0.304265 2.732047 3 6 0 0.158750 1.134371 1.513275 4 6 0 1.061700 1.161809 0.979864 5 6 0 1.454035 -0.287690 0.760212 6 6 0 0.267103 -1.229594 0.918876 7 1 0 0.144991 2.129814 1.972601 8 1 0 -1.094626 0.479907 3.639173 9 1 0 -1.106405 -1.769051 2.566704 10 1 0 0.466759 1.528885 0.097227 11 1 0 1.989256 1.792132 1.036463 12 1 0 1.885738 -0.405765 -0.267361 13 1 0 2.255059 -0.565178 1.495076 14 1 0 0.644204 -2.287086 0.938295 15 6 0 -1.226070 1.021885 0.074657 16 6 0 -1.175290 -0.666100 -0.346817 17 6 0 -0.211185 -1.215006 -1.344666 18 8 0 0.302498 -0.146715 -2.106804 19 1 0 -1.814095 1.779137 0.594278 20 1 0 -1.705198 -1.308780 0.357010 21 6 0 -0.304660 1.036626 -1.640939 22 8 0 0.018297 2.075288 -2.185739 23 8 0 0.201147 -2.329239 -1.606184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388925 0.000000 3 C 2.281823 1.612871 0.000000 4 C 2.879856 2.495518 1.049094 0.000000 5 C 2.489951 2.834737 2.065701 1.517636 0.000000 6 C 1.475387 2.494095 2.439955 2.520697 1.523537 7 H 3.157355 2.078092 1.096392 1.662202 3.004630 8 H 2.153259 1.101705 2.553178 3.490939 3.920879 9 H 1.096393 2.168012 3.337692 3.976013 3.466078 10 H 3.363562 3.060423 1.501899 1.125942 2.171222 11 H 3.872287 3.355341 2.002687 1.122885 2.165280 12 H 3.440670 3.894434 2.919789 2.166079 1.120810 13 H 2.861072 3.137940 2.698761 2.161489 1.121903 14 H 2.133313 3.351049 3.503232 3.474321 2.164515 15 C 2.953970 2.848112 2.000000 2.464319 3.060708 16 C 2.598798 3.299143 2.912266 3.178908 2.877856 17 C 3.513358 4.359828 3.718097 3.559905 2.839609 18 O 4.404212 4.924757 3.842761 3.437461 3.092844 19 H 3.406776 2.913136 2.269889 2.966474 3.870398 20 H 2.184737 3.115807 3.283326 3.761314 3.344540 21 C 4.284277 4.437955 3.189572 2.958246 3.257659 22 O 5.313045 5.252067 3.819391 3.456034 4.040251 23 O 4.058247 5.122466 4.661482 4.428951 3.367117 6 7 8 9 10 6 C 0.000000 7 H 3.522906 0.000000 8 H 3.489515 2.652603 0.000000 9 H 2.211985 4.137643 2.491613 0.000000 10 H 2.885165 1.995414 4.010443 4.410163 0.000000 11 H 3.480010 2.095638 4.243390 4.960522 1.808165 12 H 2.169293 3.804837 4.992794 4.340898 2.426787 13 H 2.173804 3.455922 4.112146 3.727886 3.088219 14 H 1.122885 4.563771 4.239637 2.446367 3.911587 15 C 2.830447 2.590271 3.607879 3.743519 1.767266 16 C 2.000000 3.865226 4.148246 3.116063 2.776951 17 C 2.313567 4.724292 5.337775 4.050580 3.172948 18 O 3.213816 4.674284 5.946499 5.143798 2.773512 19 H 3.672767 2.420902 3.387775 4.120792 2.347761 20 H 2.052300 4.225784 3.787451 2.335198 3.582907 21 C 3.466313 3.801962 5.367827 5.120438 1.964339 22 O 4.541231 4.160626 6.141126 6.215272 2.389897 23 O 2.754904 5.717867 6.089671 4.408685 4.225787 11 12 13 14 15 11 H 0.000000 12 H 2.557621 0.000000 13 H 2.416173 1.807760 0.000000 14 H 4.296373 2.556244 2.422772 0.000000 15 C 3.443352 3.440714 4.081007 3.897831 0.000000 16 C 4.239188 3.073106 3.894874 2.754935 1.740549 17 C 4.422058 2.492497 3.816906 2.663261 2.836926 18 O 4.060099 2.440759 4.118391 3.737723 2.908766 19 H 3.828992 4.382350 4.781764 4.764006 1.090510 20 H 4.870965 3.755010 4.187096 2.610491 2.396097 21 C 3.605735 2.960583 4.353451 4.312755 1.947430 22 O 3.787802 3.650087 5.052085 5.402005 2.787023 23 O 5.212160 2.886182 4.116829 2.583109 4.011509 16 17 18 19 20 16 C 0.000000 17 C 1.492146 0.000000 18 O 2.356093 1.409244 0.000000 19 H 2.696835 3.910719 3.935063 0.000000 20 H 1.090510 2.266400 3.384024 3.098933 0.000000 21 C 2.309118 2.272964 1.409244 2.797484 3.384411 22 O 3.510198 3.403836 2.241495 3.342733 4.570330 23 O 2.499323 1.216522 2.241495 5.077597 2.920552 21 22 23 21 C 0.000000 22 O 1.216522 0.000000 23 O 3.403836 4.446254 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.150319 0.966896 -0.465154 2 6 0 2.740502 -0.290357 -0.454567 3 6 0 1.515374 -1.129094 0.175460 4 6 0 0.968391 -1.163811 1.070001 5 6 0 0.736777 0.282538 1.467050 6 6 0 0.909592 1.231785 0.287970 7 1 0 1.978983 -2.122568 0.163136 8 1 0 3.657382 -0.458912 -1.041657 9 1 0 2.575896 1.785701 -1.057201 10 1 0 0.096449 -1.531095 0.459619 11 1 0 1.013471 -1.799141 1.994769 12 1 0 -0.297733 0.393991 1.883683 13 1 0 1.458199 0.558470 2.280732 14 1 0 0.918878 2.287195 0.671239 15 6 0 0.097561 -1.014614 -1.230492 16 6 0 -0.331636 0.671329 -1.176695 17 6 0 -1.346323 1.210709 -0.224865 18 8 0 -2.111757 0.136439 0.271143 19 1 0 0.629216 -1.766408 -1.814753 20 1 0 0.377507 1.319854 -1.692198 21 6 0 -1.631794 -1.041543 -0.335455 22 8 0 -2.177135 -2.084221 -0.026668 23 8 0 -1.618711 2.321518 0.189663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2699863 0.8722031 0.6610181 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 472.4209423470 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) = 0.583917533372 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0124 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.82D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.49D-04 Max=6.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.72D-04 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.87D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.76D-06 Max=8.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.04D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 57 RMS=9.16D-08 Max=8.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=1.63D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.29D-09 Max=3.56D-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 -- -1.61400 -1.50134 -1.44484 -1.36795 -1.27312 Alpha occ. eigenvalues -- -1.15221 -1.11889 -0.94053 -0.89752 -0.85747 Alpha occ. eigenvalues -- -0.81884 -0.77537 -0.69675 -0.67382 -0.66601 Alpha occ. eigenvalues -- -0.65437 -0.62288 -0.60795 -0.57673 -0.56979 Alpha occ. eigenvalues -- -0.56059 -0.54867 -0.53580 -0.50006 -0.49503 Alpha occ. eigenvalues -- -0.49402 -0.46440 -0.44976 -0.43388 -0.42972 Alpha occ. eigenvalues -- -0.39094 -0.38481 -0.35855 -0.33596 Alpha virt. eigenvalues -- -0.02420 -0.01821 0.00704 0.02644 0.03642 Alpha virt. eigenvalues -- 0.05067 0.05510 0.07044 0.07797 0.10115 Alpha virt. eigenvalues -- 0.11657 0.12125 0.12371 0.12903 0.14019 Alpha virt. eigenvalues -- 0.14605 0.14718 0.15044 0.15471 0.15597 Alpha virt. eigenvalues -- 0.16158 0.16239 0.17526 0.18098 0.18760 Alpha virt. eigenvalues -- 0.18983 0.22606 0.22881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.188991 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.191676 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.969182 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211228 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.192241 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.131101 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.936939 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823641 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877635 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.806866 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863234 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895938 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.893250 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851398 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.178042 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.174785 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.634320 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.229232 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.792277 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829753 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.780243 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.270043 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.277986 Mulliken charges: 1 1 C -0.188991 2 C -0.191676 3 C 0.030818 4 C -0.211228 5 C -0.192241 6 C -0.131101 7 H 0.063061 8 H 0.176359 9 H 0.122365 10 H 0.193134 11 H 0.136766 12 H 0.104062 13 H 0.106750 14 H 0.148602 15 C -0.178042 16 C -0.174785 17 C 0.365680 18 O -0.229232 19 H 0.207723 20 H 0.170247 21 C 0.219757 22 O -0.270043 23 O -0.277986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066626 2 C -0.015317 3 C 0.093879 4 C 0.118672 5 C 0.018570 6 C 0.017501 15 C 0.029681 16 C -0.004538 17 C 0.365680 18 O -0.229232 21 C 0.219757 22 O -0.270043 23 O -0.277986 APT charges: 1 1 C -0.188991 2 C -0.191676 3 C 0.030818 4 C -0.211228 5 C -0.192241 6 C -0.131101 7 H 0.063061 8 H 0.176359 9 H 0.122365 10 H 0.193134 11 H 0.136766 12 H 0.104062 13 H 0.106750 14 H 0.148602 15 C -0.178042 16 C -0.174785 17 C 0.365680 18 O -0.229232 19 H 0.207723 20 H 0.170247 21 C 0.219757 22 O -0.270043 23 O -0.277986 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066626 2 C -0.015317 3 C 0.093879 4 C 0.118672 5 C 0.018570 6 C 0.017501 15 C 0.029681 16 C -0.004538 17 C 0.365680 18 O -0.229232 21 C 0.219757 22 O -0.270043 23 O -0.277986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3147 Y= -0.8387 Z= -1.5441 Tot= 5.5976 N-N= 4.724209423470D+02 E-N=-8.463302173537D+02 KE=-4.691868229205D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.979 -6.327 105.525 -1.146 5.628 66.558 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 0.000911955 0.017771247 0.034365195 2 6 0.014676958 -0.054284128 -0.105147910 3 6 -0.821138441 0.054672824 0.572718823 4 6 0.758699449 -0.048793967 -0.454281521 5 6 0.041191346 -0.055180272 -0.036351506 6 6 0.005165696 0.019366331 0.037371475 7 1 -0.043670594 0.049717539 0.024272638 8 1 0.014347085 0.018677683 -0.011930655 9 1 0.002566336 -0.004591557 0.001868113 10 1 0.046039243 0.035370118 -0.072161753 11 1 0.009814449 0.004549276 0.008031998 12 1 0.002291010 -0.002873106 -0.001102613 13 1 -0.001232037 -0.002165041 0.000718532 14 1 -0.014487353 0.003744250 -0.018917660 15 6 0.056519422 -0.140128714 -0.058135291 16 6 0.045465115 0.039473324 0.100945265 17 6 -0.040530922 0.044907709 -0.010370259 18 8 -0.029171950 0.019744712 0.021760804 19 1 -0.017459450 -0.012685197 -0.030110785 20 1 -0.033644389 -0.003898743 -0.023628276 21 6 0.010130114 0.030391210 0.030083164 22 8 -0.008061384 -0.004878009 -0.005015139 23 8 0.001578342 -0.008907487 -0.004982637 ------------------------------------------------------------------- Cartesian Forces: Max 0.821138441 RMS 0.165021495 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.898841267 RMS 0.087358537 Search for a saddle point. Step number 1 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12065 -0.03832 -0.02195 -0.01021 -0.00118 Eigenvalues --- 0.00186 0.00580 0.00920 0.01136 0.01213 Eigenvalues --- 0.01334 0.01867 0.02062 0.02526 0.03188 Eigenvalues --- 0.03212 0.03627 0.04211 0.04669 0.04939 Eigenvalues --- 0.05204 0.06247 0.07122 0.07557 0.08509 Eigenvalues --- 0.08632 0.09185 0.09950 0.10143 0.11125 Eigenvalues --- 0.12144 0.13558 0.14012 0.15776 0.16508 Eigenvalues --- 0.18284 0.18580 0.23982 0.25030 0.28151 Eigenvalues --- 0.31076 0.31480 0.32210 0.33059 0.33965 Eigenvalues --- 0.34116 0.34380 0.35588 0.36198 0.36350 Eigenvalues --- 0.37489 0.38727 0.39081 0.39552 0.45367 Eigenvalues --- 0.48548 0.54324 0.61890 0.69107 1.16485 Eigenvalues --- 1.19080 1.98932 3.27826 Eigenvectors required to have negative eigenvalues: R16 A25 D41 D55 D45 1 -0.60681 0.35746 -0.25741 0.20550 -0.18949 D42 D54 R4 A27 R2 1 0.18254 0.17837 -0.14872 -0.11383 -0.11286 RFO step: Lambda0=7.163321250D-03 Lambda=-4.74502892D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.03602463 RMS(Int)= 0.00283833 Iteration 2 RMS(Cart)= 0.00419982 RMS(Int)= 0.00033702 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00033699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62469 -0.01949 0.00000 -0.00271 -0.00249 2.62220 R2 2.78808 0.06473 0.00000 -0.01071 -0.01099 2.77709 R3 2.07188 0.00271 0.00000 0.00165 0.00165 2.07353 R4 3.04788 -0.12217 0.00000 -0.05769 -0.05722 2.99067 R5 2.08192 -0.01466 0.00000 -0.00366 -0.00366 2.07826 R6 1.98250 0.89884 0.00000 0.10925 0.10962 2.09212 R7 2.07188 0.05586 0.00000 0.00854 0.00854 2.08042 R8 2.86792 0.03116 0.00000 0.00642 0.00620 2.87411 R9 2.12772 0.02395 0.00000 0.00008 0.00008 2.12780 R10 2.12195 0.01107 0.00000 -0.00039 -0.00039 2.12155 R11 2.87907 0.05705 0.00000 -0.00176 -0.00224 2.87683 R12 2.11802 0.00220 0.00000 0.00072 0.00072 2.11874 R13 2.12009 0.00013 0.00000 0.00039 0.00039 2.12047 R14 2.12195 -0.00872 0.00000 -0.00448 -0.00448 2.11746 R15 3.33965 0.02460 0.00000 0.03353 0.03353 3.37318 R16 3.28916 -0.08374 0.00000 -0.06281 -0.06236 3.22680 R17 2.06076 -0.01374 0.00000 -0.00585 -0.00585 2.05491 R18 3.68011 -0.05879 0.00000 -0.23112 -0.23094 3.44917 R19 2.81975 -0.02251 0.00000 -0.01885 -0.01877 2.80097 R20 2.06076 0.00340 0.00000 -0.00337 -0.00337 2.05740 R21 2.66309 0.00303 0.00000 0.00544 0.00495 2.66804 R22 2.29889 0.00976 0.00000 0.00224 0.00224 2.30113 R23 2.66309 -0.04015 0.00000 -0.00900 -0.00937 2.65371 R24 2.29889 -0.00406 0.00000 0.00375 0.00375 2.30264 A1 2.11293 0.04849 0.00000 0.00225 0.00254 2.11547 A2 2.11203 -0.02332 0.00000 -0.00848 -0.00865 2.10338 A3 2.05781 -0.02486 0.00000 0.00586 0.00565 2.06346 A4 1.72231 -0.01450 0.00000 0.02590 0.02648 1.74879 A5 2.08067 0.04467 0.00000 -0.01804 -0.01912 2.06155 A6 2.43528 -0.03416 0.00000 0.00588 0.00528 2.44056 A7 2.41333 -0.09693 0.00000 -0.03767 -0.03776 2.37557 A8 1.71694 0.00441 0.00000 0.01773 0.01823 1.73518 A9 1.77222 0.07560 0.00000 0.02159 0.02184 1.79407 A10 1.84535 -0.05504 0.00000 0.01515 0.01531 1.86065 A11 1.52310 0.00141 0.00000 -0.00168 -0.00155 1.52155 A12 2.34623 0.02542 0.00000 -0.01143 -0.01168 2.33455 A13 1.91189 -0.00889 0.00000 0.00455 0.00456 1.91645 A14 1.90698 0.02925 0.00000 -0.00271 -0.00272 1.90426 A15 1.86814 0.00063 0.00000 -0.00247 -0.00252 1.86562 A16 1.95412 0.00400 0.00000 0.00277 0.00219 1.95631 A17 1.91016 -0.00963 0.00000 -0.00242 -0.00205 1.90811 A18 1.90287 0.01079 0.00000 0.00271 0.00264 1.90552 A19 1.90755 0.01729 0.00000 0.00558 0.00551 1.91306 A20 1.91252 -0.02246 0.00000 -0.00962 -0.00920 1.90332 A21 1.87493 -0.00023 0.00000 0.00090 0.00083 1.87576 A22 1.95905 0.09325 0.00000 0.00153 0.00166 1.96071 A23 1.91349 -0.02682 0.00000 0.00853 0.00870 1.92219 A24 1.89906 -0.04878 0.00000 0.00082 0.00083 1.89988 A25 2.00713 -0.11051 0.00000 -0.00587 -0.00587 2.00126 A26 1.82696 0.02616 0.00000 0.02597 0.02524 1.85219 A27 1.88726 -0.00001 0.00000 -0.00589 -0.00585 1.88142 A28 1.11059 -0.00640 0.00000 0.01838 0.01831 1.12890 A29 2.50571 -0.02520 0.00000 -0.03568 -0.03614 2.46957 A30 1.34920 0.04763 0.00000 0.06158 0.06251 1.41171 A31 2.30452 -0.03025 0.00000 -0.02572 -0.02613 2.27839 A32 2.13831 -0.03487 0.00000 -0.05163 -0.05114 2.08718 A33 1.98349 0.02353 0.00000 0.02155 0.02128 2.00476 A34 2.12796 0.01796 0.00000 0.02492 0.02449 2.15244 A35 1.89475 0.01349 0.00000 -0.01166 -0.01198 1.88277 A36 2.34576 -0.00551 0.00000 0.01501 0.01516 2.36092 A37 2.04262 -0.00798 0.00000 -0.00331 -0.00316 2.03946 A38 1.87624 0.00833 0.00000 0.00347 0.00236 1.87860 A39 2.08141 -0.03110 0.00000 -0.00248 -0.00248 2.07893 A40 2.12538 0.01902 0.00000 0.01439 0.01440 2.13978 A41 2.04262 0.01461 0.00000 -0.00958 -0.00961 2.03301 D1 0.23917 0.06216 0.00000 -0.01162 -0.01198 0.22718 D2 3.12357 0.04263 0.00000 0.02855 0.02786 -3.13176 D3 -2.87082 0.05062 0.00000 0.00239 0.00229 -2.86853 D4 0.01358 0.03109 0.00000 0.04257 0.04213 0.05571 D5 0.44093 0.04457 0.00000 0.02948 0.02942 0.47035 D6 2.55362 0.02597 0.00000 0.03744 0.03767 2.59129 D7 -2.73131 0.05573 0.00000 0.01563 0.01522 -2.71610 D8 -0.61863 0.03713 0.00000 0.02359 0.02346 -0.59516 D9 -1.10120 0.05187 0.00000 0.05051 0.05018 -1.05102 D10 3.12316 -0.00756 0.00000 0.01895 0.01902 -3.14101 D11 2.38951 0.05524 0.00000 0.00108 0.00038 2.38989 D12 0.33069 -0.00419 0.00000 -0.03048 -0.03079 0.29990 D13 0.72431 -0.01960 0.00000 -0.02805 -0.02797 0.69634 D14 2.63617 -0.03116 0.00000 -0.02305 -0.02288 2.61329 D15 -1.70372 -0.02037 0.00000 -0.03213 -0.03181 -1.73553 D16 2.76443 0.01346 0.00000 0.00144 0.00117 2.76560 D17 -1.60690 0.00189 0.00000 0.00644 0.00627 -1.60063 D18 0.33640 0.01268 0.00000 -0.00264 -0.00267 0.33373 D19 0.34180 -0.03695 0.00000 -0.01089 -0.01043 0.33137 D20 2.45966 -0.01908 0.00000 -0.00368 -0.00342 2.45624 D21 -1.77736 -0.01864 0.00000 -0.00242 -0.00207 -1.77942 D22 -1.27643 -0.01555 0.00000 -0.01598 -0.01582 -1.29225 D23 0.84143 0.00232 0.00000 -0.00878 -0.00881 0.83262 D24 2.88760 0.00276 0.00000 -0.00752 -0.00746 2.88014 D25 2.96540 -0.02806 0.00000 -0.01405 -0.01381 2.95159 D26 -1.19991 -0.01019 0.00000 -0.00684 -0.00680 -1.20672 D27 0.84625 -0.00975 0.00000 -0.00558 -0.00545 0.84080 D28 -0.47441 0.00765 0.00000 -0.01380 -0.01394 -0.48835 D29 1.37090 -0.05077 0.00000 0.00193 0.00202 1.37292 D30 -2.84665 -0.02039 0.00000 -0.00025 -0.00020 -2.84685 D31 -0.83744 -0.01518 0.00000 -0.00140 -0.00091 -0.83835 D32 -2.95841 -0.00842 0.00000 -0.01372 -0.01357 -2.97198 D33 -2.95681 -0.01752 0.00000 -0.00399 -0.00358 -2.96039 D34 1.20541 -0.01075 0.00000 -0.01631 -0.01624 1.18917 D35 1.27615 -0.01431 0.00000 -0.00275 -0.00243 1.27371 D36 -0.84482 -0.00755 0.00000 -0.01507 -0.01510 -0.85992 D37 -1.28301 -0.00516 0.00000 0.02396 0.02478 -1.25823 D38 1.57806 -0.00928 0.00000 -0.01724 -0.01753 1.56052 D39 -2.46032 -0.04319 0.00000 -0.04332 -0.04385 -2.50417 D40 -0.66675 -0.01459 0.00000 -0.03476 -0.03478 -0.70154 D41 2.20443 0.01527 0.00000 -0.05013 -0.05014 2.15429 D42 2.93381 -0.02441 0.00000 0.01296 0.01285 2.94666 D43 -0.47820 0.00545 0.00000 -0.00241 -0.00251 -0.48071 D44 0.34588 -0.01158 0.00000 0.00235 0.00297 0.34885 D45 -3.06613 0.01829 0.00000 -0.01302 -0.01238 -3.07851 D46 1.63414 0.00841 0.00000 -0.01985 -0.01929 1.61485 D47 -1.22295 -0.00417 0.00000 -0.02783 -0.02739 -1.25034 D48 -0.34987 0.00432 0.00000 -0.00330 -0.00349 -0.35336 D49 3.07623 -0.00826 0.00000 -0.01128 -0.01160 3.06463 D50 -3.05751 0.01712 0.00000 0.00039 0.00026 -3.05725 D51 0.36859 0.00454 0.00000 -0.00759 -0.00784 0.36075 D52 -0.29572 0.01641 0.00000 0.00469 0.00489 -0.29083 D53 2.83354 0.01633 0.00000 0.00803 0.00801 2.84155 D54 3.13834 -0.01576 0.00000 0.02322 0.02352 -3.12133 D55 -0.01559 -0.01585 0.00000 0.02655 0.02664 0.01105 D56 -0.01012 -0.00608 0.00000 0.01273 0.01260 0.00248 D57 3.14136 -0.00600 0.00000 0.00989 0.00998 -3.13184 D58 0.27143 -0.00558 0.00000 -0.00526 -0.00540 0.26602 D59 -3.14136 0.00758 0.00000 0.00616 0.00603 -3.13534 Item Value Threshold Converged? Maximum Force 0.898841 0.000450 NO RMS Force 0.087359 0.000300 NO Maximum Displacement 0.117988 0.001800 NO RMS Displacement 0.037997 0.001200 NO Predicted change in Energy=-1.380721D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491020 -0.959293 2.143571 2 6 0 -0.518693 0.314100 2.694166 3 6 0 0.122083 1.145482 1.509763 4 6 0 1.086568 1.146549 0.966215 5 6 0 1.478039 -0.310312 0.772589 6 6 0 0.289871 -1.248492 0.932696 7 1 0 0.094491 2.150065 1.959272 8 1 0 -1.112332 0.471531 3.606468 9 1 0 -1.089532 -1.768424 2.580695 10 1 0 0.515618 1.510947 0.066729 11 1 0 2.017007 1.770803 1.036880 12 1 0 1.926591 -0.441707 -0.246531 13 1 0 2.264600 -0.583744 1.524706 14 1 0 0.663222 -2.304681 0.957634 15 6 0 -1.196287 1.007775 0.017074 16 6 0 -1.189496 -0.662488 -0.337759 17 6 0 -0.229713 -1.195149 -1.333771 18 8 0 0.260127 -0.107126 -2.088507 19 1 0 -1.780586 1.765663 0.533472 20 1 0 -1.704687 -1.287194 0.390013 21 6 0 -0.350573 1.059067 -1.599580 22 8 0 -0.044140 2.103483 -2.147342 23 8 0 0.202932 -2.298288 -1.614323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387606 0.000000 3 C 2.282034 1.582593 0.000000 4 C 2.882623 2.501130 1.107103 0.000000 5 C 2.485550 2.840649 2.121645 1.520915 0.000000 6 C 1.469573 2.489628 2.468252 2.524296 1.522353 7 H 3.169368 2.070466 1.100912 1.725521 3.062005 8 H 2.138540 1.099766 2.524710 3.501678 3.918185 9 H 1.097264 2.162323 3.332529 3.979827 3.462334 10 H 3.380632 3.066866 1.539735 1.125986 2.177493 11 H 3.868899 3.361302 2.050702 1.122677 2.165958 12 H 3.438797 3.898507 2.976573 2.167706 1.121191 13 H 2.849117 3.149679 2.753329 2.166468 1.122107 14 H 2.132789 3.357154 3.535718 3.477109 2.162332 15 C 2.981400 2.847304 1.996292 2.476197 3.075739 16 C 2.594794 3.255191 2.898677 3.186444 2.910780 17 C 3.495113 4.311104 3.699729 3.536393 2.852386 18 O 4.381882 4.863944 3.812562 3.403825 3.116161 19 H 3.417716 2.892751 2.226638 2.964985 3.871108 20 H 2.157655 3.046285 3.241734 3.747828 3.351180 21 C 4.254959 4.361135 3.146250 2.942164 3.293358 22 O 5.290768 5.183367 3.784153 3.447964 4.082821 23 O 4.049227 5.090028 4.650376 4.393960 3.357870 6 7 8 9 10 6 C 0.000000 7 H 3.555589 0.000000 8 H 3.474724 2.643322 0.000000 9 H 2.211104 4.140366 2.463763 0.000000 10 H 2.900924 2.041455 4.032414 4.432923 0.000000 11 H 3.479941 2.165805 4.252488 4.955812 1.806346 12 H 2.172632 3.865157 4.991459 4.341703 2.429370 13 H 2.166084 3.517375 4.104998 3.710631 3.093924 14 H 1.120513 4.601249 4.228033 2.448274 3.921035 15 C 2.852677 2.596741 3.630200 3.780321 1.785011 16 C 2.036168 3.851678 4.104738 3.122572 2.791925 17 C 2.325873 4.705283 5.287986 4.048577 3.136857 18 O 3.229747 4.637548 5.886529 5.136432 2.707116 19 H 3.678491 2.386751 3.400683 4.142275 2.356965 20 H 2.067429 4.185016 3.713432 2.325744 3.586623 21 C 3.485314 3.748838 5.294186 5.100535 1.931597 22 O 4.564420 4.109217 6.075412 6.199907 2.359351 23 O 2.756254 5.707029 6.054623 4.421469 4.175401 11 12 13 14 15 11 H 0.000000 12 H 2.559398 0.000000 13 H 2.417264 1.808785 0.000000 14 H 4.295181 2.552800 2.418182 0.000000 15 C 3.456511 3.452949 4.096782 3.913412 0.000000 16 C 4.253492 3.125231 3.925016 2.794174 1.707551 17 C 4.411871 2.529707 3.842695 2.697950 2.758971 18 O 4.047380 2.506376 4.159372 3.777659 2.792421 19 H 3.830817 4.384524 4.781818 4.766530 1.087412 20 H 4.860122 3.782356 4.187793 2.639028 2.380008 21 C 3.614267 3.044428 4.393076 4.345334 1.825221 22 O 3.807660 3.738297 5.102490 5.438120 2.685650 23 O 5.184327 2.879019 4.128394 2.612828 3.943263 16 17 18 19 20 16 C 0.000000 17 C 1.482211 0.000000 18 O 2.339862 1.411865 0.000000 19 H 2.646572 3.828604 3.814003 0.000000 20 H 1.088729 2.270562 3.375813 3.057168 0.000000 21 C 2.293411 2.273048 1.404283 2.663479 3.361107 22 O 3.498146 3.402544 2.232226 3.211873 4.548877 23 O 2.498862 1.217706 2.242613 5.006302 2.945960 21 22 23 21 C 0.000000 22 O 1.218503 0.000000 23 O 3.402707 4.440804 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159991 0.917741 -0.493925 2 6 0 2.685630 -0.366410 -0.504417 3 6 0 1.485129 -1.165911 0.146884 4 6 0 0.941519 -1.143526 1.111075 5 6 0 0.776308 0.321920 1.483037 6 6 0 0.954874 1.240890 0.282550 7 1 0 1.914948 -2.179354 0.132852 8 1 0 3.594774 -0.549506 -1.095535 9 1 0 2.612914 1.710145 -1.102977 10 1 0 0.035178 -1.497873 0.544659 11 1 0 0.999847 -1.756593 2.049771 12 1 0 -0.240120 0.479142 1.929383 13 1 0 1.533501 0.591074 2.266196 14 1 0 1.000368 2.301270 0.641818 15 6 0 -0.004390 -1.016672 -1.173813 16 6 0 -0.326555 0.660140 -1.189404 17 6 0 -1.312124 1.224872 -0.237206 18 8 0 -2.088026 0.158406 0.266767 19 1 0 0.497204 -1.792207 -1.747759 20 1 0 0.413349 1.263608 -1.712568 21 6 0 -1.621864 -1.025136 -0.328154 22 8 0 -2.189953 -2.054491 -0.008068 23 8 0 -1.571155 2.338940 0.180600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2661654 0.8823591 0.6683374 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0304571203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.007172 -0.005028 0.009369 Ang= 1.47 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) = 0.445434765143 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0095 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 -0.000597921 0.014171021 0.031662717 2 6 0.018609560 -0.053330417 -0.098145804 3 6 -0.647849162 0.068790842 0.447313981 4 6 0.588934159 -0.063193037 -0.342881356 5 6 0.033384850 -0.044115717 -0.030725150 6 6 0.008296052 0.021069721 0.039139527 7 1 -0.037941035 0.041130343 0.014335916 8 1 0.011644953 0.020520357 -0.010841677 9 1 0.003083430 -0.004729762 0.001747779 10 1 0.051924705 0.030617806 -0.060817955 11 1 0.005346616 0.003541917 0.010800188 12 1 0.001406368 -0.002732397 -0.000848669 13 1 -0.001027722 -0.001586460 0.000587633 14 1 -0.014765625 0.002353825 -0.019799756 15 6 0.054561258 -0.139943686 -0.066280573 16 6 0.043243609 0.045854477 0.096259290 17 6 -0.036618854 0.038178841 -0.011061107 18 8 -0.025676992 0.015046335 0.019332502 19 1 -0.019221505 -0.011115716 -0.027591284 20 1 -0.033472035 -0.005070976 -0.022998088 21 6 0.003808555 0.034896084 0.042265618 22 8 -0.008032387 -0.003501471 -0.006473363 23 8 0.000959122 -0.006851931 -0.004980369 ------------------------------------------------------------------- Cartesian Forces: Max 0.647849162 RMS 0.130533430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.699647055 RMS 0.068948685 Search for a saddle point. Step number 2 out of a maximum of 134 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 --- -0.12053 -0.03700 -0.01789 -0.00825 -0.00083 Eigenvalues --- 0.00435 0.00582 0.00971 0.01133 0.01214 Eigenvalues --- 0.01404 0.01897 0.02062 0.02575 0.03184 Eigenvalues --- 0.03212 0.03629 0.04213 0.04671 0.04937 Eigenvalues --- 0.05203 0.06250 0.07123 0.07552 0.08508 Eigenvalues --- 0.08657 0.09180 0.09970 0.10143 0.11116 Eigenvalues --- 0.12142 0.13555 0.14005 0.15823 0.16519 Eigenvalues --- 0.18341 0.18635 0.23981 0.25033 0.28173 Eigenvalues --- 0.31076 0.31485 0.32210 0.33062 0.33966 Eigenvalues --- 0.34118 0.34379 0.35599 0.36199 0.36353 Eigenvalues --- 0.37515 0.38731 0.39095 0.39549 0.45384 Eigenvalues --- 0.48544 0.54298 0.61923 0.69098 1.16489 Eigenvalues --- 1.19078 1.95696 3.27701 Eigenvectors required to have negative eigenvalues: R16 A25 D41 D55 D45 1 0.60192 -0.36174 0.25654 -0.20538 0.18780 D42 D54 R4 A27 D5 1 -0.18115 -0.17832 0.14965 0.11508 0.11255 RFO step: Lambda0=3.783544907D-03 Lambda=-3.64495695D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.03517572 RMS(Int)= 0.00340192 Iteration 2 RMS(Cart)= 0.00488131 RMS(Int)= 0.00035948 Iteration 3 RMS(Cart)= 0.00001108 RMS(Int)= 0.00035941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62220 -0.01772 0.00000 -0.00649 -0.00632 2.61587 R2 2.77709 0.04747 0.00000 -0.00421 -0.00432 2.77277 R3 2.07353 0.00250 0.00000 0.00132 0.00132 2.07485 R4 2.99067 -0.10176 0.00000 -0.04565 -0.04547 2.94520 R5 2.07826 -0.01234 0.00000 -0.00491 -0.00491 2.07335 R6 2.09212 0.69965 0.00000 0.08972 0.09001 2.18213 R7 2.08042 0.04434 0.00000 0.00925 0.00925 2.08967 R8 2.87411 0.02269 0.00000 0.00873 0.00867 2.88278 R9 2.12780 0.01726 0.00000 -0.00168 -0.00168 2.12612 R10 2.12155 0.00708 0.00000 -0.00215 -0.00215 2.11940 R11 2.87683 0.04149 0.00000 -0.00082 -0.00119 2.87564 R12 2.11874 0.00165 0.00000 -0.00011 -0.00011 2.11863 R13 2.12047 0.00006 0.00000 0.00055 0.00055 2.12103 R14 2.11746 -0.00758 0.00000 -0.00410 -0.00410 2.11336 R15 3.37318 0.02826 0.00000 0.04624 0.04624 3.41942 R16 3.22680 -0.08123 0.00000 -0.05053 -0.05002 3.17678 R17 2.05491 -0.01052 0.00000 -0.00433 -0.00433 2.05059 R18 3.44917 -0.06531 0.00000 -0.23696 -0.23677 3.21239 R19 2.80097 -0.01873 0.00000 -0.01560 -0.01552 2.78546 R20 2.05740 0.00338 0.00000 -0.00279 -0.00279 2.05461 R21 2.66804 0.00202 0.00000 0.00304 0.00252 2.67056 R22 2.30113 0.00770 0.00000 0.00161 0.00161 2.30274 R23 2.65371 -0.03400 0.00000 -0.00513 -0.00552 2.64819 R24 2.30264 -0.00211 0.00000 0.00492 0.00492 2.30755 A1 2.11547 0.03564 0.00000 -0.00381 -0.00358 2.11189 A2 2.10338 -0.01672 0.00000 0.00688 0.00675 2.11013 A3 2.06346 -0.01864 0.00000 -0.00273 -0.00288 2.06058 A4 1.74879 0.00086 0.00000 0.01649 0.01638 1.76517 A5 2.06155 0.03320 0.00000 0.02915 0.02796 2.08951 A6 2.44056 -0.03653 0.00000 -0.05829 -0.05827 2.38229 A7 2.37557 -0.08463 0.00000 -0.02220 -0.02234 2.35323 A8 1.73518 0.00889 0.00000 0.00811 0.00847 1.74365 A9 1.79407 0.06382 0.00000 0.01665 0.01656 1.81062 A10 1.86065 -0.03853 0.00000 -0.00045 -0.00029 1.86036 A11 1.52155 0.00060 0.00000 0.00450 0.00454 1.52609 A12 2.33455 0.01523 0.00000 -0.00696 -0.00707 2.32748 A13 1.91645 -0.00466 0.00000 0.00270 0.00289 1.91934 A14 1.90426 0.02233 0.00000 0.00199 0.00179 1.90605 A15 1.86562 0.00052 0.00000 0.00077 0.00079 1.86641 A16 1.95631 0.00122 0.00000 0.00291 0.00266 1.95897 A17 1.90811 -0.00653 0.00000 0.00054 0.00069 1.90879 A18 1.90552 0.00876 0.00000 -0.00019 -0.00023 1.90528 A19 1.91306 0.01507 0.00000 0.00602 0.00602 1.91908 A20 1.90332 -0.01832 0.00000 -0.00976 -0.00961 1.89371 A21 1.87576 -0.00030 0.00000 0.00033 0.00031 1.87607 A22 1.96071 0.07082 0.00000 0.01439 0.01442 1.97513 A23 1.92219 -0.01844 0.00000 0.00406 0.00403 1.92622 A24 1.89988 -0.03832 0.00000 0.00226 0.00224 1.90212 A25 2.00126 -0.09393 0.00000 -0.01115 -0.01115 1.99012 A26 1.85219 0.02622 0.00000 0.03107 0.03055 1.88275 A27 1.88142 0.00069 0.00000 -0.00757 -0.00748 1.87393 A28 1.12890 -0.00756 0.00000 0.01532 0.01494 1.14384 A29 2.46957 -0.02564 0.00000 -0.03834 -0.03873 2.43084 A30 1.41171 0.04856 0.00000 0.06298 0.06380 1.47551 A31 2.27839 -0.03072 0.00000 -0.02650 -0.02688 2.25151 A32 2.08718 -0.03289 0.00000 -0.05332 -0.05269 2.03448 A33 2.00476 0.02354 0.00000 0.02621 0.02593 2.03070 A34 2.15244 0.01641 0.00000 0.02346 0.02306 2.17551 A35 1.88277 0.01058 0.00000 -0.01234 -0.01266 1.87011 A36 2.36092 -0.00375 0.00000 0.01330 0.01346 2.37438 A37 2.03946 -0.00683 0.00000 -0.00094 -0.00078 2.03868 A38 1.87860 0.00561 0.00000 0.00153 0.00040 1.87900 A39 2.07893 -0.02830 0.00000 -0.00004 -0.00004 2.07889 A40 2.13978 0.01817 0.00000 0.01631 0.01631 2.15609 A41 2.03301 0.01278 0.00000 -0.01331 -0.01337 2.01964 D1 0.22718 0.04820 0.00000 0.02772 0.02798 0.25517 D2 -3.13176 0.03315 0.00000 -0.02398 -0.02539 3.12604 D3 -2.86853 0.04140 0.00000 0.01904 0.01959 -2.84894 D4 0.05571 0.02635 0.00000 -0.03266 -0.03378 0.02193 D5 0.47035 0.03939 0.00000 -0.01853 -0.01863 0.45172 D6 2.59129 0.02568 0.00000 -0.00295 -0.00278 2.58850 D7 -2.71610 0.04606 0.00000 -0.00979 -0.01022 -2.72632 D8 -0.59516 0.03234 0.00000 0.00578 0.00563 -0.58954 D9 -1.05102 0.04262 0.00000 0.00189 0.00200 -1.04902 D10 -3.14101 -0.00723 0.00000 -0.01851 -0.01814 3.12403 D11 2.38989 0.04482 0.00000 0.04801 0.04680 2.43669 D12 0.29990 -0.00503 0.00000 0.02761 0.02665 0.32655 D13 0.69634 -0.01718 0.00000 -0.00473 -0.00495 0.69139 D14 2.61329 -0.02399 0.00000 -0.00058 -0.00059 2.61271 D15 -1.73553 -0.01791 0.00000 0.00286 0.00286 -1.73267 D16 2.76560 0.01124 0.00000 0.01221 0.01184 2.77744 D17 -1.60063 0.00443 0.00000 0.01636 0.01620 -1.58443 D18 0.33373 0.01051 0.00000 0.01980 0.01965 0.35338 D19 0.33137 -0.02990 0.00000 -0.01471 -0.01452 0.31685 D20 2.45624 -0.01453 0.00000 -0.00478 -0.00462 2.45162 D21 -1.77942 -0.01360 0.00000 -0.00418 -0.00399 -1.78341 D22 -1.29225 -0.01459 0.00000 -0.02039 -0.02038 -1.31263 D23 0.83262 0.00078 0.00000 -0.01046 -0.01047 0.82215 D24 2.88014 0.00172 0.00000 -0.00986 -0.00984 2.87030 D25 2.95159 -0.02548 0.00000 -0.02401 -0.02403 2.92757 D26 -1.20672 -0.01011 0.00000 -0.01408 -0.01412 -1.22084 D27 0.84080 -0.00918 0.00000 -0.01348 -0.01349 0.82731 D28 -0.48835 0.00029 0.00000 -0.01516 -0.01526 -0.50361 D29 1.37292 -0.04076 0.00000 -0.01387 -0.01375 1.35916 D30 -2.84685 -0.01637 0.00000 -0.00960 -0.00961 -2.85646 D31 -0.83835 -0.01010 0.00000 0.01852 0.01882 -0.81953 D32 -2.97198 -0.00680 0.00000 0.00224 0.00230 -2.96968 D33 -2.96039 -0.01311 0.00000 0.01171 0.01192 -2.94846 D34 1.18917 -0.00981 0.00000 -0.00457 -0.00460 1.18457 D35 1.27371 -0.01077 0.00000 0.01353 0.01371 1.28742 D36 -0.85992 -0.00746 0.00000 -0.00276 -0.00281 -0.86272 D37 -1.25823 -0.00513 0.00000 0.02952 0.03028 -1.22795 D38 1.56052 -0.00965 0.00000 -0.00861 -0.00883 1.55170 D39 -2.50417 -0.04424 0.00000 -0.03461 -0.03515 -2.53932 D40 -0.70154 -0.01338 0.00000 -0.02839 -0.02850 -0.73004 D41 2.15429 0.01519 0.00000 -0.03680 -0.03695 2.11733 D42 2.94666 -0.02390 0.00000 0.00948 0.00941 2.95607 D43 -0.48071 0.00467 0.00000 0.00106 0.00097 -0.47974 D44 0.34885 -0.01023 0.00000 0.00432 0.00499 0.35384 D45 -3.07851 0.01834 0.00000 -0.00410 -0.00346 -3.08197 D46 1.61485 0.00912 0.00000 -0.01071 -0.01019 1.60466 D47 -1.25034 -0.00399 0.00000 -0.02130 -0.02091 -1.27124 D48 -0.35336 0.00389 0.00000 -0.00472 -0.00495 -0.35831 D49 3.06463 -0.00923 0.00000 -0.01531 -0.01566 3.04897 D50 -3.05725 0.01725 0.00000 0.00324 0.00312 -3.05412 D51 0.36075 0.00414 0.00000 -0.00735 -0.00759 0.35316 D52 -0.29083 0.01604 0.00000 0.00460 0.00483 -0.28600 D53 2.84155 0.01607 0.00000 0.00697 0.00699 2.84854 D54 -3.12133 -0.01527 0.00000 0.01487 0.01511 -3.10621 D55 0.01105 -0.01524 0.00000 0.01724 0.01727 0.02833 D56 0.00248 -0.00598 0.00000 0.01346 0.01334 0.01582 D57 -3.13184 -0.00600 0.00000 0.01149 0.01155 -3.12029 D58 0.26602 -0.00534 0.00000 -0.00452 -0.00466 0.26136 D59 -3.13534 0.00834 0.00000 0.00993 0.00971 -3.12562 Item Value Threshold Converged? Maximum Force 0.699647 0.000450 NO RMS Force 0.068949 0.000300 NO Maximum Displacement 0.137385 0.001800 NO RMS Displacement 0.038055 0.001200 NO Predicted change in Energy=-1.029331D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495442 -0.957210 2.136604 2 6 0 -0.520428 0.318996 2.672185 3 6 0 0.103436 1.146302 1.507977 4 6 0 1.115917 1.135252 0.952843 5 6 0 1.499008 -0.330575 0.774667 6 6 0 0.308273 -1.262195 0.947505 7 1 0 0.056280 2.159617 1.948175 8 1 0 -1.140273 0.527099 3.553242 9 1 0 -1.104138 -1.762216 2.569015 10 1 0 0.563933 1.501427 0.043410 11 1 0 2.048354 1.752409 1.039608 12 1 0 1.953953 -0.475273 -0.239739 13 1 0 2.277786 -0.603009 1.535630 14 1 0 0.674996 -2.318002 0.985957 15 6 0 -1.167301 0.979832 -0.027237 16 6 0 -1.196056 -0.673916 -0.327781 17 6 0 -0.237323 -1.179152 -1.326901 18 8 0 0.221930 -0.064657 -2.064541 19 1 0 -1.753585 1.731892 0.490613 20 1 0 -1.699076 -1.290392 0.413195 21 6 0 -0.399095 1.077091 -1.540561 22 8 0 -0.116841 2.131860 -2.087270 23 8 0 0.219780 -2.266610 -1.632467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384259 0.000000 3 C 2.275652 1.558532 0.000000 4 C 2.894161 2.509987 1.154735 0.000000 5 C 2.495070 2.846161 2.160215 1.525501 0.000000 6 C 1.467287 2.482223 2.481319 2.529835 1.521721 7 H 3.170885 2.060258 1.105805 1.778438 3.107996 8 H 2.150777 1.097167 2.472516 3.496043 3.927070 9 H 1.097964 2.163979 3.323178 3.991989 3.470684 10 H 3.398328 3.079681 1.575794 1.125095 2.182964 11 H 3.875092 3.364316 2.090321 1.121539 2.170437 12 H 3.446564 3.902912 3.018017 2.172175 1.121130 13 H 2.859619 3.157824 2.790815 2.170514 1.122399 14 H 2.132057 3.350546 3.549730 3.481446 2.161829 15 C 2.980896 2.853424 1.999842 2.489537 3.077242 16 C 2.577656 3.231430 2.893420 3.202859 2.932003 17 C 3.480194 4.279869 3.682443 3.519227 2.855086 18 O 4.354411 4.809871 3.774036 3.368026 3.124539 19 H 3.394625 2.876839 2.196924 2.967099 3.861841 20 H 2.128353 3.013698 3.222589 3.754884 3.358519 21 C 4.203475 4.282132 3.090455 2.918168 3.308262 22 O 5.246600 5.108989 3.734387 3.428587 4.106731 23 O 4.053636 5.075755 4.639384 4.365724 3.343494 6 7 8 9 10 6 C 0.000000 7 H 3.574022 0.000000 8 H 3.477028 2.583232 0.000000 9 H 2.207764 4.136760 2.492182 0.000000 10 H 2.918964 2.078234 4.021511 4.451124 0.000000 11 H 3.481982 2.227033 4.241118 4.962850 1.805245 12 H 2.176478 3.915453 4.996567 4.347096 2.433037 13 H 2.158564 3.568947 4.126866 3.721432 3.097202 14 H 1.118344 4.621443 4.240371 2.445463 3.935577 15 C 2.855543 2.606012 3.609089 3.776684 1.809482 16 C 2.058016 3.844116 4.062989 3.095847 2.822669 17 C 2.340404 4.686118 5.248086 4.033546 3.115328 18 O 3.242526 4.590940 5.810788 5.109795 2.648215 19 H 3.663955 2.362847 3.347741 4.117077 2.371496 20 H 2.077434 4.164133 3.670889 2.285635 3.612784 21 C 3.487563 3.681101 5.176742 5.044538 1.901696 22 O 4.572766 4.039253 5.952986 6.149762 2.323940 23 O 2.770006 5.695543 6.045339 4.433917 4.138249 11 12 13 14 15 11 H 0.000000 12 H 2.570643 0.000000 13 H 2.417989 1.809177 0.000000 14 H 4.296188 2.556113 2.410866 0.000000 15 C 3.474978 3.450321 4.100800 3.911052 0.000000 16 C 4.275863 3.157494 3.942703 2.815983 1.681082 17 C 4.406670 2.545399 3.853803 2.734706 2.686112 18 O 4.034017 2.549198 4.180622 3.819473 2.677971 19 H 3.841427 4.376166 4.774492 4.748158 1.085123 20 H 4.867676 3.799390 4.189008 2.649577 2.372906 21 C 3.619852 3.104642 4.410371 4.366190 1.699926 22 O 3.822227 3.807716 5.132168 5.465620 2.583480 23 O 5.161025 2.855860 4.127929 2.658196 3.878162 16 17 18 19 20 16 C 0.000000 17 C 1.473999 0.000000 18 O 2.323407 1.413198 0.000000 19 H 2.601638 3.751878 3.695817 0.000000 20 H 1.087252 2.275309 3.366284 3.023767 0.000000 21 C 2.274205 2.272103 1.401362 2.527662 3.333480 22 O 3.483230 3.399335 2.222604 3.079674 4.524114 23 O 2.498694 1.218555 2.243945 4.938588 2.969805 21 22 23 21 C 0.000000 22 O 1.221105 0.000000 23 O 3.401733 4.434715 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.152434 0.883971 -0.538588 2 6 0 2.646296 -0.409163 -0.529764 3 6 0 1.465029 -1.178001 0.135455 4 6 0 0.924912 -1.116936 1.154257 5 6 0 0.799395 0.365272 1.492571 6 6 0 0.985241 1.252742 0.270485 7 1 0 1.871708 -2.206105 0.114964 8 1 0 3.511352 -0.665313 -1.154137 9 1 0 2.601852 1.654858 -1.178339 10 1 0 -0.003540 -1.470511 0.626240 11 1 0 1.004966 -1.706874 2.104738 12 1 0 -0.203299 0.557227 1.955919 13 1 0 1.579662 0.637194 2.252192 14 1 0 1.062803 2.317777 0.602715 15 6 0 -0.081856 -1.001759 -1.119715 16 6 0 -0.329447 0.659174 -1.197406 17 6 0 -1.298148 1.226690 -0.242304 18 8 0 -2.064672 0.151864 0.261994 19 1 0 0.403202 -1.788413 -1.688386 20 1 0 0.423779 1.235004 -1.729560 21 6 0 -1.586509 -1.025372 -0.329013 22 8 0 -2.162803 -2.052338 -0.006022 23 8 0 -1.562095 2.337404 0.183751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2635395 0.8941663 0.6770368 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9859699192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.005918 -0.004016 0.003045 Ang= 0.89 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) = 0.342747713779 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0073 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 0.002922925 0.008316407 0.031316209 2 6 0.014329197 -0.046409739 -0.094544611 3 6 -0.516388818 0.072396603 0.363573664 4 6 0.465665974 -0.065566778 -0.269362567 5 6 0.026814902 -0.035693161 -0.025229288 6 6 0.008730682 0.021790854 0.038948055 7 1 -0.033506285 0.034127177 0.007053264 8 1 0.011260505 0.016665668 -0.008518993 9 1 0.003049207 -0.004149696 0.002188974 10 1 0.054771589 0.027758941 -0.051630429 11 1 0.002306981 0.003031340 0.012389828 12 1 0.000630232 -0.002555534 -0.000728458 13 1 -0.000725520 -0.001092081 0.000442825 14 1 -0.014456838 0.001100631 -0.020384533 15 6 0.047578699 -0.136163004 -0.069077279 16 6 0.042282395 0.048955108 0.092996049 17 6 -0.032835053 0.031613382 -0.012871733 18 8 -0.021065113 0.009438905 0.015448620 19 1 -0.020775074 -0.009767320 -0.024258412 20 1 -0.033724413 -0.005797587 -0.022933542 21 6 -0.000316338 0.038776999 0.048839786 22 8 -0.007116105 -0.001448372 -0.008979700 23 8 0.000566270 -0.005328742 -0.004677728 ------------------------------------------------------------------- Cartesian Forces: Max 0.516388818 RMS 0.105859611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.555932639 RMS 0.055573785 Search for a saddle point. Step number 3 out of a maximum of 134 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 --- -0.12108 -0.02853 -0.01100 -0.00567 -0.00063 Eigenvalues --- 0.00575 0.00707 0.01088 0.01207 0.01254 Eigenvalues --- 0.01736 0.02059 0.02444 0.02861 0.03173 Eigenvalues --- 0.03353 0.03628 0.04215 0.04685 0.04927 Eigenvalues --- 0.05201 0.06268 0.07177 0.07547 0.08507 Eigenvalues --- 0.08712 0.09190 0.09984 0.10321 0.11130 Eigenvalues --- 0.12157 0.13599 0.14013 0.15918 0.16468 Eigenvalues --- 0.18421 0.18720 0.23967 0.25049 0.28195 Eigenvalues --- 0.31075 0.31486 0.32209 0.33070 0.33977 Eigenvalues --- 0.34125 0.34377 0.35610 0.36200 0.36352 Eigenvalues --- 0.37561 0.38735 0.39133 0.39537 0.45421 Eigenvalues --- 0.48543 0.54235 0.61988 0.69095 1.16517 Eigenvalues --- 1.19075 1.92823 3.27736 Eigenvectors required to have negative eigenvalues: R16 A25 D41 D55 D45 1 0.59656 -0.36395 0.25728 -0.20588 0.18666 D42 D54 R4 A27 D5 1 -0.18019 -0.17874 0.15095 0.11542 0.11392 RFO step: Lambda0=1.588491341D-03 Lambda=-2.93876538D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.04394277 RMS(Int)= 0.00116413 Iteration 2 RMS(Cart)= 0.00251408 RMS(Int)= 0.00039498 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00039498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61587 -0.01587 0.00000 -0.01567 -0.01556 2.60032 R2 2.77277 0.03549 0.00000 -0.01000 -0.01063 2.76214 R3 2.07485 0.00221 0.00000 0.00111 0.00111 2.07596 R4 2.94520 -0.08512 0.00000 -0.01479 -0.01400 2.93120 R5 2.07335 -0.01004 0.00000 -0.00330 -0.00330 2.07004 R6 2.18213 0.55593 0.00000 0.08636 0.08702 2.26915 R7 2.08967 0.03551 0.00000 0.00314 0.00314 2.09281 R8 2.88278 0.01707 0.00000 -0.00181 -0.00198 2.88080 R9 2.12612 0.01498 0.00000 -0.00932 -0.00932 2.11680 R10 2.11940 0.00454 0.00000 -0.00049 -0.00049 2.11891 R11 2.87564 0.03080 0.00000 -0.01031 -0.01096 2.86468 R12 2.11863 0.00124 0.00000 0.00086 0.00086 2.11949 R13 2.12103 0.00006 0.00000 0.00079 0.00079 2.12182 R14 2.11336 -0.00648 0.00000 -0.00515 -0.00515 2.10821 R15 3.41942 0.03231 0.00000 0.06232 0.06232 3.48174 R16 3.17678 -0.07593 0.00000 -0.18171 -0.18193 2.99486 R17 2.05059 -0.00712 0.00000 0.00323 0.00323 2.05381 R18 3.21239 -0.06302 0.00000 0.07549 0.07559 3.28799 R19 2.78546 -0.01336 0.00000 -0.00651 -0.00673 2.77872 R20 2.05461 0.00326 0.00000 0.00550 0.00550 2.06011 R21 2.67056 0.00150 0.00000 0.00255 0.00263 2.67319 R22 2.30274 0.00614 0.00000 0.00177 0.00177 2.30451 R23 2.64819 -0.02659 0.00000 -0.02253 -0.02226 2.62593 R24 2.30755 0.00112 0.00000 -0.00400 -0.00400 2.30355 A1 2.11189 0.02616 0.00000 -0.00947 -0.00943 2.10246 A2 2.11013 -0.01207 0.00000 0.00370 0.00367 2.11380 A3 2.06058 -0.01396 0.00000 0.00552 0.00547 2.06605 A4 1.76517 0.00812 0.00000 0.03932 0.04049 1.80565 A5 2.08951 0.02454 0.00000 0.00888 0.00797 2.09748 A6 2.38229 -0.03476 0.00000 -0.05459 -0.05495 2.32734 A7 2.35323 -0.07498 0.00000 -0.07650 -0.07591 2.27732 A8 1.74365 0.01170 0.00000 0.01922 0.01959 1.76324 A9 1.81062 0.05432 0.00000 0.02896 0.02887 1.83950 A10 1.86036 -0.02696 0.00000 0.02477 0.02502 1.88538 A11 1.52609 0.00063 0.00000 0.00720 0.00662 1.53271 A12 2.32748 0.00812 0.00000 -0.02167 -0.02215 2.30533 A13 1.91934 -0.00151 0.00000 0.03733 0.03699 1.95632 A14 1.90605 0.01739 0.00000 -0.01736 -0.01743 1.88862 A15 1.86641 -0.00038 0.00000 -0.01277 -0.01254 1.85388 A16 1.95897 0.00084 0.00000 0.00325 0.00284 1.96181 A17 1.90879 -0.00557 0.00000 -0.00660 -0.00615 1.90264 A18 1.90528 0.00756 0.00000 0.00605 0.00582 1.91110 A19 1.91908 0.01339 0.00000 0.00906 0.00884 1.92792 A20 1.89371 -0.01618 0.00000 -0.01403 -0.01354 1.88017 A21 1.87607 -0.00013 0.00000 0.00222 0.00219 1.87826 A22 1.97513 0.05505 0.00000 -0.00230 -0.00243 1.97270 A23 1.92622 -0.01353 0.00000 0.00763 0.00799 1.93421 A24 1.90212 -0.03000 0.00000 0.00780 0.00779 1.90991 A25 1.99012 -0.07439 0.00000 -0.10806 -0.10806 1.88205 A26 1.88275 0.02534 0.00000 0.02866 0.02853 1.91128 A27 1.87393 0.00164 0.00000 0.02098 0.02004 1.89398 A28 1.14384 -0.00847 0.00000 -0.04156 -0.04163 1.10222 A29 2.43084 -0.02548 0.00000 -0.02001 -0.02100 2.40984 A30 1.47551 0.04772 0.00000 0.03107 0.03073 1.50624 A31 2.25151 -0.02987 0.00000 -0.03470 -0.03455 2.21697 A32 2.03448 -0.02972 0.00000 0.01557 0.01523 2.04971 A33 2.03070 0.02263 0.00000 0.01490 0.01510 2.04580 A34 2.17551 0.01454 0.00000 -0.02624 -0.02620 2.14930 A35 1.87011 0.00867 0.00000 0.01063 0.01054 1.88064 A36 2.37438 -0.00279 0.00000 -0.00257 -0.00255 2.37183 A37 2.03868 -0.00588 0.00000 -0.00800 -0.00798 2.03070 A38 1.87900 0.00267 0.00000 -0.00737 -0.00679 1.87222 A39 2.07889 -0.02565 0.00000 -0.05184 -0.05156 2.02734 A40 2.15609 0.01837 0.00000 0.02066 0.02059 2.17669 A41 2.01964 0.00998 0.00000 0.03337 0.03318 2.05282 D1 0.25517 0.03811 0.00000 0.01363 0.01314 0.26831 D2 3.12604 0.02471 0.00000 -0.01464 -0.01537 3.11068 D3 -2.84894 0.03427 0.00000 0.02160 0.02153 -2.82742 D4 0.02193 0.02087 0.00000 -0.00667 -0.00698 0.01495 D5 0.45172 0.03403 0.00000 0.02475 0.02486 0.47658 D6 2.58850 0.02417 0.00000 0.03892 0.03926 2.62776 D7 -2.72632 0.03777 0.00000 0.01698 0.01667 -2.70965 D8 -0.58954 0.02791 0.00000 0.03116 0.03108 -0.55846 D9 -1.04902 0.03718 0.00000 0.02431 0.02377 -1.02525 D10 3.12403 -0.00575 0.00000 0.01420 0.01402 3.13805 D11 2.43669 0.03633 0.00000 0.03839 0.03768 2.47436 D12 0.32655 -0.00660 0.00000 0.02828 0.02793 0.35448 D13 0.69139 -0.01586 0.00000 -0.02373 -0.02348 0.66791 D14 2.61271 -0.01890 0.00000 0.01898 0.01941 2.63212 D15 -1.73267 -0.01626 0.00000 0.00128 0.00167 -1.73100 D16 2.77744 0.00967 0.00000 -0.01962 -0.01994 2.75750 D17 -1.58443 0.00662 0.00000 0.02309 0.02295 -1.56148 D18 0.35338 0.00927 0.00000 0.00539 0.00522 0.35859 D19 0.31685 -0.02489 0.00000 -0.00891 -0.00803 0.30882 D20 2.45162 -0.01121 0.00000 0.00016 0.00079 2.45242 D21 -1.78341 -0.01021 0.00000 0.00254 0.00324 -1.78018 D22 -1.31263 -0.01482 0.00000 -0.03830 -0.03830 -1.35093 D23 0.82215 -0.00114 0.00000 -0.02922 -0.02948 0.79267 D24 2.87030 -0.00014 0.00000 -0.02685 -0.02704 2.84326 D25 2.92757 -0.02368 0.00000 -0.03420 -0.03381 2.89375 D26 -1.22084 -0.01000 0.00000 -0.02513 -0.02499 -1.24583 D27 0.82731 -0.00900 0.00000 -0.02275 -0.02255 0.80476 D28 -0.50361 -0.00515 0.00000 -0.00840 -0.00893 -0.51254 D29 1.35916 -0.03375 0.00000 0.02296 0.02345 1.38261 D30 -2.85646 -0.01401 0.00000 0.01512 0.01516 -2.84130 D31 -0.81953 -0.00801 0.00000 -0.02007 -0.01935 -0.83889 D32 -2.96968 -0.00653 0.00000 -0.03406 -0.03378 -3.00346 D33 -2.94846 -0.01094 0.00000 -0.02028 -0.01974 -2.96820 D34 1.18457 -0.00946 0.00000 -0.03427 -0.03416 1.15041 D35 1.28742 -0.00893 0.00000 -0.01991 -0.01942 1.26801 D36 -0.86272 -0.00745 0.00000 -0.03390 -0.03384 -0.89657 D37 -1.22795 -0.00530 0.00000 -0.04214 -0.04342 -1.27137 D38 1.55170 -0.01017 0.00000 0.00343 0.00439 1.55609 D39 -2.53932 -0.04409 0.00000 -0.04425 -0.04394 -2.58325 D40 -0.73004 -0.01276 0.00000 0.04625 0.04594 -0.68410 D41 2.11733 0.01491 0.00000 0.05569 0.05570 2.17303 D42 2.95607 -0.02319 0.00000 -0.04469 -0.04465 2.91142 D43 -0.47974 0.00447 0.00000 -0.03525 -0.03489 -0.51464 D44 0.35384 -0.00921 0.00000 0.00598 0.00576 0.35960 D45 -3.08197 0.01846 0.00000 0.01542 0.01552 -3.06645 D46 1.60466 0.00957 0.00000 0.02427 0.02379 1.62845 D47 -1.27124 -0.00392 0.00000 0.00984 0.00941 -1.26183 D48 -0.35831 0.00368 0.00000 -0.00391 -0.00406 -0.36238 D49 3.04897 -0.00981 0.00000 -0.01834 -0.01844 3.03053 D50 -3.05412 0.01743 0.00000 0.03422 0.03430 -3.01982 D51 0.35316 0.00394 0.00000 0.01979 0.01993 0.37309 D52 -0.28600 0.01554 0.00000 -0.00459 -0.00442 -0.29042 D53 2.84854 0.01564 0.00000 0.00606 0.00604 2.85458 D54 -3.10621 -0.01524 0.00000 -0.02346 -0.02313 -3.12934 D55 0.02833 -0.01514 0.00000 -0.01281 -0.01266 0.01567 D56 0.01582 -0.00614 0.00000 -0.01336 -0.01335 0.00247 D57 -3.12029 -0.00622 0.00000 -0.02165 -0.02148 3.14142 D58 0.26136 -0.00523 0.00000 -0.00431 -0.00462 0.25674 D59 -3.12562 0.00904 0.00000 0.00837 0.00797 -3.11765 Item Value Threshold Converged? Maximum Force 0.555933 0.000450 NO RMS Force 0.055574 0.000300 NO Maximum Displacement 0.142474 0.001800 NO RMS Displacement 0.044876 0.001200 NO Predicted change in Energy=-9.015641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479099 -0.973191 2.128985 2 6 0 -0.533257 0.310971 2.620357 3 6 0 0.046452 1.165176 1.462664 4 6 0 1.116406 1.118593 0.919607 5 6 0 1.514880 -0.346910 0.787428 6 6 0 0.335090 -1.283857 0.955513 7 1 0 -0.019115 2.182079 1.896356 8 1 0 -1.167552 0.544390 3.482407 9 1 0 -1.075859 -1.778586 2.578461 10 1 0 0.615841 1.504093 -0.005375 11 1 0 2.050578 1.725654 1.046345 12 1 0 2.001726 -0.504616 -0.210600 13 1 0 2.269955 -0.602758 1.578072 14 1 0 0.700317 -2.337299 0.993846 15 6 0 -1.134816 0.930303 0.019545 16 6 0 -1.186917 -0.623481 -0.288133 17 6 0 -0.265977 -1.143168 -1.309885 18 8 0 0.205436 -0.043736 -2.064922 19 1 0 -1.733627 1.671675 0.542035 20 1 0 -1.688035 -1.259714 0.441619 21 6 0 -0.385618 1.099846 -1.541643 22 8 0 -0.126182 2.164721 -2.075184 23 8 0 0.153462 -2.241619 -1.633369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376028 0.000000 3 C 2.300610 1.551124 0.000000 4 C 2.895478 2.503237 1.200784 0.000000 5 C 2.483537 2.826182 2.213285 1.524452 0.000000 6 C 1.461662 2.463577 2.517593 2.526560 1.515923 7 H 3.197098 2.071127 1.107465 1.836967 3.158900 8 H 2.146805 1.095420 2.436913 3.480534 3.905480 9 H 1.098549 2.159263 3.342203 3.993928 3.459685 10 H 3.448380 3.104583 1.610654 1.120164 2.205226 11 H 3.854237 3.339918 2.122258 1.121278 2.156278 12 H 3.442052 3.886598 3.067754 2.167018 1.121584 13 H 2.828078 3.127181 2.843041 2.174236 1.122816 14 H 2.130810 3.343737 3.593697 3.481642 2.160502 15 C 2.915989 2.740378 1.879668 2.431782 3.040034 16 C 2.542787 3.124066 2.790301 3.130296 2.921134 17 C 3.449658 4.199138 3.621200 3.463694 2.864296 18 O 4.349865 4.756398 3.732372 3.329908 3.153166 19 H 3.329800 2.758954 2.067070 2.927652 3.832453 20 H 2.095429 2.923604 3.151360 3.708059 3.348351 21 C 4.216602 4.238675 3.035920 2.883431 3.336100 22 O 5.257954 5.064604 3.680388 3.406931 4.146797 23 O 4.020491 5.008142 4.604685 4.328506 3.362087 6 7 8 9 10 6 C 0.000000 7 H 3.608789 0.000000 8 H 3.462025 2.552743 0.000000 9 H 2.206693 4.155580 2.494342 0.000000 10 H 2.962227 2.116462 4.033131 4.507110 0.000000 11 H 3.465300 2.283521 4.205490 4.939806 1.792673 12 H 2.178236 3.967542 4.978258 4.344352 2.449022 13 H 2.143637 3.618904 4.093764 3.684809 3.111627 14 H 1.115616 4.664427 4.240991 2.444987 3.970122 15 C 2.817652 2.516774 3.484453 3.726876 1.842459 16 C 2.073465 3.742582 3.947312 3.092566 2.802938 17 C 2.347999 4.625818 5.160112 4.022300 3.080153 18 O 3.267680 4.549329 5.744898 5.119807 2.608820 19 H 3.631215 2.243713 3.199532 4.060048 2.418210 20 H 2.087512 4.092370 3.573805 2.282560 3.625780 21 C 3.526648 3.622898 5.114786 5.073170 1.877886 22 O 4.614172 3.973021 5.881900 6.173165 2.295896 23 O 2.766334 5.661964 5.973114 4.411932 4.110294 11 12 13 14 15 11 H 0.000000 12 H 2.560547 0.000000 13 H 2.398409 1.811334 0.000000 14 H 4.281769 2.550115 2.411165 0.000000 15 C 3.440005 3.456857 4.046202 3.872234 0.000000 16 C 4.216710 3.191800 3.928500 2.853470 1.584811 17 C 4.375887 2.599741 3.881145 2.768907 2.611810 18 O 4.026819 2.622514 4.224471 3.855049 2.662711 19 H 3.818043 4.388116 4.719649 4.711697 1.086831 20 H 4.822379 3.822290 4.169988 2.677754 2.297906 21 C 3.608929 3.169445 4.436615 4.407031 1.739929 22 O 3.830797 3.889733 5.171721 5.510919 2.632304 23 O 5.149677 2.908183 4.180761 2.685231 3.801694 16 17 18 19 20 16 C 0.000000 17 C 1.470436 0.000000 18 O 2.330607 1.414589 0.000000 19 H 2.501162 3.675180 3.674074 0.000000 20 H 1.090161 2.259115 3.368469 2.933463 0.000000 21 C 2.276669 2.258127 1.389584 2.546729 3.346213 22 O 3.477467 3.398140 2.233239 3.110757 4.527741 23 O 2.494924 1.219493 2.240453 4.858740 2.942928 21 22 23 21 C 0.000000 22 O 1.218988 0.000000 23 O 3.385913 4.437255 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177241 0.826572 -0.519884 2 6 0 2.576878 -0.489929 -0.543702 3 6 0 1.372895 -1.243954 0.079079 4 6 0 0.853411 -1.128978 1.155554 5 6 0 0.830765 0.352921 1.512507 6 6 0 1.042857 1.241846 0.303023 7 1 0 1.733427 -2.290239 0.036853 8 1 0 3.409211 -0.801209 -1.184227 9 1 0 2.671136 1.581146 -1.147176 10 1 0 -0.104897 -1.462681 0.681154 11 1 0 0.954029 -1.716639 2.105183 12 1 0 -0.145079 0.594057 2.010035 13 1 0 1.650548 0.574006 2.247214 14 1 0 1.160974 2.299955 0.636272 15 6 0 -0.071006 -0.942048 -1.085891 16 6 0 -0.270511 0.627389 -1.179125 17 6 0 -1.237110 1.243471 -0.258087 18 8 0 -2.058487 0.213585 0.257412 19 1 0 0.387869 -1.734982 -1.670605 20 1 0 0.492836 1.196335 -1.710211 21 6 0 -1.626721 -0.980239 -0.307661 22 8 0 -2.228515 -1.997237 -0.008508 23 8 0 -1.475779 2.373393 0.133675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2710266 0.9065611 0.6847618 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2562510046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.000882 0.001016 0.016806 Ang= 1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.254339393594 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0054 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 0.003793503 0.004477588 0.031646829 2 6 0.009205685 -0.034564448 -0.081880159 3 6 -0.418431354 0.059261683 0.278295481 4 6 0.379226082 -0.063440207 -0.198505568 5 6 0.021906266 -0.027084463 -0.022139967 6 6 0.009907959 0.022441772 0.038897001 7 1 -0.028447087 0.028194133 0.002356134 8 1 0.010092882 0.014647162 -0.006042322 9 1 0.003659651 -0.003879288 0.002648125 10 1 0.056164327 0.023097424 -0.048868807 11 1 -0.000032057 0.003458258 0.013747203 12 1 0.000056517 -0.002851070 -0.000514276 13 1 0.000032348 -0.000029368 0.000291653 14 1 -0.014607995 -0.000486205 -0.021630423 15 6 0.042943841 -0.103160242 -0.059121143 16 6 0.040576749 0.031547858 0.087426353 17 6 -0.028404898 0.024051789 -0.014740131 18 8 -0.017543285 0.006254089 0.011619563 19 1 -0.026724069 -0.006476188 -0.027545572 20 1 -0.033888219 -0.006149371 -0.022921405 21 6 -0.001604062 0.036904048 0.049445381 22 8 -0.007894043 -0.002100064 -0.008123182 23 8 0.000011257 -0.004114891 -0.004340766 ------------------------------------------------------------------- Cartesian Forces: Max 0.418431354 RMS 0.085180571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.445101255 RMS 0.044759027 Search for a saddle point. Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11800 -0.02587 -0.00858 -0.00228 0.00045 Eigenvalues --- 0.00516 0.00807 0.01113 0.01191 0.01234 Eigenvalues --- 0.01517 0.02061 0.02405 0.03143 0.03206 Eigenvalues --- 0.03476 0.04070 0.04374 0.04736 0.05201 Eigenvalues --- 0.05580 0.06458 0.07228 0.07737 0.08505 Eigenvalues --- 0.09049 0.09566 0.10006 0.11073 0.11409 Eigenvalues --- 0.12138 0.13596 0.13951 0.16336 0.16593 Eigenvalues --- 0.18319 0.19507 0.23997 0.25033 0.28420 Eigenvalues --- 0.31074 0.31378 0.32208 0.33095 0.33975 Eigenvalues --- 0.34128 0.34369 0.35747 0.36203 0.36360 Eigenvalues --- 0.37848 0.38755 0.39377 0.39524 0.45553 Eigenvalues --- 0.48535 0.54212 0.62899 0.69178 1.16513 Eigenvalues --- 1.19078 1.88001 3.28505 Eigenvectors required to have negative eigenvalues: R16 A25 D41 D55 D45 1 -0.53483 0.40484 -0.27737 0.20804 -0.19438 D42 D54 R4 A27 D14 1 0.19295 0.18340 -0.16018 -0.12166 -0.12113 RFO step: Lambda0=8.099463793D-03 Lambda=-2.32031771D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.03590542 RMS(Int)= 0.00125438 Iteration 2 RMS(Cart)= 0.00252579 RMS(Int)= 0.00055181 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00055181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60032 -0.01304 0.00000 0.00348 0.00371 2.60402 R2 2.76214 0.02803 0.00000 -0.00770 -0.00791 2.75423 R3 2.07596 0.00194 0.00000 0.00071 0.00071 2.07666 R4 2.93120 -0.06666 0.00000 -0.08239 -0.08208 2.84911 R5 2.07004 -0.00748 0.00000 -0.00189 -0.00189 2.06815 R6 2.26915 0.44510 0.00000 0.08140 0.08188 2.35103 R7 2.09281 0.02850 0.00000 0.00684 0.00684 2.09965 R8 2.88080 0.01052 0.00000 0.00355 0.00345 2.88425 R9 2.11680 0.02008 0.00000 0.01975 0.01975 2.13655 R10 2.11891 0.00340 0.00000 -0.00455 -0.00455 2.11436 R11 2.86468 0.02291 0.00000 0.00701 0.00641 2.87109 R12 2.11949 0.00088 0.00000 -0.00006 -0.00006 2.11942 R13 2.12182 0.00023 0.00000 -0.00105 -0.00105 2.12077 R14 2.10821 -0.00507 0.00000 -0.00174 -0.00174 2.10647 R15 3.48174 0.03830 0.00000 0.03882 0.03882 3.52056 R16 2.99486 -0.05383 0.00000 -0.14346 -0.14277 2.85209 R17 2.05381 -0.00294 0.00000 -0.00523 -0.00523 2.04858 R18 3.28799 -0.05784 0.00000 -0.16897 -0.16835 3.11964 R19 2.77872 -0.00880 0.00000 0.00287 0.00271 2.78143 R20 2.06011 0.00382 0.00000 0.00368 0.00368 2.06379 R21 2.67319 0.00288 0.00000 -0.00522 -0.00613 2.66706 R22 2.30451 0.00486 0.00000 0.00087 0.00087 2.30538 R23 2.62593 -0.01802 0.00000 0.00219 0.00181 2.62774 R24 2.30355 0.00004 0.00000 0.00435 0.00435 2.30791 A1 2.10246 0.01904 0.00000 -0.00444 -0.00412 2.09833 A2 2.11380 -0.00875 0.00000 -0.00434 -0.00456 2.10924 A3 2.06605 -0.01027 0.00000 0.00798 0.00768 2.07373 A4 1.80565 0.01397 0.00000 0.02965 0.02931 1.83497 A5 2.09748 0.01731 0.00000 -0.02744 -0.02940 2.06808 A6 2.32734 -0.03241 0.00000 0.02335 0.02240 2.34974 A7 2.27732 -0.06169 0.00000 -0.01432 -0.01459 2.26273 A8 1.76324 0.01138 0.00000 0.03355 0.03353 1.79677 A9 1.83950 0.04482 0.00000 0.02523 0.02474 1.86424 A10 1.88538 -0.02172 0.00000 0.00932 0.00945 1.89482 A11 1.53271 0.00433 0.00000 -0.00558 -0.00548 1.52723 A12 2.30533 0.00407 0.00000 -0.01296 -0.01340 2.29192 A13 1.95632 0.00389 0.00000 -0.04164 -0.04135 1.91497 A14 1.88862 0.01435 0.00000 0.02008 0.01998 1.90859 A15 1.85388 -0.00480 0.00000 0.01252 0.01269 1.86657 A16 1.96181 0.00080 0.00000 -0.00703 -0.00764 1.95418 A17 1.90264 -0.00412 0.00000 -0.00277 -0.00252 1.90012 A18 1.91110 0.00555 0.00000 0.00743 0.00752 1.91862 A19 1.92792 0.01165 0.00000 0.00407 0.00411 1.93203 A20 1.88017 -0.01392 0.00000 -0.00082 -0.00050 1.87967 A21 1.87826 -0.00002 0.00000 -0.00049 -0.00057 1.87769 A22 1.97270 0.04289 0.00000 -0.00337 -0.00323 1.96946 A23 1.93421 -0.00903 0.00000 0.00165 0.00160 1.93581 A24 1.90991 -0.02392 0.00000 -0.00902 -0.00879 1.90111 A25 1.88205 -0.03917 0.00000 0.06145 0.06145 1.94351 A26 1.91128 0.02345 0.00000 0.01948 0.01798 1.92925 A27 1.89398 0.00373 0.00000 -0.02327 -0.02370 1.87027 A28 1.10222 -0.01020 0.00000 0.01720 0.01689 1.11911 A29 2.40984 -0.02371 0.00000 -0.02330 -0.02435 2.38550 A30 1.50624 0.04243 0.00000 0.07984 0.08141 1.58765 A31 2.21697 -0.02855 0.00000 -0.03572 -0.03678 2.18019 A32 2.04971 -0.02780 0.00000 -0.02995 -0.03036 2.01935 A33 2.04580 0.02312 0.00000 0.03866 0.03743 2.08323 A34 2.14930 0.01178 0.00000 0.01301 0.01165 2.16095 A35 1.88064 0.00539 0.00000 -0.00458 -0.00556 1.87508 A36 2.37183 -0.00105 0.00000 0.00024 0.00068 2.37252 A37 2.03070 -0.00434 0.00000 0.00438 0.00483 2.03553 A38 1.87222 0.00444 0.00000 -0.00643 -0.00821 1.86401 A39 2.02734 -0.02100 0.00000 -0.01962 -0.01914 2.00819 A40 2.17669 0.01544 0.00000 0.03336 0.03305 2.20973 A41 2.05282 0.00828 0.00000 -0.01058 -0.01079 2.04203 D1 0.26831 0.02823 0.00000 -0.03028 -0.03040 0.23790 D2 3.11068 0.01822 0.00000 0.04572 0.04425 -3.12826 D3 -2.82742 0.02774 0.00000 -0.00967 -0.00954 -2.83696 D4 0.01495 0.01772 0.00000 0.06633 0.06511 0.08006 D5 0.47658 0.03123 0.00000 0.04460 0.04424 0.52081 D6 2.62776 0.02449 0.00000 0.03155 0.03159 2.65936 D7 -2.70965 0.03172 0.00000 0.02424 0.02349 -2.68616 D8 -0.55846 0.02498 0.00000 0.01118 0.01084 -0.54762 D9 -1.02525 0.03079 0.00000 0.04471 0.04474 -0.98051 D10 3.13805 -0.00349 0.00000 -0.02030 -0.01993 3.11812 D11 2.47436 0.02772 0.00000 -0.03325 -0.03467 2.43969 D12 0.35448 -0.00656 0.00000 -0.09827 -0.09935 0.25514 D13 0.66791 -0.01287 0.00000 -0.02507 -0.02528 0.64263 D14 2.63212 -0.00934 0.00000 -0.07003 -0.07004 2.56208 D15 -1.73100 -0.01068 0.00000 -0.06180 -0.06160 -1.79259 D16 2.75750 0.00614 0.00000 0.04389 0.04350 2.80101 D17 -1.56148 0.00966 0.00000 -0.00108 -0.00125 -1.56273 D18 0.35859 0.00832 0.00000 0.00715 0.00719 0.36578 D19 0.30882 -0.01980 0.00000 0.00477 0.00491 0.31372 D20 2.45242 -0.00733 0.00000 0.00323 0.00323 2.45565 D21 -1.78018 -0.00655 0.00000 0.00529 0.00539 -1.77479 D22 -1.35093 -0.01666 0.00000 0.02217 0.02222 -1.32871 D23 0.79267 -0.00420 0.00000 0.02063 0.02054 0.81321 D24 2.84326 -0.00342 0.00000 0.02269 0.02270 2.86596 D25 2.89375 -0.02193 0.00000 0.01828 0.01857 2.91233 D26 -1.24583 -0.00947 0.00000 0.01674 0.01690 -1.22893 D27 0.80476 -0.00869 0.00000 0.01880 0.01905 0.82381 D28 -0.51254 -0.00432 0.00000 -0.04393 -0.04430 -0.55685 D29 1.38261 -0.02568 0.00000 -0.04016 -0.03986 1.34276 D30 -2.84130 -0.00916 0.00000 -0.03088 -0.03080 -2.87210 D31 -0.83889 -0.00511 0.00000 -0.01079 -0.01056 -0.84945 D32 -3.00346 -0.00598 0.00000 -0.00375 -0.00383 -3.00729 D33 -2.96820 -0.00875 0.00000 -0.00525 -0.00495 -2.97315 D34 1.15041 -0.00961 0.00000 0.00179 0.00178 1.15219 D35 1.26801 -0.00702 0.00000 -0.00642 -0.00624 1.26176 D36 -0.89657 -0.00789 0.00000 0.00061 0.00049 -0.89608 D37 -1.27137 -0.00956 0.00000 0.04505 0.04597 -1.22540 D38 1.55609 -0.00781 0.00000 -0.01964 -0.01963 1.53646 D39 -2.58325 -0.04205 0.00000 -0.04954 -0.05048 -2.63374 D40 -0.68410 -0.00986 0.00000 -0.08861 -0.08871 -0.77281 D41 2.17303 0.01776 0.00000 -0.00798 -0.00787 2.16516 D42 2.91142 -0.02597 0.00000 -0.00032 -0.00020 2.91122 D43 -0.51464 0.00165 0.00000 0.08031 0.08064 -0.43400 D44 0.35960 -0.00866 0.00000 -0.03948 -0.03946 0.32015 D45 -3.06645 0.01897 0.00000 0.04116 0.04139 -3.02507 D46 1.62845 0.00857 0.00000 -0.00013 0.00073 1.62917 D47 -1.26183 -0.00489 0.00000 -0.01274 -0.01215 -1.27398 D48 -0.36238 0.00309 0.00000 0.02895 0.02900 -0.33338 D49 3.03053 -0.01037 0.00000 0.01635 0.01612 3.04665 D50 -3.01982 0.01926 0.00000 -0.00234 -0.00211 -3.02193 D51 0.37309 0.00580 0.00000 -0.01495 -0.01499 0.35810 D52 -0.29042 0.01508 0.00000 0.05119 0.05059 -0.23983 D53 2.85458 0.01578 0.00000 0.03636 0.03587 2.89046 D54 -3.12934 -0.01573 0.00000 -0.03848 -0.03834 3.11550 D55 0.01567 -0.01504 0.00000 -0.05331 -0.05306 -0.03739 D56 0.00247 -0.00507 0.00000 -0.01292 -0.01313 -0.01066 D57 3.14142 -0.00561 0.00000 -0.00140 -0.00169 3.13973 D58 0.25674 -0.00398 0.00000 -0.02176 -0.02128 0.23546 D59 -3.11765 0.00996 0.00000 -0.00332 -0.00290 -3.12055 Item Value Threshold Converged? Maximum Force 0.445101 0.000450 NO RMS Force 0.044759 0.000300 NO Maximum Displacement 0.178629 0.001800 NO RMS Displacement 0.036373 0.001200 NO Predicted change in Energy=-7.583681D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466289 -0.958922 2.146152 2 6 0 -0.524630 0.333743 2.619933 3 6 0 0.039635 1.185286 1.511061 4 6 0 1.143020 1.116482 0.940430 5 6 0 1.524679 -0.354261 0.796273 6 6 0 0.325114 -1.271650 0.962889 7 1 0 -0.047536 2.215079 1.919032 8 1 0 -1.117213 0.534426 3.517890 9 1 0 -1.060852 -1.757182 2.611888 10 1 0 0.623400 1.469668 0.000459 11 1 0 2.071269 1.731370 1.050601 12 1 0 2.005026 -0.507831 -0.205505 13 1 0 2.278363 -0.632458 1.579878 14 1 0 0.678940 -2.328385 0.988707 15 6 0 -1.140185 0.872780 -0.064887 16 6 0 -1.186410 -0.618059 -0.295373 17 6 0 -0.271094 -1.133204 -1.326500 18 8 0 0.201122 -0.026344 -2.063905 19 1 0 -1.746799 1.610793 0.447508 20 1 0 -1.723483 -1.252934 0.412575 21 6 0 -0.403078 1.103661 -1.523875 22 8 0 -0.138471 2.176252 -2.044534 23 8 0 0.149561 -2.229742 -1.656566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377989 0.000000 3 C 2.292800 1.507687 0.000000 4 C 2.889800 2.492883 1.244111 0.000000 5 C 2.480271 2.828206 2.255323 1.526280 0.000000 6 C 1.457474 2.458688 2.533481 2.524410 1.519315 7 H 3.209552 2.063567 1.111087 1.892617 3.214647 8 H 2.129661 1.094420 2.406092 3.477175 3.895710 9 H 1.098924 2.158603 3.328815 3.988580 3.456821 10 H 3.418987 3.077327 1.644254 1.130616 2.184569 11 H 3.857085 3.339888 2.153547 1.118870 2.171013 12 H 3.441101 3.884650 3.110628 2.166706 1.121551 13 H 2.821411 3.141978 2.884585 2.180983 1.122261 14 H 2.127595 3.346103 3.609356 3.476322 2.156264 15 C 2.949231 2.806729 1.993300 2.506607 3.057569 16 C 2.568230 3.137338 2.831686 3.156278 2.934500 17 C 3.482497 4.217884 3.677458 3.492818 2.887511 18 O 4.363452 4.753390 3.778161 3.349515 3.168588 19 H 3.335946 2.800712 2.122156 2.972940 3.832185 20 H 2.161543 2.971064 3.203151 3.756275 3.391960 21 C 4.210385 4.216479 3.068142 2.909190 3.350354 22 O 5.243914 5.030031 3.695401 3.416920 4.152078 23 O 4.056466 5.031345 4.659223 4.350698 3.380060 6 7 8 9 10 6 C 0.000000 7 H 3.634605 0.000000 8 H 3.445323 2.554437 0.000000 9 H 2.208131 4.157609 2.464850 0.000000 10 H 2.920628 2.164883 4.034444 4.479825 0.000000 11 H 3.474892 2.340402 4.205545 4.941436 1.807653 12 H 2.184186 4.017575 4.969743 4.347205 2.421118 13 H 2.145792 3.692330 4.080129 3.671567 3.106831 14 H 1.114697 4.694288 4.221211 2.447012 3.924912 15 C 2.793207 2.632790 3.598791 3.753414 1.863002 16 C 2.072465 3.771909 3.984217 3.124985 2.778766 17 C 2.369795 4.668453 5.192785 4.064968 3.055468 18 O 3.275307 4.577073 5.762717 5.143094 2.584177 19 H 3.587049 2.327669 3.313938 4.061813 2.416116 20 H 2.121307 4.135859 3.633896 2.351664 3.618047 21 C 3.515161 3.635282 5.123809 5.071649 1.873823 22 O 4.598644 3.964800 5.881674 6.164816 2.293841 23 O 2.794692 5.707906 6.001695 4.461851 4.081163 11 12 13 14 15 11 H 0.000000 12 H 2.568309 0.000000 13 H 2.431194 1.810480 0.000000 14 H 4.292321 2.549326 2.404955 0.000000 15 C 3.506412 3.437763 4.081356 3.829717 0.000000 16 C 4.236028 3.194604 3.939725 2.837888 1.509259 17 C 4.398074 2.613129 3.898398 2.773302 2.524076 18 O 4.035734 2.634302 4.237860 3.853069 2.569747 19 H 3.867286 4.357888 4.745142 4.657707 1.084063 20 H 4.869629 3.852140 4.214541 2.694468 2.255408 21 C 3.625512 3.183390 4.453933 4.388938 1.650842 22 O 3.828933 3.896268 5.183271 5.491855 2.573223 23 O 5.168377 2.917757 4.190189 2.699526 3.717867 16 17 18 19 20 16 C 0.000000 17 C 1.471870 0.000000 18 O 2.324452 1.411345 0.000000 19 H 2.415304 3.585294 3.575166 0.000000 20 H 1.092110 2.268953 3.367726 2.864035 0.000000 21 C 2.255470 2.249432 1.390540 2.439082 3.323680 22 O 3.459179 3.389050 2.228705 3.019394 4.506547 23 O 2.497036 1.219955 2.241327 4.772109 2.956990 21 22 23 21 C 0.000000 22 O 1.221292 0.000000 23 O 3.381507 4.432411 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.175836 0.845624 -0.529304 2 6 0 2.574288 -0.473044 -0.564026 3 6 0 1.435919 -1.244671 0.053894 4 6 0 0.901951 -1.114121 1.169979 5 6 0 0.851758 0.372079 1.513810 6 6 0 1.035229 1.246244 0.284789 7 1 0 1.782652 -2.298002 -0.015260 8 1 0 3.442165 -0.740288 -1.174867 9 1 0 2.668487 1.599934 -1.158545 10 1 0 -0.070918 -1.426837 0.686217 11 1 0 1.003945 -1.709381 2.111856 12 1 0 -0.125604 0.595237 2.016645 13 1 0 1.671068 0.625097 2.237814 14 1 0 1.130585 2.308826 0.607863 15 6 0 -0.153153 -0.874316 -1.091066 16 6 0 -0.300649 0.625482 -1.173016 17 6 0 -1.274483 1.222741 -0.244938 18 8 0 -2.059128 0.172676 0.278119 19 1 0 0.299305 -1.656216 -1.690322 20 1 0 0.426190 1.204451 -1.746779 21 6 0 -1.601071 -1.001950 -0.308427 22 8 0 -2.173431 -2.035694 0.000333 23 8 0 -1.530145 2.347114 0.153449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2726451 0.9003573 0.6835481 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9948688969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.001726 -0.005475 -0.007776 Ang= -1.11 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) = 0.180274947046 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0038 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 0.004134193 -0.001788340 0.019855127 2 6 0.008472510 -0.035374020 -0.069510979 3 6 -0.306201446 0.064048004 0.239434254 4 6 0.277337401 -0.061226233 -0.165746062 5 6 0.014266316 -0.019966086 -0.018243363 6 6 0.014039335 0.019407488 0.043683719 7 1 -0.025350342 0.021895547 -0.004031200 8 1 0.006125189 0.017001153 -0.006120993 9 1 0.003607667 -0.003594567 0.001813287 10 1 0.055494769 0.020602603 -0.036516995 11 1 -0.001674910 0.002941869 0.014041571 12 1 -0.000372676 -0.002803443 -0.000397896 13 1 -0.000025713 0.000191191 0.000390312 14 1 -0.014835973 -0.000978861 -0.021288043 15 6 0.029755370 -0.074146540 -0.060476322 16 6 0.032238530 0.013498724 0.080014140 17 6 -0.023288953 0.014316306 -0.014448283 18 8 -0.013851380 0.002984844 0.005865994 19 1 -0.021726326 -0.005019827 -0.020395631 20 1 -0.028428832 -0.005939770 -0.021865200 21 6 -0.001978967 0.038161334 0.045867251 22 8 -0.007235333 -0.001877052 -0.008280392 23 8 -0.000500427 -0.002334324 -0.003644296 ------------------------------------------------------------------- Cartesian Forces: Max 0.306201446 RMS 0.066525710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.338102393 RMS 0.034492345 Search for a saddle point. Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11523 -0.02690 -0.00852 -0.00240 -0.00015 Eigenvalues --- 0.00533 0.00786 0.01160 0.01210 0.01251 Eigenvalues --- 0.01928 0.02058 0.02520 0.03134 0.03171 Eigenvalues --- 0.03662 0.04189 0.04340 0.04796 0.05197 Eigenvalues --- 0.05853 0.06698 0.07222 0.08036 0.08502 Eigenvalues --- 0.09030 0.09642 0.09906 0.11002 0.12128 Eigenvalues --- 0.12680 0.13800 0.14360 0.16268 0.17126 Eigenvalues --- 0.18552 0.20554 0.23955 0.25046 0.28542 Eigenvalues --- 0.31092 0.31309 0.32208 0.33123 0.33972 Eigenvalues --- 0.34115 0.34365 0.35786 0.36202 0.36349 Eigenvalues --- 0.37899 0.38801 0.39333 0.39739 0.45865 Eigenvalues --- 0.48534 0.54219 0.63082 0.69290 1.16515 Eigenvalues --- 1.19076 1.85995 3.29088 Eigenvectors required to have negative eigenvalues: R16 A25 D41 D55 D45 1 -0.49013 0.40056 -0.28804 0.22328 -0.20756 D42 D54 R4 D5 A27 1 0.20568 0.19562 -0.15454 -0.13514 -0.12875 RFO step: Lambda0=8.342006383D-03 Lambda=-1.74575561D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.04578657 RMS(Int)= 0.00194177 Iteration 2 RMS(Cart)= 0.00335619 RMS(Int)= 0.00073233 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00073231 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60402 -0.00566 0.00000 0.01154 0.01190 2.61593 R2 2.75423 0.01626 0.00000 -0.03106 -0.03141 2.72281 R3 2.07666 0.00143 0.00000 0.00091 0.00091 2.07758 R4 2.84911 -0.05228 0.00000 -0.08820 -0.08750 2.76162 R5 2.06815 -0.00522 0.00000 -0.00120 -0.00120 2.06695 R6 2.35103 0.33810 0.00000 0.08964 0.09001 2.44104 R7 2.09965 0.02080 0.00000 -0.00281 -0.00281 2.09684 R8 2.88425 0.00765 0.00000 -0.00130 -0.00173 2.88252 R9 2.13655 0.01883 0.00000 0.01666 0.01666 2.15322 R10 2.11436 0.00161 0.00000 -0.00219 -0.00219 2.11217 R11 2.87109 0.01501 0.00000 -0.00994 -0.01051 2.86058 R12 2.11942 0.00058 0.00000 0.00080 0.00080 2.12023 R13 2.12077 0.00021 0.00000 0.00018 0.00018 2.12094 R14 2.10647 -0.00427 0.00000 -0.00273 -0.00273 2.10374 R15 3.52056 0.03958 0.00000 0.07325 0.07325 3.59382 R16 2.85209 -0.02890 0.00000 -0.05774 -0.05709 2.79499 R17 2.04858 -0.00090 0.00000 -0.00635 -0.00635 2.04223 R18 3.11964 -0.04685 0.00000 -0.15258 -0.15232 2.96732 R19 2.78143 -0.00432 0.00000 -0.00148 -0.00141 2.78002 R20 2.06379 0.00326 0.00000 -0.00110 -0.00110 2.06268 R21 2.66706 0.00541 0.00000 -0.00040 -0.00101 2.66605 R22 2.30538 0.00291 0.00000 0.00104 0.00104 2.30643 R23 2.62774 -0.00955 0.00000 0.00770 0.00727 2.63501 R24 2.30791 0.00031 0.00000 0.00385 0.00385 2.31175 A1 2.09833 0.01312 0.00000 -0.00424 -0.00389 2.09444 A2 2.10924 -0.00561 0.00000 -0.00542 -0.00563 2.10361 A3 2.07373 -0.00751 0.00000 0.00858 0.00825 2.08198 A4 1.83497 0.01569 0.00000 0.05226 0.05339 1.88836 A5 2.06808 0.01548 0.00000 -0.00980 -0.01087 2.05721 A6 2.34974 -0.03177 0.00000 -0.03200 -0.03289 2.31685 A7 2.26273 -0.04920 0.00000 -0.03913 -0.04057 2.22216 A8 1.79677 0.01263 0.00000 0.06867 0.06827 1.86504 A9 1.86424 0.03754 0.00000 0.05132 0.05079 1.91504 A10 1.89482 -0.01588 0.00000 0.03300 0.03306 1.92789 A11 1.52723 0.00761 0.00000 0.01967 0.02097 1.54819 A12 2.29192 -0.00060 0.00000 -0.04155 -0.04205 2.24988 A13 1.91497 0.00425 0.00000 -0.03833 -0.03868 1.87629 A14 1.90859 0.01202 0.00000 0.01165 0.01206 1.92065 A15 1.86657 -0.00630 0.00000 0.00567 0.00571 1.87228 A16 1.95418 0.00185 0.00000 -0.00351 -0.00486 1.94931 A17 1.90012 -0.00378 0.00000 -0.00314 -0.00235 1.89777 A18 1.91862 0.00448 0.00000 0.00641 0.00637 1.92499 A19 1.93203 0.00967 0.00000 0.00278 0.00261 1.93463 A20 1.87967 -0.01251 0.00000 -0.00241 -0.00142 1.87825 A21 1.87769 0.00027 0.00000 0.00014 -0.00004 1.87765 A22 1.96946 0.03321 0.00000 -0.00037 0.00042 1.96989 A23 1.93581 -0.00605 0.00000 0.00957 0.00966 1.94548 A24 1.90111 -0.01627 0.00000 0.00725 0.00720 1.90831 A25 1.94351 -0.01735 0.00000 0.08221 0.08221 2.02572 A26 1.92925 0.02045 0.00000 0.00559 0.00233 1.93159 A27 1.87027 0.00194 0.00000 -0.04698 -0.04860 1.82167 A28 1.11911 -0.00749 0.00000 0.02971 0.03002 1.14912 A29 2.38550 -0.02007 0.00000 -0.01453 -0.01783 2.36767 A30 1.58765 0.03750 0.00000 0.07776 0.07843 1.66608 A31 2.18019 -0.02450 0.00000 -0.01793 -0.01939 2.16080 A32 2.01935 -0.02539 0.00000 -0.04166 -0.04185 1.97749 A33 2.08323 0.02136 0.00000 0.03528 0.03424 2.11747 A34 2.16095 0.00872 0.00000 0.01971 0.01872 2.17967 A35 1.87508 0.00327 0.00000 -0.00155 -0.00214 1.87294 A36 2.37252 -0.00006 0.00000 0.00154 0.00180 2.37432 A37 2.03553 -0.00320 0.00000 -0.00009 0.00019 2.03572 A38 1.86401 0.00536 0.00000 0.00491 0.00333 1.86733 A39 2.00819 -0.01773 0.00000 -0.01761 -0.01757 1.99062 A40 2.20973 0.01397 0.00000 0.03397 0.03384 2.24358 A41 2.04203 0.00629 0.00000 -0.01215 -0.01220 2.02983 D1 0.23790 0.02099 0.00000 -0.01188 -0.01344 0.22447 D2 -3.12826 0.01373 0.00000 0.02166 0.02119 -3.10707 D3 -2.83696 0.02127 0.00000 0.00691 0.00577 -2.83119 D4 0.08006 0.01401 0.00000 0.04045 0.04040 0.12046 D5 0.52081 0.02350 0.00000 0.02123 0.02083 0.54164 D6 2.65936 0.02178 0.00000 0.03753 0.03787 2.69723 D7 -2.68616 0.02328 0.00000 0.00230 0.00134 -2.68482 D8 -0.54762 0.02156 0.00000 0.01860 0.01838 -0.52924 D9 -0.98051 0.02706 0.00000 0.09056 0.08983 -0.89068 D10 3.11812 -0.00382 0.00000 -0.03639 -0.03664 3.08149 D11 2.43969 0.02478 0.00000 0.04105 0.04050 2.48019 D12 0.25514 -0.00609 0.00000 -0.08590 -0.08596 0.16917 D13 0.64263 -0.01451 0.00000 -0.08574 -0.08572 0.55691 D14 2.56208 -0.00862 0.00000 -0.11706 -0.11638 2.44570 D15 -1.79259 -0.01035 0.00000 -0.10292 -0.10213 -1.89472 D16 2.80101 0.00548 0.00000 0.04896 0.04849 2.84949 D17 -1.56273 0.01137 0.00000 0.01764 0.01782 -1.54490 D18 0.36578 0.00964 0.00000 0.03179 0.03208 0.39786 D19 0.31372 -0.01382 0.00000 0.02522 0.02596 0.33968 D20 2.45565 -0.00297 0.00000 0.02421 0.02441 2.48006 D21 -1.77479 -0.00229 0.00000 0.02623 0.02664 -1.74815 D22 -1.32871 -0.01780 0.00000 0.00438 0.00510 -1.32361 D23 0.81321 -0.00696 0.00000 0.00337 0.00355 0.81676 D24 2.86596 -0.00628 0.00000 0.00538 0.00578 2.87174 D25 2.91233 -0.01962 0.00000 0.01285 0.01360 2.92593 D26 -1.22893 -0.00878 0.00000 0.01184 0.01205 -1.21688 D27 0.82381 -0.00810 0.00000 0.01386 0.01428 0.83809 D28 -0.55685 -0.00690 0.00000 -0.06458 -0.06439 -0.62124 D29 1.34276 -0.02073 0.00000 -0.02519 -0.02549 1.31727 D30 -2.87210 -0.00771 0.00000 -0.02880 -0.02868 -2.90079 D31 -0.84945 -0.00337 0.00000 -0.00409 -0.00319 -0.85264 D32 -3.00729 -0.00663 0.00000 -0.02147 -0.02136 -3.02865 D33 -2.97315 -0.00665 0.00000 0.00040 0.00134 -2.97181 D34 1.15219 -0.00991 0.00000 -0.01698 -0.01682 1.13537 D35 1.26176 -0.00495 0.00000 0.00012 0.00078 1.26255 D36 -0.89608 -0.00821 0.00000 -0.01726 -0.01738 -0.91346 D37 -1.22540 -0.00687 0.00000 0.07440 0.07421 -1.15119 D38 1.53646 -0.00869 0.00000 -0.02960 -0.02868 1.50778 D39 -2.63374 -0.03722 0.00000 -0.02967 -0.03041 -2.66415 D40 -0.77281 -0.01163 0.00000 -0.11266 -0.11224 -0.88505 D41 2.16516 0.01322 0.00000 -0.04245 -0.04223 2.12293 D42 2.91122 -0.02207 0.00000 0.04385 0.04402 2.95524 D43 -0.43400 0.00278 0.00000 0.11407 0.11403 -0.31997 D44 0.32015 -0.00782 0.00000 -0.04936 -0.04961 0.27053 D45 -3.02507 0.01703 0.00000 0.02086 0.02040 -3.00467 D46 1.62917 0.00889 0.00000 0.00509 0.00625 1.63542 D47 -1.27398 -0.00421 0.00000 -0.01369 -0.01299 -1.28697 D48 -0.33338 0.00391 0.00000 0.04449 0.04492 -0.28846 D49 3.04665 -0.00919 0.00000 0.02571 0.02568 3.07233 D50 -3.02193 0.01725 0.00000 -0.02802 -0.02795 -3.04988 D51 0.35810 0.00415 0.00000 -0.04680 -0.04718 0.31092 D52 -0.23983 0.01328 0.00000 0.05348 0.05245 -0.18739 D53 2.89046 0.01425 0.00000 0.04110 0.04036 2.93082 D54 3.11550 -0.01418 0.00000 -0.02177 -0.02212 3.09338 D55 -0.03739 -0.01321 0.00000 -0.03416 -0.03420 -0.07160 D56 -0.01066 -0.00396 0.00000 -0.00418 -0.00493 -0.01559 D57 3.13973 -0.00473 0.00000 0.00544 0.00443 -3.13903 D58 0.23546 -0.00367 0.00000 -0.03238 -0.03193 0.20354 D59 -3.12055 0.00962 0.00000 -0.00871 -0.00836 -3.12892 Item Value Threshold Converged? Maximum Force 0.338102 0.000450 NO RMS Force 0.034492 0.000300 NO Maximum Displacement 0.215930 0.001800 NO RMS Displacement 0.045733 0.001200 NO Predicted change in Energy=-6.585230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433065 -0.958631 2.166034 2 6 0 -0.491961 0.340628 2.640072 3 6 0 0.037388 1.227898 1.606540 4 6 0 1.159780 1.115050 0.977175 5 6 0 1.534445 -0.354611 0.814506 6 6 0 0.333279 -1.260158 0.983727 7 1 0 -0.078251 2.265298 1.982886 8 1 0 -1.056550 0.524656 3.558623 9 1 0 -1.031160 -1.752295 2.636222 10 1 0 0.628114 1.440760 0.023470 11 1 0 2.083221 1.737649 1.071537 12 1 0 2.003093 -0.497433 -0.194852 13 1 0 2.294136 -0.650349 1.585924 14 1 0 0.667884 -2.321898 0.974873 15 6 0 -1.165723 0.842595 -0.179152 16 6 0 -1.212264 -0.628542 -0.324659 17 6 0 -0.294301 -1.140870 -1.353767 18 8 0 0.187920 -0.029641 -2.076969 19 1 0 -1.756575 1.587522 0.334552 20 1 0 -1.781039 -1.249699 0.369664 21 6 0 -0.418131 1.103264 -1.535175 22 8 0 -0.126663 2.173278 -2.051553 23 8 0 0.130515 -2.235900 -1.685550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384289 0.000000 3 C 2.305487 1.461385 0.000000 4 C 2.872403 2.468442 1.291743 0.000000 5 C 2.462227 2.814670 2.317937 1.525366 0.000000 6 C 1.440851 2.446838 2.581835 2.514908 1.513754 7 H 3.248563 2.075429 1.109599 1.966531 3.290870 8 H 2.127952 1.093784 2.345608 3.453195 3.875118 9 H 1.099407 2.161267 3.329203 3.971691 3.443036 10 H 3.387294 3.051469 1.703049 1.139433 2.161141 11 H 3.847018 3.323181 2.175203 1.117710 2.178250 12 H 3.423646 3.868389 3.175811 2.164469 1.121977 13 H 2.805208 3.139363 2.936180 2.184943 1.122354 14 H 2.118832 3.347712 3.660271 3.471971 2.155659 15 C 3.046489 2.941759 2.187379 2.611376 3.116338 16 C 2.630525 3.201212 2.955931 3.218925 2.986159 17 C 3.527246 4.264347 3.805849 3.554830 2.943454 18 O 4.387678 4.780148 3.895164 3.403326 3.206144 19 H 3.404247 2.910225 2.228359 3.023461 3.851369 20 H 2.264663 3.057060 3.312857 3.822241 3.462875 21 C 4.236813 4.244968 3.177012 2.966790 3.385107 22 O 5.262203 5.050089 3.781838 3.456584 4.166989 23 O 4.096795 5.073162 4.779583 4.402085 3.429365 6 7 8 9 10 6 C 0.000000 7 H 3.687346 0.000000 8 H 3.427430 2.543590 0.000000 9 H 2.198780 4.180424 2.456822 0.000000 10 H 2.881663 2.240117 4.021771 4.446939 0.000000 11 H 3.472298 2.404356 4.185105 4.932273 1.817669 12 H 2.181530 4.087446 4.949207 4.335475 2.386383 13 H 2.139969 3.779788 4.061930 3.657185 3.096712 14 H 1.113252 4.755542 4.213349 2.443620 3.881282 15 C 2.832113 2.807328 3.752861 3.831174 1.901765 16 C 2.121207 3.871055 4.053886 3.172135 2.791093 17 C 2.423213 4.773040 5.242764 4.103269 3.067971 18 O 3.301993 4.671190 5.797917 5.164093 2.601480 19 H 3.591406 2.448093 3.466172 4.120472 2.409368 20 H 2.201709 4.225776 3.720575 2.439714 3.628008 21 C 3.534862 3.720564 5.166154 5.092207 1.907330 22 O 4.605753 4.035780 5.920872 6.180896 2.326370 23 O 2.849249 5.810490 6.044100 4.501230 4.084872 11 12 13 14 15 11 H 0.000000 12 H 2.570166 0.000000 13 H 2.451860 1.810871 0.000000 14 H 4.300285 2.545528 2.410841 0.000000 15 C 3.594577 3.440540 4.161130 3.835089 0.000000 16 C 4.290507 3.220646 3.993200 2.844503 1.479048 17 C 4.452031 2.652379 3.947455 2.782659 2.464392 18 O 4.077815 2.656322 4.270622 3.846888 2.488946 19 H 3.912763 4.331559 4.793981 4.644521 1.080701 20 H 4.934509 3.899261 4.294830 2.741006 2.248891 21 C 3.667991 3.197033 4.491416 4.383093 1.570236 22 O 3.850592 3.887917 5.202344 5.476967 2.521161 23 O 5.215715 2.958208 4.230575 2.715513 3.664232 16 17 18 19 20 16 C 0.000000 17 C 1.471122 0.000000 18 O 2.321591 1.410811 0.000000 19 H 2.375241 3.526015 3.494526 0.000000 20 H 1.091525 2.278695 3.369177 2.837544 0.000000 21 C 2.257243 2.254856 1.394386 2.349855 3.319995 22 O 3.465673 3.390956 2.225412 2.948427 4.507331 23 O 2.497735 1.220508 2.241446 4.718100 2.974985 21 22 23 21 C 0.000000 22 O 1.223328 0.000000 23 O 3.387276 4.431810 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169380 0.897851 -0.530187 2 6 0 2.595975 -0.417876 -0.586188 3 6 0 1.559633 -1.259300 0.008496 4 6 0 0.988876 -1.104809 1.156959 5 6 0 0.893976 0.376029 1.510306 6 6 0 1.035949 1.253684 0.285147 7 1 0 1.894818 -2.310994 -0.104639 8 1 0 3.479721 -0.643587 -1.189851 9 1 0 2.636896 1.664012 -1.165105 10 1 0 0.000377 -1.406720 0.677349 11 1 0 1.106282 -1.713788 2.086818 12 1 0 -0.086403 0.562001 2.023243 13 1 0 1.710405 0.658351 2.226836 14 1 0 1.078927 2.320874 0.599135 15 6 0 -0.267588 -0.833881 -1.116184 16 6 0 -0.365467 0.640350 -1.184334 17 6 0 -1.331596 1.204219 -0.228904 18 8 0 -2.067947 0.127429 0.308402 19 1 0 0.191835 -1.606522 -1.716075 20 1 0 0.321387 1.226901 -1.797209 21 6 0 -1.594292 -1.034139 -0.300468 22 8 0 -2.131915 -2.080293 0.035767 23 8 0 -1.605552 2.317452 0.189784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2647587 0.8778956 0.6706740 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 472.8148876547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.004409 -0.009297 -0.010910 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114580001470 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0024 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 0.006971829 -0.014261246 -0.001077722 2 6 0.003814962 -0.014624109 -0.057775182 3 6 -0.192056530 0.053873653 0.213592202 4 6 0.177353603 -0.053812715 -0.140508028 5 6 0.007607717 -0.010954827 -0.015921466 6 6 0.020292368 0.008949544 0.056764307 7 1 -0.020544143 0.015906999 -0.007202396 8 1 0.001371535 0.015568499 -0.005292747 9 1 0.002297417 -0.002694932 0.001092125 10 1 0.049176847 0.016828188 -0.024177938 11 1 -0.002895823 0.002805666 0.013575272 12 1 -0.000363666 -0.002333067 -0.000264210 13 1 0.000227696 0.000302762 0.000342211 14 1 -0.014401691 -0.001043602 -0.020780389 15 6 0.008595849 -0.081505782 -0.063183184 16 6 0.014719232 0.035974919 0.065750309 17 6 -0.013856332 0.008202204 -0.012155530 18 8 -0.010134771 -0.000626353 0.000840973 19 1 -0.013321773 -0.003996834 -0.009776459 20 1 -0.019018855 -0.004931404 -0.017306246 21 6 0.001607264 0.033970463 0.034095760 22 8 -0.005956752 -0.001411003 -0.007987601 23 8 -0.001485982 -0.000187024 -0.002644061 ------------------------------------------------------------------- Cartesian Forces: Max 0.213592202 RMS 0.050082735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.237705890 RMS 0.025487978 Search for a saddle point. Step number 6 out of a maximum of 134 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 --- -0.17540 -0.02089 -0.00722 -0.00093 0.00497 Eigenvalues --- 0.00695 0.01068 0.01203 0.01243 0.01792 Eigenvalues --- 0.02047 0.02237 0.03080 0.03140 0.03366 Eigenvalues --- 0.04072 0.04215 0.04737 0.04880 0.05493 Eigenvalues --- 0.05844 0.06606 0.07291 0.08167 0.08501 Eigenvalues --- 0.09009 0.09651 0.10030 0.10913 0.12142 Eigenvalues --- 0.12637 0.13794 0.14353 0.16511 0.17097 Eigenvalues --- 0.18536 0.20756 0.23987 0.25074 0.28409 Eigenvalues --- 0.31095 0.31236 0.32207 0.33186 0.33972 Eigenvalues --- 0.34134 0.34359 0.35780 0.36196 0.36326 Eigenvalues --- 0.37878 0.38783 0.39334 0.40047 0.45821 Eigenvalues --- 0.48551 0.54088 0.63102 0.69526 1.16514 Eigenvalues --- 1.19082 1.85022 3.28755 Eigenvectors required to have negative eigenvalues: R16 A25 D41 D42 R4 1 -0.47760 0.42739 -0.25382 0.21282 -0.19381 D14 D37 A27 D13 D9 1 -0.19135 0.16270 -0.15250 -0.14593 0.13924 RFO step: Lambda0=1.087359409D-02 Lambda=-1.26024469D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.05898562 RMS(Int)= 0.00234989 Iteration 2 RMS(Cart)= 0.00353728 RMS(Int)= 0.00095749 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00095745 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00095745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61593 0.01085 0.00000 -0.00196 -0.00157 2.61436 R2 2.72281 0.00142 0.00000 -0.02706 -0.02752 2.69529 R3 2.07758 0.00116 0.00000 0.00146 0.00146 2.07904 R4 2.76162 -0.04312 0.00000 -0.01292 -0.01226 2.74936 R5 2.06695 -0.00253 0.00000 -0.00066 -0.00066 2.06629 R6 2.44104 0.23771 0.00000 0.08648 0.08736 2.52840 R7 2.09684 0.01457 0.00000 0.00343 0.00343 2.10026 R8 2.88252 0.00708 0.00000 -0.00569 -0.00588 2.87664 R9 2.15322 0.02643 0.00000 0.00044 0.00044 2.15366 R10 2.11217 0.00032 0.00000 -0.00137 -0.00137 2.11080 R11 2.86058 0.00778 0.00000 -0.01781 -0.01895 2.84163 R12 2.12023 0.00038 0.00000 0.00092 0.00092 2.12115 R13 2.12094 0.00031 0.00000 0.00324 0.00324 2.12419 R14 2.10374 -0.00317 0.00000 -0.00668 -0.00668 2.09706 R15 3.59382 0.04253 0.00000 0.09270 0.09270 3.68652 R16 2.79499 -0.04253 0.00000 0.02329 0.02397 2.81897 R17 2.04223 -0.00012 0.00000 0.01118 0.01118 2.05341 R18 2.96732 -0.02872 0.00000 -0.13706 -0.13662 2.83070 R19 2.78002 0.00135 0.00000 -0.01639 -0.01622 2.76380 R20 2.06268 0.00171 0.00000 -0.00559 -0.00559 2.05709 R21 2.66605 0.00326 0.00000 0.00932 0.00857 2.67461 R22 2.30643 0.00037 0.00000 0.00167 0.00167 2.30809 R23 2.63501 -0.00568 0.00000 0.00268 0.00207 2.63708 R24 2.31175 0.00072 0.00000 0.00242 0.00242 2.31418 A1 2.09444 0.00948 0.00000 -0.00934 -0.00877 2.08567 A2 2.10361 -0.00412 0.00000 0.00338 0.00315 2.10676 A3 2.08198 -0.00532 0.00000 0.00542 0.00499 2.08697 A4 1.88836 0.01593 0.00000 0.04937 0.04998 1.93834 A5 2.05721 0.01191 0.00000 0.03662 0.03421 2.09141 A6 2.31685 -0.02769 0.00000 -0.09992 -0.10025 2.21660 A7 2.22216 -0.03247 0.00000 -0.06855 -0.06827 2.15389 A8 1.86504 0.01084 0.00000 0.02204 0.02257 1.88761 A9 1.91504 0.02936 0.00000 0.02949 0.02867 1.94371 A10 1.92789 -0.01213 0.00000 0.02267 0.02304 1.95093 A11 1.54819 0.01373 0.00000 0.01127 0.01060 1.55879 A12 2.24988 -0.00362 0.00000 -0.03047 -0.03097 2.21891 A13 1.87629 0.01009 0.00000 0.03737 0.03725 1.91354 A14 1.92065 0.00792 0.00000 -0.00517 -0.00548 1.91517 A15 1.87228 -0.01149 0.00000 -0.02151 -0.02141 1.85087 A16 1.94931 0.00415 0.00000 0.01255 0.01186 1.96118 A17 1.89777 -0.00300 0.00000 -0.00238 -0.00196 1.89581 A18 1.92499 0.00200 0.00000 -0.00061 -0.00070 1.92429 A19 1.93463 0.00753 0.00000 0.00637 0.00620 1.94083 A20 1.87825 -0.01131 0.00000 -0.01821 -0.01764 1.86061 A21 1.87765 0.00055 0.00000 0.00187 0.00179 1.87944 A22 1.96989 0.02474 0.00000 0.00857 0.00870 1.97858 A23 1.94548 -0.00282 0.00000 0.02482 0.02412 1.96959 A24 1.90831 -0.00790 0.00000 0.02516 0.02460 1.93292 A25 2.02572 0.02907 0.00000 -0.06879 -0.06879 1.95693 A26 1.93159 0.02071 0.00000 0.00922 0.00970 1.94129 A27 1.82167 -0.00282 0.00000 0.09530 0.09581 1.91748 A28 1.14912 -0.00449 0.00000 -0.02173 -0.02090 1.12822 A29 2.36767 -0.01745 0.00000 -0.05951 -0.06267 2.30500 A30 1.66608 0.03195 0.00000 0.04809 0.04711 1.71320 A31 2.16080 -0.01854 0.00000 -0.04026 -0.04338 2.11743 A32 1.97749 -0.01733 0.00000 -0.04595 -0.04499 1.93250 A33 2.11747 0.01555 0.00000 0.03043 0.02938 2.14684 A34 2.17967 0.00407 0.00000 0.00872 0.00741 2.18708 A35 1.87294 0.00333 0.00000 -0.00757 -0.00753 1.86541 A36 2.37432 -0.00051 0.00000 0.01646 0.01628 2.39060 A37 2.03572 -0.00278 0.00000 -0.00839 -0.00856 2.02716 A38 1.86733 -0.00064 0.00000 0.00853 0.00767 1.87500 A39 1.99062 -0.01543 0.00000 -0.01196 -0.01155 1.97907 A40 2.24358 0.01270 0.00000 0.02275 0.02234 2.26591 A41 2.02983 0.00482 0.00000 -0.00455 -0.00503 2.02480 D1 0.22447 0.01307 0.00000 0.00729 0.00697 0.23144 D2 -3.10707 0.01014 0.00000 -0.06835 -0.07154 3.10458 D3 -2.83119 0.01285 0.00000 0.01428 0.01482 -2.81637 D4 0.12046 0.00993 0.00000 -0.06137 -0.06368 0.05678 D5 0.54164 0.01120 0.00000 0.00594 0.00539 0.54703 D6 2.69723 0.01718 0.00000 0.06460 0.06510 2.76232 D7 -2.68482 0.01146 0.00000 -0.00105 -0.00246 -2.68728 D8 -0.52924 0.01744 0.00000 0.05761 0.05725 -0.47198 D9 -0.89068 0.02694 0.00000 0.03457 0.03419 -0.85649 D10 3.08149 -0.00051 0.00000 0.03217 0.03268 3.11417 D11 2.48019 0.02305 0.00000 0.10032 0.09717 2.57736 D12 0.16917 -0.00440 0.00000 0.09793 0.09567 0.26484 D13 0.55691 -0.01924 0.00000 -0.02344 -0.02372 0.53319 D14 2.44570 -0.00433 0.00000 0.02321 0.02348 2.46918 D15 -1.89472 -0.00875 0.00000 -0.00432 -0.00404 -1.89877 D16 2.84949 0.00102 0.00000 -0.02538 -0.02629 2.82321 D17 -1.54490 0.01593 0.00000 0.02127 0.02092 -1.52398 D18 0.39786 0.01152 0.00000 -0.00625 -0.00661 0.39125 D19 0.33968 -0.00613 0.00000 -0.02264 -0.02165 0.31803 D20 2.48006 0.00402 0.00000 -0.00800 -0.00727 2.47279 D21 -1.74815 0.00406 0.00000 -0.00750 -0.00668 -1.75483 D22 -1.32361 -0.02137 0.00000 -0.05837 -0.05837 -1.38198 D23 0.81676 -0.01122 0.00000 -0.04372 -0.04398 0.77278 D24 2.87174 -0.01119 0.00000 -0.04323 -0.04339 2.82835 D25 2.92593 -0.01762 0.00000 -0.05111 -0.05088 2.87505 D26 -1.21688 -0.00747 0.00000 -0.03646 -0.03650 -1.25338 D27 0.83809 -0.00743 0.00000 -0.03597 -0.03590 0.80219 D28 -0.62124 -0.00438 0.00000 0.03329 0.03265 -0.58859 D29 1.31727 -0.01165 0.00000 0.06450 0.06525 1.38252 D30 -2.90079 -0.00313 0.00000 0.06669 0.06659 -2.83420 D31 -0.85264 0.00164 0.00000 0.01046 0.01141 -0.84123 D32 -3.02865 -0.00649 0.00000 -0.04701 -0.04701 -3.07566 D33 -2.97181 -0.00263 0.00000 0.00041 0.00120 -2.97061 D34 1.13537 -0.01077 0.00000 -0.05707 -0.05722 1.07814 D35 1.26255 -0.00077 0.00000 0.00543 0.00610 1.26865 D36 -0.91346 -0.00890 0.00000 -0.05205 -0.05232 -0.96578 D37 -1.15119 -0.00468 0.00000 -0.02392 -0.02595 -1.17713 D38 1.50778 -0.01101 0.00000 0.01301 0.01624 1.52402 D39 -2.66415 -0.03043 0.00000 -0.06698 -0.06817 -2.73232 D40 -0.88505 -0.01095 0.00000 0.03769 0.03727 -0.84779 D41 2.12293 0.00700 0.00000 -0.01486 -0.01558 2.10735 D42 2.95524 -0.01519 0.00000 -0.09319 -0.09084 2.86439 D43 -0.31997 0.00276 0.00000 -0.14574 -0.14369 -0.46365 D44 0.27053 -0.00521 0.00000 0.03167 0.03172 0.30225 D45 -3.00467 0.01274 0.00000 -0.02089 -0.02112 -3.02579 D46 1.63542 0.01147 0.00000 -0.03248 -0.03230 1.60312 D47 -1.28697 -0.00041 0.00000 -0.06653 -0.06668 -1.35365 D48 -0.28846 0.00260 0.00000 -0.02268 -0.02276 -0.31122 D49 3.07233 -0.00928 0.00000 -0.05673 -0.05714 3.01519 D50 -3.04988 0.01288 0.00000 0.09237 0.09297 -2.95691 D51 0.31092 0.00101 0.00000 0.05833 0.05859 0.36951 D52 -0.18739 0.00848 0.00000 -0.02343 -0.02215 -0.20954 D53 2.93082 0.01029 0.00000 0.00503 0.00567 2.93649 D54 3.09338 -0.01116 0.00000 0.02960 0.03035 3.12373 D55 -0.07160 -0.00935 0.00000 0.05806 0.05818 -0.01342 D56 -0.01559 -0.00328 0.00000 0.01857 0.01863 0.00304 D57 -3.13903 -0.00470 0.00000 -0.00391 -0.00290 3.14125 D58 0.20354 -0.00372 0.00000 0.00395 0.00396 0.20749 D59 -3.12892 0.00808 0.00000 0.03742 0.03713 -3.09179 Item Value Threshold Converged? Maximum Force 0.237706 0.000450 NO RMS Force 0.025488 0.000300 NO Maximum Displacement 0.242107 0.001800 NO RMS Displacement 0.060156 0.001200 NO Predicted change in Energy=-4.699189D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392159 -0.991332 2.162876 2 6 0 -0.497298 0.324278 2.577692 3 6 0 0.004696 1.234969 1.560163 4 6 0 1.186795 1.081384 0.952527 5 6 0 1.578287 -0.385446 0.841190 6 6 0 0.403511 -1.306555 1.021895 7 1 0 -0.128520 2.274599 1.929835 8 1 0 -1.133455 0.576483 3.430505 9 1 0 -0.983277 -1.782322 2.647965 10 1 0 0.713676 1.426793 -0.025068 11 1 0 2.102107 1.706566 1.090395 12 1 0 2.073854 -0.549729 -0.152465 13 1 0 2.321341 -0.651706 1.641509 14 1 0 0.729124 -2.367266 1.003343 15 6 0 -1.148815 0.866933 -0.178000 16 6 0 -1.258288 -0.614935 -0.309727 17 6 0 -0.337282 -1.113206 -1.330750 18 8 0 0.141272 0.015216 -2.038456 19 1 0 -1.795908 1.606372 0.285939 20 1 0 -1.810673 -1.233699 0.395240 21 6 0 -0.453895 1.144939 -1.475545 22 8 0 -0.187945 2.214480 -2.009421 23 8 0 0.086939 -2.198249 -1.697513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383458 0.000000 3 C 2.340337 1.454896 0.000000 4 C 2.873011 2.459785 1.337971 0.000000 5 C 2.448798 2.797714 2.370413 1.522252 0.000000 6 C 1.426287 2.427258 2.628333 2.514080 1.503728 7 H 3.284832 2.087934 1.111411 2.027054 3.342780 8 H 2.148127 1.093432 2.286301 3.432035 3.870841 9 H 1.100180 2.163071 3.356106 3.972975 3.431809 10 H 3.443443 3.075119 1.747113 1.139667 2.186816 11 H 3.827562 3.298436 2.200504 1.116985 2.170945 12 H 3.411310 3.850775 3.224850 2.160650 1.122464 13 H 2.783928 3.126294 2.988813 2.183000 1.124070 14 H 2.120138 3.350686 3.716308 3.479257 2.162171 15 C 3.083079 2.883190 2.118313 2.603681 3.169272 16 C 2.646814 3.130242 2.917835 3.232525 3.069762 17 C 3.496182 4.167480 3.740087 3.514597 2.986028 18 O 4.353031 4.670344 3.802171 3.343024 3.243132 19 H 3.498782 2.929554 2.236909 3.101044 3.957377 20 H 2.279355 2.985857 3.278251 3.828184 3.521854 21 C 4.219665 4.135710 3.071470 2.931115 3.440799 22 O 5.265643 4.970932 3.706545 3.456436 4.243250 23 O 4.072934 4.998185 4.733519 4.357567 3.457656 6 7 8 9 10 6 C 0.000000 7 H 3.732570 0.000000 8 H 3.421915 2.479013 0.000000 9 H 2.189438 4.207723 2.489756 0.000000 10 H 2.943387 2.291225 4.009477 4.508123 0.000000 11 H 3.459598 2.450105 4.149948 4.911004 1.802850 12 H 2.177603 4.142855 4.938913 4.325245 2.402697 13 H 2.119156 3.827298 4.079776 3.634797 3.111627 14 H 1.109719 4.810494 4.245701 2.445252 3.930999 15 C 2.928056 2.732305 3.620208 3.877116 1.950822 16 C 2.239003 3.826411 3.927391 3.191608 2.852775 17 C 2.474085 4.706615 5.114538 4.085976 3.043175 18 O 3.343889 4.574377 5.643535 5.143762 2.524664 19 H 3.723469 2.434975 3.374583 4.209843 2.535150 20 H 2.302306 4.182436 3.598363 2.461775 3.691505 21 C 3.603079 3.602584 4.985406 5.084529 1.883228 22 O 4.683629 3.940162 5.759324 6.188555 2.317548 23 O 2.879326 5.762850 5.956935 4.494612 4.041139 11 12 13 14 15 11 H 0.000000 12 H 2.576114 0.000000 13 H 2.431715 1.813833 0.000000 14 H 4.299857 2.539219 2.426017 0.000000 15 C 3.589192 3.520395 4.202245 3.922023 0.000000 16 C 4.317634 3.336489 4.077060 2.957131 1.491733 17 C 4.445635 2.742160 4.014422 2.856200 2.430714 18 O 4.061434 2.758804 4.328929 3.908239 2.418892 19 H 3.981420 4.451520 4.887558 4.762379 1.086618 20 H 4.943505 3.982128 4.354933 2.846986 2.275810 21 C 3.665053 3.318427 4.543775 4.458700 1.497940 22 O 3.887309 4.025527 5.276440 5.559690 2.468452 23 O 5.203932 3.008758 4.305046 2.781293 3.637492 16 17 18 19 20 16 C 0.000000 17 C 1.462537 0.000000 18 O 2.311787 1.415343 0.000000 19 H 2.361791 3.483874 3.418662 0.000000 20 H 1.088566 2.272541 3.360469 2.842211 0.000000 21 C 2.259057 2.265786 1.395481 2.262022 3.316414 22 O 3.469896 3.399469 2.223957 2.867754 4.506170 23 O 2.498493 1.221391 2.240228 4.685545 2.985113 21 22 23 21 C 0.000000 22 O 1.224610 0.000000 23 O 3.393918 4.432270 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197315 0.806420 -0.559852 2 6 0 2.485092 -0.544432 -0.639477 3 6 0 1.433018 -1.340139 -0.025706 4 6 0 0.934427 -1.089864 1.190409 5 6 0 0.983493 0.393996 1.526569 6 6 0 1.153468 1.252440 0.303713 7 1 0 1.698140 -2.413218 -0.141666 8 1 0 3.260638 -0.895794 -1.325528 9 1 0 2.703176 1.528372 -1.218097 10 1 0 -0.103438 -1.361314 0.805713 11 1 0 1.086892 -1.692070 2.118718 12 1 0 0.049462 0.665699 2.086648 13 1 0 1.859173 0.612435 2.196646 14 1 0 1.253765 2.321329 0.584591 15 6 0 -0.349785 -0.856420 -1.062468 16 6 0 -0.358337 0.626452 -1.224593 17 6 0 -1.257224 1.248162 -0.252743 18 8 0 -2.022629 0.206690 0.324050 19 1 0 -0.004257 -1.657614 -1.710108 20 1 0 0.353686 1.158336 -1.853162 21 6 0 -1.609229 -0.990091 -0.262620 22 8 0 -2.213230 -1.996371 0.087028 23 8 0 -1.492974 2.376518 0.151030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2471125 0.8892685 0.6787820 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 472.9050653599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999635 0.010513 -0.008624 0.023332 Ang= 3.09 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) = 0.740985626238E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 1.0016 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 0.004487839 -0.012544345 -0.000983897 2 6 -0.005013988 -0.001099627 -0.049992339 3 6 -0.128510912 0.035550830 0.162966584 4 6 0.121129269 -0.039408689 -0.102532421 5 6 0.005515331 -0.005032805 -0.015409882 6 6 0.014433465 0.008038981 0.049599995 7 1 -0.016569200 0.010652740 -0.010514632 8 1 0.002019715 0.008745102 -0.001685535 9 1 0.002087805 -0.001689139 0.001505491 10 1 0.050358056 0.010173029 -0.018702980 11 1 -0.003733414 0.002793384 0.014160300 12 1 -0.000567500 -0.002124811 -0.000140092 13 1 0.001056487 0.000945250 -0.000184090 14 1 -0.013364555 -0.002016860 -0.021108035 15 6 -0.024488951 -0.085700457 -0.023368272 16 6 0.021216435 0.045033727 0.061175637 17 6 -0.009502905 0.006378372 -0.013997662 18 8 -0.004517939 -0.004103376 -0.004818308 19 1 -0.011462513 -0.005075863 -0.005797364 20 1 -0.015806692 -0.002901415 -0.013736155 21 6 0.017374871 0.032720302 0.004342055 22 8 -0.004512404 0.000396478 -0.009192170 23 8 -0.001628298 0.000269192 -0.001586229 ------------------------------------------------------------------- Cartesian Forces: Max 0.162966584 RMS 0.037779184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168105415 RMS 0.018457826 Search for a saddle point. Step number 7 out of a maximum of 134 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 --- -0.17145 -0.02184 -0.01188 0.00338 0.00554 Eigenvalues --- 0.00720 0.01023 0.01210 0.01329 0.02004 Eigenvalues --- 0.02124 0.02222 0.03077 0.03259 0.03829 Eigenvalues --- 0.03960 0.04272 0.04713 0.05045 0.05690 Eigenvalues --- 0.06527 0.06887 0.07546 0.08497 0.08978 Eigenvalues --- 0.09205 0.09636 0.10061 0.11781 0.12242 Eigenvalues --- 0.12784 0.13778 0.14866 0.16554 0.17200 Eigenvalues --- 0.18539 0.21935 0.24141 0.25354 0.28543 Eigenvalues --- 0.31094 0.31934 0.32222 0.33193 0.34093 Eigenvalues --- 0.34226 0.34558 0.35762 0.36194 0.36334 Eigenvalues --- 0.37859 0.38774 0.39444 0.40028 0.45920 Eigenvalues --- 0.48511 0.54121 0.63351 0.69554 1.16536 Eigenvalues --- 1.19091 1.85026 3.29299 Eigenvectors required to have negative eigenvalues: R16 A25 D41 D42 R4 1 -0.45714 0.42918 -0.26570 0.20721 -0.19154 D14 D37 D13 D45 D55 1 -0.18274 0.17644 -0.15062 -0.14475 0.14452 RFO step: Lambda0=7.906356416D-03 Lambda=-1.03850124D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.04157089 RMS(Int)= 0.00172037 Iteration 2 RMS(Cart)= 0.00272140 RMS(Int)= 0.00064668 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00064667 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61436 0.00974 0.00000 -0.00190 -0.00166 2.61270 R2 2.69529 0.00136 0.00000 -0.01003 -0.01025 2.68504 R3 2.07904 0.00076 0.00000 0.00001 0.00001 2.07904 R4 2.74936 -0.03533 0.00000 -0.03299 -0.03264 2.71671 R5 2.06629 -0.00047 0.00000 0.00194 0.00194 2.06823 R6 2.52840 0.16811 0.00000 0.06212 0.06257 2.59097 R7 2.10026 0.00845 0.00000 -0.00313 -0.00313 2.09713 R8 2.87664 0.00189 0.00000 -0.01030 -0.01043 2.86621 R9 2.15366 0.01411 0.00000 -0.00901 -0.00901 2.14465 R10 2.11080 0.00025 0.00000 -0.00013 -0.00013 2.11066 R11 2.84163 0.00958 0.00000 -0.00293 -0.00357 2.83807 R12 2.12115 0.00018 0.00000 0.00002 0.00002 2.12116 R13 2.12419 0.00034 0.00000 0.00108 0.00108 2.12526 R14 2.09706 -0.00164 0.00000 -0.00284 -0.00284 2.09422 R15 3.68652 0.03609 0.00000 0.11784 0.11784 3.80436 R16 2.81897 -0.04911 0.00000 -0.07200 -0.07197 2.74699 R17 2.05341 0.00090 0.00000 0.00854 0.00854 2.06195 R18 2.83070 0.01124 0.00000 0.14832 0.14871 2.97940 R19 2.76380 0.00837 0.00000 0.01901 0.01885 2.78265 R20 2.05709 0.00077 0.00000 0.00510 0.00510 2.06219 R21 2.67461 0.00291 0.00000 -0.00193 -0.00221 2.67240 R22 2.30809 -0.00033 0.00000 -0.00040 -0.00040 2.30769 R23 2.63708 -0.00170 0.00000 0.00142 0.00140 2.63848 R24 2.31418 0.00337 0.00000 -0.00538 -0.00538 2.30880 A1 2.08567 0.00615 0.00000 -0.01189 -0.01159 2.07408 A2 2.10676 -0.00316 0.00000 -0.00008 -0.00026 2.10650 A3 2.08697 -0.00312 0.00000 0.01026 0.00990 2.09687 A4 1.93834 0.00912 0.00000 0.04126 0.04150 1.97984 A5 2.09141 0.00717 0.00000 0.02747 0.02569 2.11710 A6 2.21660 -0.01595 0.00000 -0.08633 -0.08653 2.13007 A7 2.15389 -0.01525 0.00000 -0.04090 -0.04098 2.11292 A8 1.88761 0.00894 0.00000 0.03882 0.03920 1.92681 A9 1.94371 0.01758 0.00000 0.02622 0.02596 1.96967 A10 1.95093 -0.00972 0.00000 0.02291 0.02315 1.97408 A11 1.55879 0.01462 0.00000 0.03223 0.03242 1.59121 A12 2.21891 -0.00677 0.00000 -0.04869 -0.04889 2.17002 A13 1.91354 -0.00252 0.00000 -0.00745 -0.00789 1.90565 A14 1.91517 0.01015 0.00000 0.01386 0.01370 1.92887 A15 1.85087 -0.00460 0.00000 -0.01054 -0.01017 1.84070 A16 1.96118 -0.00168 0.00000 -0.00544 -0.00604 1.95514 A17 1.89581 -0.00078 0.00000 -0.00117 -0.00083 1.89498 A18 1.92429 0.00242 0.00000 0.00701 0.00699 1.93129 A19 1.94083 0.00597 0.00000 0.00571 0.00565 1.94648 A20 1.86061 -0.00553 0.00000 -0.00402 -0.00358 1.85703 A21 1.87944 -0.00034 0.00000 -0.00185 -0.00193 1.87751 A22 1.97858 0.02089 0.00000 0.00258 0.00288 1.98146 A23 1.96959 -0.00160 0.00000 0.02092 0.02045 1.99004 A24 1.93292 -0.00584 0.00000 0.01790 0.01759 1.95051 A25 1.95693 -0.00253 0.00000 -0.07669 -0.07669 1.88023 A26 1.94129 0.00913 0.00000 -0.01982 -0.01982 1.92147 A27 1.91748 0.00218 0.00000 0.09084 0.09049 2.00797 A28 1.12822 -0.00169 0.00000 -0.02566 -0.02470 1.10352 A29 2.30500 -0.01317 0.00000 -0.03192 -0.03405 2.27094 A30 1.71320 0.02174 0.00000 0.01400 0.01309 1.72628 A31 2.11743 -0.01090 0.00000 -0.03168 -0.03288 2.08455 A32 1.93250 -0.00762 0.00000 0.00359 0.00331 1.93581 A33 2.14684 0.00872 0.00000 0.02934 0.02879 2.17563 A34 2.18708 0.00176 0.00000 -0.02187 -0.02289 2.16419 A35 1.86541 0.00741 0.00000 0.02851 0.02860 1.89402 A36 2.39060 -0.00330 0.00000 -0.02009 -0.02017 2.37043 A37 2.02716 -0.00411 0.00000 -0.00846 -0.00853 2.01864 A38 1.87500 -0.00505 0.00000 0.00186 0.00223 1.87723 A39 1.97907 -0.01374 0.00000 -0.03991 -0.03943 1.93964 A40 2.26591 0.01286 0.00000 0.02933 0.02866 2.29457 A41 2.02480 0.00244 0.00000 0.01778 0.01705 2.04185 D1 0.23144 0.00692 0.00000 -0.01398 -0.01426 0.21718 D2 3.10458 0.00544 0.00000 -0.09098 -0.09289 3.01170 D3 -2.81637 0.00859 0.00000 0.00650 0.00665 -2.80971 D4 0.05678 0.00712 0.00000 -0.07050 -0.07198 -0.01520 D5 0.54703 0.00813 0.00000 0.02658 0.02608 0.57311 D6 2.76232 0.01648 0.00000 0.07146 0.07173 2.83406 D7 -2.68728 0.00646 0.00000 0.00578 0.00475 -2.68253 D8 -0.47198 0.01481 0.00000 0.05067 0.05040 -0.42158 D9 -0.85649 0.01913 0.00000 0.03932 0.03929 -0.81720 D10 3.11417 -0.00354 0.00000 -0.00592 -0.00522 3.10896 D11 2.57736 0.01589 0.00000 0.09922 0.09702 2.67438 D12 0.26484 -0.00678 0.00000 0.05398 0.05251 0.31735 D13 0.53319 -0.01408 0.00000 -0.03244 -0.03269 0.50049 D14 2.46918 -0.01198 0.00000 -0.02369 -0.02310 2.44608 D15 -1.89877 -0.00793 0.00000 -0.02400 -0.02392 -1.92268 D16 2.82321 0.00514 0.00000 0.01771 0.01706 2.84026 D17 -1.52398 0.00723 0.00000 0.02647 0.02665 -1.49734 D18 0.39125 0.01129 0.00000 0.02616 0.02583 0.41709 D19 0.31803 -0.00256 0.00000 0.00277 0.00333 0.32135 D20 2.47279 0.00336 0.00000 0.00554 0.00587 2.47865 D21 -1.75483 0.00387 0.00000 0.00664 0.00707 -1.74776 D22 -1.38198 -0.01428 0.00000 -0.04047 -0.04028 -1.42226 D23 0.77278 -0.00837 0.00000 -0.03770 -0.03774 0.73504 D24 2.82835 -0.00785 0.00000 -0.03660 -0.03654 2.79181 D25 2.87505 -0.01310 0.00000 -0.03142 -0.03123 2.84382 D26 -1.25338 -0.00718 0.00000 -0.02865 -0.02869 -1.28207 D27 0.80219 -0.00667 0.00000 -0.02755 -0.02749 0.77470 D28 -0.58859 -0.00785 0.00000 -0.00105 -0.00119 -0.58978 D29 1.38252 -0.01302 0.00000 0.03477 0.03493 1.41744 D30 -2.83420 -0.00491 0.00000 0.04138 0.04137 -2.79283 D31 -0.84123 0.00256 0.00000 -0.00857 -0.00809 -0.84932 D32 -3.07566 -0.00744 0.00000 -0.05432 -0.05442 -3.13008 D33 -2.97061 0.00043 0.00000 -0.00733 -0.00680 -2.97741 D34 1.07814 -0.00957 0.00000 -0.05307 -0.05313 1.02501 D35 1.26865 0.00091 0.00000 -0.00580 -0.00538 1.26327 D36 -0.96578 -0.00909 0.00000 -0.05154 -0.05171 -1.01749 D37 -1.17713 -0.00031 0.00000 -0.05309 -0.05426 -1.23139 D38 1.52402 -0.00754 0.00000 0.00279 0.00508 1.52910 D39 -2.73232 -0.02080 0.00000 -0.06890 -0.07001 -2.80233 D40 -0.84779 -0.01293 0.00000 -0.00255 -0.00317 -0.85096 D41 2.10735 0.00280 0.00000 0.05538 0.05569 2.16304 D42 2.86439 -0.01121 0.00000 -0.11819 -0.11747 2.74692 D43 -0.46365 0.00452 0.00000 -0.06026 -0.05861 -0.52226 D44 0.30225 -0.00705 0.00000 -0.02469 -0.02488 0.27738 D45 -3.02579 0.00868 0.00000 0.03324 0.03398 -2.99181 D46 1.60312 0.00491 0.00000 -0.00983 -0.00977 1.59335 D47 -1.35365 -0.00546 0.00000 -0.05957 -0.05978 -1.41343 D48 -0.31122 0.00460 0.00000 0.01799 0.01818 -0.29304 D49 3.01519 -0.00577 0.00000 -0.03175 -0.03183 2.98336 D50 -2.95691 0.01089 0.00000 0.10045 0.10069 -2.85622 D51 0.36951 0.00052 0.00000 0.05070 0.05068 0.42018 D52 -0.20954 0.00696 0.00000 0.01867 0.01915 -0.19039 D53 2.93649 0.00843 0.00000 0.03136 0.03110 2.96759 D54 3.12373 -0.01007 0.00000 -0.04763 -0.04593 3.07780 D55 -0.01342 -0.00861 0.00000 -0.03493 -0.03399 -0.04741 D56 0.00304 -0.00373 0.00000 -0.01664 -0.01618 -0.01314 D57 3.14125 -0.00485 0.00000 -0.02635 -0.02547 3.11578 D58 0.20749 -0.00587 0.00000 -0.01096 -0.01085 0.19664 D59 -3.09179 0.00446 0.00000 0.03386 0.03358 -3.05821 Item Value Threshold Converged? Maximum Force 0.168105 0.000450 NO RMS Force 0.018458 0.000300 NO Maximum Displacement 0.157331 0.001800 NO RMS Displacement 0.042175 0.001200 NO Predicted change in Energy=-4.142944D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382534 -0.988725 2.168966 2 6 0 -0.491070 0.334171 2.555868 3 6 0 -0.000472 1.259916 1.571456 4 6 0 1.208416 1.062705 0.955367 5 6 0 1.592539 -0.401005 0.852971 6 6 0 0.408895 -1.307730 1.032863 7 1 0 -0.142125 2.304505 1.918334 8 1 0 -1.182345 0.640268 3.347249 9 1 0 -0.982223 -1.768798 2.661168 10 1 0 0.784068 1.407389 -0.039175 11 1 0 2.113659 1.693843 1.127694 12 1 0 2.094580 -0.570532 -0.136553 13 1 0 2.328032 -0.675396 1.658313 14 1 0 0.696402 -2.376090 0.968932 15 6 0 -1.142750 0.829279 -0.116985 16 6 0 -1.225390 -0.614780 -0.261723 17 6 0 -0.339170 -1.086652 -1.338871 18 8 0 0.125378 0.036027 -2.062528 19 1 0 -1.854444 1.534399 0.315310 20 1 0 -1.768705 -1.276178 0.415195 21 6 0 -0.448374 1.172952 -1.490119 22 8 0 -0.231936 2.241109 -2.042303 23 8 0 0.053658 -2.172109 -1.737300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382580 0.000000 3 C 2.357833 1.437622 0.000000 4 C 2.865713 2.445530 1.371083 0.000000 5 C 2.445030 2.789582 2.410926 1.516734 0.000000 6 C 1.420864 2.413570 2.655272 2.502839 1.501840 7 H 3.311492 2.100102 1.109755 2.072036 3.385829 8 H 2.163716 1.094459 2.221312 3.408121 3.873713 9 H 1.100183 2.162128 3.365176 3.965610 3.430719 10 H 3.460955 3.084157 1.797605 1.134897 2.172519 11 H 3.809383 3.266956 2.203354 1.116914 2.176104 12 H 3.409751 3.840991 3.264519 2.155236 1.122472 13 H 2.775988 3.126046 3.029011 2.183728 1.124641 14 H 2.128137 3.357674 3.750895 3.476731 2.171974 15 C 3.018052 2.795347 2.083526 2.594689 3.152177 16 C 2.599709 3.062443 2.894038 3.196667 3.037921 17 C 3.509471 4.148591 3.753811 3.504039 3.000963 18 O 4.383336 4.668885 3.836611 3.366710 3.292977 19 H 3.459583 2.884344 2.256204 3.164377 3.989556 20 H 2.253843 2.967837 3.300812 3.824318 3.500791 21 C 4.250422 4.132238 3.095387 2.955928 3.483208 22 O 5.309358 4.984650 3.751742 3.528353 4.323434 23 O 4.104823 5.000946 4.767556 4.364395 3.494920 6 7 8 9 10 6 C 0.000000 7 H 3.759777 0.000000 8 H 3.418059 2.427662 0.000000 9 H 2.190700 4.224851 2.512838 0.000000 10 H 2.943110 2.344033 3.990379 4.527670 0.000000 11 H 3.453209 2.467100 4.110971 4.891412 1.792052 12 H 2.180030 4.182254 4.933676 4.327794 2.374678 13 H 2.115212 3.879316 4.111718 3.627538 3.098916 14 H 1.108215 4.848965 4.276038 2.459725 3.916463 15 C 2.880376 2.705562 3.469613 3.807086 2.013180 16 C 2.197048 3.801097 3.821214 3.151852 2.859479 17 C 2.496718 4.706182 5.064871 4.108424 3.028385 18 O 3.386372 4.589642 5.598298 5.176628 2.531495 19 H 3.703416 2.468762 3.231694 4.144264 2.665247 20 H 2.263726 4.210283 3.551553 2.430148 3.731573 21 C 3.640623 3.604407 4.921646 5.115865 1.918102 22 O 4.739364 3.962162 5.702038 6.226147 2.395804 23 O 2.923551 5.782911 5.940523 4.536764 4.028640 11 12 13 14 15 11 H 0.000000 12 H 2.593469 0.000000 13 H 2.437376 1.813020 0.000000 14 H 4.312561 2.537132 2.455571 0.000000 15 C 3.591782 3.527061 4.178763 3.851764 0.000000 16 C 4.290626 3.322624 4.039433 2.882708 1.453646 17 C 4.453253 2.763166 4.033139 2.839192 2.410298 18 O 4.108423 2.820471 4.382063 3.915882 2.454085 19 H 4.053546 4.497745 4.917312 4.714442 1.091138 20 H 4.939781 3.965771 4.323140 2.755573 2.260085 21 C 3.699769 3.367268 4.586659 4.466894 1.576632 22 O 3.981231 4.117024 5.362275 5.589979 2.555326 23 O 5.234251 3.048409 4.352369 2.788981 3.614574 16 17 18 19 20 16 C 0.000000 17 C 1.472514 0.000000 18 O 2.343294 1.414176 0.000000 19 H 2.312498 3.449968 3.437867 0.000000 20 H 1.091263 2.270735 3.383570 2.813658 0.000000 21 C 2.304062 2.267292 1.396224 2.316733 3.372201 22 O 3.509062 3.402984 2.233935 2.947933 4.557659 23 O 2.497712 1.221179 2.233110 4.646748 2.959212 21 22 23 21 C 0.000000 22 O 1.221765 0.000000 23 O 3.391544 4.432954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210514 0.787137 -0.564279 2 6 0 2.456517 -0.571217 -0.640998 3 6 0 1.430858 -1.373372 -0.031632 4 6 0 0.939396 -1.068451 1.211492 5 6 0 1.012144 0.411890 1.533642 6 6 0 1.180496 1.249386 0.298416 7 1 0 1.661493 -2.452293 -0.151185 8 1 0 3.154218 -0.982021 -1.377404 9 1 0 2.724774 1.489848 -1.236690 10 1 0 -0.115748 -1.327327 0.883395 11 1 0 1.124067 -1.678234 2.128856 12 1 0 0.088929 0.699565 2.103605 13 1 0 1.898639 0.631989 2.189768 14 1 0 1.244906 2.329072 0.539807 15 6 0 -0.296664 -0.819318 -1.056216 16 6 0 -0.306577 0.627690 -1.194612 17 6 0 -1.255381 1.239640 -0.249316 18 8 0 -2.043751 0.214418 0.322773 19 1 0 0.004383 -1.591421 -1.766013 20 1 0 0.384017 1.195988 -1.819891 21 6 0 -1.634299 -0.995747 -0.240514 22 8 0 -2.267900 -1.993646 0.068450 23 8 0 -1.512312 2.374105 0.122508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2486411 0.8794794 0.6734704 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 472.0778612524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001959 0.000289 0.003016 Ang= 0.41 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) = 0.419297502795E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0009 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 0.002571826 -0.007005278 0.006144060 2 6 -0.016232425 -0.001053045 -0.035342056 3 6 -0.085632399 0.025245155 0.115440487 4 6 0.087720318 -0.024836045 -0.081377496 5 6 0.003758547 -0.004277218 -0.011848822 6 6 0.015768541 0.003824209 0.041288727 7 1 -0.013503720 0.007836275 -0.011163934 8 1 0.002921808 0.002711920 0.003060386 9 1 0.002461813 -0.001520527 0.001576859 10 1 0.043854637 0.008118084 -0.017535527 11 1 -0.002882076 0.001303653 0.013352207 12 1 -0.000761177 -0.002268742 -0.000152674 13 1 0.001131424 0.001303738 -0.000318943 14 1 -0.011932938 -0.000838457 -0.018886306 15 6 -0.006399737 -0.038263326 -0.048310494 16 6 0.029669965 0.021225533 0.043695230 17 6 -0.012303700 0.005023324 -0.010906846 18 8 -0.009073871 0.000512705 0.002342510 19 1 -0.006595797 -0.004625596 -0.007449632 20 1 -0.016830259 -0.001636433 -0.015083301 21 6 -0.001454446 0.013953667 0.033986046 22 8 -0.005690094 -0.004076154 -0.001729218 23 8 -0.000566240 -0.000657440 -0.000781263 ------------------------------------------------------------------- Cartesian Forces: Max 0.115440487 RMS 0.027683109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125163600 RMS 0.014063944 Search for a saddle point. Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17442 -0.01414 0.00140 0.00311 0.00682 Eigenvalues --- 0.00795 0.01060 0.01274 0.01376 0.02015 Eigenvalues --- 0.02180 0.02979 0.03208 0.03270 0.03873 Eigenvalues --- 0.04067 0.04281 0.04760 0.05118 0.05652 Eigenvalues --- 0.06488 0.07198 0.07503 0.08496 0.08954 Eigenvalues --- 0.09521 0.10019 0.10307 0.11803 0.12452 Eigenvalues --- 0.13521 0.13773 0.16362 0.16837 0.18206 Eigenvalues --- 0.19705 0.21793 0.24525 0.26553 0.28648 Eigenvalues --- 0.31142 0.32027 0.32223 0.33194 0.34102 Eigenvalues --- 0.34364 0.35052 0.35882 0.36187 0.36548 Eigenvalues --- 0.37839 0.38788 0.39407 0.40090 0.45883 Eigenvalues --- 0.48472 0.54583 0.63315 0.69533 1.16689 Eigenvalues --- 1.19102 1.84861 3.30199 Eigenvectors required to have negative eigenvalues: R16 A25 D41 D42 R4 1 -0.45416 0.42995 -0.26835 0.21497 -0.19258 D37 D14 D45 A27 D13 1 0.18464 -0.17738 -0.14893 -0.14683 -0.14652 RFO step: Lambda0=2.020430698D-03 Lambda=-7.25108906D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.06003246 RMS(Int)= 0.00291429 Iteration 2 RMS(Cart)= 0.00295516 RMS(Int)= 0.00170778 Iteration 3 RMS(Cart)= 0.00000831 RMS(Int)= 0.00170777 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00170777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61270 0.00480 0.00000 0.01467 0.01518 2.62788 R2 2.68504 0.00508 0.00000 0.00894 0.00853 2.69357 R3 2.07904 0.00044 0.00000 -0.00098 -0.00098 2.07807 R4 2.71671 -0.01439 0.00000 -0.04140 -0.04098 2.67573 R5 2.06823 0.00113 0.00000 0.00203 0.00203 2.07026 R6 2.59097 0.12516 0.00000 0.05972 0.06105 2.65202 R7 2.09713 0.00561 0.00000 0.00445 0.00445 2.10159 R8 2.86621 0.00303 0.00000 0.01462 0.01464 2.88085 R9 2.14465 0.01349 0.00000 -0.00111 -0.00111 2.14353 R10 2.11066 0.00046 0.00000 -0.00493 -0.00493 2.10573 R11 2.83807 0.00796 0.00000 0.01984 0.01810 2.85617 R12 2.12116 0.00014 0.00000 -0.00274 -0.00274 2.11843 R13 2.12526 0.00019 0.00000 -0.00074 -0.00074 2.12452 R14 2.09422 -0.00120 0.00000 -0.00122 -0.00122 2.09300 R15 3.80436 0.03061 0.00000 0.14646 0.14646 3.95081 R16 2.74699 -0.02483 0.00000 -0.04988 -0.04894 2.69806 R17 2.06195 -0.00164 0.00000 -0.00293 -0.00293 2.05902 R18 2.97940 -0.03290 0.00000 -0.13541 -0.13536 2.84404 R19 2.78265 -0.00202 0.00000 0.02144 0.02220 2.80484 R20 2.06219 0.00001 0.00000 0.00423 0.00423 2.06642 R21 2.67240 -0.00182 0.00000 -0.01390 -0.01453 2.65788 R22 2.30769 0.00066 0.00000 -0.00325 -0.00325 2.30445 R23 2.63848 -0.00481 0.00000 0.01327 0.01209 2.65057 R24 2.30880 -0.00379 0.00000 0.00060 0.00060 2.30941 A1 2.07408 0.00455 0.00000 -0.00366 -0.00279 2.07129 A2 2.10650 -0.00226 0.00000 0.01079 0.01047 2.11697 A3 2.09687 -0.00245 0.00000 -0.00616 -0.00684 2.09003 A4 1.97984 0.00638 0.00000 -0.02139 -0.02293 1.95691 A5 2.11710 0.00194 0.00000 0.05928 0.05206 2.16917 A6 2.13007 -0.00663 0.00000 -0.08464 -0.08564 2.04444 A7 2.11292 -0.00801 0.00000 0.05545 0.05512 2.16804 A8 1.92681 0.00528 0.00000 0.00556 0.00493 1.93174 A9 1.96967 0.01208 0.00000 -0.00462 -0.00755 1.96213 A10 1.97408 -0.01083 0.00000 -0.04229 -0.04076 1.93332 A11 1.59121 0.01227 0.00000 0.05977 0.05903 1.65024 A12 2.17002 -0.00356 0.00000 -0.01933 -0.02020 2.14982 A13 1.90565 0.00434 0.00000 -0.04133 -0.03998 1.86566 A14 1.92887 0.00742 0.00000 0.03622 0.03467 1.96354 A15 1.84070 -0.00708 0.00000 0.00920 0.00994 1.85064 A16 1.95514 0.00078 0.00000 0.00019 -0.00042 1.95472 A17 1.89498 -0.00129 0.00000 0.00146 0.00163 1.89662 A18 1.93129 0.00145 0.00000 0.00036 0.00048 1.93176 A19 1.94648 0.00486 0.00000 0.00707 0.00730 1.95378 A20 1.85703 -0.00583 0.00000 -0.00771 -0.00758 1.84945 A21 1.87751 0.00002 0.00000 -0.00155 -0.00161 1.87590 A22 1.98146 0.01696 0.00000 0.03059 0.03051 2.01197 A23 1.99004 -0.00168 0.00000 0.00325 0.00256 1.99260 A24 1.95051 -0.00450 0.00000 0.00449 0.00463 1.95514 A25 1.88023 0.01295 0.00000 -0.01111 -0.01111 1.86913 A26 1.92147 0.00878 0.00000 -0.00995 -0.01026 1.91120 A27 2.00797 0.00059 0.00000 0.03550 0.03572 2.04370 A28 1.10352 -0.00325 0.00000 0.00608 0.00767 1.11118 A29 2.27094 -0.00860 0.00000 -0.02899 -0.02901 2.24194 A30 1.72628 0.01710 0.00000 0.06248 0.06402 1.79031 A31 2.08455 -0.01109 0.00000 -0.04717 -0.04842 2.03613 A32 1.93581 -0.00742 0.00000 -0.03147 -0.03453 1.90128 A33 2.17563 0.00833 0.00000 0.06035 0.05366 2.22929 A34 2.16419 0.00094 0.00000 -0.00696 -0.01307 2.15112 A35 1.89402 -0.00224 0.00000 -0.00254 -0.00174 1.89228 A36 2.37043 0.00109 0.00000 -0.01300 -0.01349 2.35694 A37 2.01864 0.00115 0.00000 0.01581 0.01531 2.03394 A38 1.87723 -0.00104 0.00000 -0.00689 -0.00827 1.86897 A39 1.93964 -0.00417 0.00000 -0.00057 -0.00096 1.93868 A40 2.29457 0.00314 0.00000 0.02122 0.02099 2.31556 A41 2.04185 0.00194 0.00000 -0.01567 -0.01590 2.02594 D1 0.21718 0.00169 0.00000 0.02885 0.02863 0.24581 D2 3.01170 0.00539 0.00000 -0.12888 -0.13364 2.87805 D3 -2.80971 0.00341 0.00000 0.01961 0.02043 -2.78929 D4 -0.01520 0.00711 0.00000 -0.13812 -0.14184 -0.15704 D5 0.57311 0.00599 0.00000 -0.03912 -0.04000 0.53311 D6 2.83406 0.01385 0.00000 -0.00095 -0.00079 2.83327 D7 -2.68253 0.00429 0.00000 -0.02879 -0.03076 -2.71330 D8 -0.42158 0.01214 0.00000 0.00938 0.00845 -0.41314 D9 -0.81720 0.01617 0.00000 -0.01778 -0.01676 -0.83395 D10 3.10896 -0.00086 0.00000 -0.07972 -0.07821 3.03074 D11 2.67438 0.01049 0.00000 0.10889 0.10308 2.77746 D12 0.31735 -0.00654 0.00000 0.04695 0.04162 0.35897 D13 0.50049 -0.01158 0.00000 -0.00087 -0.00134 0.49915 D14 2.44608 -0.00313 0.00000 -0.02663 -0.02709 2.41899 D15 -1.92268 -0.00386 0.00000 0.02343 0.02241 -1.90028 D16 2.84026 0.00281 0.00000 0.06740 0.06667 2.90694 D17 -1.49734 0.01127 0.00000 0.04164 0.04092 -1.45641 D18 0.41709 0.01053 0.00000 0.09169 0.09042 0.50751 D19 0.32135 -0.00236 0.00000 0.00587 0.00651 0.32786 D20 2.47865 0.00342 0.00000 0.01601 0.01668 2.49534 D21 -1.74776 0.00351 0.00000 0.01522 0.01599 -1.73177 D22 -1.42226 -0.01421 0.00000 -0.02546 -0.02601 -1.44827 D23 0.73504 -0.00842 0.00000 -0.01532 -0.01584 0.71920 D24 2.79181 -0.00834 0.00000 -0.01611 -0.01653 2.77528 D25 2.84382 -0.01237 0.00000 -0.03300 -0.03338 2.81044 D26 -1.28207 -0.00658 0.00000 -0.02286 -0.02320 -1.30527 D27 0.77470 -0.00650 0.00000 -0.02365 -0.02389 0.75081 D28 -0.58978 -0.00326 0.00000 -0.01693 -0.01674 -0.60652 D29 1.41744 -0.00927 0.00000 -0.04651 -0.04603 1.37141 D30 -2.79283 -0.00226 0.00000 -0.01988 -0.02055 -2.81338 D31 -0.84932 0.00206 0.00000 0.01830 0.01870 -0.83062 D32 -3.13008 -0.00670 0.00000 -0.01796 -0.01826 3.13484 D33 -2.97741 -0.00033 0.00000 0.01117 0.01157 -2.96584 D34 1.02501 -0.00909 0.00000 -0.02509 -0.02539 0.99962 D35 1.26327 0.00052 0.00000 0.01385 0.01415 1.27742 D36 -1.01749 -0.00824 0.00000 -0.02242 -0.02281 -1.04030 D37 -1.23139 -0.00621 0.00000 0.02085 0.02151 -1.20989 D38 1.52910 -0.00667 0.00000 0.00552 0.00575 1.53485 D39 -2.80233 -0.02073 0.00000 -0.06001 -0.06089 -2.86322 D40 -0.85096 -0.00810 0.00000 -0.08836 -0.08897 -0.93992 D41 2.16304 0.00744 0.00000 0.09427 0.09645 2.25949 D42 2.74692 -0.01122 0.00000 -0.08971 -0.09032 2.65660 D43 -0.52226 0.00432 0.00000 0.09291 0.09509 -0.42717 D44 0.27738 -0.00591 0.00000 -0.06124 -0.06146 0.21592 D45 -2.99181 0.00963 0.00000 0.12138 0.12396 -2.86785 D46 1.59335 0.00582 0.00000 0.00576 0.00668 1.60003 D47 -1.41343 -0.00277 0.00000 -0.03950 -0.03948 -1.45291 D48 -0.29304 0.00419 0.00000 0.04686 0.04757 -0.24547 D49 2.98336 -0.00441 0.00000 0.00160 0.00142 2.98478 D50 -2.85622 0.00918 0.00000 0.06880 0.06975 -2.78647 D51 0.42018 0.00059 0.00000 0.02354 0.02360 0.44378 D52 -0.19039 0.00792 0.00000 0.06503 0.06360 -0.12679 D53 2.96759 0.00791 0.00000 0.04260 0.04010 3.00770 D54 3.07780 -0.00815 0.00000 -0.12205 -0.11768 2.96012 D55 -0.04741 -0.00816 0.00000 -0.14449 -0.14117 -0.18858 D56 -0.01314 -0.00235 0.00000 -0.01901 -0.01918 -0.03232 D57 3.11578 -0.00234 0.00000 -0.00193 -0.00090 3.11488 D58 0.19664 -0.00295 0.00000 -0.02212 -0.02195 0.17469 D59 -3.05821 0.00446 0.00000 0.01887 0.01877 -3.03944 Item Value Threshold Converged? Maximum Force 0.125164 0.000450 NO RMS Force 0.014064 0.000300 NO Maximum Displacement 0.230204 0.001800 NO RMS Displacement 0.060621 0.001200 NO Predicted change in Energy=-3.279635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412172 -0.955959 2.190234 2 6 0 -0.464168 0.367080 2.615289 3 6 0 0.046662 1.260157 1.642489 4 6 0 1.262484 1.078574 0.965508 5 6 0 1.597798 -0.403645 0.844540 6 6 0 0.382268 -1.277772 1.051374 7 1 0 -0.110208 2.315248 1.957082 8 1 0 -1.210317 0.762087 3.313444 9 1 0 -1.043970 -1.729163 2.650945 10 1 0 0.855238 1.407611 -0.040741 11 1 0 2.164198 1.705920 1.152648 12 1 0 2.077811 -0.582732 -0.152560 13 1 0 2.336653 -0.709378 1.634827 14 1 0 0.624089 -2.354472 0.956781 15 6 0 -1.130324 0.760799 -0.141361 16 6 0 -1.163398 -0.663190 -0.239492 17 6 0 -0.314837 -1.087139 -1.381086 18 8 0 0.097929 0.062164 -2.078894 19 1 0 -1.891236 1.430287 0.258639 20 1 0 -1.747120 -1.362250 0.365757 21 6 0 -0.492819 1.164317 -1.443584 22 8 0 -0.331482 2.247320 -1.986323 23 8 0 0.081014 -2.157293 -1.811385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390614 0.000000 3 C 2.328460 1.415936 0.000000 4 C 2.905813 2.491852 1.403388 0.000000 5 C 2.481113 2.825114 2.410598 1.524481 0.000000 6 C 1.425377 2.422358 2.627381 2.516847 1.511421 7 H 3.293378 2.086596 1.112112 2.096871 3.398149 8 H 2.202344 1.095532 2.149456 3.424575 3.916622 9 H 1.099667 2.175241 3.338038 4.005473 3.463962 10 H 3.488559 3.142934 1.873179 1.134307 2.148434 11 H 3.847060 3.292433 2.218695 1.114304 2.205902 12 H 3.439185 3.876182 3.277805 2.162122 1.121023 13 H 2.815195 3.156686 3.020462 2.190571 1.124248 14 H 2.133326 3.367758 3.724132 3.491909 2.183216 15 C 2.983176 2.863197 2.194716 2.655499 3.125793 16 C 2.560005 3.114507 2.950485 3.220353 2.977699 17 C 3.575054 4.255357 3.844800 3.561567 3.013096 18 O 4.418397 4.737539 3.909796 3.414332 3.318592 19 H 3.407765 2.953088 2.387348 3.251048 3.984964 20 H 2.296927 3.113991 3.424138 3.921102 3.512354 21 C 4.207934 4.136527 3.134338 2.981974 3.473427 22 O 5.264137 4.972700 3.779651 3.552465 4.331688 23 O 4.207064 5.124951 4.858949 4.424685 3.525599 6 7 8 9 10 6 C 0.000000 7 H 3.737998 0.000000 8 H 3.437195 2.337149 0.000000 9 H 2.190099 4.208398 2.583196 0.000000 10 H 2.937295 2.397330 3.991714 4.548793 0.000000 11 H 3.476773 2.488236 4.116699 4.933258 1.796258 12 H 2.192579 4.199560 4.963215 4.349650 2.338516 13 H 2.117336 3.903760 4.190939 3.674381 3.079572 14 H 1.107568 4.831778 4.316462 2.458379 3.898942 15 C 2.804697 2.803643 3.455732 3.742238 2.090681 16 C 2.105500 3.847758 3.828443 3.083048 2.898726 17 C 2.537550 4.770899 5.124465 4.147422 3.064209 18 O 3.416849 4.626966 5.592737 5.184994 2.556915 19 H 3.623649 2.615325 3.200308 4.052544 2.762835 20 H 2.238638 4.328485 3.672849 2.418911 3.822256 21 C 3.599221 3.610480 4.827620 5.043923 1.960719 22 O 4.707794 3.950193 5.573671 6.150147 2.428725 23 O 3.009934 5.851627 6.037731 4.621826 4.055015 11 12 13 14 15 11 H 0.000000 12 H 2.636088 0.000000 13 H 2.468988 1.810467 0.000000 14 H 4.347077 2.546174 2.469606 0.000000 15 C 3.663549 3.478122 4.163676 3.740160 0.000000 16 C 4.315511 3.243373 3.970588 2.736168 1.427750 17 C 4.512937 2.736506 4.033464 2.820166 2.369982 18 O 4.173041 2.836651 4.404417 3.915648 2.398068 19 H 4.161943 4.469302 4.934279 4.597680 1.089587 20 H 5.033018 3.937816 4.325966 2.637508 2.268247 21 C 3.754131 3.365570 4.581840 4.403534 1.505000 22 O 4.046564 4.144463 5.382726 5.545400 2.500355 23 O 5.296184 3.036139 4.365861 2.827818 3.573735 16 17 18 19 20 16 C 0.000000 17 C 1.484260 0.000000 18 O 2.345311 1.406488 0.000000 19 H 2.271680 3.392811 3.360446 0.000000 20 H 1.093500 2.275650 3.377792 2.798304 0.000000 21 C 2.288951 2.259344 1.402620 2.218981 3.351198 22 O 3.494935 3.388983 2.228872 2.853109 4.534899 23 O 2.500351 1.219461 2.235584 4.587538 2.951968 21 22 23 21 C 0.000000 22 O 1.222085 0.000000 23 O 3.390819 4.427344 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170497 0.864213 -0.624401 2 6 0 2.529381 -0.479197 -0.640438 3 6 0 1.568669 -1.295511 0.004185 4 6 0 1.015062 -1.018355 1.263630 5 6 0 0.991821 0.483307 1.525380 6 6 0 1.124983 1.282495 0.249464 7 1 0 1.820018 -2.371568 -0.121190 8 1 0 3.137661 -0.946152 -1.422831 9 1 0 2.605325 1.580137 -1.336893 10 1 0 -0.038053 -1.317579 0.966868 11 1 0 1.256015 -1.607050 2.178535 12 1 0 0.052053 0.736043 2.081845 13 1 0 1.859529 0.787033 2.172501 14 1 0 1.101254 2.373561 0.438459 15 6 0 -0.291652 -0.769444 -1.034677 16 6 0 -0.328626 0.654077 -1.138067 17 6 0 -1.367320 1.177150 -0.215821 18 8 0 -2.074948 0.086591 0.320974 19 1 0 0.006402 -1.496152 -1.789832 20 1 0 0.251086 1.291349 -1.811537 21 6 0 -1.546531 -1.074604 -0.261902 22 8 0 -2.120039 -2.119640 0.007316 23 8 0 -1.711137 2.286248 0.156705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2508319 0.8660169 0.6664830 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3286564371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999586 -0.001023 -0.001713 -0.028709 Ang= -3.30 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) = 0.163564466043E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0003 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 0.010326772 -0.007532419 0.007550785 2 6 -0.021418894 -0.004958901 -0.044788217 3 6 -0.041343094 0.039066450 0.086570521 4 6 0.043902656 -0.029578305 -0.064331737 5 6 -0.000800844 -0.003695259 -0.003754108 6 6 0.016121047 0.004951332 0.039104984 7 1 -0.011392108 0.005778005 -0.012404942 8 1 0.003732301 -0.005204727 0.009420075 9 1 0.001871917 -0.000795723 0.001700992 10 1 0.035812188 0.009669182 -0.010795916 11 1 -0.002568286 -0.000482951 0.012732626 12 1 -0.001789004 -0.002708146 -0.000450995 13 1 0.001175121 0.001657767 -0.000369621 14 1 -0.009682181 0.000304998 -0.015964215 15 6 -0.023757948 -0.019820785 -0.018947683 16 6 0.025122278 0.001110055 0.031686021 17 6 -0.008890265 0.001111900 -0.006142030 18 8 -0.004820387 -0.002244455 -0.002549871 19 1 -0.003179834 -0.002577748 0.003085085 20 1 -0.014768327 0.001015455 -0.014176207 21 6 0.008858443 0.018015943 0.007471932 22 8 -0.002863082 -0.000689114 -0.003082653 23 8 0.000351531 -0.002392555 -0.001564826 ------------------------------------------------------------------- Cartesian Forces: Max 0.086570521 RMS 0.020408415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078259141 RMS 0.009839605 Search for a saddle point. Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17435 -0.00847 0.00029 0.00491 0.00724 Eigenvalues --- 0.00907 0.01067 0.01377 0.01826 0.02025 Eigenvalues --- 0.02068 0.02876 0.03181 0.03238 0.03865 Eigenvalues --- 0.04276 0.04557 0.04870 0.05266 0.06217 Eigenvalues --- 0.06715 0.07049 0.08474 0.08704 0.09174 Eigenvalues --- 0.09494 0.10173 0.10555 0.12123 0.12447 Eigenvalues --- 0.13512 0.13793 0.16338 0.16986 0.18209 Eigenvalues --- 0.19941 0.22748 0.24613 0.26649 0.28670 Eigenvalues --- 0.31138 0.32106 0.32250 0.33187 0.34104 Eigenvalues --- 0.34390 0.35060 0.35894 0.36178 0.36502 Eigenvalues --- 0.37811 0.38800 0.39370 0.40206 0.45772 Eigenvalues --- 0.48499 0.54767 0.63274 0.69534 1.16722 Eigenvalues --- 1.19121 1.85000 3.31303 Eigenvectors required to have negative eigenvalues: R16 A25 D41 D42 R4 1 0.45735 -0.43028 0.27239 -0.21293 0.19542 D37 D14 D45 A27 D55 1 -0.18603 0.17670 0.15435 0.14662 -0.14547 RFO step: Lambda0=4.350091184D-04 Lambda=-5.76365063D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.03703386 RMS(Int)= 0.00601635 Iteration 2 RMS(Cart)= 0.00737638 RMS(Int)= 0.00208537 Iteration 3 RMS(Cart)= 0.00003037 RMS(Int)= 0.00208519 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00208519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62788 0.00090 0.00000 0.01522 0.01491 2.64278 R2 2.69357 -0.00469 0.00000 -0.05285 -0.05409 2.63948 R3 2.07807 0.00020 0.00000 0.00110 0.00110 2.07917 R4 2.67573 -0.00213 0.00000 0.00795 0.00878 2.68451 R5 2.07026 0.00158 0.00000 0.00910 0.00910 2.07935 R6 2.65202 0.07826 0.00000 0.06575 0.06720 2.71922 R7 2.10159 0.00358 0.00000 -0.01369 -0.01369 2.08789 R8 2.88085 0.00167 0.00000 -0.01082 -0.01042 2.87043 R9 2.14353 0.00999 0.00000 -0.01110 -0.01110 2.13243 R10 2.10573 -0.00021 0.00000 0.00371 0.00371 2.10944 R11 2.85617 -0.00207 0.00000 -0.02732 -0.02844 2.82773 R12 2.11843 0.00007 0.00000 0.00124 0.00124 2.11966 R13 2.12452 0.00006 0.00000 0.00263 0.00263 2.12715 R14 2.09300 -0.00105 0.00000 -0.00224 -0.00224 2.09076 R15 3.95081 0.02495 0.00000 0.18044 0.18044 4.13126 R16 2.69806 -0.00435 0.00000 0.03165 0.03332 2.73137 R17 2.05902 0.00177 0.00000 0.00257 0.00257 2.06160 R18 2.84404 0.00069 0.00000 -0.00361 -0.00412 2.83991 R19 2.80484 0.00217 0.00000 0.01175 0.01323 2.81807 R20 2.06642 -0.00061 0.00000 -0.00393 -0.00393 2.06249 R21 2.65788 0.00325 0.00000 -0.00259 -0.00334 2.65454 R22 2.30445 0.00277 0.00000 -0.00036 -0.00036 2.30409 R23 2.65057 0.00210 0.00000 0.00986 0.00789 2.65845 R24 2.30941 0.00038 0.00000 -0.00241 -0.00241 2.30700 A1 2.07129 0.00300 0.00000 0.00602 0.00510 2.07640 A2 2.11697 -0.00219 0.00000 -0.01601 -0.01542 2.10154 A3 2.09003 -0.00085 0.00000 0.00819 0.00821 2.09824 A4 1.95691 0.01258 0.00000 0.06210 0.06338 2.02029 A5 2.16917 -0.00627 0.00000 -0.05016 -0.05193 2.11724 A6 2.04444 -0.00070 0.00000 0.00006 0.00085 2.04529 A7 2.16804 -0.01769 0.00000 -0.06326 -0.06535 2.10269 A8 1.93174 0.00977 0.00000 0.08567 0.08457 2.01631 A9 1.96213 0.01372 0.00000 0.05636 0.05419 2.01631 A10 1.93332 -0.00274 0.00000 0.04179 0.04093 1.97425 A11 1.65024 0.00418 0.00000 0.05859 0.05815 1.70838 A12 2.14982 -0.00319 0.00000 -0.07000 -0.07149 2.07833 A13 1.86566 0.01285 0.00000 0.02383 0.02113 1.88679 A14 1.96354 -0.00022 0.00000 -0.03151 -0.03237 1.93117 A15 1.85064 -0.00719 0.00000 0.00595 0.00773 1.85837 A16 1.95472 0.00606 0.00000 0.01277 0.01171 1.96644 A17 1.89662 -0.00225 0.00000 -0.00181 -0.00093 1.89569 A18 1.93176 -0.00038 0.00000 -0.00370 -0.00400 1.92777 A19 1.95378 0.00252 0.00000 0.00018 -0.00064 1.95314 A20 1.84945 -0.00714 0.00000 -0.00814 -0.00668 1.84277 A21 1.87590 0.00096 0.00000 0.00003 -0.00015 1.87575 A22 2.01197 0.00778 0.00000 0.00046 0.00182 2.01380 A23 1.99260 0.00069 0.00000 0.02634 0.02585 2.01845 A24 1.95514 -0.00260 0.00000 0.00943 0.00921 1.96435 A25 1.86913 0.01925 0.00000 -0.05708 -0.05708 1.81204 A26 1.91120 0.00701 0.00000 -0.04540 -0.04578 1.86542 A27 2.04370 -0.00199 0.00000 -0.03139 -0.03251 2.01119 A28 1.11118 -0.00262 0.00000 0.00230 0.00367 1.11486 A29 2.24194 -0.00444 0.00000 0.03026 0.02537 2.26731 A30 1.79031 0.00793 0.00000 0.02834 0.02853 1.81884 A31 2.03613 -0.00427 0.00000 0.02183 0.01856 2.05469 A32 1.90128 -0.00347 0.00000 -0.01887 -0.02400 1.87728 A33 2.22929 0.00280 0.00000 0.00914 -0.00353 2.22576 A34 2.15112 0.00002 0.00000 -0.00358 -0.01548 2.13564 A35 1.89228 0.00063 0.00000 0.01155 0.01363 1.90591 A36 2.35694 -0.00011 0.00000 -0.01384 -0.01508 2.34187 A37 2.03394 -0.00052 0.00000 0.00212 0.00086 2.03480 A38 1.86897 0.00181 0.00000 0.01394 0.01247 1.88144 A39 1.93868 -0.00559 0.00000 -0.00939 -0.01021 1.92847 A40 2.31556 0.00442 0.00000 0.01334 0.01359 2.32915 A41 2.02594 0.00167 0.00000 -0.00190 -0.00167 2.02427 D1 0.24581 -0.00174 0.00000 -0.03111 -0.03443 0.21138 D2 2.87805 0.01044 0.00000 -0.00199 -0.00472 2.87333 D3 -2.78929 -0.00116 0.00000 -0.01214 -0.01429 -2.80358 D4 -0.15704 0.01101 0.00000 0.01698 0.01541 -0.14163 D5 0.53311 0.00574 0.00000 0.01242 0.01082 0.54393 D6 2.83327 0.01050 0.00000 0.05436 0.05497 2.88824 D7 -2.71330 0.00508 0.00000 -0.00777 -0.01075 -2.72405 D8 -0.41314 0.00984 0.00000 0.03417 0.03339 -0.37974 D9 -0.83395 0.01857 0.00000 0.12697 0.12565 -0.70830 D10 3.03074 0.00330 0.00000 -0.01466 -0.01495 3.01579 D11 2.77746 0.00949 0.00000 0.11788 0.11502 2.89249 D12 0.35897 -0.00579 0.00000 -0.02375 -0.02558 0.33339 D13 0.49915 -0.01303 0.00000 -0.11985 -0.11924 0.37992 D14 2.41899 0.00220 0.00000 -0.05916 -0.05652 2.36247 D15 -1.90028 -0.00480 0.00000 -0.03335 -0.03307 -1.93334 D16 2.90694 0.00080 0.00000 0.03306 0.03207 2.93901 D17 -1.45641 0.01603 0.00000 0.09375 0.09479 -1.36162 D18 0.50751 0.00903 0.00000 0.11957 0.11824 0.62575 D19 0.32786 -0.00362 0.00000 0.03312 0.03583 0.36369 D20 2.49534 0.00212 0.00000 0.04078 0.04241 2.53775 D21 -1.73177 0.00171 0.00000 0.03757 0.03936 -1.69241 D22 -1.44827 -0.01310 0.00000 -0.06056 -0.05981 -1.50809 D23 0.71920 -0.00736 0.00000 -0.05291 -0.05323 0.66597 D24 2.77528 -0.00778 0.00000 -0.05611 -0.05629 2.71899 D25 2.81044 -0.01212 0.00000 -0.06527 -0.06406 2.74638 D26 -1.30527 -0.00638 0.00000 -0.05762 -0.05749 -1.36275 D27 0.75081 -0.00679 0.00000 -0.06082 -0.06054 0.69027 D28 -0.60652 -0.00305 0.00000 -0.06440 -0.06539 -0.67192 D29 1.37141 -0.00166 0.00000 0.00679 0.00801 1.37943 D30 -2.81338 0.00091 0.00000 -0.01461 -0.01484 -2.82822 D31 -0.83062 0.00123 0.00000 -0.00232 -0.00085 -0.83146 D32 3.13484 -0.00483 0.00000 -0.05145 -0.05162 3.08322 D33 -2.96584 -0.00212 0.00000 -0.00945 -0.00781 -2.97366 D34 0.99962 -0.00818 0.00000 -0.05858 -0.05859 0.94103 D35 1.27742 -0.00033 0.00000 -0.00473 -0.00334 1.27408 D36 -1.04030 -0.00640 0.00000 -0.05386 -0.05412 -1.09442 D37 -1.20989 -0.01054 0.00000 0.06104 0.05998 -1.14991 D38 1.53485 -0.01033 0.00000 -0.03144 -0.02927 1.50558 D39 -2.86322 -0.01563 0.00000 0.00625 0.00515 -2.85807 D40 -0.93992 -0.00499 0.00000 -0.09739 -0.09680 -1.03672 D41 2.25949 0.00756 0.00000 0.15981 0.15972 2.41922 D42 2.65660 -0.00646 0.00000 0.03015 0.03175 2.68835 D43 -0.42717 0.00609 0.00000 0.28735 0.28827 -0.13890 D44 0.21592 -0.00487 0.00000 -0.09075 -0.09096 0.12495 D45 -2.86785 0.00768 0.00000 0.16645 0.16555 -2.70230 D46 1.60003 0.00814 0.00000 0.02624 0.02617 1.62620 D47 -1.45291 0.00082 0.00000 -0.00374 -0.00398 -1.45689 D48 -0.24547 0.00411 0.00000 0.08964 0.08988 -0.15559 D49 2.98478 -0.00321 0.00000 0.05966 0.05973 3.04451 D50 -2.78647 0.00635 0.00000 -0.01745 -0.01734 -2.80381 D51 0.44378 -0.00097 0.00000 -0.04743 -0.04750 0.39628 D52 -0.12679 0.00510 0.00000 0.06857 0.06775 -0.05905 D53 3.00770 0.00555 0.00000 0.03575 0.03460 3.04229 D54 2.96012 -0.00665 0.00000 -0.17411 -0.17211 2.78800 D55 -0.18858 -0.00620 0.00000 -0.20694 -0.20526 -0.39384 D56 -0.03232 -0.00207 0.00000 -0.00752 -0.00758 -0.03990 D57 3.11488 -0.00243 0.00000 0.01849 0.01909 3.13397 D58 0.17469 -0.00211 0.00000 -0.05211 -0.05227 0.12242 D59 -3.03944 0.00411 0.00000 -0.02665 -0.02697 -3.06641 Item Value Threshold Converged? Maximum Force 0.078259 0.000450 NO RMS Force 0.009840 0.000300 NO Maximum Displacement 0.140587 0.001800 NO RMS Displacement 0.037732 0.001200 NO Predicted change in Energy=-3.360292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385518 -0.961528 2.174212 2 6 0 -0.462251 0.369829 2.595409 3 6 0 0.054922 1.334505 1.689882 4 6 0 1.270180 1.076222 0.963928 5 6 0 1.595848 -0.403302 0.853443 6 6 0 0.397137 -1.274696 1.060528 7 1 0 -0.118422 2.389643 1.968023 8 1 0 -1.243630 0.704354 3.294194 9 1 0 -1.023961 -1.729431 2.636013 10 1 0 0.925110 1.435891 -0.048460 11 1 0 2.186250 1.663369 1.213172 12 1 0 2.082109 -0.589669 -0.140025 13 1 0 2.330456 -0.705000 1.651184 14 1 0 0.624131 -2.348570 0.921400 15 6 0 -1.150829 0.760127 -0.163131 16 6 0 -1.121182 -0.684758 -0.186692 17 6 0 -0.328630 -1.099115 -1.380016 18 8 0 0.045809 0.043963 -2.105557 19 1 0 -1.885413 1.438061 0.273861 20 1 0 -1.784343 -1.372023 0.341591 21 6 0 -0.513494 1.163482 -1.462966 22 8 0 -0.347854 2.237544 -2.019145 23 8 0 0.067665 -2.170329 -1.806717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398501 0.000000 3 C 2.387536 1.420580 0.000000 4 C 2.891115 2.482346 1.438947 0.000000 5 C 2.445783 2.804986 2.468614 1.518967 0.000000 6 C 1.396751 2.408085 2.705758 2.509652 1.496369 7 H 3.368116 2.142774 1.104866 2.159050 3.461438 8 H 2.183090 1.100346 2.158042 3.447849 3.904715 9 H 1.100248 2.173490 3.383320 3.991321 3.435050 10 H 3.522163 3.170379 1.946622 1.128434 2.155446 11 H 3.798377 3.255516 2.208611 1.116265 2.179245 12 H 3.403403 3.857072 3.340731 2.157112 1.121678 13 H 2.777747 3.137838 3.055999 2.183864 1.125638 14 H 2.124338 3.372273 3.805207 3.485454 2.175527 15 C 3.002161 2.869846 2.284164 2.689138 3.151384 16 C 2.488307 3.047364 2.997027 3.184900 2.922900 17 C 3.557345 4.240242 3.936228 3.575243 3.029210 18 O 4.417406 4.739556 4.008857 3.462135 3.370215 19 H 3.408672 2.925080 2.404317 3.250367 3.980667 20 H 2.341734 3.140330 3.539220 3.963750 3.553322 21 C 4.214393 4.135567 3.208238 3.013124 3.502839 22 O 5.274440 4.979513 3.838566 3.586840 4.359335 23 O 4.185017 5.109983 4.950780 4.434254 3.540364 6 7 8 9 10 6 C 0.000000 7 H 3.810083 0.000000 8 H 3.405587 2.421781 0.000000 9 H 2.169898 4.270010 2.530764 0.000000 10 H 2.975885 2.462683 4.051162 4.585252 0.000000 11 H 3.443320 2.531559 4.124857 4.882727 1.798314 12 H 2.179385 4.261749 4.952665 4.318925 2.334507 13 H 2.100274 3.959066 4.178498 3.643001 3.073629 14 H 1.106385 4.908917 4.294069 2.457526 3.918336 15 C 2.834439 2.874544 3.459020 3.748226 2.186168 16 C 2.051554 3.885906 3.749826 3.011387 2.950182 17 C 2.552219 4.839937 5.092933 4.124230 3.125886 18 O 3.447664 4.703535 5.590713 5.174149 2.634821 19 H 3.631519 2.626394 3.173739 4.044115 2.828946 20 H 2.298956 4.423879 3.649873 2.443418 3.921435 21 C 3.625187 3.664865 4.834714 5.042930 2.035833 22 O 4.730246 3.996658 5.602201 6.153414 2.479251 23 O 3.021887 5.922553 6.000215 4.596072 4.102621 11 12 13 14 15 11 H 0.000000 12 H 2.630240 0.000000 13 H 2.412845 1.812017 0.000000 14 H 4.315205 2.519138 2.479002 0.000000 15 C 3.721042 3.503480 4.190189 3.740413 0.000000 16 C 4.290970 3.205041 3.910499 2.653725 1.445381 17 C 4.547589 2.758401 4.051450 2.786649 2.369304 18 O 4.268246 2.900228 4.460231 3.901428 2.391203 19 H 4.184675 4.474843 4.925777 4.588649 1.090950 20 H 5.073348 3.974101 4.369385 2.662813 2.280821 21 C 3.834086 3.400127 4.612722 4.394759 1.502817 22 O 4.147195 4.174799 5.413245 5.533896 2.504459 23 O 5.320278 3.055214 4.384574 2.789991 3.574027 16 17 18 19 20 16 C 0.000000 17 C 1.491258 0.000000 18 O 2.361132 1.404722 0.000000 19 H 2.302720 3.405312 3.366713 0.000000 20 H 1.091420 2.271015 3.367938 2.812717 0.000000 21 C 2.326833 2.271652 1.406793 2.230274 3.361587 22 O 3.534936 3.397374 2.230299 2.874219 4.545937 23 O 2.498951 1.219271 2.234474 4.600413 2.946600 21 22 23 21 C 0.000000 22 O 1.220812 0.000000 23 O 3.401501 4.432508 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.144735 0.887555 -0.621356 2 6 0 2.507412 -0.462416 -0.664348 3 6 0 1.626446 -1.359594 -0.003273 4 6 0 1.040671 -1.006989 1.262865 5 6 0 1.018060 0.491078 1.512950 6 6 0 1.130550 1.288103 0.251515 7 1 0 1.846837 -2.433145 -0.143433 8 1 0 3.108584 -0.866887 -1.492452 9 1 0 2.564964 1.600483 -1.346400 10 1 0 -0.014427 -1.341926 1.043894 11 1 0 1.362565 -1.554490 2.180839 12 1 0 0.087949 0.744338 2.086460 13 1 0 1.898262 0.797847 2.143979 14 1 0 1.054586 2.377396 0.429720 15 6 0 -0.320068 -0.773296 -1.044783 16 6 0 -0.288335 0.670845 -1.095568 17 6 0 -1.377000 1.176199 -0.210538 18 8 0 -2.100354 0.085926 0.300641 19 1 0 0.013400 -1.506975 -1.780096 20 1 0 0.192493 1.299229 -1.847323 21 6 0 -1.560212 -1.087590 -0.256290 22 8 0 -2.134475 -2.127175 0.026316 23 8 0 -1.721267 2.283843 0.165264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2425672 0.8599729 0.6591162 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 470.0978816549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000254 -0.003352 -0.001616 Ang= -0.43 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) = -0.883042531404E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9998 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 -0.003184658 0.006899514 0.025101181 2 6 -0.019805692 0.012302381 -0.041333345 3 6 -0.016461070 -0.004503832 0.064632372 4 6 0.019035834 -0.011676960 -0.039959257 5 6 0.004185096 0.001497966 -0.004983903 6 6 0.018662594 -0.004263394 0.018100799 7 1 -0.008213830 0.002160199 -0.009538855 8 1 0.005735931 -0.003545970 0.007202940 9 1 0.001144718 -0.000504106 0.002318686 10 1 0.026993008 0.006827055 -0.008202417 11 1 -0.002409035 0.000945199 0.009520996 12 1 -0.001284996 -0.002145240 -0.000518464 13 1 0.002033286 0.001997387 -0.000745121 14 1 -0.008449421 -0.000848887 -0.014354457 15 6 -0.012092968 -0.033985038 -0.014555809 16 6 0.014805367 0.028081229 0.008310566 17 6 -0.005439290 0.004213007 -0.001024957 18 8 -0.004648895 -0.001847220 -0.001024680 19 1 -0.001128946 -0.005554543 0.001547561 20 1 -0.009481714 0.001227917 -0.008629613 21 6 0.001796808 0.005099204 0.013330341 22 8 -0.001706801 0.000539140 -0.002523167 23 8 -0.000085324 -0.002915008 -0.002671395 ------------------------------------------------------------------- Cartesian Forces: Max 0.064632372 RMS 0.014665444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043304565 RMS 0.008360120 Search for a saddle point. Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17250 -0.00458 -0.00184 0.00497 0.00787 Eigenvalues --- 0.00908 0.01075 0.01396 0.01819 0.02041 Eigenvalues --- 0.02107 0.03054 0.03198 0.03643 0.03860 Eigenvalues --- 0.04281 0.04587 0.05166 0.05341 0.05604 Eigenvalues --- 0.06254 0.07023 0.08470 0.08682 0.09274 Eigenvalues --- 0.09443 0.10289 0.11325 0.12270 0.12616 Eigenvalues --- 0.13600 0.13760 0.16300 0.17057 0.18439 Eigenvalues --- 0.20133 0.22719 0.24578 0.26607 0.28451 Eigenvalues --- 0.31157 0.32176 0.32446 0.33178 0.34097 Eigenvalues --- 0.34410 0.35043 0.35862 0.36169 0.36431 Eigenvalues --- 0.37759 0.38772 0.39422 0.40682 0.45795 Eigenvalues --- 0.48519 0.54891 0.63244 0.69471 1.16712 Eigenvalues --- 1.19114 1.84707 3.31470 Eigenvectors required to have negative eigenvalues: R16 A25 D41 D42 R4 1 -0.44730 0.41837 -0.24031 0.22184 -0.19237 D37 D14 D13 A27 D9 1 0.19027 -0.18516 -0.16697 -0.16068 0.15764 RFO step: Lambda0=3.539107960D-03 Lambda=-4.42581808D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.04797099 RMS(Int)= 0.00221668 Iteration 2 RMS(Cart)= 0.00361548 RMS(Int)= 0.00117680 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00117679 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64278 -0.00758 0.00000 0.00575 0.00537 2.64816 R2 2.63948 0.01745 0.00000 0.03454 0.03380 2.67328 R3 2.07917 0.00066 0.00000 -0.00252 -0.00252 2.07665 R4 2.68451 -0.01911 0.00000 -0.11595 -0.11568 2.56882 R5 2.07935 -0.00058 0.00000 0.00300 0.00300 2.08235 R6 2.71922 0.04330 0.00000 0.03255 0.03376 2.75297 R7 2.08789 0.00095 0.00000 0.01341 0.01341 2.10131 R8 2.87043 0.00060 0.00000 0.00777 0.00837 2.87880 R9 2.13243 0.01164 0.00000 -0.01749 -0.01749 2.11494 R10 2.10944 0.00065 0.00000 0.00243 0.00243 2.11187 R11 2.82773 0.00623 0.00000 0.02579 0.02482 2.85255 R12 2.11966 0.00026 0.00000 -0.00180 -0.00180 2.11786 R13 2.12715 0.00026 0.00000 -0.00021 -0.00021 2.12694 R14 2.09076 0.00090 0.00000 -0.00330 -0.00330 2.08746 R15 4.13126 0.01904 0.00000 0.17670 0.17670 4.30796 R16 2.73137 -0.02752 0.00000 -0.04337 -0.04250 2.68888 R17 2.06160 -0.00207 0.00000 -0.00040 -0.00040 2.06119 R18 2.83991 -0.00740 0.00000 -0.01980 -0.02002 2.81990 R19 2.81807 -0.00059 0.00000 0.00374 0.00441 2.82248 R20 2.06249 0.00081 0.00000 0.00548 0.00548 2.06797 R21 2.65454 -0.00317 0.00000 -0.00754 -0.00797 2.64657 R22 2.30409 0.00347 0.00000 0.00045 0.00045 2.30454 R23 2.65845 -0.00169 0.00000 0.00549 0.00455 2.66300 R24 2.30700 0.00139 0.00000 -0.00040 -0.00040 2.30660 A1 2.07640 -0.00171 0.00000 -0.01892 -0.02026 2.05614 A2 2.10154 -0.00049 0.00000 -0.01077 -0.01043 2.09112 A3 2.09824 0.00191 0.00000 0.02412 0.02388 2.12212 A4 2.02029 0.00740 0.00000 0.01071 0.00903 2.02932 A5 2.11724 -0.00388 0.00000 -0.03842 -0.04137 2.07587 A6 2.04529 0.00152 0.00000 0.07269 0.07225 2.11754 A7 2.10269 0.00399 0.00000 0.06843 0.06872 2.17141 A8 2.01631 -0.00180 0.00000 -0.00489 -0.00499 2.01132 A9 2.01631 0.00192 0.00000 -0.03987 -0.04123 1.97508 A10 1.97425 -0.00543 0.00000 -0.04402 -0.04399 1.93026 A11 1.70838 0.00434 0.00000 0.04910 0.04961 1.75800 A12 2.07833 -0.00389 0.00000 -0.02109 -0.02293 2.05540 A13 1.88679 0.01511 0.00000 0.04685 0.04754 1.93434 A14 1.93117 0.00222 0.00000 -0.00206 -0.00443 1.92674 A15 1.85837 -0.00995 0.00000 -0.00999 -0.00956 1.84880 A16 1.96644 -0.00113 0.00000 0.00382 0.00370 1.97014 A17 1.89569 0.00099 0.00000 0.00104 0.00100 1.89669 A18 1.92777 -0.00045 0.00000 -0.00014 -0.00008 1.92769 A19 1.95314 0.00334 0.00000 0.00636 0.00630 1.95944 A20 1.84277 -0.00258 0.00000 -0.01253 -0.01241 1.83037 A21 1.87575 -0.00025 0.00000 0.00104 0.00104 1.87678 A22 2.01380 0.00499 0.00000 -0.00607 -0.00649 2.00731 A23 2.01845 0.00206 0.00000 0.02073 0.02059 2.03904 A24 1.96435 -0.00088 0.00000 0.00890 0.00943 1.97378 A25 1.81204 0.03467 0.00000 -0.10720 -0.10720 1.70484 A26 1.86542 0.00837 0.00000 -0.00206 -0.00124 1.86418 A27 2.01119 -0.00249 0.00000 0.00169 0.00168 2.01287 A28 1.11486 -0.00314 0.00000 -0.03044 -0.03074 1.08412 A29 2.26731 -0.00339 0.00000 -0.01277 -0.01397 2.25333 A30 1.81884 0.00501 0.00000 0.02334 0.02417 1.84301 A31 2.05469 -0.00345 0.00000 0.01299 0.01249 2.06719 A32 1.87728 0.00221 0.00000 -0.00427 -0.00653 1.87075 A33 2.22576 -0.00275 0.00000 -0.02514 -0.03096 2.19480 A34 2.13564 -0.00163 0.00000 -0.02100 -0.02758 2.10806 A35 1.90591 -0.00167 0.00000 -0.00073 0.00041 1.90632 A36 2.34187 0.00158 0.00000 -0.00329 -0.00386 2.33800 A37 2.03480 0.00014 0.00000 0.00383 0.00325 2.03805 A38 1.88144 -0.00416 0.00000 -0.00104 -0.00160 1.87984 A39 1.92847 -0.00105 0.00000 -0.00975 -0.01006 1.91841 A40 2.32915 0.00155 0.00000 0.01470 0.01473 2.34387 A41 2.02427 -0.00025 0.00000 -0.00381 -0.00379 2.02048 D1 0.21138 -0.00655 0.00000 -0.09463 -0.09459 0.11679 D2 2.87333 0.00527 0.00000 0.02644 0.02375 2.89708 D3 -2.80358 -0.00402 0.00000 -0.04627 -0.04628 -2.84986 D4 -0.14163 0.00781 0.00000 0.07480 0.07206 -0.06957 D5 0.54393 0.00347 0.00000 0.06636 0.06556 0.60949 D6 2.88824 0.01006 0.00000 0.09705 0.09713 2.98536 D7 -2.72405 0.00077 0.00000 0.01551 0.01372 -2.71033 D8 -0.37974 0.00735 0.00000 0.04620 0.04529 -0.33446 D9 -0.70830 0.01147 0.00000 0.04285 0.04356 -0.66474 D10 3.01579 0.00363 0.00000 0.01518 0.01573 3.03152 D11 2.89249 0.00178 0.00000 -0.04222 -0.04507 2.84742 D12 0.33339 -0.00606 0.00000 -0.06989 -0.07290 0.26050 D13 0.37992 -0.00742 0.00000 0.00680 0.00752 0.38744 D14 2.36247 0.01024 0.00000 0.07113 0.07128 2.43375 D15 -1.93334 -0.00046 0.00000 0.08351 0.08308 -1.85027 D16 2.93901 -0.00075 0.00000 0.04548 0.04533 2.98434 D17 -1.36162 0.01691 0.00000 0.10980 0.10909 -1.25253 D18 0.62575 0.00621 0.00000 0.12218 0.12089 0.74664 D19 0.36369 -0.00080 0.00000 -0.01079 -0.01089 0.35281 D20 2.53775 0.00345 0.00000 0.00084 0.00061 2.53836 D21 -1.69241 0.00347 0.00000 0.00263 0.00242 -1.68999 D22 -1.50809 -0.01166 0.00000 -0.07384 -0.07355 -1.58164 D23 0.66597 -0.00741 0.00000 -0.06222 -0.06205 0.60391 D24 2.71899 -0.00738 0.00000 -0.06042 -0.06025 2.65875 D25 2.74638 -0.00971 0.00000 -0.08793 -0.08767 2.65870 D26 -1.36275 -0.00546 0.00000 -0.07630 -0.07618 -1.43893 D27 0.69027 -0.00543 0.00000 -0.07451 -0.07437 0.61590 D28 -0.67192 -0.00640 0.00000 -0.00599 -0.00769 -0.67961 D29 1.37943 -0.00553 0.00000 -0.01753 -0.01572 1.36370 D30 -2.82822 -0.00043 0.00000 -0.00102 -0.00112 -2.82934 D31 -0.83146 0.00408 0.00000 -0.00932 -0.00920 -0.84066 D32 3.08322 -0.00351 0.00000 -0.04467 -0.04496 3.03826 D33 -2.97366 0.00110 0.00000 -0.01834 -0.01813 -2.99179 D34 0.94103 -0.00649 0.00000 -0.05369 -0.05390 0.88713 D35 1.27408 0.00121 0.00000 -0.01546 -0.01525 1.25883 D36 -1.09442 -0.00639 0.00000 -0.05080 -0.05101 -1.14543 D37 -1.14991 -0.01728 0.00000 0.01375 0.01425 -1.13566 D38 1.50558 -0.01430 0.00000 -0.01113 -0.01118 1.49440 D39 -2.85807 -0.01844 0.00000 -0.00650 -0.00695 -2.86503 D40 -1.03672 -0.00130 0.00000 -0.01063 -0.01023 -1.04694 D41 2.41922 0.00627 0.00000 0.16514 0.16448 2.58369 D42 2.68835 -0.00612 0.00000 0.01288 0.01303 2.70139 D43 -0.13890 0.00146 0.00000 0.18866 0.18773 0.04884 D44 0.12495 -0.00229 0.00000 -0.03789 -0.03776 0.08719 D45 -2.70230 0.00528 0.00000 0.13788 0.13694 -2.56536 D46 1.62620 0.00825 0.00000 0.02727 0.02681 1.65300 D47 -1.45689 0.00274 0.00000 0.00202 0.00192 -1.45497 D48 -0.15559 0.00157 0.00000 0.04472 0.04461 -0.11098 D49 3.04451 -0.00394 0.00000 0.01946 0.01972 3.06423 D50 -2.80381 0.00527 0.00000 0.01229 0.01146 -2.79236 D51 0.39628 -0.00024 0.00000 -0.01296 -0.01343 0.38285 D52 -0.05905 0.00246 0.00000 0.02178 0.02117 -0.03787 D53 3.04229 0.00410 0.00000 0.01532 0.01510 3.05740 D54 2.78800 -0.00493 0.00000 -0.14406 -0.14409 2.64392 D55 -0.39384 -0.00330 0.00000 -0.15052 -0.15016 -0.54400 D56 -0.03990 -0.00131 0.00000 0.00738 0.00781 -0.03209 D57 3.13397 -0.00266 0.00000 0.01272 0.01288 -3.13633 D58 0.12242 -0.00087 0.00000 -0.03432 -0.03408 0.08834 D59 -3.06641 0.00365 0.00000 -0.01319 -0.01356 -3.07998 Item Value Threshold Converged? Maximum Force 0.043305 0.000450 NO RMS Force 0.008360 0.000300 NO Maximum Displacement 0.158834 0.001800 NO RMS Displacement 0.048804 0.001200 NO Predicted change in Energy=-2.242571D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390714 -0.936597 2.209294 2 6 0 -0.490352 0.419670 2.547498 3 6 0 0.048750 1.301214 1.664255 4 6 0 1.284756 1.076015 0.926779 5 6 0 1.592114 -0.413416 0.838137 6 6 0 0.377147 -1.278313 1.071393 7 1 0 -0.134943 2.373800 1.892898 8 1 0 -1.257441 0.733103 3.273851 9 1 0 -1.027976 -1.674371 2.716446 10 1 0 1.005964 1.485253 -0.076894 11 1 0 2.193014 1.642678 1.247538 12 1 0 2.078001 -0.621316 -0.150153 13 1 0 2.319193 -0.713472 1.643205 14 1 0 0.572149 -2.352933 0.905906 15 6 0 -1.138125 0.713046 -0.135913 16 6 0 -1.063240 -0.707620 -0.162797 17 6 0 -0.302279 -1.086273 -1.390959 18 8 0 0.025309 0.072500 -2.106042 19 1 0 -1.878346 1.354010 0.344653 20 1 0 -1.791370 -1.394764 0.279016 21 6 0 -0.525900 1.171401 -1.417250 22 8 0 -0.384043 2.258848 -1.953155 23 8 0 0.102421 -2.143894 -1.843576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401345 0.000000 3 C 2.344780 1.359363 0.000000 4 C 2.915930 2.491692 1.456810 0.000000 5 C 2.466860 2.820038 2.450387 1.523395 0.000000 6 C 1.414637 2.411345 2.667074 2.527355 1.509503 7 H 3.335304 2.091277 1.111963 2.152481 3.444390 8 H 2.161572 1.101932 2.149345 3.476939 3.920099 9 H 1.098916 2.168546 3.334749 4.014506 3.461636 10 H 3.611471 3.203415 1.995427 1.119179 2.187647 11 H 3.775352 3.222747 2.210908 1.117553 2.180875 12 H 3.429424 3.867482 3.332575 2.161008 1.120726 13 H 2.777380 3.161535 3.035508 2.187599 1.125527 14 H 2.152193 3.392795 3.768531 3.502275 2.192406 15 C 2.963097 2.776036 2.234999 2.670471 3.109968 16 C 2.476195 2.990766 2.934289 3.143503 2.852951 17 C 3.604448 4.220744 3.893283 3.544867 3.001721 18 O 4.451233 4.694877 3.965530 3.433839 3.370338 19 H 3.307086 2.766233 2.336202 3.228214 3.925738 20 H 2.428524 3.182896 3.545874 3.998362 3.567019 21 C 4.196874 4.035541 3.137315 2.963451 3.476262 22 O 5.247561 4.863102 3.766966 3.532422 4.340220 23 O 4.257524 5.119060 4.916964 4.409150 3.522120 6 7 8 9 10 6 C 0.000000 7 H 3.778231 0.000000 8 H 3.401249 2.420521 0.000000 9 H 2.199416 4.226515 2.481791 0.000000 10 H 3.057985 2.443617 4.112934 4.682188 0.000000 11 H 3.443920 2.523967 4.103524 4.851317 1.785494 12 H 2.194704 4.247576 4.968243 4.355848 2.364797 13 H 2.101798 3.951756 4.188544 3.643997 3.085078 14 H 1.104636 4.880178 4.298626 2.509761 3.985695 15 C 2.778336 2.807232 3.411910 3.721269 2.279672 16 C 1.980816 3.818739 3.731481 3.037416 3.016235 17 C 2.561577 4.773241 5.097344 4.212276 3.170333 18 O 3.470530 4.616620 5.570017 5.236158 2.659886 19 H 3.541825 2.544895 3.057982 3.939495 2.917905 20 H 2.311685 4.421588 3.712403 2.569438 4.030663 21 C 3.606928 3.543401 4.767985 5.043604 2.059529 22 O 4.715805 3.855826 5.514737 6.139222 2.459863 23 O 3.053155 5.867465 6.026143 4.721446 4.136215 11 12 13 14 15 11 H 0.000000 12 H 2.663163 0.000000 13 H 2.392471 1.811849 0.000000 14 H 4.325369 2.526133 2.506712 0.000000 15 C 3.724868 3.481982 4.141650 3.662056 0.000000 16 C 4.256305 3.142452 3.834388 2.554149 1.422892 17 C 4.542612 2.724246 4.027064 2.764894 2.347622 18 O 4.290792 2.918977 4.465031 3.905584 2.375981 19 H 4.180251 4.449655 4.855930 4.478990 1.090736 20 H 5.102881 3.969187 4.384278 2.626271 2.245386 21 C 3.836103 3.405828 4.584068 4.361615 1.492224 22 O 4.155156 4.196168 5.392215 5.509724 2.502102 23 O 5.316361 3.014771 4.372394 2.797140 3.552067 16 17 18 19 20 16 C 0.000000 17 C 1.493593 0.000000 18 O 2.360026 1.400504 0.000000 19 H 2.274251 3.383980 3.357391 0.000000 20 H 1.094322 2.258623 3.337917 2.750932 0.000000 21 C 2.322305 2.268874 1.409201 2.228622 3.326249 22 O 3.530810 3.393021 2.229588 2.886451 4.506888 23 O 2.499334 1.219511 2.233213 4.576802 2.941605 21 22 23 21 C 0.000000 22 O 1.220598 0.000000 23 O 3.401136 4.430891 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.173290 0.873302 -0.627153 2 6 0 2.461511 -0.497693 -0.659872 3 6 0 1.609736 -1.308056 0.022520 4 6 0 1.001847 -0.971880 1.303048 5 6 0 0.985782 0.537467 1.508833 6 6 0 1.125101 1.307329 0.217903 7 1 0 1.788913 -2.398189 -0.103844 8 1 0 3.101125 -0.888952 -1.467377 9 1 0 2.637307 1.546796 -1.361122 10 1 0 -0.035316 -1.363793 1.150540 11 1 0 1.392587 -1.485207 2.215595 12 1 0 0.055387 0.813266 2.069481 13 1 0 1.865552 0.858596 2.133086 14 1 0 1.009909 2.398046 0.349390 15 6 0 -0.279196 -0.740409 -1.028639 16 6 0 -0.258238 0.682093 -1.054529 17 6 0 -1.395843 1.155652 -0.210481 18 8 0 -2.108647 0.048310 0.266088 19 1 0 0.109147 -1.447675 -1.762579 20 1 0 0.130552 1.301119 -1.868894 21 6 0 -1.507920 -1.109755 -0.266698 22 8 0 -2.058372 -2.165177 0.003391 23 8 0 -1.776928 2.254080 0.157538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2493823 0.8713585 0.6665712 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4113201156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.004271 0.004274 -0.006135 Ang= 0.99 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) = -0.235105694592E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9995 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 -0.000317603 0.005803744 0.013966651 2 6 -0.033476732 -0.046663706 0.007346090 3 6 0.011748094 0.055583623 0.007866286 4 6 0.012140317 -0.017315362 -0.020082912 5 6 -0.000382613 -0.001642556 -0.003710994 6 6 0.006550505 0.006253648 0.013327705 7 1 -0.006529479 0.001350424 -0.009670690 8 1 0.004921091 0.000750017 0.004623038 9 1 0.002848057 -0.002139084 0.000720084 10 1 0.021208153 0.004492372 -0.009212654 11 1 -0.002814054 0.000400420 0.008687853 12 1 -0.002348614 -0.002862706 -0.000570030 13 1 0.002171504 0.002718754 -0.001135779 14 1 -0.006141407 -0.000511302 -0.009724324 15 6 -0.009668543 0.000294255 -0.002256906 16 6 0.016185055 -0.005747652 0.010321189 17 6 -0.002958360 -0.000350813 -0.002658828 18 8 -0.002248719 -0.000044827 -0.002878213 19 1 -0.004260738 -0.003903357 -0.001473711 20 1 -0.006136499 0.000200743 -0.005642397 21 6 0.000891921 0.004715276 0.006656079 22 8 -0.001247564 0.001278536 -0.001961429 23 8 -0.000133772 -0.002660448 -0.002536106 ------------------------------------------------------------------- Cartesian Forces: Max 0.055583623 RMS 0.011866045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045980799 RMS 0.006453761 Search for a saddle point. Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18975 -0.01539 0.00408 0.00687 0.00849 Eigenvalues --- 0.00900 0.01135 0.01552 0.02006 0.02037 Eigenvalues --- 0.02109 0.03027 0.03224 0.03490 0.03857 Eigenvalues --- 0.04331 0.04607 0.04732 0.05155 0.05480 Eigenvalues --- 0.06332 0.07008 0.08462 0.08736 0.09321 Eigenvalues --- 0.09478 0.10307 0.11515 0.12241 0.13427 Eigenvalues --- 0.13699 0.15183 0.16257 0.17093 0.20082 Eigenvalues --- 0.21438 0.23455 0.24766 0.26590 0.29785 Eigenvalues --- 0.31160 0.32175 0.32431 0.33234 0.34099 Eigenvalues --- 0.34417 0.35023 0.35867 0.36160 0.36387 Eigenvalues --- 0.37844 0.38769 0.39417 0.40766 0.46509 Eigenvalues --- 0.48464 0.54937 0.63184 0.69444 1.16706 Eigenvalues --- 1.19123 1.84750 3.31121 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D14 D42 1 0.44114 -0.41622 -0.28902 -0.19768 0.18763 R4 D45 D55 D15 D37 1 -0.18040 -0.17565 0.16575 -0.16533 0.16325 RFO step: Lambda0=3.011670416D-03 Lambda=-3.67828283D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.05533298 RMS(Int)= 0.00208330 Iteration 2 RMS(Cart)= 0.00228782 RMS(Int)= 0.00094577 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00094576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64816 -0.00899 0.00000 -0.00481 -0.00499 2.64317 R2 2.67328 0.00702 0.00000 -0.01391 -0.01459 2.65869 R3 2.07665 0.00012 0.00000 0.00195 0.00195 2.07860 R4 2.56882 0.04598 0.00000 0.14468 0.14522 2.71405 R5 2.08235 -0.00017 0.00000 -0.00285 -0.00285 2.07950 R6 2.75297 0.02592 0.00000 0.03497 0.03553 2.78850 R7 2.10131 0.00039 0.00000 -0.02109 -0.02109 2.08021 R8 2.87880 -0.00094 0.00000 -0.00553 -0.00546 2.87334 R9 2.11494 0.00691 0.00000 0.01743 0.01743 2.13238 R10 2.11187 0.00041 0.00000 0.00484 0.00484 2.11671 R11 2.85255 0.00391 0.00000 -0.01215 -0.01247 2.84007 R12 2.11786 0.00002 0.00000 0.00151 0.00151 2.11938 R13 2.12694 -0.00013 0.00000 0.00081 0.00081 2.12775 R14 2.08746 0.00087 0.00000 0.00072 0.00072 2.08818 R15 4.30796 0.01118 0.00000 0.16531 0.16531 4.47327 R16 2.68888 0.00722 0.00000 -0.11171 -0.11114 2.57773 R17 2.06119 -0.00005 0.00000 -0.00947 -0.00947 2.05172 R18 2.81990 -0.00163 0.00000 -0.02364 -0.02354 2.79636 R19 2.82248 0.00326 0.00000 0.00827 0.00851 2.83100 R20 2.06797 0.00168 0.00000 0.00530 0.00530 2.07327 R21 2.64657 0.00158 0.00000 -0.00044 -0.00085 2.64572 R22 2.30454 0.00320 0.00000 0.00139 0.00139 2.30593 R23 2.66300 0.00179 0.00000 0.01156 0.01106 2.67406 R24 2.30660 0.00186 0.00000 0.00113 0.00113 2.30773 A1 2.05614 0.00036 0.00000 0.01775 0.01734 2.07348 A2 2.09112 0.00135 0.00000 0.00667 0.00688 2.09800 A3 2.12212 -0.00185 0.00000 -0.02272 -0.02266 2.09946 A4 2.02932 0.00052 0.00000 0.00175 0.00211 2.03143 A5 2.07587 0.00140 0.00000 0.01492 0.01394 2.08981 A6 2.11754 -0.00009 0.00000 0.00176 0.00104 2.11858 A7 2.17141 -0.01060 0.00000 -0.03265 -0.03455 2.13686 A8 2.01132 0.00790 0.00000 0.04970 0.04679 2.05811 A9 1.97508 0.00513 0.00000 0.04740 0.04442 2.01950 A10 1.93026 0.00153 0.00000 0.02363 0.02397 1.95423 A11 1.75800 0.00039 0.00000 0.03185 0.03220 1.79020 A12 2.05540 -0.00596 0.00000 -0.06690 -0.06761 1.98779 A13 1.93434 0.00216 0.00000 -0.00519 -0.00628 1.92805 A14 1.92674 0.00328 0.00000 -0.00301 -0.00333 1.92342 A15 1.84880 -0.00146 0.00000 0.02452 0.02522 1.87402 A16 1.97014 0.00152 0.00000 0.01030 0.01037 1.98051 A17 1.89669 -0.00160 0.00000 0.00844 0.00884 1.90553 A18 1.92769 0.00094 0.00000 -0.01256 -0.01304 1.91465 A19 1.95944 0.00171 0.00000 -0.01944 -0.02003 1.93940 A20 1.83037 -0.00286 0.00000 0.01519 0.01580 1.84617 A21 1.87678 0.00027 0.00000 -0.00293 -0.00287 1.87392 A22 2.00731 0.00817 0.00000 0.02168 0.02158 2.02889 A23 2.03904 -0.00308 0.00000 0.01497 0.01405 2.05309 A24 1.97378 -0.00268 0.00000 0.01340 0.01218 1.98595 A25 1.70484 -0.00347 0.00000 0.02324 0.02324 1.72808 A26 1.86418 -0.00289 0.00000 -0.02760 -0.02976 1.83442 A27 2.01287 0.00293 0.00000 -0.03856 -0.04090 1.97198 A28 1.08412 0.00118 0.00000 0.02422 0.02531 1.10943 A29 2.25333 0.00078 0.00000 -0.00952 -0.01444 2.23889 A30 1.84301 -0.00014 0.00000 0.04211 0.04190 1.88491 A31 2.06719 -0.00179 0.00000 0.02166 0.02040 2.08758 A32 1.87075 -0.00078 0.00000 0.00062 -0.00046 1.87029 A33 2.19480 -0.00091 0.00000 -0.01999 -0.02298 2.17182 A34 2.10806 -0.00143 0.00000 -0.03543 -0.03834 2.06972 A35 1.90632 -0.00094 0.00000 -0.00596 -0.00586 1.90046 A36 2.33800 0.00120 0.00000 0.00356 0.00352 2.34152 A37 2.03805 -0.00021 0.00000 0.00262 0.00256 2.04061 A38 1.87984 0.00130 0.00000 -0.00993 -0.01084 1.86900 A39 1.91841 0.00090 0.00000 -0.01932 -0.01947 1.89894 A40 2.34387 0.00000 0.00000 0.02268 0.02270 2.36657 A41 2.02048 -0.00082 0.00000 -0.00295 -0.00292 2.01755 D1 0.11679 -0.00226 0.00000 -0.01915 -0.02017 0.09662 D2 2.89708 0.00299 0.00000 0.03397 0.03348 2.93056 D3 -2.84986 -0.00122 0.00000 -0.02747 -0.02809 -2.87795 D4 -0.06957 0.00403 0.00000 0.02565 0.02556 -0.04401 D5 0.60949 0.00384 0.00000 -0.01107 -0.01121 0.59828 D6 2.98536 0.00567 0.00000 0.05523 0.05590 3.04127 D7 -2.71033 0.00312 0.00000 0.00062 -0.00015 -2.71048 D8 -0.33446 0.00495 0.00000 0.06691 0.06696 -0.26750 D9 -0.66474 0.00666 0.00000 0.08340 0.08301 -0.58172 D10 3.03152 -0.00043 0.00000 -0.06462 -0.06492 2.96660 D11 2.84742 0.00094 0.00000 0.02599 0.02555 2.87297 D12 0.26050 -0.00614 0.00000 -0.12202 -0.12239 0.13811 D13 0.38744 -0.00422 0.00000 -0.07632 -0.07591 0.31152 D14 2.43375 -0.00092 0.00000 -0.05608 -0.05499 2.37876 D15 -1.85027 -0.00511 0.00000 -0.03509 -0.03511 -1.88538 D16 2.98434 0.00364 0.00000 0.07033 0.07035 3.05470 D17 -1.25253 0.00693 0.00000 0.09057 0.09128 -1.16125 D18 0.74664 0.00275 0.00000 0.11155 0.11116 0.85779 D19 0.35281 -0.00395 0.00000 0.01446 0.01561 0.36841 D20 2.53836 -0.00186 0.00000 0.00293 0.00367 2.54203 D21 -1.68999 -0.00195 0.00000 -0.00283 -0.00211 -1.69210 D22 -1.58164 -0.00645 0.00000 -0.03397 -0.03344 -1.61508 D23 0.60391 -0.00436 0.00000 -0.04550 -0.04538 0.55854 D24 2.65875 -0.00444 0.00000 -0.05126 -0.05116 2.60759 D25 2.65870 -0.00800 0.00000 -0.05916 -0.05862 2.60008 D26 -1.43893 -0.00591 0.00000 -0.07069 -0.07055 -1.50948 D27 0.61590 -0.00599 0.00000 -0.07644 -0.07633 0.53957 D28 -0.67961 -0.01466 0.00000 -0.07922 -0.07948 -0.75908 D29 1.36370 -0.01182 0.00000 -0.03759 -0.03719 1.32651 D30 -2.82934 -0.00757 0.00000 -0.02929 -0.02942 -2.85876 D31 -0.84066 -0.00351 0.00000 0.00482 0.00565 -0.83502 D32 3.03826 -0.00486 0.00000 -0.05950 -0.05951 2.97875 D33 -2.99179 -0.00387 0.00000 0.00074 0.00158 -2.99021 D34 0.88713 -0.00522 0.00000 -0.06358 -0.06358 0.82355 D35 1.25883 -0.00336 0.00000 0.00500 0.00590 1.26473 D36 -1.14543 -0.00472 0.00000 -0.05932 -0.05926 -1.20469 D37 -1.13566 -0.01014 0.00000 0.07038 0.06920 -1.06646 D38 1.49440 -0.00877 0.00000 -0.04490 -0.04336 1.45104 D39 -2.86503 -0.01165 0.00000 0.00302 0.00266 -2.86236 D40 -1.04694 -0.00380 0.00000 -0.07372 -0.07285 -1.11979 D41 2.58369 0.00305 0.00000 0.04875 0.04944 2.63313 D42 2.70139 -0.00602 0.00000 0.07612 0.07544 2.77683 D43 0.04884 0.00084 0.00000 0.19858 0.19772 0.24656 D44 0.08719 -0.00307 0.00000 -0.04416 -0.04458 0.04261 D45 -2.56536 0.00379 0.00000 0.07831 0.07770 -2.48766 D46 1.65300 -0.00008 0.00000 0.01599 0.01600 1.66901 D47 -1.45497 -0.00331 0.00000 0.00006 0.00032 -1.45465 D48 -0.11098 0.00295 0.00000 0.06364 0.06422 -0.04677 D49 3.06423 -0.00028 0.00000 0.04771 0.04853 3.11276 D50 -2.79236 0.00467 0.00000 -0.02908 -0.03016 -2.82252 D51 0.38285 0.00143 0.00000 -0.04501 -0.04584 0.33701 D52 -0.03787 0.00234 0.00000 0.01341 0.01261 -0.02527 D53 3.05740 0.00387 0.00000 0.01961 0.01923 3.07663 D54 2.64392 -0.00395 0.00000 -0.09723 -0.09695 2.54697 D55 -0.54400 -0.00241 0.00000 -0.09103 -0.09032 -0.63432 D56 -0.03209 -0.00038 0.00000 0.02730 0.02803 -0.00405 D57 -3.13633 -0.00166 0.00000 0.02222 0.02263 -3.11371 D58 0.08834 -0.00142 0.00000 -0.05920 -0.05840 0.02993 D59 -3.07998 0.00116 0.00000 -0.04591 -0.04560 -3.12558 Item Value Threshold Converged? Maximum Force 0.045981 0.000450 NO RMS Force 0.006454 0.000300 NO Maximum Displacement 0.225470 0.001800 NO RMS Displacement 0.056038 0.001200 NO Predicted change in Energy=-1.937449D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378469 -0.944430 2.250589 2 6 0 -0.488147 0.396705 2.632305 3 6 0 0.090653 1.363366 1.741653 4 6 0 1.303368 1.082849 0.949148 5 6 0 1.585418 -0.407925 0.849293 6 6 0 0.377848 -1.264345 1.108197 7 1 0 -0.124139 2.427233 1.925533 8 1 0 -1.227483 0.688954 3.393165 9 1 0 -0.998919 -1.710983 2.737748 10 1 0 1.037371 1.502851 -0.063838 11 1 0 2.215150 1.625911 1.307465 12 1 0 2.031970 -0.631970 -0.154807 13 1 0 2.343208 -0.703840 1.627733 14 1 0 0.532815 -2.334207 0.879203 15 6 0 -1.178249 0.686952 -0.233363 16 6 0 -1.061193 -0.671376 -0.189159 17 6 0 -0.293878 -1.088718 -1.406268 18 8 0 0.000108 0.048177 -2.168626 19 1 0 -1.901990 1.316574 0.275134 20 1 0 -1.830163 -1.347882 0.204171 21 6 0 -0.552327 1.159199 -1.488321 22 8 0 -0.399350 2.241139 -2.033596 23 8 0 0.130488 -2.155666 -1.819227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398706 0.000000 3 C 2.409359 1.436211 0.000000 4 C 2.938058 2.552124 1.475612 0.000000 5 C 2.471502 2.850655 2.483566 1.520504 0.000000 6 C 1.406919 2.414941 2.718200 2.528083 1.502901 7 H 3.396830 2.180613 1.100800 2.190542 3.481236 8 H 2.166621 1.100425 2.218063 3.540279 3.948018 9 H 1.099948 2.171256 3.410424 4.037959 3.455868 10 H 3.653815 3.289370 2.043412 1.128404 2.187517 11 H 3.771339 3.251763 2.184247 1.120113 2.177837 12 H 3.419616 3.895787 3.368477 2.165683 1.121526 13 H 2.802385 3.199521 3.059464 2.175777 1.125957 14 H 2.154674 3.402001 3.822482 3.503558 2.195320 15 C 3.077510 2.961846 2.443018 2.777317 3.163661 16 C 2.548144 3.070804 3.032319 3.156612 2.855230 17 C 3.660680 4.307469 4.008738 3.579788 3.013766 18 O 4.545112 4.838264 4.126524 3.534055 3.439341 19 H 3.366849 2.898511 2.474570 3.283785 3.932629 20 H 2.541262 3.277259 3.661182 4.035153 3.600819 21 C 4.293592 4.191071 3.299673 3.064423 3.534158 22 O 5.338776 5.018013 3.906802 3.624589 4.389521 23 O 4.276627 5.168505 5.006500 4.418996 3.506054 6 7 8 9 10 6 C 0.000000 7 H 3.814155 0.000000 8 H 3.407864 2.528423 0.000000 9 H 2.179544 4.306944 2.498301 0.000000 10 H 3.076688 2.482174 4.212228 4.724838 0.000000 11 H 3.430593 2.548804 4.132766 4.848795 1.811844 12 H 2.175131 4.281979 4.995696 4.326365 2.356898 13 H 2.108726 3.997513 4.219770 3.662825 3.071825 14 H 1.105015 4.919117 4.307918 2.487732 3.983330 15 C 2.833509 2.966574 3.626862 3.822270 2.367151 16 C 2.026224 3.866700 3.835517 3.106678 3.024391 17 C 2.608561 4.846815 5.202527 4.249372 3.207892 18 O 3.550066 4.736822 5.731587 5.307090 2.760819 19 H 3.542992 2.667984 3.251305 4.005759 2.964700 20 H 2.387373 4.486101 3.831659 2.691064 4.052315 21 C 3.671607 3.666832 4.950340 5.128065 2.162033 22 O 4.771092 3.973044 5.704807 6.224507 2.547388 23 O 3.070090 5.923768 6.091385 4.715860 4.157953 11 12 13 14 15 11 H 0.000000 12 H 2.696261 0.000000 13 H 2.355146 1.810934 0.000000 14 H 4.323909 2.492840 2.548708 0.000000 15 C 3.843299 3.471488 4.218843 3.645949 0.000000 16 C 4.272217 3.093604 3.859028 2.539147 1.364078 17 C 4.585714 2.680362 4.038256 2.730941 2.304521 18 O 4.413486 2.940498 4.524155 3.904970 2.354103 19 H 4.255848 4.411090 4.892168 4.429602 1.085723 20 H 5.140550 3.944295 4.456270 2.648050 2.181049 21 C 3.961461 3.415426 4.643795 4.357361 1.479769 22 O 4.286818 4.206653 5.440575 5.503374 2.502603 23 O 5.331261 2.950860 4.345740 2.734094 3.508309 16 17 18 19 20 16 C 0.000000 17 C 1.498099 0.000000 18 O 2.358475 1.400053 0.000000 19 H 2.207816 3.346425 3.346457 0.000000 20 H 1.097125 2.240725 3.305909 2.666368 0.000000 21 C 2.301689 2.264213 1.415051 2.226237 3.283725 22 O 3.510375 3.390076 2.233134 2.905682 4.464964 23 O 2.506061 1.220246 2.235173 4.535831 2.931008 21 22 23 21 C 0.000000 22 O 1.221197 0.000000 23 O 3.400598 4.433799 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.218704 0.869537 -0.641746 2 6 0 2.544088 -0.489938 -0.690053 3 6 0 1.689731 -1.377502 0.048192 4 6 0 1.039516 -0.980948 1.312073 5 6 0 1.017263 0.528823 1.491040 6 6 0 1.173609 1.286771 0.202714 7 1 0 1.816107 -2.460301 -0.104575 8 1 0 3.212666 -0.863426 -1.480271 9 1 0 2.661309 1.570530 -1.364653 10 1 0 -0.008720 -1.378666 1.184324 11 1 0 1.475143 -1.471723 2.219830 12 1 0 0.073744 0.823143 2.021104 13 1 0 1.880610 0.846886 2.140077 14 1 0 0.996243 2.373078 0.300364 15 6 0 -0.386322 -0.715675 -1.056493 16 6 0 -0.287074 0.644749 -1.046203 17 6 0 -1.402184 1.162801 -0.190368 18 8 0 -2.164607 0.080361 0.264806 19 1 0 0.022439 -1.414425 -1.779997 20 1 0 0.043687 1.249157 -1.900001 21 6 0 -1.582137 -1.092820 -0.270680 22 8 0 -2.142023 -2.138987 0.018085 23 8 0 -1.733919 2.272496 0.193727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2467009 0.8329011 0.6448222 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 468.0335269332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000400 -0.004519 0.005644 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.285627981485E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005224101 -0.003017673 -0.006342119 2 6 0.010235221 0.037404334 -0.049610868 3 6 -0.014858123 -0.029495387 0.056084530 4 6 -0.009633898 -0.007558810 -0.009822181 5 6 -0.002135894 -0.000264784 -0.003696045 6 6 0.012166773 0.001197388 0.028294966 7 1 -0.005096519 -0.000124141 -0.004796686 8 1 0.005268982 0.002228773 0.000220859 9 1 0.000865623 -0.000395247 0.000920002 10 1 0.016178142 0.001845555 -0.001802377 11 1 -0.002505695 0.000168509 0.004227924 12 1 -0.001272428 -0.001264338 -0.000550605 13 1 0.001271018 0.001185778 -0.000948692 14 1 -0.005252305 0.000637830 -0.007778309 15 6 -0.014367301 0.041150637 0.003784654 16 6 -0.004800578 -0.043847416 -0.005028345 17 6 0.005232777 -0.006354285 -0.004283571 18 8 -0.000968986 0.001154179 -0.002098133 19 1 -0.001076922 0.002488468 0.003748561 20 1 0.001541287 -0.002811143 0.003004857 21 6 0.007012094 0.007657045 -0.002257879 22 8 -0.001708561 -0.001192908 0.000289778 23 8 -0.001318806 -0.000792362 -0.001560320 ------------------------------------------------------------------- Cartesian Forces: Max 0.056084530 RMS 0.014297765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057132267 RMS 0.008172060 Search for a saddle point. Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19511 -0.03711 0.00181 0.00478 0.00756 Eigenvalues --- 0.00883 0.01130 0.01524 0.01949 0.02013 Eigenvalues --- 0.02038 0.02856 0.03226 0.03368 0.03929 Eigenvalues --- 0.04143 0.04365 0.04614 0.05140 0.05538 Eigenvalues --- 0.06309 0.06958 0.08452 0.08650 0.09290 Eigenvalues --- 0.09487 0.10564 0.11837 0.13210 0.13633 Eigenvalues --- 0.14385 0.15547 0.16804 0.17711 0.19999 Eigenvalues --- 0.22830 0.23543 0.25948 0.26558 0.30903 Eigenvalues --- 0.31852 0.32201 0.33051 0.34050 0.34204 Eigenvalues --- 0.34983 0.35779 0.36102 0.36295 0.36819 Eigenvalues --- 0.38297 0.39275 0.39934 0.41556 0.47833 Eigenvalues --- 0.48578 0.55633 0.63346 0.69454 1.16694 Eigenvalues --- 1.19120 1.84662 3.30958 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 D14 1 0.43741 -0.39750 -0.26792 0.20221 -0.20191 R4 D13 D37 D15 A27 1 -0.19790 -0.17232 0.16764 -0.16735 -0.16155 RFO step: Lambda0=2.671448027D-05 Lambda=-5.68180766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.05220297 RMS(Int)= 0.00167323 Iteration 2 RMS(Cart)= 0.00172878 RMS(Int)= 0.00063828 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00063828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64317 0.00287 0.00000 0.01273 0.01293 2.65610 R2 2.65869 -0.01132 0.00000 -0.01446 -0.01437 2.64432 R3 2.07860 0.00019 0.00000 -0.00029 -0.00029 2.07831 R4 2.71405 -0.05713 0.00000 -0.13749 -0.13742 2.57663 R5 2.07950 -0.00280 0.00000 -0.00499 -0.00499 2.07451 R6 2.78850 0.00589 0.00000 0.02122 0.02146 2.80996 R7 2.08021 0.00007 0.00000 -0.00284 -0.00284 2.07737 R8 2.87334 -0.00201 0.00000 -0.00820 -0.00824 2.86510 R9 2.13238 0.00396 0.00000 -0.00710 -0.00710 2.12528 R10 2.11671 -0.00061 0.00000 0.00247 0.00247 2.11918 R11 2.84007 -0.00708 0.00000 -0.00723 -0.00776 2.83231 R12 2.11938 0.00024 0.00000 0.00057 0.00057 2.11995 R13 2.12775 -0.00011 0.00000 0.00035 0.00035 2.12810 R14 2.08818 0.00026 0.00000 0.00039 0.00039 2.08857 R15 4.47327 0.01098 0.00000 0.14399 0.14399 4.61726 R16 2.57773 0.04667 0.00000 0.17109 0.17142 2.74915 R17 2.05172 0.00392 0.00000 0.00288 0.00288 2.05460 R18 2.79636 0.00487 0.00000 -0.01350 -0.01362 2.78274 R19 2.83100 0.00759 0.00000 0.01810 0.01840 2.84940 R20 2.07327 0.00173 0.00000 0.00287 0.00287 2.07613 R21 2.64572 0.00590 0.00000 -0.00026 -0.00039 2.64532 R22 2.30593 0.00076 0.00000 -0.00065 -0.00065 2.30528 R23 2.67406 0.00455 0.00000 0.01012 0.00972 2.68378 R24 2.30773 -0.00140 0.00000 0.00062 0.00062 2.30835 A1 2.07348 -0.00239 0.00000 -0.00861 -0.00809 2.06539 A2 2.09800 0.00084 0.00000 0.01039 0.01022 2.10822 A3 2.09946 0.00139 0.00000 -0.00198 -0.00234 2.09713 A4 2.03143 0.00967 0.00000 0.04208 0.04179 2.07323 A5 2.08981 -0.00044 0.00000 -0.00483 -0.00598 2.08383 A6 2.11858 -0.00743 0.00000 -0.01767 -0.01859 2.09998 A7 2.13686 0.00188 0.00000 0.00243 0.00047 2.13732 A8 2.05811 -0.00197 0.00000 0.04166 0.03936 2.09747 A9 2.01950 0.00151 0.00000 0.00081 -0.00228 2.01722 A10 1.95423 0.00066 0.00000 0.01583 0.01575 1.96998 A11 1.79020 -0.00180 0.00000 0.03238 0.03185 1.82204 A12 1.98779 -0.00225 0.00000 -0.05449 -0.05431 1.93347 A13 1.92805 0.01167 0.00000 0.00221 0.00188 1.92993 A14 1.92342 -0.00232 0.00000 -0.00236 -0.00294 1.92048 A15 1.87402 -0.00544 0.00000 0.00960 0.01009 1.88412 A16 1.98051 -0.00413 0.00000 -0.00755 -0.00788 1.97263 A17 1.90553 0.00377 0.00000 0.01848 0.01838 1.92391 A18 1.91465 -0.00157 0.00000 -0.01381 -0.01345 1.90119 A19 1.93940 0.00167 0.00000 -0.00755 -0.00717 1.93224 A20 1.84617 0.00081 0.00000 0.01537 0.01519 1.86135 A21 1.87392 -0.00059 0.00000 -0.00566 -0.00562 1.86829 A22 2.02889 -0.00015 0.00000 0.00230 0.00145 2.03034 A23 2.05309 0.00369 0.00000 0.03079 0.02992 2.08301 A24 1.98595 0.00061 0.00000 0.01145 0.01084 1.99679 A25 1.72808 0.02244 0.00000 -0.03450 -0.03450 1.69358 A26 1.83442 0.00382 0.00000 -0.05077 -0.05090 1.78352 A27 1.97198 -0.00436 0.00000 -0.01271 -0.01317 1.95881 A28 1.10943 -0.00104 0.00000 0.00816 0.00822 1.11765 A29 2.23889 0.00466 0.00000 0.01611 0.01435 2.25324 A30 1.88491 -0.00527 0.00000 -0.01387 -0.01430 1.87061 A31 2.08758 -0.00012 0.00000 0.02606 0.02541 2.11299 A32 1.87029 -0.00514 0.00000 -0.03255 -0.03287 1.83741 A33 2.17182 0.00381 0.00000 -0.00371 -0.00553 2.16630 A34 2.06972 0.00141 0.00000 -0.01118 -0.01272 2.05700 A35 1.90046 -0.00005 0.00000 0.01223 0.01253 1.91299 A36 2.34152 0.00048 0.00000 -0.01146 -0.01163 2.32989 A37 2.04061 -0.00041 0.00000 -0.00056 -0.00072 2.03988 A38 1.86900 0.00893 0.00000 0.02381 0.02325 1.89226 A39 1.89894 0.00154 0.00000 0.01259 0.01223 1.91118 A40 2.36657 -0.00135 0.00000 0.00219 0.00234 2.36891 A41 2.01755 -0.00015 0.00000 -0.01461 -0.01447 2.00309 D1 0.09662 -0.00252 0.00000 -0.04383 -0.04460 0.05201 D2 2.93056 0.00236 0.00000 0.02065 0.02026 2.95082 D3 -2.87795 -0.00159 0.00000 -0.04231 -0.04298 -2.92093 D4 -0.04401 0.00329 0.00000 0.02217 0.02188 -0.02212 D5 0.59828 -0.00008 0.00000 0.00202 0.00128 0.59957 D6 3.04127 0.00595 0.00000 0.06854 0.06850 3.10977 D7 -2.71048 -0.00107 0.00000 0.00172 0.00091 -2.70957 D8 -0.26750 0.00496 0.00000 0.06824 0.06813 -0.19937 D9 -0.58172 0.00719 0.00000 0.08071 0.08085 -0.50088 D10 2.96660 0.00287 0.00000 -0.04676 -0.04838 2.91823 D11 2.87297 0.00083 0.00000 0.01242 0.01285 2.88582 D12 0.13811 -0.00348 0.00000 -0.11506 -0.11638 0.02173 D13 0.31152 -0.00503 0.00000 -0.05512 -0.05517 0.25636 D14 2.37876 0.00799 0.00000 -0.02627 -0.02560 2.35316 D15 -1.88538 -0.00058 0.00000 -0.02058 -0.02076 -1.90614 D16 3.05470 -0.00156 0.00000 0.07858 0.07757 3.13226 D17 -1.16125 0.01146 0.00000 0.10742 0.10713 -1.05412 D18 0.85779 0.00289 0.00000 0.11311 0.11198 0.96977 D19 0.36841 -0.00034 0.00000 0.00096 0.00067 0.36908 D20 2.54203 0.00176 0.00000 -0.00018 -0.00037 2.54166 D21 -1.69210 0.00235 0.00000 -0.00421 -0.00438 -1.69648 D22 -1.61508 -0.00557 0.00000 -0.04933 -0.04956 -1.66464 D23 0.55854 -0.00347 0.00000 -0.05047 -0.05060 0.50794 D24 2.60759 -0.00289 0.00000 -0.05450 -0.05461 2.55298 D25 2.60008 -0.00466 0.00000 -0.06109 -0.06137 2.53872 D26 -1.50948 -0.00255 0.00000 -0.06223 -0.06241 -1.57189 D27 0.53957 -0.00197 0.00000 -0.06626 -0.06642 0.47316 D28 -0.75908 -0.00278 0.00000 -0.03597 -0.03607 -0.79516 D29 1.32651 0.00245 0.00000 0.00148 0.00180 1.32831 D30 -2.85876 0.00306 0.00000 0.00579 0.00557 -2.85319 D31 -0.83502 0.00724 0.00000 0.03612 0.03578 -0.79924 D32 2.97875 0.00021 0.00000 -0.03571 -0.03595 2.94280 D33 -2.99021 0.00404 0.00000 0.02319 0.02294 -2.96727 D34 0.82355 -0.00299 0.00000 -0.04865 -0.04879 0.77476 D35 1.26473 0.00344 0.00000 0.02494 0.02464 1.28937 D36 -1.20469 -0.00360 0.00000 -0.04689 -0.04709 -1.25178 D37 -1.06646 -0.01712 0.00000 0.00879 0.00813 -1.05833 D38 1.45104 -0.01046 0.00000 -0.03610 -0.03533 1.41571 D39 -2.86236 -0.00929 0.00000 0.00036 0.00024 -2.86212 D40 -1.11979 0.00088 0.00000 -0.02559 -0.02557 -1.14536 D41 2.63313 0.00077 0.00000 0.05497 0.05481 2.68794 D42 2.77683 -0.00262 0.00000 0.05012 0.05014 2.82697 D43 0.24656 -0.00273 0.00000 0.13067 0.13053 0.37709 D44 0.04261 -0.00013 0.00000 -0.03110 -0.03091 0.01170 D45 -2.48766 -0.00024 0.00000 0.04946 0.04947 -2.43818 D46 1.66901 0.00674 0.00000 0.00009 -0.00009 1.66891 D47 -1.45465 0.00388 0.00000 -0.01246 -0.01261 -1.46726 D48 -0.04677 0.00023 0.00000 0.04987 0.04948 0.00271 D49 3.11276 -0.00263 0.00000 0.03731 0.03696 -3.13346 D50 -2.82252 0.00101 0.00000 -0.02143 -0.02170 -2.84422 D51 0.33701 -0.00185 0.00000 -0.03398 -0.03422 0.30279 D52 -0.02527 0.00003 0.00000 0.00241 0.00251 -0.02276 D53 3.07663 0.00084 0.00000 0.00922 0.00893 3.08555 D54 2.54697 0.00131 0.00000 -0.06889 -0.06824 2.47873 D55 -0.63432 0.00212 0.00000 -0.06207 -0.06182 -0.69614 D56 -0.00405 0.00020 0.00000 0.02922 0.02889 0.02484 D57 -3.11371 -0.00048 0.00000 0.02409 0.02402 -3.08969 D58 0.02993 0.00012 0.00000 -0.04640 -0.04723 -0.01730 D59 -3.12558 0.00232 0.00000 -0.03653 -0.03748 3.12013 Item Value Threshold Converged? Maximum Force 0.057132 0.000450 NO RMS Force 0.008172 0.000300 NO Maximum Displacement 0.229452 0.001800 NO RMS Displacement 0.052323 0.001200 NO Predicted change in Energy=-2.465365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393931 -0.903886 2.245650 2 6 0 -0.480275 0.454508 2.596190 3 6 0 0.114643 1.379653 1.790403 4 6 0 1.312793 1.067998 0.966761 5 6 0 1.571658 -0.420731 0.842806 6 6 0 0.354811 -1.252039 1.115932 7 1 0 -0.109219 2.448419 1.917185 8 1 0 -1.201162 0.768520 3.362250 9 1 0 -1.024086 -1.655054 2.743842 10 1 0 1.084047 1.514576 -0.039757 11 1 0 2.221285 1.583240 1.375109 12 1 0 1.995352 -0.657952 -0.168485 13 1 0 2.345383 -0.721617 1.603736 14 1 0 0.459009 -2.317821 0.842492 15 6 0 -1.206341 0.683475 -0.222365 16 6 0 -1.014832 -0.757849 -0.174203 17 6 0 -0.254124 -1.099727 -1.430392 18 8 0 -0.041310 0.062180 -2.181559 19 1 0 -1.912801 1.300119 0.327882 20 1 0 -1.775769 -1.469303 0.174832 21 6 0 -0.592664 1.162218 -1.472422 22 8 0 -0.449468 2.246013 -2.017402 23 8 0 0.211092 -2.136372 -1.874356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405549 0.000000 3 C 2.383368 1.363493 0.000000 4 C 2.904615 2.499300 1.486969 0.000000 5 C 2.462711 2.837398 2.502442 1.516143 0.000000 6 C 1.399316 2.408493 2.727342 2.514469 1.498795 7 H 3.380370 2.138787 1.099295 2.197950 3.494519 8 H 2.166879 1.097784 2.139048 3.485401 3.930706 9 H 1.099793 2.183526 3.378638 4.004251 3.446067 10 H 3.640942 3.243311 2.075436 1.124648 2.182223 11 H 3.712545 3.172302 2.156817 1.121419 2.172847 12 H 3.405466 3.874238 3.395017 2.175678 1.121829 13 H 2.819418 3.217543 3.070241 2.162106 1.126143 14 H 2.166926 3.412261 3.832549 3.494018 2.199304 15 C 3.044802 2.919563 2.506171 2.812101 3.173505 16 C 2.502505 3.070934 3.115173 3.170702 2.799622 17 C 3.683908 4.322054 4.081278 3.591740 2.993650 18 O 4.545085 4.813885 4.187664 3.571719 3.461452 19 H 3.292786 2.812900 2.501164 3.296438 3.920195 20 H 2.552931 3.352958 3.781570 4.074832 3.570848 21 C 4.258208 4.131233 3.345682 3.096653 3.542640 22 O 5.300807 4.949310 3.945653 3.660397 4.401961 23 O 4.342754 5.213101 5.079585 4.421953 3.489632 6 7 8 9 10 6 C 0.000000 7 H 3.814541 0.000000 8 H 3.398479 2.470347 0.000000 9 H 2.171144 4.284721 2.507488 0.000000 10 H 3.085703 2.474988 4.165625 4.715846 0.000000 11 H 3.404366 2.544332 4.040500 4.784601 1.816554 12 H 2.166573 4.292875 4.971782 4.311944 2.359434 13 H 2.116998 4.021499 4.229760 3.677563 3.048376 14 H 1.105223 4.918831 4.316347 2.500792 3.981998 15 C 2.823906 2.982680 3.585627 3.781575 2.443349 16 C 1.945403 3.933725 3.856296 3.052875 3.096335 17 C 2.622550 4.880226 5.230358 4.280824 3.249485 18 O 3.571768 4.743253 5.707713 5.307947 2.821915 19 H 3.503798 2.664092 3.161711 3.919148 3.026921 20 H 2.339282 4.600188 3.936706 2.683158 4.138615 21 C 3.664140 3.657523 4.888693 5.089207 2.233394 22 O 4.764558 3.954455 5.629270 6.182067 2.607249 23 O 3.121621 5.958078 6.152634 4.804693 4.178185 11 12 13 14 15 11 H 0.000000 12 H 2.730691 0.000000 13 H 2.319491 1.807579 0.000000 14 H 4.313650 2.477416 2.585686 0.000000 15 C 3.887174 3.471767 4.233636 3.593756 0.000000 16 C 4.284101 3.011847 3.801766 2.374740 1.454788 17 C 4.603998 2.616814 4.013270 2.675502 2.354964 18 O 4.481389 2.952804 4.543027 3.880670 2.362572 19 H 4.274050 4.399328 4.883375 4.356581 1.087248 20 H 5.170602 3.872661 4.425460 2.481931 2.261960 21 C 4.025420 3.422148 4.652280 4.309932 1.472562 22 O 4.368217 4.222399 5.452583 5.461950 2.497307 23 O 5.332486 2.877378 4.319010 2.734163 3.562264 16 17 18 19 20 16 C 0.000000 17 C 1.507836 0.000000 18 O 2.376903 1.399846 0.000000 19 H 2.300798 3.406171 3.366343 0.000000 20 H 1.098643 2.242484 3.302478 2.777031 0.000000 21 C 2.355898 2.287525 1.420193 2.236711 3.322361 22 O 3.569342 3.402457 2.227705 2.921715 4.513152 23 O 2.508732 1.219902 2.234213 4.601114 2.931172 21 22 23 21 C 0.000000 22 O 1.221524 0.000000 23 O 3.418811 4.434196 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.182273 0.884525 -0.684301 2 6 0 2.523888 -0.478760 -0.666351 3 6 0 1.787114 -1.330213 0.102612 4 6 0 1.094464 -0.889251 1.342316 5 6 0 0.996217 0.619305 1.457632 6 6 0 1.137625 1.318410 0.139435 7 1 0 1.891202 -2.417478 -0.021764 8 1 0 3.209818 -0.872423 -1.427705 9 1 0 2.609731 1.562181 -1.437697 10 1 0 0.070105 -1.347570 1.268379 11 1 0 1.597539 -1.312077 2.251005 12 1 0 0.035092 0.908300 1.958850 13 1 0 1.834307 0.991079 2.111532 14 1 0 0.875038 2.391765 0.161237 15 6 0 -0.355327 -0.754869 -1.063502 16 6 0 -0.289481 0.697996 -1.028063 17 6 0 -1.458612 1.128053 -0.178502 18 8 0 -2.181150 0.001279 0.231240 19 1 0 0.118018 -1.446044 -1.756560 20 1 0 -0.024124 1.324088 -1.890971 21 6 0 -1.532607 -1.156228 -0.275237 22 8 0 -2.057614 -2.214397 0.035833 23 8 0 -1.852492 2.211165 0.221358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2427242 0.8297818 0.6408859 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5487946403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.009121 -0.000821 -0.017153 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) = -0.356591263223E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001098148 -0.000887842 0.006672449 2 6 -0.016035275 -0.010964229 -0.000135826 3 6 0.014565058 0.009934491 -0.004744605 4 6 -0.008433782 0.001540738 -0.004187716 5 6 0.001710436 -0.000535711 -0.001658681 6 6 0.004534999 -0.001245935 0.003397090 7 1 -0.002307405 0.002399143 -0.002607088 8 1 -0.000263712 -0.000228788 0.003956667 9 1 0.000031850 0.000724288 0.001559077 10 1 0.011708212 0.001783090 -0.002216045 11 1 -0.000745835 0.000127109 0.001417977 12 1 -0.001151947 0.000295746 -0.000781678 13 1 0.000793141 -0.000381378 -0.000821388 14 1 -0.000288397 -0.001766337 -0.001192642 15 6 0.004181403 -0.041151695 0.004035188 16 6 -0.003667045 0.041731622 -0.011605186 17 6 -0.002591041 0.007511988 0.002377506 18 8 -0.000486128 -0.001047235 0.002460256 19 1 0.000477493 -0.003867636 0.000610183 20 1 -0.000022583 0.002130209 0.000851544 21 6 0.000555108 -0.004541828 0.003741258 22 8 -0.000866870 0.000430158 0.000287306 23 8 -0.000599534 -0.001989968 -0.001415648 ------------------------------------------------------------------- Cartesian Forces: Max 0.041731622 RMS 0.008372244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042745663 RMS 0.005027942 Search for a saddle point. Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19369 -0.00532 0.00052 0.00461 0.00787 Eigenvalues --- 0.00939 0.01132 0.01513 0.01950 0.02026 Eigenvalues --- 0.02427 0.02823 0.03162 0.03326 0.03735 Eigenvalues --- 0.03921 0.04346 0.04585 0.05131 0.05537 Eigenvalues --- 0.06330 0.06912 0.08443 0.08738 0.09268 Eigenvalues --- 0.09465 0.10409 0.11815 0.13159 0.13658 Eigenvalues --- 0.14806 0.15276 0.16623 0.19872 0.20321 Eigenvalues --- 0.23121 0.23759 0.26530 0.27198 0.30896 Eigenvalues --- 0.31917 0.32203 0.33124 0.34102 0.34217 Eigenvalues --- 0.34969 0.35809 0.36084 0.36285 0.37433 Eigenvalues --- 0.38287 0.39270 0.40252 0.45591 0.48044 Eigenvalues --- 0.49388 0.58059 0.66296 0.69909 1.16685 Eigenvalues --- 1.19120 1.84507 3.30432 Eigenvectors required to have negative eigenvalues: A25 R16 D41 R4 D42 1 0.43332 -0.38068 -0.25870 -0.20929 0.20717 D14 D13 D15 A27 D37 1 -0.20402 -0.17989 -0.16999 -0.16859 0.16425 RFO step: Lambda0=3.237239710D-04 Lambda=-1.99141350D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.07357364 RMS(Int)= 0.00261298 Iteration 2 RMS(Cart)= 0.00644186 RMS(Int)= 0.00061665 Iteration 3 RMS(Cart)= 0.00001860 RMS(Int)= 0.00061653 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65610 -0.00078 0.00000 0.00036 0.00048 2.65658 R2 2.64432 0.00590 0.00000 -0.01417 -0.01425 2.63008 R3 2.07831 0.00019 0.00000 0.00090 0.00090 2.07921 R4 2.57663 0.01775 0.00000 0.04068 0.04087 2.61750 R5 2.07451 0.00287 0.00000 0.00591 0.00591 2.08042 R6 2.80996 0.00069 0.00000 0.03373 0.03401 2.84397 R7 2.07737 0.00250 0.00000 0.00158 0.00158 2.07894 R8 2.86510 0.00356 0.00000 0.00194 0.00189 2.86698 R9 2.12528 -0.00059 0.00000 -0.01795 -0.01795 2.10733 R10 2.11918 -0.00003 0.00000 0.00516 0.00516 2.12433 R11 2.83231 0.00349 0.00000 -0.01337 -0.01381 2.81850 R12 2.11995 0.00021 0.00000 0.00178 0.00178 2.12172 R13 2.12810 0.00009 0.00000 0.00235 0.00235 2.13045 R14 2.08857 0.00197 0.00000 -0.00095 -0.00095 2.08762 R15 4.61726 0.00300 0.00000 0.21594 0.21594 4.83320 R16 2.74915 -0.04275 0.00000 -0.08254 -0.08234 2.66681 R17 2.05460 -0.00220 0.00000 0.00384 0.00384 2.05844 R18 2.78274 -0.00354 0.00000 0.00085 0.00089 2.78363 R19 2.84940 -0.00351 0.00000 -0.01911 -0.01902 2.83037 R20 2.07613 -0.00109 0.00000 -0.00195 -0.00195 2.07418 R21 2.64532 -0.00717 0.00000 0.00241 0.00227 2.64759 R22 2.30528 0.00198 0.00000 0.00301 0.00301 2.30829 R23 2.68378 -0.00543 0.00000 0.00255 0.00237 2.68615 R24 2.30835 0.00015 0.00000 -0.00113 -0.00113 2.30721 A1 2.06539 -0.00215 0.00000 0.00541 0.00558 2.07097 A2 2.10822 -0.00033 0.00000 0.00136 0.00129 2.10950 A3 2.09713 0.00245 0.00000 -0.00501 -0.00526 2.09186 A4 2.07323 0.00072 0.00000 0.00756 0.00632 2.07954 A5 2.08383 -0.00079 0.00000 -0.01771 -0.01997 2.06386 A6 2.09998 0.00117 0.00000 0.03336 0.03165 2.13163 A7 2.13732 0.00086 0.00000 -0.00531 -0.00573 2.13159 A8 2.09747 -0.00026 0.00000 0.02517 0.02448 2.12195 A9 2.01722 -0.00017 0.00000 -0.00323 -0.00439 2.01283 A10 1.96998 -0.00125 0.00000 0.00194 0.00103 1.97101 A11 1.82204 -0.00440 0.00000 0.04556 0.04501 1.86705 A12 1.93347 0.00138 0.00000 -0.03938 -0.03980 1.89367 A13 1.92993 0.00927 0.00000 0.02646 0.02588 1.95581 A14 1.92048 -0.00152 0.00000 -0.01925 -0.01998 1.90050 A15 1.88412 -0.00355 0.00000 -0.01254 -0.01174 1.87237 A16 1.97263 0.00238 0.00000 0.01831 0.01847 1.99109 A17 1.92391 -0.00074 0.00000 -0.00019 -0.00006 1.92385 A18 1.90119 -0.00053 0.00000 -0.00596 -0.00619 1.89500 A19 1.93224 0.00039 0.00000 -0.00612 -0.00639 1.92584 A20 1.86135 -0.00201 0.00000 -0.00371 -0.00359 1.85777 A21 1.86829 0.00036 0.00000 -0.00366 -0.00367 1.86463 A22 2.03034 0.00307 0.00000 0.02194 0.02092 2.05126 A23 2.08301 -0.00075 0.00000 0.02255 0.02042 2.10343 A24 1.99679 -0.00107 0.00000 0.01585 0.01358 2.01037 A25 1.69358 -0.00179 0.00000 -0.12573 -0.12573 1.56786 A26 1.78352 0.00421 0.00000 -0.01885 -0.01862 1.76490 A27 1.95881 -0.00097 0.00000 0.03254 0.03254 1.99135 A28 1.11765 -0.00240 0.00000 -0.05008 -0.05007 1.06759 A29 2.25324 -0.00144 0.00000 -0.00732 -0.00753 2.24572 A30 1.87061 0.00237 0.00000 0.00089 0.00056 1.87117 A31 2.11299 -0.00123 0.00000 0.01581 0.01590 2.12889 A32 1.83741 0.00559 0.00000 0.02675 0.02673 1.86414 A33 2.16630 -0.00418 0.00000 0.00461 0.00434 2.17063 A34 2.05700 -0.00109 0.00000 -0.00405 -0.00463 2.05237 A35 1.91299 -0.00073 0.00000 -0.01349 -0.01371 1.89928 A36 2.32989 0.00029 0.00000 0.01043 0.01033 2.34022 A37 2.03988 0.00046 0.00000 0.00392 0.00381 2.04369 A38 1.89226 -0.00828 0.00000 -0.01021 -0.01067 1.88158 A39 1.91118 0.00108 0.00000 -0.00520 -0.00537 1.90581 A40 2.36891 -0.00149 0.00000 -0.00409 -0.00403 2.36488 A41 2.00309 0.00042 0.00000 0.00933 0.00939 2.01248 D1 0.05201 -0.00362 0.00000 -0.05583 -0.05615 -0.00414 D2 2.95082 0.00152 0.00000 0.05478 0.05279 3.00361 D3 -2.92093 -0.00361 0.00000 -0.06716 -0.06682 -2.98775 D4 -0.02212 0.00153 0.00000 0.04345 0.04212 0.01999 D5 0.59957 -0.00088 0.00000 0.00041 0.00009 0.59966 D6 3.10977 0.00080 0.00000 0.10371 0.10441 -3.06901 D7 -2.70957 -0.00117 0.00000 0.01230 0.01129 -2.69828 D8 -0.19937 0.00052 0.00000 0.11559 0.11561 -0.08376 D9 -0.50088 0.00507 0.00000 0.07174 0.07163 -0.42925 D10 2.91823 0.00322 0.00000 -0.00035 -0.00066 2.91756 D11 2.88582 0.00016 0.00000 -0.03259 -0.03420 2.85162 D12 0.02173 -0.00169 0.00000 -0.10468 -0.10649 -0.08476 D13 0.25636 -0.00230 0.00000 -0.01591 -0.01601 0.24034 D14 2.35316 0.00547 0.00000 0.04626 0.04694 2.40010 D15 -1.90614 -0.00043 0.00000 0.03801 0.03790 -1.86824 D16 3.13226 -0.00055 0.00000 0.05736 0.05641 -3.09451 D17 -1.05412 0.00722 0.00000 0.11953 0.11936 -0.93476 D18 0.96977 0.00132 0.00000 0.11128 0.11032 1.08009 D19 0.36908 -0.00254 0.00000 -0.04630 -0.04592 0.32316 D20 2.54166 -0.00085 0.00000 -0.04097 -0.04061 2.50106 D21 -1.69648 -0.00115 0.00000 -0.04902 -0.04870 -1.74517 D22 -1.66464 -0.00234 0.00000 -0.12214 -0.12220 -1.78685 D23 0.50794 -0.00065 0.00000 -0.11680 -0.11688 0.39105 D24 2.55298 -0.00095 0.00000 -0.12486 -0.12498 2.42800 D25 2.53872 -0.00280 0.00000 -0.11101 -0.11086 2.42785 D26 -1.57189 -0.00111 0.00000 -0.10567 -0.10555 -1.67744 D27 0.47316 -0.00141 0.00000 -0.11373 -0.11364 0.35952 D28 -0.79516 0.00010 0.00000 0.05537 0.05446 -0.74070 D29 1.32831 0.00091 0.00000 0.09911 0.10007 1.42838 D30 -2.85319 0.00236 0.00000 0.08349 0.08345 -2.76974 D31 -0.79924 0.00189 0.00000 0.04814 0.04874 -0.75050 D32 2.94280 0.00027 0.00000 -0.05234 -0.05236 2.89043 D33 -2.96727 0.00080 0.00000 0.03945 0.03993 -2.92734 D34 0.77476 -0.00082 0.00000 -0.06104 -0.06117 0.71360 D35 1.28937 0.00130 0.00000 0.04908 0.04955 1.33892 D36 -1.25178 -0.00032 0.00000 -0.05141 -0.05155 -1.30333 D37 -1.05833 -0.00908 0.00000 -0.07920 -0.07875 -1.13708 D38 1.41571 -0.00798 0.00000 -0.07873 -0.07850 1.33721 D39 -2.86212 -0.00957 0.00000 -0.08333 -0.08400 -2.94612 D40 -1.14536 0.00105 0.00000 0.07432 0.07443 -1.07093 D41 2.68794 0.00037 0.00000 0.03836 0.03820 2.72614 D42 2.82697 -0.00132 0.00000 0.05259 0.05267 2.87964 D43 0.37709 -0.00199 0.00000 0.01663 0.01643 0.39352 D44 0.01170 -0.00022 0.00000 0.01718 0.01735 0.02905 D45 -2.43818 -0.00090 0.00000 -0.01878 -0.01889 -2.45707 D46 1.66891 0.00288 0.00000 -0.02415 -0.02407 1.64484 D47 -1.46726 0.00177 0.00000 -0.03531 -0.03532 -1.50258 D48 0.00271 -0.00020 0.00000 0.01103 0.01131 0.01402 D49 -3.13346 -0.00132 0.00000 -0.00014 0.00006 -3.13340 D50 -2.84422 0.00091 0.00000 -0.01603 -0.01611 -2.86033 D51 0.30279 -0.00021 0.00000 -0.02719 -0.02736 0.27544 D52 -0.02276 0.00054 0.00000 -0.04044 -0.04075 -0.06351 D53 3.08555 0.00123 0.00000 -0.00675 -0.00694 3.07861 D54 2.47873 -0.00054 0.00000 -0.00418 -0.00435 2.47437 D55 -0.69614 0.00016 0.00000 0.02951 0.02946 -0.66669 D56 0.02484 -0.00089 0.00000 0.04749 0.04708 0.07193 D57 -3.08969 -0.00146 0.00000 0.01988 0.01959 -3.07010 D58 -0.01730 0.00064 0.00000 -0.03681 -0.03690 -0.05421 D59 3.12013 0.00149 0.00000 -0.02826 -0.02822 3.09190 Item Value Threshold Converged? Maximum Force 0.042746 0.000450 NO RMS Force 0.005028 0.000300 NO Maximum Displacement 0.386520 0.001800 NO RMS Displacement 0.077336 0.001200 NO Predicted change in Energy=-1.154495D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381070 -0.920992 2.234699 2 6 0 -0.554496 0.449593 2.494902 3 6 0 0.080472 1.375869 1.684107 4 6 0 1.329139 1.042039 0.913193 5 6 0 1.606574 -0.448346 0.854008 6 6 0 0.422320 -1.300582 1.163475 7 1 0 -0.183704 2.443428 1.712647 8 1 0 -1.292292 0.746172 3.256281 9 1 0 -0.980605 -1.676382 2.764357 10 1 0 1.213324 1.487156 -0.102691 11 1 0 2.199986 1.555095 1.405239 12 1 0 2.035091 -0.724028 -0.146482 13 1 0 2.390094 -0.698689 1.624997 14 1 0 0.525088 -2.365752 0.889143 15 6 0 -1.216716 0.691966 -0.165820 16 6 0 -1.045015 -0.708752 -0.159473 17 6 0 -0.277230 -1.056585 -1.397548 18 8 0 -0.081046 0.108797 -2.150091 19 1 0 -1.898226 1.296853 0.430997 20 1 0 -1.801758 -1.424197 0.187265 21 6 0 -0.603337 1.200642 -1.404706 22 8 0 -0.453998 2.299789 -1.914836 23 8 0 0.181497 -2.094527 -1.849534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405804 0.000000 3 C 2.406604 1.385121 0.000000 4 C 2.919706 2.529995 1.504965 0.000000 5 C 2.465853 2.858155 2.519090 1.517143 0.000000 6 C 1.391777 2.406237 2.747965 2.524448 1.491487 7 H 3.410398 2.173658 1.100130 2.211722 3.507808 8 H 2.157173 1.100910 2.180076 3.528385 3.949838 9 H 1.100270 2.184935 3.407207 4.018898 3.442528 10 H 3.715462 3.308959 2.118581 1.115151 2.194559 11 H 3.671629 3.161751 2.145280 1.124149 2.160965 12 H 3.398036 3.880755 3.403111 2.177217 1.122768 13 H 2.846139 3.278094 3.105099 2.159265 1.127386 14 H 2.172320 3.416157 3.850893 3.501445 2.201656 15 C 3.010387 2.752584 2.360647 2.787149 3.211126 16 C 2.493577 2.937359 3.001858 3.138867 2.850593 17 C 3.636260 4.182895 3.942256 3.510579 2.998029 18 O 4.514074 4.681480 4.041366 3.499039 3.490428 19 H 3.236347 2.604451 2.343454 3.273122 3.938056 20 H 2.542352 3.223653 3.691029 4.051149 3.607432 21 C 4.218531 3.971574 3.168449 3.021965 3.564360 22 O 5.253322 4.783212 3.753888 3.572010 4.411882 23 O 4.286563 5.088060 4.953834 4.334488 3.471296 6 7 8 9 10 6 C 0.000000 7 H 3.832293 0.000000 8 H 3.392483 2.548029 0.000000 9 H 2.161538 4.325965 2.491567 0.000000 10 H 3.162332 2.482256 4.255568 4.800131 0.000000 11 H 3.372453 2.562345 4.034442 4.733477 1.803322 12 H 2.156254 4.290943 4.981141 4.298184 2.359355 13 H 2.108889 4.062637 4.278865 3.689937 3.024502 14 H 1.104720 4.930391 4.311646 2.501754 4.037611 15 C 2.902363 2.768280 3.423365 3.775017 2.557618 16 C 2.062407 3.766023 3.720931 3.080461 3.150449 17 C 2.666035 4.683178 5.092977 4.266185 3.220097 18 O 3.635856 4.514619 5.576937 5.305457 2.786955 19 H 3.559231 2.428342 2.941537 3.889309 3.162717 20 H 2.432034 4.461324 3.793273 2.716485 4.201282 21 C 3.728759 3.382085 4.733498 5.079437 2.253351 22 O 4.817323 3.640374 5.464148 6.162961 2.593107 23 O 3.125150 5.780618 6.025859 4.776329 4.116379 11 12 13 14 15 11 H 0.000000 12 H 2.762143 0.000000 13 H 2.272439 1.806878 0.000000 14 H 4.294727 2.459245 2.607456 0.000000 15 C 3.858377 3.546782 4.260285 3.673754 0.000000 16 C 4.254804 3.080171 3.870970 2.512064 1.411216 17 C 4.562137 2.650017 4.047035 2.754376 2.336069 18 O 4.464892 3.030856 4.583652 3.965821 2.359484 19 H 4.220329 4.459644 4.878270 4.415543 1.089282 20 H 5.135523 3.914465 4.490553 2.606410 2.223755 21 C 3.984978 3.499827 4.663389 4.387966 1.473032 22 O 4.315217 4.297221 5.441521 5.530658 2.495174 23 O 5.290330 2.866088 4.347255 2.773440 3.543224 16 17 18 19 20 16 C 0.000000 17 C 1.497769 0.000000 18 O 2.358004 1.401044 0.000000 19 H 2.258113 3.392621 3.372779 0.000000 20 H 1.097611 2.229565 3.282401 2.733647 0.000000 21 C 2.321954 2.280673 1.421447 2.248510 3.295507 22 O 3.532976 3.400600 2.234924 2.931656 4.483677 23 O 2.506194 1.221493 2.239174 4.585578 2.920821 21 22 23 21 C 0.000000 22 O 1.220926 0.000000 23 O 3.416427 4.440510 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.209250 0.774330 -0.693532 2 6 0 2.371231 -0.621804 -0.722828 3 6 0 1.590771 -1.409119 0.107580 4 6 0 0.991502 -0.878885 1.382198 5 6 0 1.047671 0.634245 1.477077 6 6 0 1.262425 1.318461 0.169306 7 1 0 1.529111 -2.499682 -0.023401 8 1 0 3.023120 -1.054623 -1.497237 9 1 0 2.705683 1.415902 -1.436857 10 1 0 -0.053960 -1.263312 1.434978 11 1 0 1.553380 -1.319116 2.250646 12 1 0 0.121205 1.026632 1.975375 13 1 0 1.918006 0.920837 2.133873 14 1 0 1.061278 2.404713 0.168433 15 6 0 -0.358159 -0.755844 -1.053264 16 6 0 -0.254384 0.651541 -1.058714 17 6 0 -1.372584 1.171556 -0.208700 18 8 0 -2.160033 0.091929 0.212317 19 1 0 0.120157 -1.476153 -1.715762 20 1 0 0.040003 1.247749 -1.931997 21 6 0 -1.542576 -1.102416 -0.248984 22 8 0 -2.091510 -2.138645 0.090959 23 8 0 -1.709566 2.284799 0.164365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253025 0.8587281 0.6601868 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 469.0809215127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 0.011118 -0.000654 0.024374 Ang= 3.07 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) = -0.424880061427E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001616041 -0.003131070 0.002063529 2 6 0.005920373 0.007895500 -0.002964943 3 6 0.006636399 -0.011374406 0.000386129 4 6 -0.012999737 0.002206299 0.014648183 5 6 0.002128488 0.000276961 -0.004682963 6 6 0.007242863 -0.000836957 0.013688873 7 1 -0.000325572 -0.000307783 0.001270602 8 1 0.000593761 0.002615050 -0.001631355 9 1 -0.001371145 0.001664913 0.000686019 10 1 0.006551153 0.001127882 -0.004912588 11 1 -0.000406908 0.000643574 0.000150853 12 1 -0.000913143 0.000691103 -0.000746347 13 1 0.000543542 -0.000587546 -0.000811237 14 1 -0.002166594 0.000855818 -0.002070628 15 6 -0.001343122 -0.014188580 0.004800189 16 6 -0.013605363 0.008948843 -0.015378827 17 6 -0.001305193 0.000019193 -0.003150439 18 8 0.001918795 0.003366324 0.002062024 19 1 -0.003378582 -0.001768274 -0.003605302 20 1 0.003233417 -0.000126794 0.004780886 21 6 0.003262092 0.000726684 -0.004253741 22 8 -0.000742483 -0.000683182 -0.000220390 23 8 -0.001089084 0.001966446 -0.000108528 ------------------------------------------------------------------- Cartesian Forces: Max 0.015378827 RMS 0.005255152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082265657 RMS 0.008937896 Search for a saddle point. Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19865 -0.00646 0.00451 0.00521 0.00784 Eigenvalues --- 0.01020 0.01180 0.01526 0.02004 0.02204 Eigenvalues --- 0.02483 0.02919 0.03142 0.03324 0.03885 Eigenvalues --- 0.03974 0.04341 0.04736 0.05131 0.05522 Eigenvalues --- 0.06293 0.06805 0.08431 0.09017 0.09306 Eigenvalues --- 0.09484 0.10191 0.11742 0.13065 0.13646 Eigenvalues --- 0.14629 0.15131 0.16502 0.19792 0.20284 Eigenvalues --- 0.23094 0.23672 0.26662 0.27287 0.30892 Eigenvalues --- 0.31945 0.32202 0.33170 0.34089 0.34218 Eigenvalues --- 0.34974 0.35794 0.36080 0.36299 0.37415 Eigenvalues --- 0.38261 0.39246 0.40247 0.45986 0.47978 Eigenvalues --- 0.49554 0.57999 0.67252 0.69888 1.16680 Eigenvalues --- 1.19149 1.84408 3.32208 Eigenvectors required to have negative eigenvalues: R16 A25 D41 D42 R4 1 -0.39070 0.38705 -0.24003 0.22154 -0.19936 D13 D14 D9 D45 D50 1 -0.17938 -0.17907 0.17157 -0.15611 -0.14940 RFO step: Lambda0=5.578032573D-03 Lambda=-1.59749428D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.09503791 RMS(Int)= 0.00712541 Iteration 2 RMS(Cart)= 0.01209580 RMS(Int)= 0.00225184 Iteration 3 RMS(Cart)= 0.00009121 RMS(Int)= 0.00225063 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00225063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65658 -0.00047 0.00000 -0.00546 -0.00522 2.65136 R2 2.63008 0.00002 0.00000 0.00710 0.00721 2.63729 R3 2.07921 -0.00007 0.00000 -0.00179 -0.00179 2.07742 R4 2.61750 -0.01162 0.00000 0.02933 0.02941 2.64691 R5 2.08042 -0.00082 0.00000 -0.00117 -0.00117 2.07925 R6 2.84397 -0.01205 0.00000 0.00454 0.00418 2.84815 R7 2.07894 -0.00019 0.00000 0.00153 0.00153 2.08047 R8 2.86698 0.00195 0.00000 0.00755 0.00727 2.87425 R9 2.10733 0.01864 0.00000 -0.00979 -0.00979 2.09754 R10 2.12433 0.00004 0.00000 0.00000 0.00000 2.12434 R11 2.81850 0.00020 0.00000 0.02183 0.02208 2.84058 R12 2.12172 0.00015 0.00000 -0.00003 -0.00003 2.12169 R13 2.13045 -0.00005 0.00000 -0.00376 -0.00376 2.12669 R14 2.08762 -0.00051 0.00000 -0.01123 -0.01123 2.07638 R15 4.83320 0.01331 0.00000 0.11900 0.11900 4.95220 R16 2.66681 -0.00998 0.00000 0.02534 0.02668 2.69349 R17 2.05844 -0.00084 0.00000 -0.00126 -0.00126 2.05718 R18 2.78363 0.00483 0.00000 0.03981 0.04080 2.82442 R19 2.83037 0.00272 0.00000 -0.01550 -0.01586 2.81452 R20 2.07418 -0.00064 0.00000 -0.00771 -0.00771 2.06648 R21 2.64759 -0.00151 0.00000 0.01343 0.01209 2.65968 R22 2.30829 -0.00204 0.00000 -0.00122 -0.00122 2.30707 R23 2.68615 -0.00539 0.00000 -0.01867 -0.01935 2.66680 R24 2.30721 -0.00061 0.00000 -0.00165 -0.00165 2.30556 A1 2.07097 -0.00354 0.00000 -0.00239 -0.00276 2.06821 A2 2.10950 -0.00041 0.00000 -0.02424 -0.02426 2.08525 A3 2.09186 0.00386 0.00000 0.02248 0.02243 2.11429 A4 2.07954 0.00275 0.00000 -0.02598 -0.02639 2.05315 A5 2.06386 0.00192 0.00000 0.01320 0.01317 2.07703 A6 2.13163 -0.00445 0.00000 0.01689 0.01685 2.14848 A7 2.13159 0.00465 0.00000 0.01482 0.01329 2.14488 A8 2.12195 -0.00443 0.00000 -0.01428 -0.01412 2.10783 A9 2.01283 -0.00071 0.00000 -0.00917 -0.00891 2.00392 A10 1.97101 -0.00140 0.00000 -0.00313 -0.00440 1.96661 A11 1.86705 0.00501 0.00000 0.01666 0.01712 1.88417 A12 1.89367 -0.00273 0.00000 -0.02381 -0.02410 1.86957 A13 1.95581 0.01005 0.00000 -0.04037 -0.04009 1.91571 A14 1.90050 -0.00098 0.00000 0.00502 0.00565 1.90614 A15 1.87237 -0.01080 0.00000 0.04859 0.04861 1.92098 A16 1.99109 -0.00053 0.00000 -0.01016 -0.01086 1.98023 A17 1.92385 -0.00086 0.00000 -0.00744 -0.00697 1.91688 A18 1.89500 0.00096 0.00000 0.01805 0.01790 1.91289 A19 1.92584 0.00396 0.00000 -0.00171 -0.00200 1.92384 A20 1.85777 -0.00368 0.00000 0.00584 0.00643 1.86420 A21 1.86463 0.00004 0.00000 -0.00321 -0.00326 1.86137 A22 2.05126 -0.00039 0.00000 0.01149 0.01040 2.06166 A23 2.10343 0.00003 0.00000 0.02458 0.02317 2.12660 A24 2.01037 0.00147 0.00000 0.00961 0.00765 2.01802 A25 1.56786 0.08227 0.00000 -0.02593 -0.02593 1.54193 A26 1.76490 0.00764 0.00000 -0.05762 -0.06022 1.70468 A27 1.99135 -0.00215 0.00000 0.20009 0.19681 2.18816 A28 1.06759 -0.00468 0.00000 -0.03586 -0.03374 1.03385 A29 2.24572 0.00220 0.00000 0.03196 0.01433 2.26004 A30 1.87117 -0.00008 0.00000 -0.00369 -0.00688 1.86428 A31 2.12889 -0.00342 0.00000 -0.08621 -0.08713 2.04176 A32 1.86414 -0.00053 0.00000 -0.00722 -0.00596 1.85818 A33 2.17063 0.00064 0.00000 0.03543 0.03311 2.20374 A34 2.05237 0.00125 0.00000 0.03136 0.02741 2.07979 A35 1.89928 0.00164 0.00000 0.01110 0.01107 1.91035 A36 2.34022 -0.00003 0.00000 0.00500 0.00499 2.34521 A37 2.04369 -0.00161 0.00000 -0.01609 -0.01610 2.02759 A38 1.88158 -0.00242 0.00000 0.00553 0.00494 1.88652 A39 1.90581 0.00150 0.00000 -0.00615 -0.00434 1.90147 A40 2.36488 -0.00061 0.00000 -0.00403 -0.00516 2.35972 A41 2.01248 -0.00089 0.00000 0.01004 0.00901 2.02149 D1 -0.00414 -0.00125 0.00000 -0.05262 -0.05253 -0.05667 D2 3.00361 0.00015 0.00000 -0.01770 -0.01752 2.98608 D3 -2.98775 -0.00088 0.00000 -0.02469 -0.02482 -3.01257 D4 0.01999 0.00053 0.00000 0.01023 0.01019 0.03018 D5 0.59966 -0.00154 0.00000 0.06163 0.06168 0.66133 D6 -3.06901 0.00118 0.00000 0.15840 0.15941 -2.90960 D7 -2.69828 -0.00230 0.00000 0.02967 0.02911 -2.66917 D8 -0.08376 0.00042 0.00000 0.12644 0.12684 0.04308 D9 -0.42925 0.00130 0.00000 -0.03256 -0.03232 -0.46156 D10 2.91756 0.00434 0.00000 0.02057 0.02087 2.93843 D11 2.85162 -0.00070 0.00000 -0.06842 -0.06838 2.78324 D12 -0.08476 0.00234 0.00000 -0.01529 -0.01520 -0.09996 D13 0.24034 -0.00110 0.00000 0.10224 0.10271 0.34306 D14 2.40010 0.01428 0.00000 0.06101 0.06133 2.46143 D15 -1.86824 0.00292 0.00000 0.11441 0.11469 -1.75354 D16 -3.09451 -0.00442 0.00000 0.05142 0.05165 -3.04286 D17 -0.93476 0.01096 0.00000 0.01018 0.01027 -0.92449 D18 1.08009 -0.00041 0.00000 0.06359 0.06364 1.14373 D19 0.32316 -0.00015 0.00000 -0.09112 -0.09031 0.23285 D20 2.50106 0.00404 0.00000 -0.10706 -0.10646 2.39460 D21 -1.74517 0.00416 0.00000 -0.10460 -0.10394 -1.84912 D22 -1.78685 -0.01307 0.00000 -0.08091 -0.08064 -1.86749 D23 0.39105 -0.00888 0.00000 -0.09685 -0.09679 0.29426 D24 2.42800 -0.00876 0.00000 -0.09439 -0.09428 2.33373 D25 2.42785 -0.00518 0.00000 -0.11977 -0.11960 2.30825 D26 -1.67744 -0.00099 0.00000 -0.13571 -0.13575 -1.81318 D27 0.35952 -0.00087 0.00000 -0.13325 -0.13323 0.22628 D28 -0.74070 -0.00866 0.00000 0.13110 0.13188 -0.60882 D29 1.42838 -0.00043 0.00000 0.11273 0.11247 1.54086 D30 -2.76974 -0.00266 0.00000 0.12639 0.12586 -2.64388 D31 -0.75050 0.00196 0.00000 0.01523 0.01586 -0.73464 D32 2.89043 -0.00023 0.00000 -0.08089 -0.08048 2.80995 D33 -2.92734 0.00034 0.00000 0.03425 0.03474 -2.89260 D34 0.71360 -0.00185 0.00000 -0.06187 -0.06160 0.65200 D35 1.33892 0.00033 0.00000 0.03568 0.03605 1.37498 D36 -1.30333 -0.00186 0.00000 -0.06045 -0.06029 -1.36361 D37 -1.13708 -0.01795 0.00000 -0.14168 -0.14522 -1.28230 D38 1.33721 -0.00933 0.00000 0.02446 0.03263 1.36984 D39 -2.94612 -0.01358 0.00000 -0.16489 -0.16951 -3.11563 D40 -1.07093 0.00408 0.00000 0.08621 0.08452 -0.98641 D41 2.72614 0.00170 0.00000 -0.00963 -0.01059 2.71556 D42 2.87964 -0.00453 0.00000 -0.20184 -0.20460 2.67503 D43 0.39352 -0.00692 0.00000 -0.29768 -0.29970 0.09382 D44 0.02905 0.00106 0.00000 0.03411 0.03348 0.06253 D45 -2.45707 -0.00132 0.00000 -0.06173 -0.06162 -2.51869 D46 1.64484 0.00560 0.00000 -0.11031 -0.11113 1.53371 D47 -1.50258 0.00424 0.00000 -0.14316 -0.14217 -1.64474 D48 0.01402 -0.00212 0.00000 -0.03465 -0.03347 -0.01946 D49 -3.13340 -0.00348 0.00000 -0.06750 -0.06451 3.08527 D50 -2.86033 0.00193 0.00000 0.15931 0.15166 -2.70867 D51 0.27544 0.00057 0.00000 0.12646 0.12063 0.39606 D52 -0.06351 0.00026 0.00000 -0.02280 -0.02327 -0.08678 D53 3.07861 -0.00079 0.00000 -0.03421 -0.03383 3.04478 D54 2.47437 0.00225 0.00000 0.06857 0.06748 2.54186 D55 -0.66669 0.00120 0.00000 0.05716 0.05692 -0.60977 D56 0.07193 -0.00168 0.00000 0.00205 0.00300 0.07493 D57 -3.07010 -0.00084 0.00000 0.01126 0.01142 -3.05868 D58 -0.05421 0.00237 0.00000 0.02046 0.01922 -0.03499 D59 3.09190 0.00342 0.00000 0.04597 0.04355 3.13546 Item Value Threshold Converged? Maximum Force 0.082266 0.000450 NO RMS Force 0.008938 0.000300 NO Maximum Displacement 0.394012 0.001800 NO RMS Displacement 0.101969 0.001200 NO Predicted change in Energy=-9.620635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314774 -0.928595 2.346074 2 6 0 -0.571965 0.444216 2.479380 3 6 0 0.049933 1.312738 1.573381 4 6 0 1.351356 0.985247 0.887360 5 6 0 1.659296 -0.504226 0.894200 6 6 0 0.484277 -1.356422 1.284864 7 1 0 -0.256143 2.368004 1.504145 8 1 0 -1.315752 0.778404 3.218124 9 1 0 -0.878523 -1.646539 2.958656 10 1 0 1.288069 1.350600 -0.158844 11 1 0 2.163205 1.533407 1.438845 12 1 0 2.048652 -0.817263 -0.111276 13 1 0 2.477212 -0.717231 1.637274 14 1 0 0.548732 -2.415068 0.997770 15 6 0 -1.256256 0.723165 -0.143787 16 6 0 -1.103617 -0.692169 -0.215242 17 6 0 -0.296383 -0.968626 -1.435976 18 8 0 -0.074650 0.233512 -2.133535 19 1 0 -2.047755 1.311751 0.316843 20 1 0 -1.825977 -1.438733 0.126298 21 6 0 -0.615748 1.289570 -1.369684 22 8 0 -0.494058 2.406347 -1.845631 23 8 0 0.194957 -1.973520 -1.925106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403042 0.000000 3 C 2.398674 1.400686 0.000000 4 C 2.926880 2.554683 1.507175 0.000000 5 C 2.486962 2.896698 2.520455 1.520988 0.000000 6 C 1.395595 2.405164 2.719616 2.528488 1.503173 7 H 3.402917 2.179859 1.100937 2.208279 3.505802 8 H 2.162469 1.100293 2.203585 3.548057 3.987063 9 H 1.099325 2.166781 3.396813 4.023547 3.465168 10 H 3.746791 3.352832 2.129558 1.109969 2.164969 11 H 3.609002 3.122531 2.129017 1.124151 2.168527 12 H 3.411268 3.894927 3.371921 2.175440 1.122752 13 H 2.888297 3.369804 3.164892 2.174478 1.125396 14 H 2.184758 3.409785 3.804821 3.495502 2.212554 15 C 3.132747 2.725266 2.236604 2.816309 3.329317 16 C 2.690447 2.972374 2.923953 3.171174 2.983265 17 C 3.782307 4.171580 3.792201 3.454064 3.077348 18 O 4.634118 4.644427 3.862833 3.424092 3.566232 19 H 3.484271 2.758104 2.445237 3.462087 4.168134 20 H 2.733383 3.264206 3.630935 4.068212 3.689188 21 C 4.337937 3.941045 3.017500 3.009378 3.676779 22 O 5.359512 4.749920 3.630641 3.590866 4.540379 23 O 4.426587 5.082628 4.802076 4.242820 3.500229 6 7 8 9 10 6 C 0.000000 7 H 3.803637 0.000000 8 H 3.396333 2.566578 0.000000 9 H 2.177837 4.315034 2.477668 0.000000 10 H 3.171489 2.487014 4.302465 4.836918 0.000000 11 H 3.345688 2.560090 3.979825 4.655534 1.830817 12 H 2.164987 4.250599 4.995025 4.322099 2.297907 13 H 2.122393 4.124031 4.372938 3.724329 2.985972 14 H 1.098776 4.876681 4.313297 2.544164 4.008070 15 C 3.065156 2.534049 3.362891 3.922159 2.620591 16 C 2.283189 3.610977 3.741067 3.321914 3.145830 17 C 2.857059 4.447362 5.074630 4.484556 3.085509 18 O 3.811265 4.221577 5.520643 5.487369 2.646563 19 H 3.803603 2.394834 3.039362 4.134943 3.369794 20 H 2.585793 4.342130 3.838673 2.993844 4.190343 21 C 3.906143 3.090506 4.668970 5.236823 2.257073 22 O 4.991550 3.358433 5.382099 6.297211 2.671298 23 O 3.281527 5.550863 6.025623 5.011029 3.919738 11 12 13 14 15 11 H 0.000000 12 H 2.818093 0.000000 13 H 2.281085 1.803080 0.000000 14 H 4.288534 2.456160 2.647763 0.000000 15 C 3.854080 3.646422 4.380149 3.796003 0.000000 16 C 4.285011 3.156463 4.031722 2.677692 1.425333 17 C 4.535895 2.697579 4.147397 2.954579 2.335222 18 O 4.411307 3.114815 4.651335 4.148331 2.365386 19 H 4.363508 4.636435 5.131826 4.592884 1.088615 20 H 5.144898 3.931338 4.617473 2.711446 2.251962 21 C 3.958519 3.622342 4.757673 4.548098 1.494620 22 O 4.314030 4.457020 5.542185 5.693714 2.512035 23 O 5.242967 2.839558 4.413332 2.977134 3.542771 16 17 18 19 20 16 C 0.000000 17 C 1.489378 0.000000 18 O 2.365483 1.407440 0.000000 19 H 2.278202 3.367461 3.325672 0.000000 20 H 1.093532 2.236372 3.312159 2.765982 0.000000 21 C 2.344790 2.281630 1.411210 2.212580 3.338601 22 O 3.553946 3.405486 2.231593 2.878959 4.521853 23 O 2.500358 1.220850 2.233186 4.566080 2.928896 21 22 23 21 C 0.000000 22 O 1.220051 0.000000 23 O 3.407857 4.434444 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389847 0.516982 -0.699296 2 6 0 2.264264 -0.880228 -0.722953 3 6 0 1.327719 -1.463103 0.140216 4 6 0 0.893116 -0.819124 1.431722 5 6 0 1.181434 0.673829 1.468679 6 6 0 1.533981 1.248639 0.125238 7 1 0 1.048160 -2.522773 0.035284 8 1 0 2.827835 -1.453915 -1.473896 9 1 0 3.023817 1.015834 -1.446119 10 1 0 -0.196410 -0.994031 1.551606 11 1 0 1.458567 -1.325748 2.260764 12 1 0 0.303964 1.220454 1.906652 13 1 0 2.056691 0.872613 2.147595 14 1 0 1.431911 2.338785 0.033207 15 6 0 -0.439623 -0.781443 -1.049000 16 6 0 -0.261530 0.629656 -1.142025 17 6 0 -1.296319 1.244502 -0.264856 18 8 0 -2.138933 0.237869 0.242666 19 1 0 -0.195192 -1.559148 -1.770465 20 1 0 0.089867 1.180888 -2.018653 21 6 0 -1.637767 -1.010028 -0.185235 22 8 0 -2.264293 -1.989442 0.184547 23 8 0 -1.544267 2.385191 0.092672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185795 0.8380005 0.6534852 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0161314044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998735 0.024439 -0.003828 0.043769 Ang= 5.76 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) = -0.435603796186E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002970229 -0.010053766 -0.017582232 2 6 0.019970109 0.017033693 -0.012993589 3 6 -0.003459264 -0.008472252 0.009843049 4 6 -0.016828868 -0.006435427 0.019399284 5 6 -0.010405892 -0.004812471 -0.003050146 6 6 0.004498058 0.011756159 0.016426011 7 1 0.001144190 0.000665258 0.003207148 8 1 0.000685662 0.002914459 -0.003559890 9 1 -0.000830274 -0.000962227 -0.001303625 10 1 0.006841945 0.005355602 -0.005734113 11 1 0.000213426 0.000812620 -0.003063349 12 1 -0.001148573 -0.000160841 -0.000486050 13 1 -0.000402693 -0.000194010 0.000127942 14 1 -0.002053782 -0.000310647 -0.000769330 15 6 -0.001259537 -0.032342605 -0.011113314 16 6 -0.007521989 0.032602617 -0.008824831 17 6 0.000888208 -0.000959021 0.002121144 18 8 0.001864124 0.001570879 0.001728519 19 1 -0.001144151 -0.003265180 0.005530545 20 1 0.006145780 0.000894047 0.007173249 21 6 0.001273503 -0.005687668 0.002427039 22 8 -0.000568514 -0.000168251 0.001374954 23 8 -0.000871697 0.000219031 -0.000878417 ------------------------------------------------------------------- Cartesian Forces: Max 0.032602617 RMS 0.008886968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029801591 RMS 0.005649102 Search for a saddle point. Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19229 -0.00055 0.00512 0.00541 0.00792 Eigenvalues --- 0.01079 0.01270 0.01564 0.02036 0.02234 Eigenvalues --- 0.02579 0.02987 0.03228 0.03561 0.04112 Eigenvalues --- 0.04308 0.04431 0.04747 0.05141 0.05679 Eigenvalues --- 0.06210 0.06684 0.08425 0.08879 0.09248 Eigenvalues --- 0.09454 0.10105 0.11742 0.13021 0.13593 Eigenvalues --- 0.14735 0.15175 0.16738 0.19829 0.20298 Eigenvalues --- 0.23274 0.23634 0.26652 0.27383 0.30882 Eigenvalues --- 0.32087 0.32205 0.33174 0.34094 0.34231 Eigenvalues --- 0.35005 0.35911 0.36084 0.36310 0.37374 Eigenvalues --- 0.38238 0.39289 0.40280 0.46068 0.47870 Eigenvalues --- 0.49685 0.58236 0.67872 0.69957 1.16692 Eigenvalues --- 1.19154 1.84474 3.32964 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 R4 1 0.38923 -0.38277 -0.24727 0.20712 -0.18802 D14 D9 D13 D45 D55 1 -0.17722 0.17332 -0.17297 -0.16955 0.15177 RFO step: Lambda0=1.566476694D-03 Lambda=-1.33335422D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.08368999 RMS(Int)= 0.00548817 Iteration 2 RMS(Cart)= 0.00656640 RMS(Int)= 0.00225700 Iteration 3 RMS(Cart)= 0.00007077 RMS(Int)= 0.00225653 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00225653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65136 0.00527 0.00000 0.00594 0.00609 2.65746 R2 2.63729 -0.01744 0.00000 -0.02351 -0.02335 2.61394 R3 2.07742 0.00033 0.00000 0.00014 0.00014 2.07757 R4 2.64691 -0.02858 0.00000 -0.03723 -0.03724 2.60967 R5 2.07925 -0.00197 0.00000 -0.00236 -0.00236 2.07689 R6 2.84815 -0.01410 0.00000 0.00622 0.00621 2.85436 R7 2.08047 0.00012 0.00000 -0.00026 -0.00026 2.08021 R8 2.87425 -0.00186 0.00000 -0.01082 -0.01094 2.86331 R9 2.09754 0.00493 0.00000 0.01896 0.01896 2.11650 R10 2.12434 -0.00095 0.00000 -0.00007 -0.00007 2.12427 R11 2.84058 -0.01008 0.00000 -0.02933 -0.02948 2.81110 R12 2.12169 0.00008 0.00000 0.00337 0.00337 2.12506 R13 2.12669 -0.00017 0.00000 0.00076 0.00076 2.12745 R14 2.07638 0.00038 0.00000 0.00055 0.00055 2.07693 R15 4.95220 0.00287 0.00000 0.14888 0.14888 5.10108 R16 2.69349 -0.02980 0.00000 -0.02845 -0.02716 2.66633 R17 2.05718 0.00141 0.00000 0.01004 0.01004 2.06722 R18 2.82442 -0.00357 0.00000 -0.00297 -0.00228 2.82214 R19 2.81452 -0.00066 0.00000 -0.00467 -0.00440 2.81012 R20 2.06648 -0.00243 0.00000 -0.00335 -0.00335 2.06313 R21 2.65968 -0.00276 0.00000 0.01230 0.01099 2.67066 R22 2.30707 -0.00018 0.00000 -0.00291 -0.00291 2.30416 R23 2.66680 -0.00333 0.00000 -0.00276 -0.00376 2.66304 R24 2.30556 -0.00075 0.00000 -0.00044 -0.00044 2.30512 A1 2.06821 -0.00131 0.00000 -0.00176 -0.00191 2.06629 A2 2.08525 0.00160 0.00000 0.02192 0.02170 2.10695 A3 2.11429 -0.00015 0.00000 -0.01332 -0.01370 2.10059 A4 2.05315 0.00285 0.00000 0.00905 0.00877 2.06191 A5 2.07703 0.00255 0.00000 -0.01295 -0.01314 2.06389 A6 2.14848 -0.00573 0.00000 0.00720 0.00707 2.15555 A7 2.14488 -0.00161 0.00000 -0.02214 -0.02293 2.12195 A8 2.10783 0.00022 0.00000 -0.00723 -0.00744 2.10039 A9 2.00392 0.00129 0.00000 0.01744 0.01699 2.02091 A10 1.96661 0.00421 0.00000 0.01012 0.00967 1.97628 A11 1.88417 -0.00077 0.00000 -0.00914 -0.00932 1.87484 A12 1.86957 -0.00441 0.00000 -0.00068 -0.00087 1.86870 A13 1.91571 -0.00390 0.00000 0.01664 0.01692 1.93264 A14 1.90614 0.00399 0.00000 0.01718 0.01722 1.92336 A15 1.92098 0.00083 0.00000 -0.03636 -0.03654 1.88444 A16 1.98023 -0.00480 0.00000 0.00227 0.00161 1.98184 A17 1.91688 0.00194 0.00000 -0.00169 -0.00163 1.91525 A18 1.91289 0.00100 0.00000 -0.00230 -0.00212 1.91078 A19 1.92384 0.00083 0.00000 -0.00659 -0.00627 1.91758 A20 1.86420 0.00150 0.00000 0.01854 0.01862 1.88282 A21 1.86137 -0.00023 0.00000 -0.01059 -0.01065 1.85072 A22 2.06166 0.00095 0.00000 0.02084 0.02006 2.08172 A23 2.12660 -0.00120 0.00000 -0.01034 -0.01110 2.11550 A24 2.01802 0.00120 0.00000 0.01270 0.01235 2.03037 A25 1.54193 -0.01744 0.00000 -0.09866 -0.09866 1.44326 A26 1.70468 -0.00346 0.00000 0.02001 0.01796 1.72264 A27 2.18816 0.00324 0.00000 0.16622 0.16497 2.35314 A28 1.03385 0.00030 0.00000 -0.03537 -0.03299 1.00085 A29 2.26004 -0.00266 0.00000 -0.11255 -0.11891 2.14113 A30 1.86428 0.00114 0.00000 -0.00776 -0.01031 1.85398 A31 2.04176 0.00322 0.00000 0.03013 0.02268 2.06444 A32 1.85818 0.00513 0.00000 0.01611 0.01617 1.87435 A33 2.20374 -0.00241 0.00000 0.03848 0.03407 2.23781 A34 2.07979 -0.00048 0.00000 0.01506 0.01091 2.09070 A35 1.91035 -0.00208 0.00000 -0.01085 -0.01031 1.90004 A36 2.34521 0.00157 0.00000 0.01160 0.01129 2.35649 A37 2.02759 0.00050 0.00000 -0.00084 -0.00115 2.02644 A38 1.88652 -0.00594 0.00000 -0.00684 -0.00782 1.87870 A39 1.90147 0.00184 0.00000 0.00773 0.00898 1.91045 A40 2.35972 -0.00241 0.00000 -0.01934 -0.01999 2.33973 A41 2.02149 0.00060 0.00000 0.01196 0.01127 2.03277 D1 -0.05667 0.00430 0.00000 0.04136 0.04143 -0.01524 D2 2.98608 0.00035 0.00000 0.07774 0.07765 3.06373 D3 -3.01257 0.00349 0.00000 0.00211 0.00172 -3.01084 D4 0.03018 -0.00047 0.00000 0.03849 0.03794 0.06813 D5 0.66133 -0.00234 0.00000 -0.04314 -0.04303 0.61831 D6 -2.90960 0.00050 0.00000 0.02168 0.02143 -2.88817 D7 -2.66917 -0.00132 0.00000 0.00071 0.00044 -2.66873 D8 0.04308 0.00152 0.00000 0.06553 0.06490 0.10799 D9 -0.46156 -0.00249 0.00000 -0.04265 -0.04244 -0.50400 D10 2.93843 -0.00222 0.00000 0.01186 0.01162 2.95005 D11 2.78324 0.00111 0.00000 -0.07941 -0.07949 2.70375 D12 -0.09996 0.00138 0.00000 -0.02490 -0.02542 -0.12538 D13 0.34306 0.00036 0.00000 0.05756 0.05755 0.40061 D14 2.46143 -0.00239 0.00000 0.07860 0.07857 2.54000 D15 -1.75354 -0.00418 0.00000 0.03068 0.03076 -1.72278 D16 -3.04286 -0.00002 0.00000 0.00305 0.00280 -3.04006 D17 -0.92449 -0.00277 0.00000 0.02410 0.02382 -0.90067 D18 1.14373 -0.00456 0.00000 -0.02382 -0.02400 1.11973 D19 0.23285 -0.00002 0.00000 -0.06510 -0.06524 0.16761 D20 2.39460 -0.00093 0.00000 -0.07338 -0.07351 2.32109 D21 -1.84912 0.00051 0.00000 -0.08853 -0.08855 -1.93766 D22 -1.86749 0.00087 0.00000 -0.07175 -0.07186 -1.93935 D23 0.29426 -0.00003 0.00000 -0.08003 -0.08014 0.21412 D24 2.33373 0.00140 0.00000 -0.09518 -0.09517 2.23856 D25 2.30825 -0.00023 0.00000 -0.04809 -0.04820 2.26005 D26 -1.81318 -0.00113 0.00000 -0.05636 -0.05648 -1.86966 D27 0.22628 0.00030 0.00000 -0.07152 -0.07151 0.15478 D28 -0.60882 -0.01751 0.00000 -0.05620 -0.05579 -0.66461 D29 1.54086 -0.01524 0.00000 -0.03924 -0.03930 1.50156 D30 -2.64388 -0.01225 0.00000 -0.03034 -0.03070 -2.67457 D31 -0.73464 0.00175 0.00000 0.05984 0.05990 -0.67475 D32 2.80995 -0.00033 0.00000 0.00481 0.00437 2.81433 D33 -2.89260 0.00208 0.00000 0.06545 0.06565 -2.82695 D34 0.65200 0.00000 0.00000 0.01043 0.01012 0.66212 D35 1.37498 0.00109 0.00000 0.07108 0.07123 1.44621 D36 -1.36361 -0.00099 0.00000 0.01606 0.01571 -1.34790 D37 -1.28230 0.00261 0.00000 -0.02035 -0.02675 -1.30905 D38 1.36984 -0.00365 0.00000 0.05546 0.06560 1.43544 D39 -3.11563 -0.00071 0.00000 -0.00043 -0.00417 -3.11980 D40 -0.98641 -0.00042 0.00000 0.08007 0.07752 -0.90889 D41 2.71556 -0.00474 0.00000 -0.04814 -0.05357 2.66198 D42 2.67503 0.00374 0.00000 -0.12202 -0.11038 2.56466 D43 0.09382 -0.00058 0.00000 -0.25022 -0.24147 -0.14765 D44 0.06253 -0.00106 0.00000 0.04868 0.04786 0.11039 D45 -2.51869 -0.00538 0.00000 -0.07952 -0.08323 -2.60192 D46 1.53371 -0.00369 0.00000 -0.04043 -0.03969 1.49403 D47 -1.64474 -0.00270 0.00000 -0.02717 -0.02800 -1.67274 D48 -0.01946 0.00107 0.00000 -0.05815 -0.05793 -0.07738 D49 3.08527 0.00206 0.00000 -0.04488 -0.04624 3.03903 D50 -2.70867 -0.00106 0.00000 0.13628 0.14128 -2.56739 D51 0.39606 -0.00007 0.00000 0.14954 0.15296 0.54903 D52 -0.08678 0.00067 0.00000 -0.02373 -0.02285 -0.10963 D53 3.04478 -0.00045 0.00000 -0.03672 -0.03698 3.00780 D54 2.54186 0.00370 0.00000 0.10252 0.10377 2.64563 D55 -0.60977 0.00258 0.00000 0.08953 0.08964 -0.52013 D56 0.07493 -0.00058 0.00000 -0.01399 -0.01497 0.05996 D57 -3.05868 0.00030 0.00000 -0.00374 -0.00394 -3.06262 D58 -0.03499 -0.00058 0.00000 0.04363 0.04414 0.00915 D59 3.13546 -0.00127 0.00000 0.03398 0.03550 -3.11223 Item Value Threshold Converged? Maximum Force 0.029802 0.000450 NO RMS Force 0.005649 0.000300 NO Maximum Displacement 0.382635 0.001800 NO RMS Displacement 0.084950 0.001200 NO Predicted change in Energy=-7.400754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370482 -0.869714 2.297127 2 6 0 -0.571368 0.516237 2.425049 3 6 0 0.058789 1.351589 1.523834 4 6 0 1.369293 0.971670 0.875959 5 6 0 1.614915 -0.523352 0.856021 6 6 0 0.431378 -1.325677 1.266366 7 1 0 -0.209338 2.418012 1.472686 8 1 0 -1.267468 0.871898 3.197606 9 1 0 -0.944321 -1.579317 2.910195 10 1 0 1.361529 1.386097 -0.164521 11 1 0 2.184101 1.491283 1.450174 12 1 0 1.953879 -0.838855 -0.168740 13 1 0 2.461455 -0.774073 1.554544 14 1 0 0.435456 -2.385120 0.973945 15 6 0 -1.236236 0.659224 -0.065084 16 6 0 -1.073310 -0.735085 -0.207093 17 6 0 -0.229362 -0.963776 -1.409911 18 8 0 -0.014754 0.272918 -2.059386 19 1 0 -2.148037 1.109269 0.338344 20 1 0 -1.724205 -1.531831 0.158246 21 6 0 -0.618125 1.277049 -1.276080 22 8 0 -0.555746 2.415594 -1.709416 23 8 0 0.306046 -1.935472 -1.915734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406265 0.000000 3 C 2.390909 1.380978 0.000000 4 C 2.904691 2.524533 1.510464 0.000000 5 C 2.477610 2.884862 2.526442 1.515196 0.000000 6 C 1.383238 2.395975 2.715303 2.511953 1.487571 7 H 3.393348 2.157501 1.100802 2.222625 3.515650 8 H 2.156075 1.099042 2.188738 3.514613 3.967099 9 H 1.099400 2.183073 3.393883 3.999808 3.447373 10 H 3.761417 3.346435 2.132807 1.120004 2.179841 11 H 3.580157 3.081186 2.131171 1.124114 2.176176 12 H 3.388821 3.865346 3.354731 2.170516 1.124533 13 H 2.929239 3.408914 3.208144 2.168159 1.125800 14 H 2.167210 3.396656 3.795688 3.485641 2.207081 15 C 2.944014 2.581328 2.163589 2.787824 3.221177 16 C 2.604460 2.957352 2.938021 3.170540 2.898551 17 C 3.710915 4.124843 3.748440 3.395122 2.954620 18 O 4.517893 4.525394 3.742781 3.319652 3.433579 19 H 3.303469 2.681774 2.516781 3.560839 4.134398 20 H 2.616443 3.265274 3.654861 4.043805 3.557195 21 C 4.175850 3.778806 2.881542 2.945226 3.574040 22 O 5.184589 4.549902 3.458853 3.531976 4.464375 23 O 4.397923 5.061931 4.764088 4.168396 3.374885 6 7 8 9 10 6 C 0.000000 7 H 3.803721 0.000000 8 H 3.383061 2.546656 0.000000 9 H 2.158485 4.311064 2.489073 0.000000 10 H 3.204113 2.492573 4.298829 4.854329 0.000000 11 H 3.322812 2.566687 3.917969 4.620310 1.815194 12 H 2.148147 4.240397 4.963470 4.292749 2.302457 13 H 2.123329 4.162840 4.394740 3.753068 2.971760 14 H 1.099066 4.871814 4.295670 2.510411 4.046702 15 C 2.914366 2.551978 3.269763 3.734778 2.699374 16 C 2.187229 3.675612 3.769889 3.232159 3.229500 17 C 2.780289 4.443676 5.067205 4.421920 3.099006 18 O 3.716877 4.137007 5.437282 5.384386 2.593036 19 H 3.666548 2.599634 3.001187 3.910479 3.556201 20 H 2.432482 4.429879 3.901824 2.860717 4.259136 21 C 3.786776 3.004100 4.538684 5.078399 2.272990 22 O 4.881271 3.200903 5.193112 6.119732 2.668803 23 O 3.242426 5.540743 6.041814 4.997986 3.900464 11 12 13 14 15 11 H 0.000000 12 H 2.846652 0.000000 13 H 2.284656 1.797648 0.000000 14 H 4.279141 2.449954 2.652780 0.000000 15 C 3.832366 3.525878 4.283743 3.625212 0.000000 16 C 4.279483 3.029210 3.949614 2.528604 1.410960 17 C 4.475735 2.514489 4.008052 2.853939 2.335912 18 O 4.316988 2.947218 4.504253 4.058196 2.370336 19 H 4.488821 4.569249 5.125772 4.391944 1.093927 20 H 5.107166 3.757052 4.477007 2.461219 2.255817 21 C 3.915459 3.509765 4.658685 4.425395 1.493413 22 O 4.283004 4.389002 5.470916 5.588360 2.500347 23 O 5.157429 2.640059 4.247054 2.927316 3.540620 16 17 18 19 20 16 C 0.000000 17 C 1.487050 0.000000 18 O 2.359576 1.413255 0.000000 19 H 2.203221 3.321931 3.316549 0.000000 20 H 1.091760 2.239722 3.331251 2.680947 0.000000 21 C 2.323491 2.278233 1.409222 2.230504 3.342231 22 O 3.528686 3.408281 2.237457 2.904342 4.520578 23 O 2.502600 1.219308 2.236188 4.513739 2.930228 21 22 23 21 C 0.000000 22 O 1.219818 0.000000 23 O 3.403461 4.440387 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305707 0.529984 -0.718005 2 6 0 2.228885 -0.872223 -0.643870 3 6 0 1.307160 -1.429191 0.220602 4 6 0 0.871699 -0.716427 1.479110 5 6 0 1.074195 0.783885 1.416817 6 6 0 1.443552 1.278114 0.063236 7 1 0 1.087477 -2.507095 0.180261 8 1 0 2.862143 -1.464372 -1.319321 9 1 0 2.934025 1.018704 -1.476326 10 1 0 -0.207348 -0.964166 1.648497 11 1 0 1.465237 -1.153309 2.327920 12 1 0 0.145615 1.307574 1.774677 13 1 0 1.893493 1.082022 2.129060 14 1 0 1.293134 2.350993 -0.121834 15 6 0 -0.319367 -0.763017 -1.041039 16 6 0 -0.259776 0.642260 -1.152630 17 6 0 -1.315825 1.203524 -0.268854 18 8 0 -2.090206 0.140993 0.249460 19 1 0 -0.087026 -1.432085 -1.874731 20 1 0 0.126866 1.238174 -1.981687 21 6 0 -1.519395 -1.064693 -0.204853 22 8 0 -2.086066 -2.093041 0.125813 23 8 0 -1.625555 2.323331 0.101026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177985 0.8860190 0.6803742 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 470.9843488030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 0.008996 0.006647 -0.019297 Ang= 2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.459549602106E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 -0.004835756 0.004857617 0.007426741 2 6 0.006550617 -0.014867563 0.014194174 3 6 0.006682008 0.002182203 -0.013475199 4 6 -0.016112658 0.006673831 0.011078013 5 6 0.001822118 -0.000870346 -0.005061864 6 6 0.003641609 -0.002119311 -0.002795789 7 1 0.001562386 0.001277096 0.000329690 8 1 -0.002135049 0.003502257 -0.003456214 9 1 -0.002045399 0.001063611 -0.000207890 10 1 0.006103900 0.000958239 -0.001497905 11 1 0.000505649 -0.000805978 -0.001201135 12 1 -0.000082616 0.000078544 -0.000722665 13 1 -0.000737799 -0.000490851 0.000903347 14 1 0.001988878 -0.002874201 0.001253628 15 6 -0.012868194 -0.007394880 -0.014303184 16 6 0.008328262 0.000604637 0.000152909 17 6 -0.001427610 0.004645353 -0.000699046 18 8 0.000113611 -0.000896062 0.002900851 19 1 0.003378616 0.003602612 0.005766394 20 1 -0.001126708 0.001945767 0.001033717 21 6 -0.000240877 0.000191985 0.001651867 22 8 0.001061389 0.000922583 -0.001022065 23 8 -0.000126376 -0.002187143 -0.002248375 ------------------------------------------------------------------- Cartesian Forces: Max 0.016112658 RMS 0.005363755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028017517 RMS 0.003771418 Search for a saddle point. Step number 16 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19196 -0.00721 0.00523 0.00633 0.00853 Eigenvalues --- 0.01171 0.01272 0.01614 0.02050 0.02261 Eigenvalues --- 0.02770 0.03033 0.03282 0.03617 0.04241 Eigenvalues --- 0.04513 0.04782 0.05076 0.05141 0.05937 Eigenvalues --- 0.06172 0.06722 0.08460 0.08815 0.09222 Eigenvalues --- 0.09533 0.10012 0.11926 0.13045 0.13626 Eigenvalues --- 0.14869 0.15303 0.16892 0.19882 0.20397 Eigenvalues --- 0.23519 0.23944 0.26658 0.27557 0.30891 Eigenvalues --- 0.32174 0.32230 0.33193 0.34092 0.34238 Eigenvalues --- 0.35017 0.35970 0.36109 0.36398 0.37341 Eigenvalues --- 0.38278 0.39324 0.40358 0.46127 0.47869 Eigenvalues --- 0.49983 0.59068 0.68057 0.70518 1.16709 Eigenvalues --- 1.19154 1.84371 3.34200 Eigenvectors required to have negative eigenvalues: A25 R16 D41 R4 D42 1 -0.38649 0.38486 0.24129 0.19225 -0.19096 D14 D9 D13 D45 D55 1 0.17832 -0.17441 0.17372 0.16787 -0.14976 RFO step: Lambda0=3.489150438D-04 Lambda=-9.04097160D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.06931664 RMS(Int)= 0.00316910 Iteration 2 RMS(Cart)= 0.00539632 RMS(Int)= 0.00135451 Iteration 3 RMS(Cart)= 0.00001998 RMS(Int)= 0.00135442 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00135442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65746 -0.00467 0.00000 -0.03157 -0.03067 2.62679 R2 2.61394 0.00813 0.00000 0.03734 0.03772 2.65166 R3 2.07757 0.00027 0.00000 -0.00085 -0.00085 2.07671 R4 2.60967 0.01068 0.00000 0.05630 0.05661 2.66629 R5 2.07689 0.00006 0.00000 -0.00428 -0.00428 2.07261 R6 2.85436 -0.01007 0.00000 -0.01927 -0.01866 2.83570 R7 2.08021 0.00084 0.00000 0.00805 0.00805 2.08826 R8 2.86331 0.00506 0.00000 0.01204 0.01124 2.87455 R9 2.11650 0.00854 0.00000 -0.01075 -0.01075 2.10576 R10 2.12427 -0.00062 0.00000 0.00101 0.00101 2.12528 R11 2.81110 0.00171 0.00000 0.00687 0.00558 2.81668 R12 2.12506 0.00061 0.00000 0.00220 0.00220 2.12726 R13 2.12745 0.00012 0.00000 -0.00104 -0.00104 2.12641 R14 2.07693 0.00244 0.00000 0.00421 0.00421 2.08114 R15 5.10108 0.00216 0.00000 0.18121 0.18121 5.28229 R16 2.66633 -0.00213 0.00000 0.02602 0.02598 2.69231 R17 2.06722 0.00079 0.00000 0.00729 0.00729 2.07451 R18 2.82214 -0.00008 0.00000 0.01799 0.01814 2.84028 R19 2.81012 0.00006 0.00000 -0.02344 -0.02357 2.78654 R20 2.06313 -0.00040 0.00000 -0.00815 -0.00815 2.05498 R21 2.67066 -0.00271 0.00000 -0.00098 -0.00105 2.66962 R22 2.30416 0.00262 0.00000 0.00484 0.00484 2.30900 R23 2.66304 -0.00153 0.00000 -0.00350 -0.00340 2.65964 R24 2.30512 0.00128 0.00000 0.00293 0.00293 2.30805 A1 2.06629 -0.00248 0.00000 -0.01743 -0.01830 2.04799 A2 2.10695 -0.00016 0.00000 0.00967 0.01025 2.11720 A3 2.10059 0.00263 0.00000 0.01006 0.01003 2.11062 A4 2.06191 0.00331 0.00000 -0.01057 -0.01276 2.04916 A5 2.06389 0.00246 0.00000 0.10238 0.10052 2.16441 A6 2.15555 -0.00586 0.00000 -0.09713 -0.09690 2.05865 A7 2.12195 -0.00054 0.00000 -0.00159 -0.00605 2.11590 A8 2.10039 0.00058 0.00000 -0.02332 -0.02250 2.07789 A9 2.02091 -0.00080 0.00000 -0.00157 -0.00289 2.01802 A10 1.97628 -0.00070 0.00000 -0.02004 -0.02124 1.95504 A11 1.87484 0.00423 0.00000 0.05105 0.05166 1.92650 A12 1.86870 0.00002 0.00000 0.02094 0.02112 1.88983 A13 1.93264 0.00268 0.00000 -0.01641 -0.01493 1.91771 A14 1.92336 -0.00134 0.00000 -0.00479 -0.00565 1.91772 A15 1.88444 -0.00512 0.00000 -0.02937 -0.03031 1.85413 A16 1.98184 0.00252 0.00000 0.00756 0.00418 1.98602 A17 1.91525 -0.00094 0.00000 -0.00525 -0.00383 1.91142 A18 1.91078 -0.00024 0.00000 0.00314 0.00360 1.91438 A19 1.91758 0.00130 0.00000 -0.00659 -0.00577 1.91181 A20 1.88282 -0.00351 0.00000 -0.00191 -0.00064 1.88219 A21 1.85072 0.00071 0.00000 0.00290 0.00247 1.85319 A22 2.08172 -0.00215 0.00000 0.03795 0.03748 2.11921 A23 2.11550 0.00087 0.00000 -0.01259 -0.01300 2.10250 A24 2.03037 0.00104 0.00000 -0.00874 -0.00886 2.02150 A25 1.44326 0.02802 0.00000 -0.08536 -0.08536 1.35791 A26 1.72264 -0.00075 0.00000 -0.00252 -0.00284 1.71981 A27 2.35314 -0.00341 0.00000 0.01280 0.01215 2.36529 A28 1.00085 0.00033 0.00000 -0.04704 -0.04658 0.95427 A29 2.14113 0.00351 0.00000 0.00638 0.00630 2.14743 A30 1.85398 -0.00027 0.00000 -0.00435 -0.00473 1.84924 A31 2.06444 -0.00092 0.00000 0.00312 0.00325 2.06769 A32 1.87435 0.00030 0.00000 0.00485 0.00411 1.87846 A33 2.23781 -0.00294 0.00000 -0.05188 -0.05272 2.18509 A34 2.09070 0.00184 0.00000 0.06505 0.06583 2.15653 A35 1.90004 -0.00019 0.00000 0.00421 0.00370 1.90374 A36 2.35649 0.00046 0.00000 0.00206 0.00228 2.35878 A37 2.02644 -0.00026 0.00000 -0.00601 -0.00580 2.02063 A38 1.87870 0.00060 0.00000 0.01239 0.01198 1.89068 A39 1.91045 -0.00014 0.00000 -0.00962 -0.00980 1.90065 A40 2.33973 0.00129 0.00000 0.01731 0.01725 2.35698 A41 2.03277 -0.00114 0.00000 -0.00715 -0.00722 2.02555 D1 -0.01524 0.00045 0.00000 0.09373 0.09250 0.07726 D2 3.06373 -0.00144 0.00000 -0.00094 -0.00712 3.05662 D3 -3.01084 0.00029 0.00000 0.07508 0.07560 -2.93524 D4 0.06813 -0.00159 0.00000 -0.01960 -0.02401 0.04412 D5 0.61831 -0.00188 0.00000 -0.07506 -0.07604 0.54227 D6 -2.88817 -0.00243 0.00000 -0.02412 -0.02367 -2.91184 D7 -2.66873 -0.00196 0.00000 -0.05650 -0.05918 -2.72791 D8 0.10799 -0.00251 0.00000 -0.00556 -0.00681 0.10118 D9 -0.50400 -0.00153 0.00000 -0.13796 -0.13780 -0.64180 D10 2.95005 0.00148 0.00000 -0.03677 -0.03609 2.91397 D11 2.70375 0.00011 0.00000 -0.04583 -0.05179 2.65196 D12 -0.12538 0.00313 0.00000 0.05536 0.04992 -0.07546 D13 0.40061 0.00068 0.00000 0.15097 0.14953 0.55014 D14 2.54000 0.00663 0.00000 0.15347 0.15309 2.69310 D15 -1.72278 0.00278 0.00000 0.15499 0.15552 -1.56727 D16 -3.04006 -0.00197 0.00000 0.05042 0.04780 -2.99226 D17 -0.90067 0.00397 0.00000 0.05292 0.05136 -0.84931 D18 1.11973 0.00013 0.00000 0.05444 0.05379 1.17352 D19 0.16761 -0.00064 0.00000 -0.12470 -0.12384 0.04377 D20 2.32109 0.00215 0.00000 -0.13187 -0.13129 2.18980 D21 -1.93766 0.00233 0.00000 -0.12957 -0.12844 -2.06610 D22 -1.93935 -0.00756 0.00000 -0.16481 -0.16481 -2.10416 D23 0.21412 -0.00477 0.00000 -0.17197 -0.17225 0.04187 D24 2.23856 -0.00459 0.00000 -0.16967 -0.16941 2.06915 D25 2.26005 -0.00203 0.00000 -0.11476 -0.11502 2.14503 D26 -1.86966 0.00076 0.00000 -0.12193 -0.12246 -1.99212 D27 0.15478 0.00094 0.00000 -0.11963 -0.11962 0.03516 D28 -0.66461 -0.00072 0.00000 0.06178 0.06175 -0.60286 D29 1.50156 0.00295 0.00000 0.06061 0.06020 1.56176 D30 -2.67457 -0.00032 0.00000 0.02625 0.02668 -2.64789 D31 -0.67475 0.00052 0.00000 0.08724 0.08873 -0.58601 D32 2.81433 0.00104 0.00000 0.04014 0.04008 2.85441 D33 -2.82695 -0.00105 0.00000 0.09368 0.09512 -2.73183 D34 0.66212 -0.00054 0.00000 0.04657 0.04647 0.70859 D35 1.44621 -0.00064 0.00000 0.09475 0.09556 1.54177 D36 -1.34790 -0.00013 0.00000 0.04765 0.04691 -1.30099 D37 -1.30905 -0.00416 0.00000 -0.00806 -0.00813 -1.31717 D38 1.43544 -0.00490 0.00000 0.03977 0.04006 1.47550 D39 -3.11980 -0.00430 0.00000 -0.00442 -0.00464 -3.12444 D40 -0.90889 -0.00240 0.00000 -0.00190 -0.00241 -0.91131 D41 2.66198 -0.00104 0.00000 -0.06700 -0.06617 2.59581 D42 2.56466 0.00015 0.00000 -0.04419 -0.04459 2.52007 D43 -0.14765 0.00151 0.00000 -0.10929 -0.10834 -0.25599 D44 0.11039 -0.00225 0.00000 -0.05152 -0.05156 0.05883 D45 -2.60192 -0.00088 0.00000 -0.11662 -0.11532 -2.71723 D46 1.49403 0.00097 0.00000 0.00863 0.00864 1.50267 D47 -1.67274 0.00117 0.00000 0.03675 0.03663 -1.63611 D48 -0.07738 0.00162 0.00000 0.02259 0.02260 -0.05479 D49 3.03903 0.00181 0.00000 0.05071 0.05059 3.08962 D50 -2.56739 -0.00270 0.00000 0.01393 0.01438 -2.55301 D51 0.54903 -0.00250 0.00000 0.04206 0.04237 0.59140 D52 -0.10963 0.00213 0.00000 0.06534 0.06509 -0.04454 D53 3.00780 0.00220 0.00000 0.07965 0.07879 3.08659 D54 2.64563 -0.00045 0.00000 0.09142 0.09330 2.73893 D55 -0.52013 -0.00038 0.00000 0.10573 0.10700 -0.41313 D56 0.05996 -0.00113 0.00000 -0.05056 -0.05057 0.00939 D57 -3.06262 -0.00120 0.00000 -0.06192 -0.06139 -3.12401 D58 0.00915 -0.00030 0.00000 0.01902 0.01854 0.02769 D59 -3.11223 -0.00050 0.00000 -0.00397 -0.00389 -3.11611 Item Value Threshold Converged? Maximum Force 0.028018 0.000450 NO RMS Force 0.003771 0.000300 NO Maximum Displacement 0.260753 0.001800 NO RMS Displacement 0.069385 0.001200 NO Predicted change in Energy=-5.909943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362874 -0.903480 2.334334 2 6 0 -0.578409 0.466044 2.435070 3 6 0 -0.000824 1.288977 1.445160 4 6 0 1.350043 0.981414 0.868678 5 6 0 1.626888 -0.513849 0.830870 6 6 0 0.489518 -1.348281 1.312302 7 1 0 -0.325387 2.342374 1.366586 8 1 0 -1.280736 0.926294 3.140636 9 1 0 -0.930965 -1.617518 2.946795 10 1 0 1.441333 1.409644 -0.156012 11 1 0 2.127270 1.498461 1.495908 12 1 0 1.900571 -0.819245 -0.217474 13 1 0 2.522381 -0.749823 1.470080 14 1 0 0.530675 -2.415749 1.044608 15 6 0 -1.255285 0.680024 -0.058912 16 6 0 -1.098950 -0.728094 -0.209097 17 6 0 -0.265237 -0.960004 -1.403046 18 8 0 0.032981 0.282123 -2.006294 19 1 0 -2.179358 1.143624 0.310271 20 1 0 -1.754781 -1.481017 0.221637 21 6 0 -0.564958 1.300729 -1.240950 22 8 0 -0.417762 2.440040 -1.655730 23 8 0 0.207956 -1.944121 -1.951288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390036 0.000000 3 C 2.393445 1.410938 0.000000 4 C 2.938546 2.537344 1.500589 0.000000 5 C 2.524157 2.897755 2.505390 1.521146 0.000000 6 C 1.403199 2.385969 2.685743 2.522853 1.490525 7 H 3.387257 2.174003 1.105061 2.215218 3.500911 8 H 2.200151 1.096776 2.155077 3.476468 3.982877 9 H 1.098948 2.174256 3.401145 4.034355 3.498262 10 H 3.848055 3.418105 2.158269 1.114318 2.169837 11 H 3.559929 3.044439 2.138981 1.124650 2.177624 12 H 3.412037 3.851402 3.290023 2.173748 1.125697 13 H 3.015832 3.467627 3.244055 2.175602 1.125247 14 H 2.179169 3.386471 3.764031 3.499005 2.205582 15 C 3.005246 2.593047 2.051031 2.781904 3.244066 16 C 2.653603 2.947634 2.830375 3.175150 2.925342 17 C 3.739082 4.106437 3.638696 3.396905 2.961347 18 O 4.517013 4.487019 3.595474 3.238692 3.350166 19 H 3.403980 2.745345 2.460714 3.576982 4.183987 20 H 2.595081 3.173986 3.499464 4.015241 3.569631 21 C 4.205000 3.769616 2.744736 2.867005 3.519846 22 O 5.206030 4.545009 3.333812 3.409598 4.369123 23 O 4.446946 5.066300 4.693865 4.220820 3.435032 6 7 8 9 10 6 C 0.000000 7 H 3.779940 0.000000 8 H 3.413252 2.462769 0.000000 9 H 2.182161 4.306336 2.575052 0.000000 10 H 3.266198 2.511889 4.302462 4.941551 0.000000 11 H 3.289359 2.597006 3.827141 4.600783 1.790876 12 H 2.147363 4.178512 4.944140 4.320583 2.276537 13 H 2.124990 4.205018 4.479266 3.854762 2.911381 14 H 1.101291 4.845229 4.340944 2.528217 4.111499 15 C 3.006424 2.379110 3.209113 3.797125 2.795268 16 C 2.285283 3.536799 3.740422 3.283131 3.320508 17 C 2.844914 4.310473 5.023386 4.449342 3.175328 18 O 3.725551 3.968550 5.350860 5.391746 2.584242 19 H 3.786365 2.447450 2.977536 4.016671 3.660272 20 H 2.498809 4.239387 3.813191 2.850227 4.325932 21 C 3.827306 2.818096 4.455428 5.117356 2.283452 22 O 4.897321 3.025305 5.103066 6.157142 2.601365 23 O 3.329463 5.446722 6.031847 5.039348 3.998996 11 12 13 14 15 11 H 0.000000 12 H 2.891164 0.000000 13 H 2.282884 1.799807 0.000000 14 H 4.251332 2.453221 2.631203 0.000000 15 C 3.811690 3.497481 4.318917 3.740484 0.000000 16 C 4.274702 3.000917 3.991760 2.660006 1.424707 17 C 4.491333 2.473079 4.008722 2.956972 2.340210 18 O 4.258045 2.810833 4.398546 4.102952 2.368597 19 H 4.480925 4.558200 5.199678 4.533505 1.097785 20 H 5.056815 3.740636 4.515238 2.602752 2.235688 21 C 3.844162 3.408903 4.591961 4.498488 1.503011 22 O 4.158916 4.250433 5.346995 5.636492 2.519708 23 O 5.236248 2.671404 4.299845 3.049914 3.550816 16 17 18 19 20 16 C 0.000000 17 C 1.474576 0.000000 18 O 2.351961 1.412700 0.000000 19 H 2.222691 3.320326 3.317093 0.000000 20 H 1.087447 2.264904 3.356849 2.660238 0.000000 21 C 2.337945 2.286267 1.407423 2.244384 3.360499 22 O 3.548779 3.412830 2.232190 2.940931 4.548276 23 O 2.494385 1.221870 2.233786 4.510886 2.964525 21 22 23 21 C 0.000000 22 O 1.221367 0.000000 23 O 3.410429 4.438439 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364415 0.525695 -0.664482 2 6 0 2.228625 -0.857669 -0.656344 3 6 0 1.188659 -1.403612 0.125425 4 6 0 0.810597 -0.801789 1.447032 5 6 0 1.034084 0.702619 1.473340 6 6 0 1.518036 1.261319 0.179002 7 1 0 0.914375 -2.465203 -0.012240 8 1 0 2.777329 -1.531914 -1.325100 9 1 0 3.017678 1.031090 -1.389404 10 1 0 -0.252958 -1.031080 1.687822 11 1 0 1.427530 -1.294087 2.248202 12 1 0 0.080011 1.219357 1.773207 13 1 0 1.791838 0.959482 2.264549 14 1 0 1.424827 2.352480 0.062712 15 6 0 -0.325114 -0.745245 -1.091856 16 6 0 -0.238081 0.675132 -1.160756 17 6 0 -1.288304 1.229792 -0.286824 18 8 0 -2.042474 0.167730 0.259959 19 1 0 -0.130476 -1.399231 -1.951828 20 1 0 0.233546 1.235954 -1.964240 21 6 0 -1.510743 -1.044586 -0.217945 22 8 0 -2.079539 -2.061372 0.148600 23 8 0 -1.625082 2.352795 0.057288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2144139 0.8906197 0.6860387 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3086613601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.011270 0.006171 0.007938 Ang= -1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.461776129478E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-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 0.009446368 0.000484157 -0.003344231 2 6 0.007212581 0.006053632 -0.006076195 3 6 -0.006925680 0.002045767 -0.008489273 4 6 -0.008269509 -0.004425397 0.011863878 5 6 -0.002587027 -0.002516352 0.000046119 6 6 -0.012529208 0.004537460 -0.003438753 7 1 0.004512093 0.001967229 0.004224535 8 1 -0.002373304 -0.004177006 0.002062491 9 1 0.000175001 0.000169380 -0.000369852 10 1 0.002014401 0.003107684 -0.004348083 11 1 -0.000765067 -0.000624847 0.001049502 12 1 -0.000103992 -0.000391270 0.000101925 13 1 -0.000454622 -0.000049922 0.000843930 14 1 0.000042033 -0.000207361 0.000741864 15 6 0.002614054 -0.005469456 -0.007259523 16 6 0.010643199 0.005874932 0.010905158 17 6 -0.002102040 -0.000807604 -0.001494724 18 8 0.000307664 0.000909861 -0.000384940 19 1 0.003582775 0.000766263 0.003042267 20 1 -0.000598620 -0.002220453 -0.002063528 21 6 -0.002581922 -0.003447709 0.001135223 22 8 -0.001214604 -0.002073194 0.001668733 23 8 -0.000044573 0.000494206 -0.000416524 ------------------------------------------------------------------- Cartesian Forces: Max 0.012529208 RMS 0.004362521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065569532 RMS 0.007113950 Search for a saddle point. Step number 17 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20090 -0.00730 0.00519 0.00691 0.00982 Eigenvalues --- 0.01241 0.01292 0.01647 0.02133 0.02340 Eigenvalues --- 0.02771 0.03232 0.03325 0.03624 0.04239 Eigenvalues --- 0.04507 0.04938 0.05122 0.05414 0.05933 Eigenvalues --- 0.06199 0.06762 0.08455 0.08790 0.09206 Eigenvalues --- 0.09570 0.10501 0.11973 0.13046 0.13638 Eigenvalues --- 0.15069 0.15489 0.17053 0.19923 0.20555 Eigenvalues --- 0.23750 0.23991 0.26620 0.27694 0.30892 Eigenvalues --- 0.32188 0.32271 0.33190 0.34093 0.34281 Eigenvalues --- 0.34998 0.35984 0.36128 0.36376 0.37355 Eigenvalues --- 0.38322 0.39345 0.40305 0.46180 0.47874 Eigenvalues --- 0.49972 0.59595 0.68555 0.71038 1.16720 Eigenvalues --- 1.19155 1.84250 3.35218 Eigenvectors required to have negative eigenvalues: A25 R16 D14 D41 D13 1 0.41115 -0.38194 -0.21247 -0.21059 -0.20416 D9 R4 D42 D15 R2 1 0.20301 -0.19540 0.19305 -0.17328 -0.14805 RFO step: Lambda0=3.336940145D-03 Lambda=-1.44526338D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.09922511 RMS(Int)= 0.00497497 Iteration 2 RMS(Cart)= 0.01084058 RMS(Int)= 0.00162820 Iteration 3 RMS(Cart)= 0.00005533 RMS(Int)= 0.00162787 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00162787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62679 -0.00177 0.00000 0.01483 0.01501 2.64180 R2 2.65166 -0.00889 0.00000 -0.03092 -0.03076 2.62090 R3 2.07671 -0.00041 0.00000 0.00191 0.00191 2.07862 R4 2.66629 -0.00688 0.00000 -0.04411 -0.04412 2.62216 R5 2.07261 0.00109 0.00000 0.00392 0.00392 2.07652 R6 2.83570 -0.00436 0.00000 0.00484 0.00529 2.84099 R7 2.08826 0.00025 0.00000 0.00592 0.00592 2.09418 R8 2.87455 -0.00125 0.00000 0.00034 0.00015 2.87470 R9 2.10576 -0.00079 0.00000 0.03225 0.03225 2.13801 R10 2.12528 -0.00023 0.00000 0.00368 0.00368 2.12896 R11 2.81668 -0.00111 0.00000 -0.01017 -0.01073 2.80595 R12 2.12726 -0.00001 0.00000 0.00327 0.00327 2.13052 R13 2.12641 0.00013 0.00000 -0.00192 -0.00192 2.12448 R14 2.08114 0.00002 0.00000 0.00285 0.00285 2.08399 R15 5.28229 -0.00849 0.00000 0.14448 0.14448 5.42677 R16 2.69231 -0.00181 0.00000 -0.04953 -0.04892 2.64338 R17 2.07451 -0.00167 0.00000 -0.00782 -0.00782 2.06670 R18 2.84028 -0.00497 0.00000 -0.01991 -0.01911 2.82117 R19 2.78654 0.00066 0.00000 0.01579 0.01536 2.80190 R20 2.05498 0.00108 0.00000 0.00723 0.00723 2.06221 R21 2.66962 -0.00112 0.00000 0.00043 -0.00043 2.66918 R22 2.30900 -0.00023 0.00000 -0.00104 -0.00104 2.30796 R23 2.65964 -0.00133 0.00000 0.00241 0.00227 2.66191 R24 2.30805 -0.00265 0.00000 -0.00044 -0.00044 2.30761 A1 2.04799 0.00358 0.00000 0.01618 0.01567 2.06366 A2 2.11720 -0.00194 0.00000 -0.04986 -0.05010 2.06710 A3 2.11062 -0.00179 0.00000 0.02642 0.02540 2.13602 A4 2.04916 -0.00070 0.00000 0.00018 -0.00048 2.04868 A5 2.16441 -0.00491 0.00000 -0.03992 -0.04062 2.12379 A6 2.05865 0.00536 0.00000 0.04829 0.04801 2.10666 A7 2.11590 -0.00498 0.00000 -0.00983 -0.01043 2.10547 A8 2.07789 0.00384 0.00000 0.00984 0.01024 2.08812 A9 2.01802 -0.00009 0.00000 -0.00763 -0.00782 2.01020 A10 1.95504 0.00491 0.00000 0.00918 0.00886 1.96391 A11 1.92650 -0.00690 0.00000 -0.00428 -0.00490 1.92160 A12 1.88983 -0.00408 0.00000 -0.02987 -0.02981 1.86002 A13 1.91771 -0.00468 0.00000 0.03239 0.03261 1.95032 A14 1.91772 0.00437 0.00000 -0.01384 -0.01423 1.90349 A15 1.85413 0.00655 0.00000 0.00506 0.00504 1.85917 A16 1.98602 -0.00449 0.00000 -0.00176 -0.00302 1.98299 A17 1.91142 0.00141 0.00000 -0.00825 -0.00832 1.90310 A18 1.91438 0.00148 0.00000 0.00841 0.00890 1.92328 A19 1.91181 -0.00013 0.00000 -0.01452 -0.01410 1.89771 A20 1.88219 0.00237 0.00000 0.01837 0.01852 1.90071 A21 1.85319 -0.00037 0.00000 -0.00187 -0.00191 1.85128 A22 2.11921 -0.00231 0.00000 -0.00638 -0.00646 2.11274 A23 2.10250 0.00069 0.00000 -0.00028 -0.00049 2.10201 A24 2.02150 0.00089 0.00000 0.01141 0.01166 2.03316 A25 1.35791 -0.06557 0.00000 -0.04442 -0.04442 1.31349 A26 1.71981 -0.00720 0.00000 0.04142 0.04034 1.76015 A27 2.36529 0.00116 0.00000 -0.16779 -0.16977 2.19552 A28 0.95427 0.00697 0.00000 0.05042 0.05204 1.00632 A29 2.14743 0.00330 0.00000 0.08238 0.07768 2.22511 A30 1.84924 -0.00084 0.00000 0.02123 0.01890 1.86815 A31 2.06769 -0.00049 0.00000 -0.02142 -0.02207 2.04562 A32 1.87846 0.00028 0.00000 -0.01105 -0.01004 1.86843 A33 2.18509 0.00208 0.00000 0.05311 0.05250 2.23759 A34 2.15653 -0.00325 0.00000 -0.03854 -0.03862 2.11790 A35 1.90374 -0.00039 0.00000 0.00819 0.00763 1.91136 A36 2.35878 0.00085 0.00000 -0.00995 -0.00968 2.34909 A37 2.02063 -0.00045 0.00000 0.00183 0.00209 2.02273 A38 1.89068 -0.00179 0.00000 -0.01863 -0.01910 1.87158 A39 1.90065 0.00287 0.00000 0.00293 0.00417 1.90483 A40 2.35698 -0.00283 0.00000 -0.00963 -0.01037 2.34661 A41 2.02555 -0.00005 0.00000 0.00666 0.00596 2.03151 D1 0.07726 0.00048 0.00000 -0.06294 -0.06282 0.01445 D2 3.05662 -0.00077 0.00000 0.00450 0.00331 3.05992 D3 -2.93524 0.00193 0.00000 -0.00189 -0.00299 -2.93823 D4 0.04412 0.00067 0.00000 0.06555 0.06313 0.10725 D5 0.54227 0.00405 0.00000 0.02845 0.02810 0.57036 D6 -2.91184 0.00145 0.00000 0.04851 0.04855 -2.86329 D7 -2.72791 0.00260 0.00000 -0.03832 -0.04015 -2.76806 D8 0.10118 0.00000 0.00000 -0.01826 -0.01970 0.08148 D9 -0.64180 -0.00294 0.00000 0.03380 0.03359 -0.60821 D10 2.91397 0.00045 0.00000 0.05654 0.05690 2.97087 D11 2.65196 -0.00081 0.00000 -0.02132 -0.02345 2.62850 D12 -0.07546 0.00258 0.00000 0.00141 -0.00014 -0.07560 D13 0.55014 0.00354 0.00000 0.04237 0.04199 0.59214 D14 2.69310 -0.00401 0.00000 0.08742 0.08714 2.78023 D15 -1.56727 -0.00228 0.00000 0.07401 0.07390 -1.49336 D16 -2.99226 0.00120 0.00000 0.02432 0.02377 -2.96849 D17 -0.84931 -0.00636 0.00000 0.06937 0.06892 -0.78039 D18 1.17352 -0.00463 0.00000 0.05597 0.05568 1.22920 D19 0.04377 -0.00098 0.00000 -0.07291 -0.07290 -0.02913 D20 2.18980 -0.00326 0.00000 -0.09930 -0.09935 2.09045 D21 -2.06610 -0.00205 0.00000 -0.10148 -0.10139 -2.16749 D22 -2.10416 0.00783 0.00000 -0.09704 -0.09734 -2.20150 D23 0.04187 0.00554 0.00000 -0.12343 -0.12378 -0.08191 D24 2.06915 0.00675 0.00000 -0.12561 -0.12582 1.94333 D25 2.14503 0.00007 0.00000 -0.11403 -0.11412 2.03091 D26 -1.99212 -0.00222 0.00000 -0.14042 -0.14057 -2.13269 D27 0.03516 -0.00101 0.00000 -0.14260 -0.14261 -0.10745 D28 -0.60286 -0.01608 0.00000 -0.12184 -0.12190 -0.72477 D29 1.56176 -0.01784 0.00000 -0.09071 -0.09071 1.47105 D30 -2.64789 -0.01138 0.00000 -0.08706 -0.08700 -2.73489 D31 -0.58601 -0.00221 0.00000 0.05111 0.05088 -0.53513 D32 2.85441 0.00027 0.00000 0.03374 0.03310 2.88751 D33 -2.73183 -0.00076 0.00000 0.07407 0.07411 -2.65773 D34 0.70859 0.00172 0.00000 0.05670 0.05633 0.76492 D35 1.54177 -0.00155 0.00000 0.07389 0.07385 1.61562 D36 -1.30099 0.00093 0.00000 0.05652 0.05607 -1.24492 D37 -1.31717 0.00736 0.00000 0.16927 0.16482 -1.15236 D38 1.47550 -0.00162 0.00000 0.05792 0.06772 1.54322 D39 -3.12444 0.00352 0.00000 0.17277 0.16742 -2.95703 D40 -0.91131 -0.00732 0.00000 -0.10416 -0.10638 -1.01768 D41 2.59581 -0.00407 0.00000 -0.10292 -0.10621 2.48960 D42 2.52007 0.00033 0.00000 0.05403 0.06052 2.58059 D43 -0.25599 0.00358 0.00000 0.05527 0.06069 -0.19531 D44 0.05883 -0.00181 0.00000 -0.04192 -0.04205 0.01678 D45 -2.71723 0.00144 0.00000 -0.04068 -0.04188 -2.75912 D46 1.50267 -0.00448 0.00000 0.07901 0.07951 1.58217 D47 -1.63611 -0.00369 0.00000 0.10284 0.10227 -1.53384 D48 -0.05479 0.00194 0.00000 0.02702 0.02718 -0.02760 D49 3.08962 0.00273 0.00000 0.05085 0.04995 3.13957 D50 -2.55301 -0.00185 0.00000 -0.11076 -0.10722 -2.66023 D51 0.59140 -0.00106 0.00000 -0.08693 -0.08446 0.50694 D52 -0.04454 0.00104 0.00000 0.04323 0.04365 -0.00089 D53 3.08659 0.00115 0.00000 0.05109 0.05084 3.13743 D54 2.73893 -0.00078 0.00000 0.06560 0.06650 2.80543 D55 -0.41313 -0.00067 0.00000 0.07346 0.07369 -0.33944 D56 0.00939 0.00024 0.00000 -0.02529 -0.02576 -0.01637 D57 -3.12401 0.00014 0.00000 -0.03135 -0.03137 3.12781 D58 0.02769 -0.00132 0.00000 -0.00163 -0.00096 0.02674 D59 -3.11611 -0.00195 0.00000 -0.02040 -0.01913 -3.13524 Item Value Threshold Converged? Maximum Force 0.065570 0.000450 NO RMS Force 0.007114 0.000300 NO Maximum Displacement 0.321347 0.001800 NO RMS Displacement 0.099754 0.001200 NO Predicted change in Energy=-8.387906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362848 -0.880047 2.307506 2 6 0 -0.584319 0.492354 2.455202 3 6 0 -0.002732 1.336861 1.520340 4 6 0 1.342275 1.016067 0.930236 5 6 0 1.564615 -0.479792 0.765605 6 6 0 0.432451 -1.306830 1.254461 7 1 0 -0.282143 2.409089 1.501630 8 1 0 -1.264793 0.887932 3.221975 9 1 0 -0.964398 -1.575609 2.911027 10 1 0 1.480622 1.570367 -0.046308 11 1 0 2.112075 1.426187 1.643278 12 1 0 1.735467 -0.708382 -0.325103 13 1 0 2.502492 -0.793902 1.300030 14 1 0 0.424278 -2.364112 0.941001 15 6 0 -1.234571 0.637647 -0.113732 16 6 0 -1.036383 -0.745998 -0.167957 17 6 0 -0.224598 -1.021891 -1.377625 18 8 0 0.059005 0.191679 -2.042373 19 1 0 -2.103962 1.170535 0.281563 20 1 0 -1.621112 -1.530979 0.314513 21 6 0 -0.561287 1.223192 -1.310635 22 8 0 -0.426758 2.355479 -1.747658 23 8 0 0.230715 -2.031280 -1.892843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397979 0.000000 3 C 2.379914 1.387589 0.000000 4 C 2.898199 2.512282 1.503388 0.000000 5 C 2.500555 2.901331 2.515239 1.521227 0.000000 6 C 1.386920 2.390117 2.692430 2.515700 1.484846 7 H 3.387383 2.162056 1.108194 2.214890 3.506834 8 H 2.185293 1.098849 2.165617 3.473512 3.988731 9 H 1.099958 2.151443 3.367684 3.995129 3.492786 10 H 3.865663 3.418135 2.170081 1.131384 2.206674 11 H 3.447485 2.966783 2.120260 1.126596 2.168589 12 H 3.370908 3.814875 3.257302 2.168917 1.127425 13 H 3.038520 3.537977 3.296185 2.181476 1.124229 14 H 2.165491 3.386660 3.770301 3.502633 2.209478 15 C 2.987589 2.653933 2.162526 2.805924 3.139641 16 C 2.568956 2.935786 2.873514 3.157358 2.776255 17 C 3.690450 4.136774 3.743146 3.454647 2.844044 18 O 4.499778 4.553290 3.742750 3.341078 3.256144 19 H 3.367612 2.737508 2.444872 3.510155 4.051707 20 H 2.445192 3.122718 3.506805 3.955783 3.384869 21 C 4.189741 3.836167 2.887788 2.947533 3.424964 22 O 5.188166 4.600010 3.449231 3.477733 4.280283 23 O 4.395519 5.092986 4.800906 4.300194 3.354661 6 7 8 9 10 6 C 0.000000 7 H 3.792070 0.000000 8 H 3.401283 2.497820 0.000000 9 H 2.183493 4.281319 2.501192 0.000000 10 H 3.326999 2.491367 4.322580 4.961967 0.000000 11 H 3.231361 2.591996 3.766329 4.481367 1.809481 12 H 2.133310 4.138397 4.912387 4.302777 2.309842 13 H 2.133130 4.248999 4.551360 3.902013 2.906306 14 H 1.102801 4.857652 4.316433 2.535973 4.191750 15 C 2.903774 2.579636 3.345220 3.757747 2.871723 16 C 2.120207 3.648421 3.770085 3.189605 3.422815 17 C 2.727780 4.479403 5.087805 4.387077 3.376387 18 O 3.640619 4.194431 5.472712 5.357875 2.811770 19 H 3.676583 2.518254 3.070846 3.969131 3.621686 20 H 2.269553 4.327381 3.798873 2.678647 4.401057 21 C 3.737411 3.064818 4.599116 5.081162 2.426612 22 O 4.812844 3.252947 5.249120 6.119302 2.673779 23 O 3.235900 5.612696 6.076159 4.971227 4.236015 11 12 13 14 15 11 H 0.000000 12 H 2.927925 0.000000 13 H 2.280140 1.799083 0.000000 14 H 4.208113 2.462453 2.629341 0.000000 15 C 3.861207 3.267660 4.244255 3.588147 0.000000 16 C 4.232227 2.776556 3.831569 2.445733 1.398818 17 C 4.536406 2.246763 3.828687 2.756560 2.317658 18 O 4.395808 2.563132 4.256014 3.945378 2.364717 19 H 4.437859 4.317359 5.110353 4.395519 1.093649 20 H 4.944404 3.514598 4.303329 2.295695 2.244047 21 C 3.989194 3.158691 4.502331 4.348557 1.492900 22 O 4.336785 4.010751 5.271387 5.497971 2.504641 23 O 5.291290 2.544042 4.109321 2.859880 3.526397 16 17 18 19 20 16 C 0.000000 17 C 1.482703 0.000000 18 O 2.364857 1.412470 0.000000 19 H 2.239395 3.330413 3.322238 0.000000 20 H 1.091275 2.252278 3.368272 2.744524 0.000000 21 C 2.325755 2.271177 1.408625 2.217591 3.368945 22 O 3.533590 3.403590 2.237154 2.887013 4.558903 23 O 2.496542 1.221321 2.234590 4.519998 2.924378 21 22 23 21 C 0.000000 22 O 1.221132 0.000000 23 O 3.399680 4.438132 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.293223 0.703591 -0.622588 2 6 0 2.326178 -0.693751 -0.648987 3 6 0 1.384305 -1.368826 0.114264 4 6 0 0.928219 -0.813916 1.434959 5 6 0 0.887139 0.706722 1.445187 6 6 0 1.340038 1.322615 0.172267 7 1 0 1.268157 -2.464766 -0.002007 8 1 0 3.006146 -1.242542 -1.315275 9 1 0 2.893611 1.255706 -1.360565 10 1 0 -0.070435 -1.262132 1.720999 11 1 0 1.670405 -1.167126 2.205427 12 1 0 -0.167602 1.044744 1.655784 13 1 0 1.515952 1.106311 2.287097 14 1 0 1.101730 2.389928 0.030068 15 6 0 -0.290586 -0.721348 -1.090740 16 6 0 -0.231688 0.676221 -1.095460 17 6 0 -1.349842 1.161393 -0.251216 18 8 0 -2.072949 0.058104 0.253700 19 1 0 -0.004788 -1.402321 -1.897377 20 1 0 0.255953 1.328738 -1.821621 21 6 0 -1.467498 -1.106727 -0.257007 22 8 0 -1.970482 -2.169387 0.073029 23 8 0 -1.754826 2.263486 0.084946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2294687 0.8950147 0.6830833 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 472.2554503095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999353 -0.011123 0.004307 -0.033938 Ang= -4.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.451933546492E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 -0.005827478 0.005476382 0.012968723 2 6 0.004821190 -0.003863408 0.005303089 3 6 0.008763995 0.012471993 -0.010627020 4 6 -0.008230583 0.003181537 0.006378412 5 6 0.003636099 0.002553760 -0.005668372 6 6 0.002509894 -0.004918379 -0.003252702 7 1 0.000842343 -0.003362017 -0.001216674 8 1 -0.002641961 -0.001725229 -0.001614478 9 1 0.002241627 -0.002774135 -0.000501209 10 1 -0.000583352 -0.004722141 0.004360445 11 1 0.000078985 0.000105850 -0.001062803 12 1 0.004733660 0.000188944 0.001656586 13 1 -0.000789374 0.000629103 0.001497834 14 1 0.005175151 -0.002497989 0.003600199 15 6 -0.005629801 0.014259819 -0.001406094 16 6 0.000401489 -0.008983289 -0.000597705 17 6 -0.000324411 -0.003607202 -0.009809285 18 8 -0.002731608 -0.001649150 0.001938903 19 1 0.000319577 -0.001851294 0.003897866 20 1 -0.009594226 0.000297208 -0.006857054 21 6 0.004133000 0.002968925 0.001862377 22 8 -0.000844926 -0.001945791 -0.000368341 23 8 -0.000459287 -0.000233498 -0.000482698 ------------------------------------------------------------------- Cartesian Forces: Max 0.014259819 RMS 0.004883224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095311957 RMS 0.010954821 Search for a saddle point. Step number 18 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22354 -0.01240 0.00528 0.00709 0.01016 Eigenvalues --- 0.01180 0.01376 0.01621 0.02139 0.02375 Eigenvalues --- 0.02833 0.03242 0.03531 0.03696 0.04241 Eigenvalues --- 0.04524 0.04920 0.05190 0.05380 0.05944 Eigenvalues --- 0.06322 0.07106 0.08462 0.08900 0.09330 Eigenvalues --- 0.09788 0.10366 0.11959 0.13231 0.13711 Eigenvalues --- 0.15215 0.15611 0.17104 0.19950 0.20807 Eigenvalues --- 0.23745 0.24096 0.26599 0.27594 0.30888 Eigenvalues --- 0.32193 0.32500 0.33193 0.34115 0.34433 Eigenvalues --- 0.34984 0.36019 0.36181 0.36452 0.37620 Eigenvalues --- 0.38333 0.39358 0.40319 0.46592 0.47757 Eigenvalues --- 0.49991 0.59899 0.69307 0.73320 1.16720 Eigenvalues --- 1.19173 1.83844 3.39058 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 D9 1 0.40499 -0.37391 -0.23498 0.21185 0.19916 R4 D13 D14 D37 A27 1 -0.18900 -0.17582 -0.17154 0.16564 -0.15786 RFO step: Lambda0=2.863133740D-03 Lambda=-2.02835683D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17410391 RMS(Int)= 0.01049043 Iteration 2 RMS(Cart)= 0.02076535 RMS(Int)= 0.00170124 Iteration 3 RMS(Cart)= 0.00025542 RMS(Int)= 0.00169691 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00169691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64180 0.00123 0.00000 -0.01549 -0.01546 2.62633 R2 2.62090 0.00780 0.00000 0.02397 0.02426 2.64516 R3 2.07862 0.00025 0.00000 0.00088 0.00088 2.07950 R4 2.62216 0.01073 0.00000 0.06101 0.06074 2.68290 R5 2.07652 -0.00011 0.00000 0.00195 0.00195 2.07848 R6 2.84099 -0.00957 0.00000 -0.01198 -0.01225 2.82874 R7 2.09418 -0.00344 0.00000 -0.01092 -0.01092 2.08327 R8 2.87470 0.00067 0.00000 -0.00780 -0.00784 2.86686 R9 2.13801 0.00189 0.00000 -0.04708 -0.04708 2.09092 R10 2.12896 -0.00058 0.00000 0.00066 0.00066 2.12962 R11 2.80595 -0.00076 0.00000 0.02797 0.02823 2.83419 R12 2.13052 -0.00092 0.00000 -0.00875 -0.00875 2.12178 R13 2.12448 -0.00012 0.00000 0.00017 0.00017 2.12465 R14 2.08399 0.00133 0.00000 0.00869 0.00869 2.09268 R15 5.42677 0.01445 0.00000 0.05553 0.05553 5.48230 R16 2.64338 0.00986 0.00000 0.06995 0.06863 2.71201 R17 2.06670 0.00025 0.00000 0.00266 0.00266 2.06936 R18 2.82117 -0.00041 0.00000 -0.00150 -0.00200 2.81917 R19 2.80190 0.00535 0.00000 0.00434 0.00416 2.80606 R20 2.06221 0.00190 0.00000 0.00552 0.00552 2.06773 R21 2.66918 -0.00030 0.00000 -0.00442 -0.00332 2.66586 R22 2.30796 0.00023 0.00000 -0.00183 -0.00183 2.30613 R23 2.66191 0.00212 0.00000 0.00633 0.00728 2.66919 R24 2.30761 -0.00177 0.00000 -0.00219 -0.00219 2.30542 A1 2.06366 -0.00139 0.00000 0.00470 0.00497 2.06863 A2 2.06710 0.00469 0.00000 0.04186 0.04196 2.10906 A3 2.13602 -0.00296 0.00000 -0.04634 -0.04637 2.08965 A4 2.04868 0.00589 0.00000 0.00257 0.00207 2.05075 A5 2.12379 -0.00421 0.00000 -0.05717 -0.05670 2.06708 A6 2.10666 -0.00144 0.00000 0.05434 0.05449 2.16115 A7 2.10547 -0.00697 0.00000 -0.06651 -0.06910 2.03637 A8 2.08812 0.00152 0.00000 0.01796 0.01589 2.10401 A9 2.01020 0.00453 0.00000 0.01153 0.01143 2.02163 A10 1.96391 0.00561 0.00000 0.04999 0.04685 2.01076 A11 1.92160 -0.00151 0.00000 0.00770 0.00936 1.93096 A12 1.86002 0.00221 0.00000 0.00654 0.00734 1.86736 A13 1.95032 0.01025 0.00000 -0.07548 -0.07503 1.87529 A14 1.90349 -0.00980 0.00000 -0.00670 -0.00613 1.89736 A15 1.85917 -0.00812 0.00000 0.02024 0.01884 1.87801 A16 1.98299 0.00347 0.00000 -0.03686 -0.03949 1.94350 A17 1.90310 0.00048 0.00000 0.02464 0.02448 1.92758 A18 1.92328 -0.00310 0.00000 0.00203 0.00351 1.92678 A19 1.89771 0.00377 0.00000 0.02839 0.02991 1.92762 A20 1.90071 -0.00440 0.00000 -0.00272 -0.00265 1.89806 A21 1.85128 -0.00036 0.00000 -0.01365 -0.01401 1.83727 A22 2.11274 -0.00465 0.00000 0.00702 0.00399 2.11673 A23 2.10201 0.00310 0.00000 -0.00551 -0.00646 2.09556 A24 2.03316 0.00081 0.00000 -0.02331 -0.02289 2.01027 A25 1.31349 0.09531 0.00000 -0.04346 -0.04346 1.27003 A26 1.76015 0.01990 0.00000 0.10717 0.10322 1.86337 A27 2.19552 -0.01080 0.00000 -0.09906 -0.09556 2.09996 A28 1.00632 -0.00804 0.00000 -0.06801 -0.06291 0.94340 A29 2.22511 -0.00315 0.00000 0.00408 0.00520 2.23031 A30 1.86815 -0.00098 0.00000 -0.03632 -0.03604 1.83211 A31 2.04562 0.00015 0.00000 0.04898 0.04746 2.09308 A32 1.86843 -0.00005 0.00000 0.02645 0.01878 1.88721 A33 2.23759 -0.00253 0.00000 -0.05244 -0.05221 2.18538 A34 2.11790 0.00109 0.00000 -0.01776 -0.01886 2.09904 A35 1.91136 -0.00299 0.00000 -0.02589 -0.02827 1.88309 A36 2.34909 0.00154 0.00000 0.00346 0.00463 2.35372 A37 2.02273 0.00146 0.00000 0.02239 0.02356 2.04629 A38 1.87158 0.00447 0.00000 0.02403 0.02213 1.89371 A39 1.90483 -0.00055 0.00000 0.01330 0.00988 1.91471 A40 2.34661 0.00083 0.00000 0.00450 0.00524 2.35184 A41 2.03151 -0.00018 0.00000 -0.01643 -0.01562 2.01588 D1 0.01445 -0.00208 0.00000 -0.04539 -0.04436 -0.02991 D2 3.05992 0.00070 0.00000 -0.04534 -0.04292 3.01700 D3 -2.93823 -0.00370 0.00000 -0.04139 -0.04240 -2.98062 D4 0.10725 -0.00092 0.00000 -0.04134 -0.04096 0.06629 D5 0.57036 -0.00216 0.00000 0.03462 0.03271 0.60307 D6 -2.86329 -0.00504 0.00000 -0.05736 -0.05990 -2.92319 D7 -2.76806 0.00041 0.00000 0.04083 0.04082 -2.72723 D8 0.08148 -0.00248 0.00000 -0.05115 -0.05178 0.02970 D9 -0.60821 0.00459 0.00000 -0.02390 -0.02074 -0.62896 D10 2.97087 0.00588 0.00000 0.06976 0.07185 3.04272 D11 2.62850 0.00201 0.00000 -0.01750 -0.01563 2.61287 D12 -0.07560 0.00330 0.00000 0.07616 0.07696 0.00136 D13 0.59214 -0.00269 0.00000 0.13918 0.13990 0.73203 D14 2.78023 0.01378 0.00000 0.08314 0.08280 2.86303 D15 -1.49336 0.00467 0.00000 0.11437 0.11409 -1.37928 D16 -2.96849 -0.00448 0.00000 0.05212 0.05400 -2.91449 D17 -0.78039 0.01199 0.00000 -0.00391 -0.00311 -0.78350 D18 1.22920 0.00288 0.00000 0.02731 0.02819 1.25738 D19 -0.02913 -0.00243 0.00000 -0.16398 -0.16472 -0.19386 D20 2.09045 0.00508 0.00000 -0.13454 -0.13595 1.95451 D21 -2.16749 0.00317 0.00000 -0.13560 -0.13655 -2.30405 D22 -2.20150 -0.01269 0.00000 -0.15400 -0.15300 -2.35450 D23 -0.08191 -0.00519 0.00000 -0.12455 -0.12423 -0.20614 D24 1.94333 -0.00710 0.00000 -0.12562 -0.12483 1.81849 D25 2.03091 -0.00265 0.00000 -0.12963 -0.12985 1.90105 D26 -2.13269 0.00485 0.00000 -0.10018 -0.10108 -2.23377 D27 -0.10745 0.00294 0.00000 -0.10125 -0.10169 -0.20914 D28 -0.72477 0.01291 0.00000 0.05594 0.05734 -0.66742 D29 1.47105 0.02667 0.00000 0.07126 0.07008 1.54113 D30 -2.73489 0.01549 0.00000 0.03339 0.03317 -2.70172 D31 -0.53513 0.00281 0.00000 0.08220 0.08002 -0.45512 D32 2.88751 0.00516 0.00000 0.16811 0.16600 3.05352 D33 -2.65773 -0.00284 0.00000 0.05477 0.05427 -2.60345 D34 0.76492 -0.00048 0.00000 0.14068 0.14026 0.90518 D35 1.61562 -0.00207 0.00000 0.05714 0.05619 1.67182 D36 -1.24492 0.00028 0.00000 0.14305 0.14218 -1.10274 D37 -1.15236 -0.02603 0.00000 0.02187 0.01971 -1.13265 D38 1.54322 -0.01314 0.00000 0.06000 0.05660 1.59982 D39 -2.95703 -0.01246 0.00000 0.13290 0.13846 -2.81856 D40 -1.01768 0.00493 0.00000 -0.10715 -0.10385 -1.12154 D41 2.48960 0.00899 0.00000 0.02268 0.02497 2.51457 D42 2.58059 -0.00568 0.00000 -0.10969 -0.11103 2.46957 D43 -0.19531 -0.00162 0.00000 0.02014 0.01780 -0.17751 D44 0.01678 0.00130 0.00000 -0.15382 -0.15478 -0.13800 D45 -2.75912 0.00536 0.00000 -0.02400 -0.02596 -2.78507 D46 1.58217 0.01947 0.00000 0.23175 0.23354 1.81572 D47 -1.53384 0.01410 0.00000 0.16103 0.16293 -1.37091 D48 -0.02760 -0.00308 0.00000 0.09795 0.09676 0.06915 D49 3.13957 -0.00845 0.00000 0.02723 0.02614 -3.11747 D50 -2.66023 0.00427 0.00000 0.07249 0.07046 -2.58978 D51 0.50694 -0.00109 0.00000 0.00177 -0.00016 0.50678 D52 -0.00089 0.00092 0.00000 0.16319 0.16375 0.16286 D53 3.13743 0.00153 0.00000 0.15194 0.15261 -2.99315 D54 2.80543 -0.00370 0.00000 0.03444 0.03343 2.83886 D55 -0.33944 -0.00309 0.00000 0.02319 0.02229 -0.31715 D56 -0.01637 -0.00288 0.00000 -0.10080 -0.10106 -0.11743 D57 3.12781 -0.00336 0.00000 -0.09188 -0.09215 3.03566 D58 0.02674 0.00372 0.00000 0.00530 0.00471 0.03145 D59 -3.13524 0.00802 0.00000 0.06191 0.06052 -3.07471 Item Value Threshold Converged? Maximum Force 0.095312 0.000450 NO RMS Force 0.010955 0.000300 NO Maximum Displacement 0.924315 0.001800 NO RMS Displacement 0.178923 0.001200 NO Predicted change in Energy=-1.473941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270687 -0.900212 2.305986 2 6 0 -0.631348 0.437666 2.413421 3 6 0 -0.097757 1.339417 1.455421 4 6 0 1.302669 1.079594 0.994964 5 6 0 1.636764 -0.376750 0.732346 6 6 0 0.560728 -1.285465 1.247848 7 1 0 -0.422190 2.392833 1.435833 8 1 0 -1.377316 0.719795 3.170834 9 1 0 -0.764706 -1.668671 2.919455 10 1 0 1.518705 1.642064 0.066941 11 1 0 1.990938 1.469313 1.797718 12 1 0 1.803551 -0.549196 -0.364522 13 1 0 2.608791 -0.651023 1.226336 14 1 0 0.697619 -2.358823 1.012264 15 6 0 -1.218079 0.697463 -0.117944 16 6 0 -1.159146 -0.735760 -0.162788 17 6 0 -0.457781 -1.130534 -1.410660 18 8 0 0.084887 0.035498 -1.990303 19 1 0 -2.044199 1.324363 0.233724 20 1 0 -1.884711 -1.411832 0.299541 21 6 0 -0.370290 1.153911 -1.257462 22 8 0 -0.033941 2.241512 -1.696021 23 8 0 -0.258411 -2.186595 -1.988801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389797 0.000000 3 C 2.401938 1.419732 0.000000 4 C 2.848484 2.482844 1.496905 0.000000 5 C 2.527593 2.938301 2.544922 1.517077 0.000000 6 C 1.399760 2.397662 2.714166 2.491572 1.499786 7 H 3.409437 2.195929 1.102417 2.212261 3.522040 8 H 2.144064 1.099882 2.227969 3.470762 4.029059 9 H 1.100422 2.170371 3.411277 3.940896 3.495649 10 H 3.831242 3.402833 2.152306 1.106468 2.128923 11 H 3.314806 2.884401 2.120540 1.126946 2.160649 12 H 3.399601 3.823558 3.239448 2.179917 1.122797 13 H 3.085310 3.618413 3.367452 2.180486 1.124317 14 H 2.176897 3.398491 3.808673 3.491288 2.211099 15 C 3.053777 2.611428 2.035363 2.781863 3.166552 16 C 2.628925 2.879644 2.837518 3.270541 2.957577 17 C 3.728473 4.136782 3.800618 3.710913 3.089948 18 O 4.411359 4.479677 3.688709 3.388945 3.160868 19 H 3.519709 2.744715 2.298130 3.441064 4.085571 20 H 2.625386 3.075719 3.478309 4.104901 3.695876 21 C 4.114305 3.749205 2.732841 2.806732 3.214113 22 O 5.093382 4.527502 3.278633 3.221488 3.942527 23 O 4.483317 5.138617 4.931656 4.691249 3.777812 6 7 8 9 10 6 C 0.000000 7 H 3.811999 0.000000 8 H 3.387471 2.592595 0.000000 9 H 2.167462 4.337541 2.478559 0.000000 10 H 3.298892 2.490901 4.344153 4.930697 0.000000 11 H 3.152247 2.609029 3.713807 4.324213 1.802341 12 H 2.164818 4.104964 4.922093 4.316674 2.251426 13 H 2.144188 4.300673 4.642119 3.909315 2.791188 14 H 1.107401 4.900164 4.294493 2.500416 4.192244 15 C 2.993584 2.433504 3.292706 3.876845 2.901110 16 C 2.291295 3.589817 3.644074 3.244399 3.588553 17 C 2.851145 4.529669 5.025868 4.374207 3.711752 18 O 3.529446 4.189577 5.407738 5.266091 2.978110 19 H 3.824303 2.284208 3.071946 4.220013 3.580926 20 H 2.625914 4.231501 3.611871 2.860826 4.578605 21 C 3.618553 2.965040 4.562057 5.056597 2.358101 22 O 4.632447 3.159454 5.273193 6.093125 2.424476 23 O 3.458167 5.720673 6.026681 4.961407 4.694981 11 12 13 14 15 11 H 0.000000 12 H 2.963911 0.000000 13 H 2.281237 1.785947 0.000000 14 H 4.116338 2.528512 2.571961 0.000000 15 C 3.816189 3.277988 4.274393 3.779967 0.000000 16 C 4.316128 2.975412 4.016739 2.731786 1.435136 17 C 4.800950 2.558512 4.072780 2.951982 2.364475 18 O 4.476378 2.436973 4.145861 3.888910 2.375215 19 H 4.330059 4.321261 5.151479 4.657204 1.095056 20 H 5.056302 3.845569 4.650736 2.841337 2.251182 21 C 3.874145 2.902327 4.278079 4.316409 1.491842 22 O 4.111282 3.596848 4.887838 5.388234 2.505314 23 O 5.723894 3.093711 4.573394 3.154369 3.569154 16 17 18 19 20 16 C 0.000000 17 C 1.484905 0.000000 18 O 2.341424 1.410711 0.000000 19 H 2.276982 3.353690 3.337734 0.000000 20 H 1.094196 2.245004 3.349248 2.741630 0.000000 21 C 2.321953 2.291247 1.412476 2.248257 3.361662 22 O 3.532852 3.410538 2.228726 2.933635 4.555715 23 O 2.500113 1.220352 2.248455 4.522773 2.912321 21 22 23 21 C 0.000000 22 O 1.219976 0.000000 23 O 3.421455 4.443449 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.144460 1.139941 -0.415008 2 6 0 2.326011 -0.169199 -0.844806 3 6 0 1.508112 -1.170903 -0.258914 4 6 0 1.175738 -1.003900 1.191038 5 6 0 0.827661 0.410414 1.615400 6 6 0 1.149982 1.399667 0.535193 7 1 0 1.543607 -2.209428 -0.627059 8 1 0 3.022687 -0.355962 -1.675169 9 1 0 2.636272 1.977072 -0.932947 10 1 0 0.325919 -1.653678 1.473647 11 1 0 2.075734 -1.345915 1.776734 12 1 0 -0.256482 0.479056 1.899295 13 1 0 1.395318 0.691741 2.544221 14 1 0 0.840407 2.442310 0.743508 15 6 0 -0.221777 -0.630207 -1.185108 16 6 0 -0.380743 0.790348 -1.057178 17 6 0 -1.577588 1.047512 -0.216719 18 8 0 -1.997343 -0.184152 0.328181 19 1 0 0.093488 -1.193109 -2.069922 20 1 0 -0.055040 1.530577 -1.794230 21 6 0 -1.224336 -1.216117 -0.248529 22 8 0 -1.532361 -2.349734 0.080670 23 8 0 -2.218675 2.040387 0.087364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113871 0.8898984 0.6865042 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1201053309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994941 -0.068348 -0.011245 -0.072758 Ang= -11.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.427850278357E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443498 0.000559906 -0.006511146 2 6 0.007880159 0.002946034 0.000374952 3 6 -0.006481461 -0.014228582 0.003166386 4 6 0.002832902 0.000318173 0.006887312 5 6 -0.014494394 -0.008269665 0.006751037 6 6 -0.002880927 0.000437302 -0.009012403 7 1 0.001253102 0.000296526 0.002153410 8 1 -0.000078625 0.004911846 -0.003940525 9 1 0.000501114 0.000675973 0.000841110 10 1 0.002913537 0.010079807 -0.007085642 11 1 -0.000370943 0.001000493 -0.000460161 12 1 -0.001907968 -0.000649126 -0.001419254 13 1 -0.001185628 0.000105884 0.002164830 14 1 -0.002625380 0.003698778 -0.000620944 15 6 0.017391193 -0.013840821 0.008383344 16 6 0.002509484 0.004471428 0.002920834 17 6 -0.000215544 0.008504106 0.012483211 18 8 -0.000661878 0.001540511 -0.003091780 19 1 -0.003868770 -0.004465892 -0.003537196 20 1 0.003346517 0.001845811 0.000709936 21 6 -0.007198536 -0.004199567 -0.009856429 22 8 0.001292251 0.002586085 -0.000331721 23 8 0.001606296 0.001674988 -0.000969159 ------------------------------------------------------------------- Cartesian Forces: Max 0.017391193 RMS 0.005599453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.087498996 RMS 0.010008536 Search for a saddle point. Step number 19 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23861 -0.00428 0.00553 0.00704 0.01071 Eigenvalues --- 0.01150 0.01564 0.01655 0.02137 0.02485 Eigenvalues --- 0.02910 0.03323 0.03539 0.03703 0.04241 Eigenvalues --- 0.04560 0.04639 0.05175 0.05370 0.06116 Eigenvalues --- 0.06414 0.07257 0.08479 0.09018 0.09433 Eigenvalues --- 0.10151 0.10571 0.11980 0.13430 0.13881 Eigenvalues --- 0.15176 0.15759 0.17452 0.20005 0.20862 Eigenvalues --- 0.23718 0.24123 0.26358 0.27467 0.30912 Eigenvalues --- 0.32192 0.32583 0.33182 0.34110 0.34413 Eigenvalues --- 0.34906 0.35974 0.36207 0.36469 0.37999 Eigenvalues --- 0.38444 0.39369 0.40208 0.46902 0.47614 Eigenvalues --- 0.49851 0.60023 0.69389 0.76644 1.16706 Eigenvalues --- 1.19163 1.82695 3.42034 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 D13 1 -0.41675 0.36940 0.22422 -0.22104 0.20034 D9 R4 D14 D50 D15 1 -0.19299 0.18634 0.18425 0.16030 0.15229 RFO step: Lambda0=4.675188508D-03 Lambda=-1.59823677D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.07801817 RMS(Int)= 0.00413586 Iteration 2 RMS(Cart)= 0.00840836 RMS(Int)= 0.00116237 Iteration 3 RMS(Cart)= 0.00003388 RMS(Int)= 0.00116214 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62633 -0.00364 0.00000 0.00432 0.00523 2.63156 R2 2.64516 -0.00376 0.00000 -0.00281 -0.00269 2.64247 R3 2.07950 -0.00023 0.00000 -0.00055 -0.00055 2.07895 R4 2.68290 -0.01441 0.00000 -0.06507 -0.06430 2.61860 R5 2.07848 -0.00140 0.00000 -0.00336 -0.00336 2.07512 R6 2.82874 -0.00121 0.00000 0.00323 0.00376 2.83250 R7 2.08327 -0.00012 0.00000 0.00461 0.00461 2.08788 R8 2.86686 0.00289 0.00000 0.01708 0.01605 2.88291 R9 2.09092 0.00782 0.00000 0.06029 0.06029 2.15121 R10 2.12962 -0.00021 0.00000 -0.00779 -0.00779 2.12183 R11 2.83419 -0.00357 0.00000 -0.03573 -0.03688 2.79731 R12 2.12178 0.00120 0.00000 0.00795 0.00795 2.12972 R13 2.12465 -0.00010 0.00000 -0.00022 -0.00022 2.12444 R14 2.09268 -0.00378 0.00000 -0.01357 -0.01357 2.07911 R15 5.48230 -0.01321 0.00000 0.15194 0.15194 5.63424 R16 2.71201 -0.01089 0.00000 -0.08694 -0.08676 2.62526 R17 2.06936 -0.00077 0.00000 -0.00488 -0.00488 2.06447 R18 2.81917 0.00453 0.00000 0.03091 0.03107 2.85024 R19 2.80606 -0.00579 0.00000 -0.02450 -0.02456 2.78151 R20 2.06773 -0.00306 0.00000 -0.00737 -0.00737 2.06036 R21 2.66586 -0.00300 0.00000 0.00804 0.00783 2.67368 R22 2.30613 -0.00073 0.00000 0.00265 0.00265 2.30878 R23 2.66919 -0.00696 0.00000 -0.01938 -0.01946 2.64973 R24 2.30542 0.00278 0.00000 0.00123 0.00123 2.30665 A1 2.06863 -0.00148 0.00000 -0.00575 -0.00681 2.06182 A2 2.10906 -0.00009 0.00000 0.04345 0.04338 2.15244 A3 2.08965 0.00134 0.00000 -0.02767 -0.02829 2.06136 A4 2.05075 -0.00154 0.00000 0.00091 0.00028 2.05102 A5 2.06708 0.00647 0.00000 0.07615 0.07421 2.14129 A6 2.16115 -0.00530 0.00000 -0.08406 -0.08438 2.07677 A7 2.03637 0.00759 0.00000 0.02775 0.02608 2.06245 A8 2.10401 -0.00264 0.00000 0.01506 0.01610 2.12011 A9 2.02163 -0.00557 0.00000 -0.02313 -0.02391 1.99772 A10 2.01076 -0.00978 0.00000 -0.06229 -0.06196 1.94880 A11 1.93096 -0.00694 0.00000 -0.03585 -0.03394 1.89702 A12 1.86736 -0.00178 0.00000 -0.01458 -0.01488 1.85247 A13 1.87529 0.00518 0.00000 0.07196 0.07095 1.94624 A14 1.89736 0.01066 0.00000 0.01795 0.01485 1.91220 A15 1.87801 0.00377 0.00000 0.02837 0.02633 1.90434 A16 1.94350 0.00203 0.00000 0.03445 0.03181 1.97532 A17 1.92758 -0.00068 0.00000 -0.01149 -0.01008 1.91750 A18 1.92678 -0.00020 0.00000 -0.01822 -0.01858 1.90820 A19 1.92762 -0.00508 0.00000 -0.02929 -0.02867 1.89894 A20 1.89806 0.00240 0.00000 0.01979 0.02106 1.91912 A21 1.83727 0.00151 0.00000 0.00298 0.00260 1.83987 A22 2.11673 -0.00005 0.00000 0.00769 0.00655 2.12328 A23 2.09556 -0.00050 0.00000 0.00622 0.00562 2.10118 A24 2.01027 0.00067 0.00000 0.01088 0.01027 2.02054 A25 1.27003 -0.08750 0.00000 -0.00720 -0.00720 1.26283 A26 1.86337 -0.01472 0.00000 0.02321 0.02142 1.88479 A27 2.09996 0.00998 0.00000 -0.04369 -0.04631 2.05365 A28 0.94340 0.01036 0.00000 0.04031 0.03993 0.98334 A29 2.23031 0.00026 0.00000 -0.03322 -0.03632 2.19400 A30 1.83211 -0.00028 0.00000 0.02821 0.02760 1.85971 A31 2.09308 -0.00015 0.00000 0.04043 0.04151 2.13459 A32 1.88721 -0.00171 0.00000 -0.00643 -0.00654 1.88067 A33 2.18538 0.00142 0.00000 0.01920 0.01926 2.20464 A34 2.09904 0.00048 0.00000 -0.01096 -0.01108 2.08796 A35 1.88309 0.00642 0.00000 0.01812 0.01735 1.90044 A36 2.35372 -0.00052 0.00000 0.01614 0.01571 2.36943 A37 2.04629 -0.00588 0.00000 -0.03356 -0.03391 2.01238 A38 1.89371 -0.00577 0.00000 -0.01068 -0.01115 1.88256 A39 1.91471 0.00183 0.00000 -0.02449 -0.02455 1.89016 A40 2.35184 -0.00128 0.00000 0.00222 0.00206 2.35391 A41 2.01588 -0.00041 0.00000 0.02333 0.02318 2.03906 D1 -0.02991 0.00082 0.00000 -0.00852 -0.00862 -0.03853 D2 3.01700 -0.00366 0.00000 -0.09190 -0.09568 2.92132 D3 -2.98062 0.00203 0.00000 -0.06509 -0.06493 -3.04556 D4 0.06629 -0.00245 0.00000 -0.14847 -0.15199 -0.08570 D5 0.60307 0.00173 0.00000 -0.05357 -0.05323 0.54983 D6 -2.92319 0.00222 0.00000 0.02427 0.02565 -2.89754 D7 -2.72723 0.00038 0.00000 0.01031 0.00804 -2.71920 D8 0.02970 0.00086 0.00000 0.08816 0.08692 0.11661 D9 -0.62896 -0.00685 0.00000 -0.01923 -0.01953 -0.64848 D10 3.04272 -0.00404 0.00000 -0.05205 -0.05164 2.99107 D11 2.61287 -0.00281 0.00000 0.05926 0.05503 2.66790 D12 0.00136 0.00000 0.00000 0.02645 0.02291 0.02427 D13 0.73203 0.00363 0.00000 0.07297 0.07200 0.80404 D14 2.86303 -0.00221 0.00000 0.09421 0.09518 2.95821 D15 -1.37928 -0.00244 0.00000 0.10053 0.10051 -1.27877 D16 -2.91449 0.00161 0.00000 0.11502 0.11292 -2.80157 D17 -0.78350 -0.00423 0.00000 0.13626 0.13610 -0.64739 D18 1.25738 -0.00446 0.00000 0.14258 0.14143 1.39881 D19 -0.19386 0.00252 0.00000 -0.10344 -0.10292 -0.29678 D20 1.95451 -0.00305 0.00000 -0.12503 -0.12489 1.82962 D21 -2.30405 -0.00173 0.00000 -0.13909 -0.13833 -2.44238 D22 -2.35450 0.01433 0.00000 -0.06938 -0.06830 -2.42280 D23 -0.20614 0.00876 0.00000 -0.09097 -0.09027 -0.29641 D24 1.81849 0.01008 0.00000 -0.10504 -0.10371 1.71478 D25 1.90105 0.00163 0.00000 -0.15028 -0.15073 1.75032 D26 -2.23377 -0.00394 0.00000 -0.17187 -0.17270 -2.40647 D27 -0.20914 -0.00262 0.00000 -0.18593 -0.18614 -0.39528 D28 -0.66742 -0.01817 0.00000 -0.07099 -0.07107 -0.73849 D29 1.54113 -0.03152 0.00000 -0.12310 -0.12392 1.41721 D30 -2.70172 -0.01446 0.00000 -0.05050 -0.04960 -2.75133 D31 -0.45512 -0.00219 0.00000 0.11273 0.11386 -0.34125 D32 3.05352 -0.00242 0.00000 0.03939 0.03933 3.09285 D33 -2.60345 0.00086 0.00000 0.12414 0.12544 -2.47801 D34 0.90518 0.00064 0.00000 0.05080 0.05091 0.95609 D35 1.67182 0.00047 0.00000 0.12536 0.12648 1.79829 D36 -1.10274 0.00024 0.00000 0.05202 0.05194 -1.05079 D37 -1.13265 0.01303 0.00000 0.12534 0.12522 -1.00743 D38 1.59982 0.00282 0.00000 0.00371 0.00490 1.60472 D39 -2.81856 0.00088 0.00000 0.09724 0.09618 -2.72238 D40 -1.12154 -0.00719 0.00000 -0.05318 -0.05327 -1.17480 D41 2.51457 -0.00759 0.00000 -0.05241 -0.05208 2.46249 D42 2.46957 0.00145 0.00000 0.08205 0.08063 2.55019 D43 -0.17751 0.00105 0.00000 0.08282 0.08181 -0.09570 D44 -0.13800 0.00187 0.00000 -0.00282 -0.00284 -0.14084 D45 -2.78507 0.00147 0.00000 -0.00205 -0.00165 -2.78673 D46 1.81572 -0.01614 0.00000 0.05397 0.05364 1.86936 D47 -1.37091 -0.01217 0.00000 0.08602 0.08623 -1.28468 D48 0.06915 0.00049 0.00000 0.03879 0.03907 0.10823 D49 -3.11747 0.00446 0.00000 0.07085 0.07166 -3.04581 D50 -2.58978 0.00071 0.00000 -0.01072 -0.01196 -2.60173 D51 0.50678 0.00467 0.00000 0.02133 0.02064 0.52742 D52 0.16286 -0.00267 0.00000 -0.03311 -0.03346 0.12940 D53 -2.99315 -0.00033 0.00000 0.03058 0.03131 -2.96184 D54 2.83886 -0.00193 0.00000 -0.02381 -0.02449 2.81437 D55 -0.31715 0.00041 0.00000 0.03989 0.04028 -0.27687 D56 -0.11743 0.00326 0.00000 0.05784 0.05848 -0.05894 D57 3.03566 0.00137 0.00000 0.00668 0.00814 3.04380 D58 0.03145 -0.00251 0.00000 -0.06028 -0.05922 -0.02777 D59 -3.07471 -0.00559 0.00000 -0.08518 -0.08477 3.12370 Item Value Threshold Converged? Maximum Force 0.087499 0.000450 NO RMS Force 0.010009 0.000300 NO Maximum Displacement 0.429019 0.001800 NO RMS Displacement 0.078956 0.001200 NO Predicted change in Energy=-7.652306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278840 -0.884856 2.343665 2 6 0 -0.607678 0.463592 2.456720 3 6 0 -0.071595 1.333880 1.521095 4 6 0 1.328991 1.088212 1.047076 5 6 0 1.557397 -0.380319 0.702680 6 6 0 0.528172 -1.279128 1.271925 7 1 0 -0.396525 2.388181 1.461250 8 1 0 -1.388770 0.828518 3.136839 9 1 0 -0.717835 -1.669268 2.977911 10 1 0 1.535635 1.763396 0.154150 11 1 0 2.002123 1.384467 1.895522 12 1 0 1.576524 -0.512739 -0.416351 13 1 0 2.577568 -0.691571 1.057936 14 1 0 0.624743 -2.343335 1.009974 15 6 0 -1.210254 0.648488 -0.172164 16 6 0 -1.113184 -0.737341 -0.174517 17 6 0 -0.398375 -1.135136 -1.398170 18 8 0 0.083404 0.027059 -2.045470 19 1 0 -2.044289 1.228556 0.229588 20 1 0 -1.808495 -1.434144 0.294258 21 6 0 -0.365754 1.140376 -1.320983 22 8 0 -0.024052 2.238408 -1.730239 23 8 0 -0.174821 -2.186729 -1.978565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392562 0.000000 3 C 2.375365 1.385706 0.000000 4 C 2.856442 2.475467 1.498896 0.000000 5 C 2.513793 2.911425 2.502378 1.525569 0.000000 6 C 1.398336 2.393944 2.692511 2.509217 1.480271 7 H 3.391942 2.177059 1.104858 2.199742 3.472438 8 H 2.190142 1.098106 2.144987 3.438136 4.008281 9 H 1.100130 2.198378 3.399829 3.939710 3.466229 10 H 3.885811 3.403691 2.153186 1.138372 2.212887 11 H 3.248607 2.823830 2.107857 1.122824 2.176033 12 H 3.346421 3.738784 3.143246 2.183102 1.127002 13 H 3.138395 3.665623 3.366754 2.174095 1.124203 14 H 2.173098 3.389806 3.777307 3.503264 2.194928 15 C 3.089996 2.703390 2.152541 2.850907 3.079561 16 C 2.656903 2.936186 2.872275 3.284685 2.833539 17 C 3.752100 4.178507 3.837308 3.729115 2.967889 18 O 4.497479 4.575793 3.801604 3.498768 3.144987 19 H 3.471691 2.758466 2.360212 3.473759 3.972963 20 H 2.615651 3.117628 3.490546 4.095465 3.550575 21 C 4.187930 3.845465 2.863805 2.912488 3.179031 22 O 5.139688 4.584890 3.375145 3.296537 3.908684 23 O 4.515237 5.184913 4.965175 4.705443 3.667803 6 7 8 9 10 6 C 0.000000 7 H 3.786827 0.000000 8 H 3.405105 2.494934 0.000000 9 H 2.148285 4.343546 2.591205 0.000000 10 H 3.394312 2.414976 4.280488 4.983465 0.000000 11 H 3.107434 2.636199 3.653506 4.230252 1.842166 12 H 2.129946 3.979151 4.818413 4.257071 2.346898 13 H 2.142671 4.300321 4.729096 3.937242 2.815904 14 H 1.100219 4.861469 4.317227 2.475815 4.292714 15 C 2.970391 2.521255 3.318702 3.941757 2.981511 16 C 2.253836 3.599752 3.673274 3.310981 3.657587 17 C 2.829951 4.537626 5.040151 4.420117 3.814653 18 O 3.592917 4.254682 5.446647 5.362263 3.156291 19 H 3.740655 2.361534 3.006966 4.208342 3.620441 20 H 2.537690 4.238596 3.657332 2.906341 4.628941 21 C 3.657358 3.049390 4.584320 5.147674 2.485850 22 O 4.657360 3.216640 5.247733 6.157755 2.491823 23 O 3.447263 5.728113 6.060755 5.012912 4.803917 11 12 13 14 15 11 H 0.000000 12 H 3.020808 0.000000 13 H 2.311411 1.790975 0.000000 14 H 4.071595 2.508261 2.558154 0.000000 15 C 3.890548 3.028896 4.201964 3.703468 0.000000 16 C 4.300264 2.709882 3.891360 2.646248 1.389227 17 C 4.791576 2.291631 3.883997 2.881956 2.311613 18 O 4.588623 2.274823 4.045789 3.904812 2.359874 19 H 4.378709 4.069353 5.072928 4.526714 1.092473 20 H 5.002942 3.579428 4.513553 2.694350 2.216484 21 C 4.001541 2.706213 4.204572 4.307051 1.508283 22 O 4.240371 3.443393 4.809067 5.377925 2.522403 23 O 5.700972 2.882701 4.362508 3.097611 3.517622 16 17 18 19 20 16 C 0.000000 17 C 1.471910 0.000000 18 O 2.348743 1.414852 0.000000 19 H 2.212466 3.308424 3.338647 0.000000 20 H 1.090295 2.223096 3.344955 2.673903 0.000000 21 C 2.323544 2.277055 1.402177 2.286815 3.364321 22 O 3.530094 3.410453 2.236288 2.990331 4.557463 23 O 2.497167 1.221754 2.229801 4.476050 2.898448 21 22 23 21 C 0.000000 22 O 1.220625 0.000000 23 O 3.396836 4.434663 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192156 1.121268 -0.406577 2 6 0 2.387451 -0.200753 -0.798176 3 6 0 1.577975 -1.165767 -0.220527 4 6 0 1.209975 -1.008507 1.223957 5 6 0 0.766251 0.416476 1.540014 6 6 0 1.166375 1.394680 0.503568 7 1 0 1.577562 -2.209931 -0.581680 8 1 0 3.024318 -0.479562 -1.648177 9 1 0 2.718111 1.971571 -0.865535 10 1 0 0.397773 -1.764633 1.477911 11 1 0 2.135883 -1.252708 1.810296 12 1 0 -0.353898 0.451236 1.659144 13 1 0 1.182615 0.723152 2.538224 14 1 0 0.826482 2.428552 0.665010 15 6 0 -0.259723 -0.591460 -1.183060 16 6 0 -0.368573 0.785019 -1.030063 17 6 0 -1.553539 1.051906 -0.198712 18 8 0 -2.057339 -0.177111 0.288638 19 1 0 0.114028 -1.106728 -2.070926 20 1 0 -0.022104 1.542335 -1.733749 21 6 0 -1.285169 -1.208307 -0.264977 22 8 0 -1.570289 -2.348267 0.065365 23 8 0 -2.197352 2.041552 0.115596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2329120 0.8767145 0.6744910 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0160828303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000011 0.004500 0.002938 Ang= -0.62 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) = -0.444336307975E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011689538 -0.016832183 -0.009575838 2 6 -0.007001892 0.007238154 0.000359125 3 6 0.014372239 0.014095791 0.002530570 4 6 -0.009297801 0.000098045 -0.007629496 5 6 0.003916197 0.007973751 -0.004970190 6 6 -0.007583349 0.000348485 0.012153058 7 1 -0.001219878 -0.001765721 0.001028235 8 1 -0.001234987 -0.003671120 0.002628278 9 1 -0.003865368 0.003582327 0.000844332 10 1 0.002307341 -0.007802878 0.008074723 11 1 0.002741294 0.001289640 -0.002261058 12 1 0.004554711 0.001272006 0.001316374 13 1 -0.001104630 -0.000770476 0.002557554 14 1 -0.000294633 -0.001316999 0.000358600 15 6 0.005105687 0.013165123 -0.002401242 16 6 -0.010896736 -0.012666750 -0.000901434 17 6 0.006108541 -0.006855851 -0.011827230 18 8 0.001109558 0.000061672 -0.004060224 19 1 0.000861867 0.002455510 -0.001456185 20 1 0.000414465 -0.001348184 0.003485142 21 6 -0.010297673 0.001464345 0.006097362 22 8 -0.001039422 -0.001684450 0.000586246 23 8 0.000654931 0.001669764 0.003063298 ------------------------------------------------------------------- Cartesian Forces: Max 0.016832183 RMS 0.006170254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020360143 RMS 0.003984893 Search for a saddle point. Step number 20 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24387 -0.00505 0.00547 0.00701 0.01057 Eigenvalues --- 0.01408 0.01586 0.01695 0.02134 0.02493 Eigenvalues --- 0.02880 0.03301 0.03499 0.03805 0.04244 Eigenvalues --- 0.04530 0.04707 0.05137 0.05565 0.05997 Eigenvalues --- 0.06326 0.07297 0.08471 0.08972 0.09418 Eigenvalues --- 0.10152 0.10745 0.11969 0.13747 0.13967 Eigenvalues --- 0.15320 0.15722 0.17566 0.20347 0.20888 Eigenvalues --- 0.23824 0.24163 0.26362 0.27571 0.30929 Eigenvalues --- 0.32191 0.32654 0.33204 0.34122 0.34410 Eigenvalues --- 0.34912 0.35962 0.36207 0.36437 0.38077 Eigenvalues --- 0.38912 0.39327 0.40247 0.46782 0.47673 Eigenvalues --- 0.49812 0.60057 0.69266 0.77209 1.16696 Eigenvalues --- 1.19179 1.82249 3.43014 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 D9 1 -0.41517 0.36464 0.22845 -0.22214 -0.19054 D13 R4 D14 D50 D37 1 0.18976 0.18564 0.17671 0.16257 -0.15548 RFO step: Lambda0=2.182147398D-04 Lambda=-7.75503270D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.05728030 RMS(Int)= 0.00257679 Iteration 2 RMS(Cart)= 0.00594132 RMS(Int)= 0.00054566 Iteration 3 RMS(Cart)= 0.00001759 RMS(Int)= 0.00054561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63156 0.00955 0.00000 0.02226 0.02240 2.65396 R2 2.64247 -0.00939 0.00000 -0.02017 -0.02018 2.62229 R3 2.07895 -0.00053 0.00000 0.00077 0.00077 2.07971 R4 2.61860 0.00631 0.00000 0.02672 0.02690 2.64551 R5 2.07512 0.00129 0.00000 0.00338 0.00338 2.07850 R6 2.83250 -0.00484 0.00000 0.00066 0.00099 2.83349 R7 2.08788 -0.00138 0.00000 -0.00811 -0.00811 2.07977 R8 2.88291 -0.00344 0.00000 -0.01158 -0.01182 2.87109 R9 2.15121 -0.00839 0.00000 -0.04259 -0.04259 2.10862 R10 2.12183 0.00028 0.00000 0.00491 0.00491 2.12674 R11 2.79731 0.00748 0.00000 0.02646 0.02608 2.82339 R12 2.12972 -0.00138 0.00000 -0.00560 -0.00560 2.12412 R13 2.12444 0.00002 0.00000 -0.00106 -0.00106 2.12338 R14 2.07911 0.00116 0.00000 0.00574 0.00574 2.08485 R15 5.63424 0.00956 0.00000 0.22243 0.22243 5.85667 R16 2.62526 0.01582 0.00000 0.05887 0.05887 2.68413 R17 2.06447 0.00011 0.00000 -0.00042 -0.00042 2.06405 R18 2.85024 -0.00815 0.00000 -0.05340 -0.05321 2.79703 R19 2.78151 0.01067 0.00000 0.04154 0.04140 2.82291 R20 2.06036 0.00210 0.00000 0.00277 0.00277 2.06313 R21 2.67368 0.00209 0.00000 -0.00921 -0.00933 2.66436 R22 2.30878 -0.00277 0.00000 -0.00403 -0.00403 2.30475 R23 2.64973 0.00511 0.00000 0.01599 0.01605 2.66578 R24 2.30665 -0.00200 0.00000 0.00165 0.00165 2.30829 A1 2.06182 0.00135 0.00000 0.01651 0.01608 2.07790 A2 2.15244 -0.00556 0.00000 -0.07495 -0.07497 2.07747 A3 2.06136 0.00428 0.00000 0.05196 0.05118 2.11254 A4 2.05102 -0.00072 0.00000 -0.01338 -0.01332 2.03770 A5 2.14129 -0.00395 0.00000 -0.03099 -0.03098 2.11031 A6 2.07677 0.00484 0.00000 0.04213 0.04211 2.11888 A7 2.06245 -0.00215 0.00000 -0.02266 -0.02324 2.03921 A8 2.12011 -0.00032 0.00000 0.00945 0.00957 2.12968 A9 1.99772 0.00357 0.00000 0.01797 0.01838 2.01610 A10 1.94880 0.00543 0.00000 0.02126 0.02013 1.96893 A11 1.89702 -0.00162 0.00000 0.00200 0.00249 1.89951 A12 1.85247 -0.00147 0.00000 -0.00722 -0.00689 1.84559 A13 1.94624 0.00114 0.00000 -0.01202 -0.01194 1.93430 A14 1.91220 -0.00275 0.00000 -0.00539 -0.00494 1.90726 A15 1.90434 -0.00095 0.00000 0.00141 0.00115 1.90549 A16 1.97532 -0.00072 0.00000 -0.02377 -0.02526 1.95006 A17 1.91750 -0.00090 0.00000 -0.00138 -0.00139 1.91611 A18 1.90820 0.00074 0.00000 0.01595 0.01689 1.92509 A19 1.89894 0.00259 0.00000 0.01945 0.01992 1.91886 A20 1.91912 -0.00121 0.00000 -0.00156 -0.00102 1.91810 A21 1.83987 -0.00048 0.00000 -0.00757 -0.00780 1.83208 A22 2.12328 -0.00009 0.00000 0.01193 0.01115 2.13444 A23 2.10118 -0.00114 0.00000 -0.00906 -0.00895 2.09223 A24 2.02054 0.00136 0.00000 -0.00356 -0.00285 2.01769 A25 1.26283 0.02036 0.00000 -0.04818 -0.04818 1.21465 A26 1.88479 0.00229 0.00000 -0.00083 -0.00092 1.88387 A27 2.05365 -0.00438 0.00000 -0.01521 -0.01421 2.03944 A28 0.98334 0.00507 0.00000 0.05805 0.05819 1.04152 A29 2.19400 0.00254 0.00000 0.02130 0.02048 2.21447 A30 1.85971 -0.00053 0.00000 0.00045 0.00021 1.85992 A31 2.13459 -0.00369 0.00000 -0.04469 -0.04492 2.08967 A32 1.88067 -0.00240 0.00000 -0.01932 -0.01978 1.86089 A33 2.20464 0.00213 0.00000 0.01537 0.01565 2.22029 A34 2.08796 0.00110 0.00000 0.00561 0.00569 2.09365 A35 1.90044 -0.00210 0.00000 0.00451 0.00399 1.90443 A36 2.36943 -0.00012 0.00000 -0.01597 -0.01573 2.35370 A37 2.01238 0.00220 0.00000 0.01103 0.01126 2.02364 A38 1.88256 0.00125 0.00000 -0.00509 -0.00556 1.87701 A39 1.89016 0.00430 0.00000 0.02484 0.02437 1.91453 A40 2.35391 -0.00242 0.00000 -0.00279 -0.00326 2.35065 A41 2.03906 -0.00189 0.00000 -0.02147 -0.02196 2.01710 D1 -0.03853 0.00024 0.00000 -0.02266 -0.02242 -0.06095 D2 2.92132 0.00188 0.00000 -0.03242 -0.03107 2.89025 D3 -3.04556 -0.00068 0.00000 0.03028 0.02794 -3.01762 D4 -0.08570 0.00095 0.00000 0.02052 0.01929 -0.06641 D5 0.54983 -0.00230 0.00000 -0.02266 -0.02315 0.52668 D6 -2.89754 -0.00155 0.00000 -0.02599 -0.02623 -2.92378 D7 -2.71920 -0.00219 0.00000 -0.08263 -0.08448 -2.80368 D8 0.11661 -0.00144 0.00000 -0.08597 -0.08756 0.02905 D9 -0.64848 0.00364 0.00000 0.01633 0.01678 -0.63170 D10 2.99107 0.00018 0.00000 0.00090 0.00140 2.99248 D11 2.66790 0.00299 0.00000 0.03334 0.03338 2.70128 D12 0.02427 -0.00046 0.00000 0.01792 0.01800 0.04227 D13 0.80404 -0.00420 0.00000 0.05807 0.05844 0.86248 D14 2.95821 -0.00027 0.00000 0.05844 0.05862 3.01683 D15 -1.27877 -0.00297 0.00000 0.05726 0.05756 -1.22121 D16 -2.80157 -0.00193 0.00000 0.07108 0.07133 -2.73024 D17 -0.64739 0.00200 0.00000 0.07144 0.07151 -0.57588 D18 1.39881 -0.00070 0.00000 0.07026 0.07044 1.46926 D19 -0.29678 0.00082 0.00000 -0.10158 -0.10145 -0.39822 D20 1.82962 0.00300 0.00000 -0.09394 -0.09422 1.73540 D21 -2.44238 0.00233 0.00000 -0.09480 -0.09481 -2.53719 D22 -2.42280 -0.00175 0.00000 -0.11069 -0.11037 -2.53317 D23 -0.29641 0.00043 0.00000 -0.10306 -0.10314 -0.39955 D24 1.71478 -0.00024 0.00000 -0.10391 -0.10373 1.61105 D25 1.75032 0.00055 0.00000 -0.10103 -0.10092 1.64940 D26 -2.40647 0.00273 0.00000 -0.09340 -0.09370 -2.50017 D27 -0.39528 0.00207 0.00000 -0.09425 -0.09429 -0.48956 D28 -0.73849 -0.00456 0.00000 -0.04510 -0.04457 -0.78306 D29 1.41721 0.00193 0.00000 -0.02484 -0.02538 1.39183 D30 -2.75133 -0.00143 0.00000 -0.03837 -0.03836 -2.78969 D31 -0.34125 -0.00035 0.00000 0.08591 0.08492 -0.25633 D32 3.09285 -0.00067 0.00000 0.09017 0.08903 -3.10131 D33 -2.47801 -0.00058 0.00000 0.08965 0.08964 -2.38837 D34 0.95609 -0.00090 0.00000 0.09392 0.09375 1.04984 D35 1.79829 -0.00080 0.00000 0.08868 0.08833 1.88662 D36 -1.05079 -0.00112 0.00000 0.09294 0.09244 -0.95836 D37 -1.00743 -0.00629 0.00000 0.03486 0.03486 -0.97257 D38 1.60472 -0.00453 0.00000 0.05078 0.05059 1.65531 D39 -2.72238 -0.00538 0.00000 0.02035 0.02053 -2.70185 D40 -1.17480 -0.00227 0.00000 -0.03259 -0.03279 -1.20759 D41 2.46249 -0.00407 0.00000 -0.03590 -0.03579 2.42670 D42 2.55019 -0.00153 0.00000 -0.03518 -0.03608 2.51411 D43 -0.09570 -0.00334 0.00000 -0.03849 -0.03909 -0.13478 D44 -0.14084 0.00336 0.00000 0.02905 0.02898 -0.11186 D45 -2.78673 0.00155 0.00000 0.02574 0.02598 -2.76075 D46 1.86936 0.00146 0.00000 0.02013 0.02037 1.88973 D47 -1.28468 0.00165 0.00000 0.08159 0.08218 -1.20250 D48 0.10823 -0.00253 0.00000 0.01129 0.01112 0.11935 D49 -3.04581 -0.00234 0.00000 0.07275 0.07293 -2.97288 D50 -2.60173 0.00020 0.00000 0.05238 0.05096 -2.55078 D51 0.52742 0.00040 0.00000 0.11384 0.11277 0.64018 D52 0.12940 -0.00320 0.00000 -0.05869 -0.05875 0.07065 D53 -2.96184 -0.00245 0.00000 -0.04770 -0.04768 -3.00952 D54 2.81437 -0.00110 0.00000 -0.05170 -0.05193 2.76244 D55 -0.27687 -0.00035 0.00000 -0.04071 -0.04085 -0.31772 D56 -0.05894 0.00102 0.00000 0.06249 0.06256 0.00362 D57 3.04380 0.00040 0.00000 0.05317 0.05300 3.09680 D58 -0.02777 0.00067 0.00000 -0.04658 -0.04706 -0.07484 D59 3.12370 0.00053 0.00000 -0.09547 -0.09585 3.02785 Item Value Threshold Converged? Maximum Force 0.020360 0.000450 NO RMS Force 0.003985 0.000300 NO Maximum Displacement 0.231672 0.001800 NO RMS Displacement 0.058106 0.001200 NO Predicted change in Energy=-4.726896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269542 -0.859610 2.336125 2 6 0 -0.606746 0.497242 2.468897 3 6 0 -0.043782 1.380294 1.539850 4 6 0 1.357657 1.089752 1.092847 5 6 0 1.551018 -0.354245 0.661799 6 6 0 0.526069 -1.255117 1.270213 7 1 0 -0.353065 2.434525 1.475123 8 1 0 -1.411992 0.815597 3.147129 9 1 0 -0.780285 -1.601231 2.968834 10 1 0 1.624409 1.789764 0.265857 11 1 0 2.012461 1.302639 1.983062 12 1 0 1.507402 -0.425804 -0.459109 13 1 0 2.581838 -0.708024 0.935340 14 1 0 0.631056 -2.326962 1.030845 15 6 0 -1.214960 0.628407 -0.175026 16 6 0 -1.113260 -0.788328 -0.173206 17 6 0 -0.380949 -1.165752 -1.419306 18 8 0 0.022254 0.006521 -2.090922 19 1 0 -2.054181 1.225822 0.188032 20 1 0 -1.798767 -1.498919 0.292715 21 6 0 -0.416479 1.107337 -1.325603 22 8 0 -0.036558 2.202387 -1.711065 23 8 0 -0.119507 -2.217725 -1.978299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404415 0.000000 3 C 2.387926 1.399942 0.000000 4 C 2.827283 2.470518 1.499419 0.000000 5 C 2.524520 2.940506 2.514554 1.519315 0.000000 6 C 1.387657 2.406423 2.709764 2.494275 1.494074 7 H 3.405822 2.192033 1.100568 2.209325 3.473365 8 H 2.183859 1.099896 2.185001 3.459219 4.040399 9 H 1.100537 2.164172 3.387318 3.915548 3.508897 10 H 3.859046 3.391467 2.138594 1.115834 2.181497 11 H 3.163465 2.782974 2.104899 1.125420 2.168854 12 H 3.340517 3.727580 3.108697 2.174374 1.124036 13 H 3.180495 3.737851 3.408868 2.180694 1.123644 14 H 2.160545 3.402393 3.802399 3.493670 2.207745 15 C 3.068205 2.716147 2.208571 2.904943 3.052296 16 C 2.648335 2.981602 2.963319 3.351940 2.825604 17 C 3.769535 4.234933 3.918244 3.797494 2.953309 18 O 4.520406 4.629082 3.882540 3.618436 3.169344 19 H 3.485436 2.797899 2.427545 3.532399 3.964660 20 H 2.631116 3.184547 3.595161 4.159861 3.559151 21 C 4.159173 3.847941 2.902452 2.999461 3.155477 22 O 5.080339 4.550243 3.353257 3.323208 3.832394 23 O 4.525621 5.233163 5.032777 4.749037 3.637764 6 7 8 9 10 6 C 0.000000 7 H 3.798463 0.000000 8 H 3.400993 2.556924 0.000000 9 H 2.170638 4.324468 2.504377 0.000000 10 H 3.389156 2.405918 4.297728 4.958577 0.000000 11 H 3.042964 2.671119 3.649540 4.147727 1.826654 12 H 2.154374 3.922253 4.803009 4.285550 2.334097 13 H 2.153518 4.333663 4.812911 4.029490 2.757503 14 H 1.103255 4.882380 4.304461 2.504870 4.303416 15 C 2.944071 2.593822 3.333253 3.878670 3.099216 16 C 2.233551 3.698873 3.699519 3.262530 3.786048 17 C 2.839750 4.619577 5.083417 4.427741 3.949216 18 O 3.625298 4.330444 5.490797 5.369364 3.361735 19 H 3.739500 2.451808 3.055642 4.165081 3.722380 20 H 2.533733 4.354323 3.695168 2.865203 4.747030 21 C 3.634260 3.099921 4.591459 5.090274 2.676504 22 O 4.599880 3.210273 5.236130 6.076355 2.614821 23 O 3.449089 5.798629 6.094389 5.028998 4.912988 11 12 13 14 15 11 H 0.000000 12 H 3.034271 0.000000 13 H 2.337665 1.782849 0.000000 14 H 3.998625 2.569503 2.536855 0.000000 15 C 3.940580 2.933141 4.175480 3.687289 0.000000 16 C 4.334946 2.661021 3.858636 2.619116 1.420381 17 C 4.837093 2.243963 3.812083 2.894097 2.337267 18 O 4.715738 2.248418 4.027444 3.944770 2.363916 19 H 4.445853 3.978887 5.078475 4.532450 1.092250 20 H 5.023092 3.556342 4.497575 2.671054 2.255023 21 C 4.109155 2.608190 4.171008 4.294716 1.480126 22 O 4.319096 3.295238 4.725457 5.336551 2.495087 23 O 5.712323 2.857578 4.250383 3.103260 3.542920 16 17 18 19 20 16 C 0.000000 17 C 1.493819 0.000000 18 O 2.366181 1.409917 0.000000 19 H 2.252249 3.332098 3.315406 0.000000 20 H 1.091761 2.247716 3.356217 2.738688 0.000000 21 C 2.325310 2.275298 1.410673 2.233204 3.364855 22 O 3.531100 3.398248 2.229255 2.937865 4.562913 23 O 2.507805 1.219619 2.231603 4.504883 2.914464 21 22 23 21 C 0.000000 22 O 1.221496 0.000000 23 O 3.401506 4.428959 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127693 1.201877 -0.413461 2 6 0 2.411317 -0.116004 -0.807325 3 6 0 1.666915 -1.130908 -0.194403 4 6 0 1.316746 -0.935305 1.250373 5 6 0 0.713727 0.430773 1.530581 6 6 0 1.096535 1.429028 0.486932 7 1 0 1.717287 -2.177029 -0.532548 8 1 0 3.048710 -0.320108 -1.680160 9 1 0 2.603812 2.034673 -0.952853 10 1 0 0.620687 -1.748458 1.565603 11 1 0 2.284533 -1.037296 1.815668 12 1 0 -0.405693 0.347726 1.589395 13 1 0 1.031312 0.796552 2.544445 14 1 0 0.724842 2.455003 0.649385 15 6 0 -0.235356 -0.597959 -1.181883 16 6 0 -0.416209 0.802907 -1.032386 17 6 0 -1.628532 0.988631 -0.179581 18 8 0 -2.094625 -0.273632 0.241505 19 1 0 0.125830 -1.121186 -2.070020 20 1 0 -0.116633 1.585720 -1.731958 21 6 0 -1.231198 -1.248413 -0.300985 22 8 0 -1.427660 -2.394177 0.074091 23 8 0 -2.298280 1.947388 0.166388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2352892 0.8655473 0.6697170 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 470.0244920709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.000299 -0.000740 -0.023701 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.446478133153E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426843 -0.000567911 -0.002142270 2 6 0.002662061 0.009273670 -0.014904529 3 6 0.004316033 -0.006282918 0.015786601 4 6 -0.009135745 -0.000105612 0.000418567 5 6 -0.004021325 -0.000078763 0.003772082 6 6 0.002479921 -0.002765242 0.002317419 7 1 -0.002249112 -0.001304004 -0.000274764 8 1 0.001525562 -0.000725025 -0.000340430 9 1 0.000865433 -0.000984738 -0.000671549 10 1 0.003843629 0.001074474 -0.002976825 11 1 0.002435454 0.001315584 -0.002148517 12 1 0.004097773 0.000075995 0.000983945 13 1 -0.001093204 0.000131136 0.003438084 14 1 0.000151370 0.000532089 -0.000113082 15 6 -0.003142157 -0.023970270 0.002297601 16 6 -0.003883440 0.018836290 -0.009228373 17 6 -0.006352384 0.000504269 0.001292438 18 8 -0.001225510 -0.000122254 0.001198877 19 1 0.001646961 -0.000778917 0.003809160 20 1 0.001952626 0.001470198 0.001945073 21 6 0.006563011 0.006063654 -0.004304917 22 8 -0.002513594 -0.000058888 -0.001340571 23 8 0.001503480 -0.001532817 0.001185980 ------------------------------------------------------------------- Cartesian Forces: Max 0.023970270 RMS 0.005478718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020014368 RMS 0.003599982 Search for a saddle point. Step number 21 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.24045 -0.00280 0.00552 0.00695 0.01048 Eigenvalues --- 0.01353 0.01603 0.01702 0.02140 0.02500 Eigenvalues --- 0.02892 0.03280 0.03523 0.03814 0.04248 Eigenvalues --- 0.04548 0.04738 0.05183 0.05537 0.05988 Eigenvalues --- 0.06318 0.07348 0.08472 0.08967 0.09417 Eigenvalues --- 0.10408 0.10809 0.11936 0.13728 0.13998 Eigenvalues --- 0.15593 0.15802 0.17584 0.20650 0.21509 Eigenvalues --- 0.23723 0.24243 0.26352 0.28540 0.31058 Eigenvalues --- 0.32191 0.32622 0.33211 0.34113 0.34413 Eigenvalues --- 0.34909 0.35970 0.36297 0.36371 0.38205 Eigenvalues --- 0.39034 0.39330 0.40256 0.46949 0.47848 Eigenvalues --- 0.49860 0.60050 0.69164 0.77139 1.16690 Eigenvalues --- 1.19191 1.81385 3.43071 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 D9 1 -0.40249 0.35097 0.23593 -0.21976 -0.19132 R4 D13 D37 D14 R15 1 0.17810 0.17620 -0.16327 0.16147 -0.15276 RFO step: Lambda0=1.896918893D-03 Lambda=-6.32666851D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08280844 RMS(Int)= 0.00569704 Iteration 2 RMS(Cart)= 0.00875373 RMS(Int)= 0.00075157 Iteration 3 RMS(Cart)= 0.00002784 RMS(Int)= 0.00075145 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65396 0.00247 0.00000 -0.00974 -0.00895 2.64501 R2 2.62229 -0.00413 0.00000 0.00502 0.00549 2.62778 R3 2.07971 -0.00012 0.00000 -0.00070 -0.00070 2.07901 R4 2.64551 -0.01352 0.00000 -0.00221 -0.00194 2.64357 R5 2.07850 -0.00154 0.00000 -0.00063 -0.00063 2.07787 R6 2.83349 -0.00430 0.00000 0.00286 0.00250 2.83600 R7 2.07977 -0.00060 0.00000 0.00359 0.00359 2.08336 R8 2.87109 -0.00068 0.00000 0.00376 0.00296 2.87405 R9 2.10862 0.00508 0.00000 0.00644 0.00644 2.11506 R10 2.12674 -0.00003 0.00000 -0.00075 -0.00075 2.12599 R11 2.82339 -0.00364 0.00000 -0.00180 -0.00207 2.82133 R12 2.12412 -0.00115 0.00000 0.00128 0.00128 2.12540 R13 2.12338 -0.00021 0.00000 0.00089 0.00089 2.12427 R14 2.08485 -0.00048 0.00000 -0.00034 -0.00034 2.08451 R15 5.85667 0.00529 0.00000 -0.24005 -0.24005 5.61662 R16 2.68413 -0.02001 0.00000 -0.00520 -0.00516 2.67897 R17 2.06405 -0.00043 0.00000 0.00115 0.00115 2.06520 R18 2.79703 0.00665 0.00000 0.00947 0.00945 2.80648 R19 2.82291 -0.00424 0.00000 -0.00925 -0.00921 2.81370 R20 2.06313 -0.00135 0.00000 0.00038 0.00038 2.06351 R21 2.66436 0.00033 0.00000 0.00147 0.00146 2.66581 R22 2.30475 0.00110 0.00000 0.00091 0.00091 2.30566 R23 2.66578 -0.00067 0.00000 -0.00045 -0.00050 2.66528 R24 2.30829 -0.00041 0.00000 -0.00071 -0.00071 2.30759 A1 2.07790 -0.00013 0.00000 -0.00529 -0.00581 2.07209 A2 2.07747 0.00186 0.00000 0.01656 0.01688 2.09435 A3 2.11254 -0.00155 0.00000 -0.00854 -0.00835 2.10419 A4 2.03770 0.00343 0.00000 0.00830 0.00752 2.04522 A5 2.11031 -0.00199 0.00000 0.00386 0.00430 2.11461 A6 2.11888 -0.00112 0.00000 -0.00897 -0.00871 2.11017 A7 2.03921 0.00076 0.00000 0.03009 0.02803 2.06724 A8 2.12968 -0.00153 0.00000 -0.01398 -0.01331 2.11637 A9 2.01610 0.00202 0.00000 -0.00602 -0.00489 2.01121 A10 1.96893 -0.00002 0.00000 0.01092 0.00739 1.97632 A11 1.89951 0.00008 0.00000 -0.00525 -0.00400 1.89551 A12 1.84559 0.00227 0.00000 0.00546 0.00642 1.85201 A13 1.93430 0.00299 0.00000 -0.00269 -0.00160 1.93270 A14 1.90726 -0.00427 0.00000 -0.00209 -0.00132 1.90594 A15 1.90549 -0.00117 0.00000 -0.00651 -0.00709 1.89840 A16 1.95006 0.00279 0.00000 0.02065 0.01667 1.96672 A17 1.91611 0.00009 0.00000 -0.00179 -0.00094 1.91517 A18 1.92509 -0.00225 0.00000 -0.00817 -0.00668 1.91842 A19 1.91886 -0.00042 0.00000 -0.00725 -0.00600 1.91286 A20 1.91810 -0.00073 0.00000 -0.01277 -0.01151 1.90658 A21 1.83208 0.00034 0.00000 0.00827 0.00770 1.83978 A22 2.13444 -0.00331 0.00000 -0.00763 -0.00981 2.12463 A23 2.09223 0.00180 0.00000 0.00447 0.00529 2.09752 A24 2.01769 0.00169 0.00000 -0.00060 0.00061 2.01830 A25 1.21465 0.01031 0.00000 0.06973 0.06973 1.28438 A26 1.88387 0.00461 0.00000 -0.04329 -0.04300 1.84087 A27 2.03944 -0.00428 0.00000 0.06047 0.06018 2.09962 A28 1.04152 0.00365 0.00000 -0.03108 -0.03088 1.01065 A29 2.21447 -0.00205 0.00000 -0.00585 -0.00574 2.20873 A30 1.85992 0.00225 0.00000 0.00011 -0.00052 1.85940 A31 2.08967 -0.00072 0.00000 0.00558 0.00608 2.09575 A32 1.86089 0.00404 0.00000 0.00737 0.00729 1.86818 A33 2.22029 -0.00199 0.00000 -0.01204 -0.01206 2.20823 A34 2.09365 -0.00153 0.00000 0.00945 0.00955 2.10320 A35 1.90443 -0.00060 0.00000 -0.00199 -0.00220 1.90223 A36 2.35370 -0.00076 0.00000 0.00112 0.00114 2.35485 A37 2.02364 0.00139 0.00000 0.00186 0.00188 2.02552 A38 1.87701 -0.00150 0.00000 0.00432 0.00396 1.88097 A39 1.91453 -0.00401 0.00000 -0.00319 -0.00356 1.91098 A40 2.35065 0.00189 0.00000 0.00093 0.00093 2.35158 A41 2.01710 0.00218 0.00000 0.00342 0.00342 2.02052 D1 -0.06095 -0.00086 0.00000 0.02791 0.02810 -0.03286 D2 2.89025 0.00088 0.00000 0.04534 0.04616 2.93641 D3 -3.01762 -0.00178 0.00000 0.01242 0.01178 -3.00583 D4 -0.06641 -0.00004 0.00000 0.02986 0.02985 -0.03656 D5 0.52668 -0.00256 0.00000 0.02976 0.02877 0.55545 D6 -2.92378 -0.00154 0.00000 0.01513 0.01421 -2.90957 D7 -2.80368 -0.00125 0.00000 0.04831 0.04794 -2.75573 D8 0.02905 -0.00023 0.00000 0.03368 0.03338 0.06243 D9 -0.63170 0.00308 0.00000 0.01155 0.01263 -0.61907 D10 2.99248 -0.00037 0.00000 -0.01065 -0.00987 2.98260 D11 2.70128 0.00143 0.00000 -0.00748 -0.00690 2.69438 D12 0.04227 -0.00202 0.00000 -0.02969 -0.02940 0.01287 D13 0.86248 -0.00461 0.00000 -0.12214 -0.12238 0.74010 D14 3.01683 -0.00073 0.00000 -0.12193 -0.12228 2.89455 D15 -1.22121 -0.00084 0.00000 -0.12921 -0.12914 -1.35035 D16 -2.73024 -0.00235 0.00000 -0.10445 -0.10426 -2.83450 D17 -0.57588 0.00154 0.00000 -0.10424 -0.10417 -0.68005 D18 1.46926 0.00142 0.00000 -0.11152 -0.11103 1.35823 D19 -0.39822 0.00199 0.00000 0.16712 0.16729 -0.23093 D20 1.73540 0.00341 0.00000 0.17063 0.17034 1.90574 D21 -2.53719 0.00259 0.00000 0.17494 0.17530 -2.36189 D22 -2.53317 -0.00031 0.00000 0.16811 0.16837 -2.36479 D23 -0.39955 0.00111 0.00000 0.17162 0.17143 -0.22812 D24 1.61105 0.00029 0.00000 0.17593 0.17639 1.78744 D25 1.64940 0.00201 0.00000 0.17923 0.17899 1.82839 D26 -2.50017 0.00343 0.00000 0.18274 0.18205 -2.31812 D27 -0.48956 0.00261 0.00000 0.18705 0.18701 -0.30256 D28 -0.78306 0.00890 0.00000 0.03630 0.03777 -0.74530 D29 1.39183 0.01095 0.00000 0.04465 0.04325 1.43508 D30 -2.78969 0.00678 0.00000 0.03617 0.03610 -2.75359 D31 -0.25633 0.00163 0.00000 -0.13010 -0.13058 -0.38691 D32 -3.10131 0.00058 0.00000 -0.11696 -0.11752 3.06436 D33 -2.38837 -0.00009 0.00000 -0.13679 -0.13651 -2.52488 D34 1.04984 -0.00114 0.00000 -0.12365 -0.12345 0.92639 D35 1.88662 0.00016 0.00000 -0.13536 -0.13593 1.75070 D36 -0.95836 -0.00088 0.00000 -0.12222 -0.12286 -1.08122 D37 -0.97257 -0.00368 0.00000 -0.08432 -0.08396 -1.05652 D38 1.65531 -0.00688 0.00000 -0.07088 -0.07048 1.58483 D39 -2.70185 -0.00471 0.00000 -0.10058 -0.10134 -2.80319 D40 -1.20759 -0.00408 0.00000 0.07901 0.07908 -1.12851 D41 2.42670 -0.00507 0.00000 0.06501 0.06506 2.49176 D42 2.51411 0.00005 0.00000 0.04046 0.04057 2.55468 D43 -0.13478 -0.00095 0.00000 0.02646 0.02655 -0.10823 D44 -0.11186 0.00106 0.00000 0.03868 0.03873 -0.07312 D45 -2.76075 0.00007 0.00000 0.02467 0.02471 -2.73604 D46 1.88973 0.00360 0.00000 -0.11266 -0.11268 1.77704 D47 -1.20250 0.00189 0.00000 -0.14440 -0.14452 -1.34702 D48 0.11935 -0.00128 0.00000 -0.05606 -0.05591 0.06344 D49 -2.97288 -0.00299 0.00000 -0.08779 -0.08774 -3.06062 D50 -2.55078 0.00020 0.00000 -0.05380 -0.05359 -2.60437 D51 0.64018 -0.00151 0.00000 -0.08554 -0.08542 0.55476 D52 0.07065 -0.00068 0.00000 -0.01022 -0.01027 0.06038 D53 -3.00952 -0.00154 0.00000 -0.03185 -0.03197 -3.04149 D54 2.76244 -0.00009 0.00000 -0.00467 -0.00454 2.75790 D55 -0.31772 -0.00095 0.00000 -0.02630 -0.02624 -0.34396 D56 0.00362 0.00029 0.00000 -0.02394 -0.02407 -0.02045 D57 3.09680 0.00090 0.00000 -0.00689 -0.00697 3.08984 D58 -0.07484 0.00108 0.00000 0.04919 0.04915 -0.02569 D59 3.02785 0.00246 0.00000 0.07417 0.07423 3.10208 Item Value Threshold Converged? Maximum Force 0.020014 0.000450 NO RMS Force 0.003600 0.000300 NO Maximum Displacement 0.359076 0.001800 NO RMS Displacement 0.080906 0.001200 NO Predicted change in Energy=-4.161929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300554 -0.874626 2.329788 2 6 0 -0.599862 0.486194 2.462748 3 6 0 -0.031729 1.359656 1.529338 4 6 0 1.350517 1.065607 1.024200 5 6 0 1.575967 -0.406452 0.715491 6 6 0 0.500747 -1.282056 1.268856 7 1 0 -0.335915 2.418044 1.477218 8 1 0 -1.374958 0.832602 3.161505 9 1 0 -0.820232 -1.615771 2.955090 10 1 0 1.540738 1.694219 0.117909 11 1 0 2.055734 1.384702 1.840612 12 1 0 1.647711 -0.554437 -0.397132 13 1 0 2.569507 -0.735884 1.125355 14 1 0 0.575027 -2.351467 1.008832 15 6 0 -1.227687 0.647037 -0.152490 16 6 0 -1.097555 -0.764432 -0.176049 17 6 0 -0.340036 -1.112201 -1.409816 18 8 0 0.042408 0.077502 -2.064327 19 1 0 -2.073392 1.216181 0.241455 20 1 0 -1.777586 -1.487436 0.279144 21 6 0 -0.461546 1.161629 -1.316031 22 8 0 -0.175865 2.273093 -1.733374 23 8 0 -0.027347 -2.153134 -1.964193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399677 0.000000 3 C 2.388515 1.398916 0.000000 4 C 2.862708 2.491810 1.500744 0.000000 5 C 2.519220 2.929838 2.523127 1.520883 0.000000 6 C 1.390560 2.400713 2.707401 2.508682 1.492981 7 H 3.401441 2.184716 1.102465 2.208702 3.494752 8 H 2.181909 1.099561 2.178536 3.471394 4.028175 9 H 1.100165 2.170073 3.392296 3.953514 3.495715 10 H 3.857685 3.397023 2.139326 1.119241 2.184299 11 H 3.300902 2.871683 2.110692 1.125025 2.168941 12 H 3.366652 3.783306 3.193048 2.175557 1.124712 13 H 3.115631 3.650616 3.364657 2.177507 1.124116 14 H 2.166247 3.398022 3.796250 3.504000 2.207038 15 C 3.055608 2.694346 2.183274 2.864775 3.118285 16 C 2.631838 2.962264 2.925077 3.283702 2.840900 17 C 3.747351 4.197514 3.852759 3.677669 2.947215 18 O 4.509148 4.590636 3.816260 3.496641 3.211449 19 H 3.446094 2.763750 2.418184 3.515468 4.021873 20 H 2.600442 3.170232 3.566081 4.105869 3.550386 21 C 4.179025 3.841160 2.884455 2.961330 3.276800 22 O 5.141301 4.580417 3.391229 3.375216 4.030610 23 O 4.488596 5.185714 4.954238 4.603184 3.578020 6 7 8 9 10 6 C 0.000000 7 H 3.799231 0.000000 8 H 3.401789 2.535756 0.000000 9 H 2.167887 4.323231 2.518900 0.000000 10 H 3.356258 2.427647 4.301993 4.957803 0.000000 11 H 3.139504 2.630558 3.717421 4.303032 1.824480 12 H 2.149528 4.035294 4.870760 4.295877 2.309364 13 H 2.144449 4.302621 4.707957 3.951261 2.824661 14 H 1.103074 4.878262 4.309842 2.505178 4.253695 15 C 2.954507 2.566646 3.322452 3.865666 2.972185 16 C 2.215910 3.666270 3.710355 3.256642 3.618282 17 C 2.812659 4.560440 5.074476 4.420020 3.707728 18 O 3.628854 4.261901 5.467030 5.367109 3.101761 19 H 3.731345 2.447532 3.026820 4.117544 3.647701 20 H 2.492491 4.332040 3.721921 2.844940 4.600021 21 C 3.685003 3.065388 4.581584 5.107355 2.519718 22 O 4.702156 3.217846 5.241439 6.125371 2.590188 23 O 3.389730 5.730113 6.083047 5.011664 4.647168 11 12 13 14 15 11 H 0.000000 12 H 2.989020 0.000000 13 H 2.296180 1.789021 0.000000 14 H 4.104061 2.521250 2.569365 0.000000 15 C 3.911197 3.125908 4.238400 3.686391 0.000000 16 C 4.316125 2.762148 3.891248 2.592327 1.417651 17 C 4.747581 2.299515 3.877388 2.867574 2.337459 18 O 4.583754 2.399142 4.149927 3.953211 2.364874 19 H 4.431183 4.170071 5.113545 4.509003 1.092856 20 H 5.038026 3.613931 4.492006 2.610322 2.246035 21 C 4.043620 2.870231 4.329919 4.338354 1.485128 22 O 4.306118 3.620207 4.976278 5.428636 2.499916 23 O 5.597505 2.795950 4.277564 3.039913 3.544580 16 17 18 19 20 16 C 0.000000 17 C 1.488946 0.000000 18 O 2.360924 1.410688 0.000000 19 H 2.247086 3.339548 3.330139 0.000000 20 H 1.091960 2.249430 3.354588 2.720012 0.000000 21 C 2.326752 2.279005 1.410407 2.242050 3.360668 22 O 3.535722 3.404681 2.231097 2.935579 4.556020 23 O 2.504257 1.220103 2.233972 4.517020 2.922165 21 22 23 21 C 0.000000 22 O 1.221123 0.000000 23 O 3.405334 4.434729 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.205622 1.029817 -0.501005 2 6 0 2.387603 -0.331073 -0.772954 3 6 0 1.559214 -1.233983 -0.098052 4 6 0 1.163769 -0.921969 1.315632 5 6 0 0.794174 0.538113 1.526927 6 6 0 1.199248 1.406138 0.381747 7 1 0 1.539715 -2.303091 -0.366489 8 1 0 3.032734 -0.664988 -1.598387 9 1 0 2.739385 1.785798 -1.095945 10 1 0 0.314848 -1.591514 1.605016 11 1 0 2.056519 -1.173561 1.952328 12 1 0 -0.314152 0.628701 1.695398 13 1 0 1.271934 0.921539 2.469459 14 1 0 0.887201 2.461989 0.449402 15 6 0 -0.260050 -0.652070 -1.155567 16 6 0 -0.351191 0.759642 -1.063397 17 6 0 -1.529992 1.065741 -0.206837 18 8 0 -2.079841 -0.143997 0.266704 19 1 0 0.088184 -1.226900 -2.017332 20 1 0 0.000116 1.483143 -1.801981 21 6 0 -1.319779 -1.202593 -0.272673 22 8 0 -1.646821 -2.324758 0.080784 23 8 0 -2.111865 2.085292 0.125714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226333 0.8745741 0.6732065 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 470.2129028971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999061 0.024341 0.001565 0.035797 Ang= 4.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480807544866E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 0.001359034 -0.001486006 -0.001022971 2 6 0.003415398 0.007392347 -0.009636214 3 6 0.005014687 -0.003313662 0.008059421 4 6 -0.010444082 -0.000314314 0.003106173 5 6 -0.004384159 0.000213266 0.000932533 6 6 0.001184511 -0.000596244 0.000700127 7 1 -0.001087977 -0.001411132 0.000175030 8 1 0.000656581 -0.001004352 -0.000273039 9 1 -0.000177669 -0.000144477 -0.000392346 10 1 0.003478234 0.000280957 -0.001486504 11 1 0.001611321 0.001150844 -0.001883421 12 1 0.002237927 0.000006361 0.000227628 13 1 -0.001130365 -0.000048874 0.002381337 14 1 0.000622726 0.000277289 0.000600125 15 6 0.000187139 -0.016360650 0.001406687 16 6 -0.003134241 0.012089228 -0.004701822 17 6 -0.003777470 0.001361083 0.000016339 18 8 -0.000859321 -0.000027544 0.001285372 19 1 0.001269811 -0.000714337 0.001906411 20 1 0.000965742 0.000747344 0.000644781 21 6 0.003007097 0.002831676 -0.002348494 22 8 -0.001209772 -0.000248110 -0.000488452 23 8 0.001194846 -0.000680690 0.000791300 ------------------------------------------------------------------- Cartesian Forces: Max 0.016360650 RMS 0.003704637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012974991 RMS 0.002142551 Search for a saddle point. Step number 22 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.23522 0.00180 0.00305 0.00658 0.00985 Eigenvalues --- 0.01151 0.01579 0.01694 0.02131 0.02618 Eigenvalues --- 0.02800 0.03057 0.03518 0.03752 0.04247 Eigenvalues --- 0.04553 0.04793 0.05188 0.05473 0.06016 Eigenvalues --- 0.06321 0.07404 0.08472 0.08970 0.09415 Eigenvalues --- 0.10487 0.10782 0.11966 0.13696 0.13949 Eigenvalues --- 0.15580 0.15802 0.17623 0.20695 0.21879 Eigenvalues --- 0.23952 0.24397 0.26502 0.29444 0.31222 Eigenvalues --- 0.32197 0.32664 0.33239 0.34129 0.34458 Eigenvalues --- 0.34951 0.36007 0.36360 0.36512 0.38292 Eigenvalues --- 0.39155 0.39442 0.40339 0.47055 0.48333 Eigenvalues --- 0.50015 0.60025 0.69373 0.77155 1.16705 Eigenvalues --- 1.19195 1.82901 3.43075 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 D9 1 -0.40566 0.34450 0.22808 -0.21965 -0.20003 D13 R4 D14 D37 R2 1 0.18750 0.17539 0.17312 -0.15520 0.15240 RFO step: Lambda0=4.285414376D-04 Lambda=-4.10605740D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09952290 RMS(Int)= 0.00399541 Iteration 2 RMS(Cart)= 0.00871012 RMS(Int)= 0.00060721 Iteration 3 RMS(Cart)= 0.00003913 RMS(Int)= 0.00060670 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64501 0.00152 0.00000 0.00218 0.00231 2.64731 R2 2.62778 -0.00345 0.00000 -0.00227 -0.00221 2.62557 R3 2.07901 -0.00004 0.00000 -0.00051 -0.00051 2.07850 R4 2.64357 -0.00958 0.00000 -0.03225 -0.03220 2.61137 R5 2.07787 -0.00095 0.00000 -0.00307 -0.00307 2.07480 R6 2.83600 -0.00639 0.00000 0.00277 0.00289 2.83888 R7 2.08336 -0.00106 0.00000 -0.00283 -0.00283 2.08053 R8 2.87405 -0.00046 0.00000 -0.00765 -0.00781 2.86625 R9 2.11506 0.00219 0.00000 0.01119 0.01119 2.12625 R10 2.12599 -0.00003 0.00000 0.00131 0.00131 2.12729 R11 2.82133 -0.00361 0.00000 -0.01756 -0.01775 2.80357 R12 2.12540 -0.00008 0.00000 0.00015 0.00015 2.12555 R13 2.12427 -0.00012 0.00000 0.00385 0.00385 2.12812 R14 2.08451 -0.00037 0.00000 0.00002 0.00002 2.08452 R15 5.61662 0.00268 0.00000 0.01805 0.01805 5.63466 R16 2.67897 -0.01297 0.00000 -0.04620 -0.04607 2.63290 R17 2.06520 -0.00067 0.00000 0.00102 0.00102 2.06621 R18 2.80648 0.00296 0.00000 0.03954 0.03977 2.84626 R19 2.81370 -0.00207 0.00000 -0.01033 -0.01049 2.80321 R20 2.06351 -0.00083 0.00000 -0.00113 -0.00113 2.06238 R21 2.66581 -0.00077 0.00000 -0.00396 -0.00418 2.66163 R22 2.30566 0.00053 0.00000 0.00172 0.00172 2.30738 R23 2.66528 -0.00154 0.00000 -0.01106 -0.01105 2.65423 R24 2.30759 -0.00034 0.00000 -0.00185 -0.00185 2.30574 A1 2.07209 -0.00053 0.00000 -0.00772 -0.00844 2.06366 A2 2.09435 0.00065 0.00000 -0.04099 -0.04174 2.05261 A3 2.10419 -0.00008 0.00000 0.03638 0.03476 2.13895 A4 2.04522 0.00266 0.00000 0.01810 0.01833 2.06355 A5 2.11461 -0.00205 0.00000 -0.02400 -0.02425 2.09035 A6 2.11017 -0.00046 0.00000 0.00831 0.00826 2.11842 A7 2.06724 -0.00022 0.00000 -0.00387 -0.00447 2.06278 A8 2.11637 -0.00093 0.00000 0.00216 0.00227 2.11864 A9 2.01121 0.00160 0.00000 0.01264 0.01264 2.02385 A10 1.97632 0.00040 0.00000 0.01279 0.01256 1.98888 A11 1.89551 -0.00084 0.00000 0.03649 0.03706 1.93257 A12 1.85201 0.00084 0.00000 0.02632 0.02603 1.87803 A13 1.93270 0.00239 0.00000 -0.03493 -0.03534 1.89736 A14 1.90594 -0.00165 0.00000 0.02226 0.02080 1.92674 A15 1.89840 -0.00129 0.00000 -0.06412 -0.06435 1.83405 A16 1.96672 0.00159 0.00000 0.00096 0.00048 1.96720 A17 1.91517 0.00016 0.00000 0.00717 0.00712 1.92229 A18 1.91842 -0.00120 0.00000 -0.00325 -0.00322 1.91519 A19 1.91286 -0.00008 0.00000 0.01272 0.01268 1.92554 A20 1.90658 -0.00091 0.00000 -0.02444 -0.02424 1.88234 A21 1.83978 0.00035 0.00000 0.00716 0.00720 1.84698 A22 2.12463 -0.00254 0.00000 0.00481 0.00518 2.12981 A23 2.09752 0.00123 0.00000 -0.00519 -0.00550 2.09202 A24 2.01830 0.00131 0.00000 -0.00472 -0.00481 2.01349 A25 1.28438 0.00235 0.00000 -0.06352 -0.06352 1.22086 A26 1.84087 0.00313 0.00000 -0.05053 -0.05069 1.79018 A27 2.09962 -0.00241 0.00000 0.09186 0.09078 2.19040 A28 1.01065 0.00113 0.00000 -0.02487 -0.02389 0.98676 A29 2.20873 -0.00108 0.00000 0.00834 0.00598 2.21471 A30 1.85940 0.00154 0.00000 0.00310 0.00200 1.86139 A31 2.09575 -0.00083 0.00000 -0.04583 -0.04466 2.05109 A32 1.86818 0.00174 0.00000 0.00956 0.00933 1.87751 A33 2.20823 -0.00073 0.00000 0.00962 0.00971 2.21794 A34 2.10320 -0.00072 0.00000 -0.02512 -0.02509 2.07811 A35 1.90223 0.00002 0.00000 0.00383 0.00257 1.90480 A36 2.35485 -0.00044 0.00000 -0.00118 -0.00163 2.35322 A37 2.02552 0.00044 0.00000 -0.00040 -0.00085 2.02467 A38 1.88097 -0.00136 0.00000 0.00135 0.00077 1.88174 A39 1.91098 -0.00188 0.00000 -0.01388 -0.01391 1.89707 A40 2.35158 0.00079 0.00000 0.00152 0.00142 2.35300 A41 2.02052 0.00110 0.00000 0.01204 0.01193 2.03244 D1 -0.03286 -0.00070 0.00000 0.02971 0.02997 -0.00288 D2 2.93641 0.00028 0.00000 0.04631 0.04670 2.98311 D3 -3.00583 -0.00100 0.00000 0.10824 0.10660 -2.89923 D4 -0.03656 -0.00002 0.00000 0.12483 0.12333 0.08676 D5 0.55545 -0.00137 0.00000 -0.02352 -0.02328 0.53217 D6 -2.90957 -0.00115 0.00000 -0.04314 -0.04252 -2.95209 D7 -2.75573 -0.00099 0.00000 -0.11024 -0.11179 -2.86753 D8 0.06243 -0.00077 0.00000 -0.12986 -0.13104 -0.06861 D9 -0.61907 0.00150 0.00000 0.00869 0.00838 -0.61069 D10 2.98260 0.00000 0.00000 -0.02132 -0.02118 2.96142 D11 2.69438 0.00070 0.00000 -0.00447 -0.00526 2.68912 D12 0.01287 -0.00081 0.00000 -0.03448 -0.03481 -0.02195 D13 0.74010 -0.00198 0.00000 -0.04469 -0.04463 0.69547 D14 2.89455 0.00075 0.00000 -0.05397 -0.05375 2.84080 D15 -1.35035 -0.00073 0.00000 -0.09688 -0.09661 -1.44697 D16 -2.83450 -0.00118 0.00000 -0.01884 -0.01905 -2.85354 D17 -0.68005 0.00155 0.00000 -0.02812 -0.02816 -0.70821 D18 1.35823 0.00007 0.00000 -0.07104 -0.07102 1.28721 D19 -0.23093 0.00060 0.00000 0.04090 0.04099 -0.18995 D20 1.90574 0.00172 0.00000 0.06310 0.06295 1.96869 D21 -2.36189 0.00154 0.00000 0.07399 0.07389 -2.28800 D22 -2.36479 -0.00037 0.00000 0.01020 0.01042 -2.35437 D23 -0.22812 0.00075 0.00000 0.03240 0.03238 -0.19574 D24 1.78744 0.00057 0.00000 0.04329 0.04332 1.83076 D25 1.82839 0.00080 0.00000 0.09681 0.09724 1.92563 D26 -2.31812 0.00191 0.00000 0.11900 0.11920 -2.19892 D27 -0.30256 0.00174 0.00000 0.12989 0.13014 -0.17242 D28 -0.74530 0.00205 0.00000 0.05373 0.05339 -0.69191 D29 1.43508 0.00358 0.00000 0.07175 0.07054 1.50562 D30 -2.75359 0.00219 0.00000 0.03720 0.03875 -2.71484 D31 -0.38691 0.00098 0.00000 -0.01407 -0.01414 -0.40105 D32 3.06436 0.00075 0.00000 0.00489 0.00452 3.06888 D33 -2.52488 -0.00026 0.00000 -0.03313 -0.03300 -2.55788 D34 0.92639 -0.00049 0.00000 -0.01416 -0.01434 0.91205 D35 1.75070 -0.00012 0.00000 -0.03512 -0.03491 1.71579 D36 -1.08122 -0.00036 0.00000 -0.01615 -0.01625 -1.09746 D37 -1.05652 -0.00377 0.00000 -0.15012 -0.15083 -1.20735 D38 1.58483 -0.00450 0.00000 -0.06927 -0.06694 1.51789 D39 -2.80319 -0.00395 0.00000 -0.17929 -0.18092 -2.98411 D40 -1.12851 -0.00134 0.00000 0.08500 0.08463 -1.04389 D41 2.49176 -0.00190 0.00000 0.10501 0.10486 2.59662 D42 2.55468 -0.00018 0.00000 -0.03256 -0.03266 2.52202 D43 -0.10823 -0.00074 0.00000 -0.01255 -0.01243 -0.12066 D44 -0.07312 0.00065 0.00000 0.04994 0.04970 -0.02343 D45 -2.73604 0.00009 0.00000 0.06996 0.06993 -2.66611 D46 1.77704 0.00230 0.00000 -0.07590 -0.07607 1.70097 D47 -1.34702 0.00142 0.00000 -0.05111 -0.05116 -1.39818 D48 0.06344 -0.00079 0.00000 -0.00828 -0.00796 0.05548 D49 -3.06062 -0.00167 0.00000 0.01651 0.01695 -3.04367 D50 -2.60437 0.00013 0.00000 0.04990 0.04916 -2.55521 D51 0.55476 -0.00075 0.00000 0.07469 0.07407 0.62883 D52 0.06038 -0.00031 0.00000 -0.07597 -0.07611 -0.01573 D53 -3.04149 -0.00116 0.00000 -0.15215 -0.15218 3.08952 D54 2.75790 0.00014 0.00000 -0.08389 -0.08400 2.67390 D55 -0.34396 -0.00071 0.00000 -0.16007 -0.16007 -0.50403 D56 -0.02045 -0.00003 0.00000 0.07136 0.07134 0.05089 D57 3.08984 0.00062 0.00000 0.13136 0.13132 -3.06203 D58 -0.02569 0.00067 0.00000 -0.03929 -0.03939 -0.06508 D59 3.10208 0.00137 0.00000 -0.05891 -0.05919 3.04289 Item Value Threshold Converged? Maximum Force 0.012975 0.000450 NO RMS Force 0.002143 0.000300 NO Maximum Displacement 0.287908 0.001800 NO RMS Displacement 0.098797 0.001200 NO Predicted change in Energy=-2.613632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333859 -0.863105 2.286810 2 6 0 -0.608813 0.508055 2.369501 3 6 0 -0.023053 1.349283 1.442782 4 6 0 1.362950 1.022606 0.964137 5 6 0 1.603112 -0.457701 0.737090 6 6 0 0.510295 -1.304478 1.275372 7 1 0 -0.328747 2.402968 1.350959 8 1 0 -1.384084 0.867980 3.058615 9 1 0 -0.972587 -1.546795 2.865053 10 1 0 1.596571 1.576237 0.012873 11 1 0 2.089324 1.425889 1.723728 12 1 0 1.752159 -0.662220 -0.358863 13 1 0 2.561069 -0.769101 1.240642 14 1 0 0.604862 -2.384330 1.070997 15 6 0 -1.224709 0.612326 -0.031858 16 6 0 -1.071737 -0.768464 -0.137788 17 6 0 -0.327924 -1.041778 -1.391784 18 8 0 -0.056430 0.177411 -2.042684 19 1 0 -2.085236 1.147861 0.378271 20 1 0 -1.735031 -1.536674 0.263424 21 6 0 -0.534264 1.215934 -1.226640 22 8 0 -0.284701 2.352988 -1.592128 23 8 0 0.104920 -2.046322 -1.934380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400898 0.000000 3 C 2.388230 1.381878 0.000000 4 C 2.860862 2.475412 1.502273 0.000000 5 C 2.513531 2.913771 2.531324 1.516752 0.000000 6 C 1.389393 2.394743 2.711998 2.497841 1.483586 7 H 3.397510 2.169461 1.100969 2.217402 3.506044 8 H 2.166866 1.097939 2.166789 3.457882 4.008772 9 H 1.099896 2.144833 3.363293 3.958540 3.514055 10 H 3.853276 3.399768 2.172401 1.125161 2.159035 11 H 3.380587 2.922223 2.132355 1.125716 2.181231 12 H 3.375116 3.793113 3.231632 2.177258 1.124792 13 H 3.079596 3.599111 3.347550 2.173052 1.126150 14 H 2.161833 3.394850 3.804256 3.491895 2.195426 15 C 2.889070 2.481275 2.040011 2.802912 3.119745 16 C 2.536158 2.851368 2.843026 3.217122 2.831396 17 C 3.682935 4.077762 3.720871 3.559648 2.932942 18 O 4.461407 4.458904 3.677346 3.430738 3.299180 19 H 3.279303 2.560112 2.329453 3.499845 4.038625 20 H 2.551680 3.144017 3.556754 4.079019 3.540020 21 C 4.087407 3.665908 2.721201 2.904531 3.350472 22 O 5.039031 4.382161 3.207268 3.319513 4.109631 23 O 4.405789 5.055457 4.790797 4.404811 3.450370 6 7 8 9 10 6 C 0.000000 7 H 3.801955 0.000000 8 H 3.389425 2.527057 0.000000 9 H 2.187406 4.278743 2.457220 0.000000 10 H 3.327524 2.486123 4.320009 4.948619 0.000000 11 H 3.185790 2.634523 3.762679 4.417553 1.786739 12 H 2.150685 4.080324 4.884331 4.312812 2.274442 13 H 2.119789 4.292461 4.642121 3.966137 2.817495 14 H 1.103083 4.885512 4.299308 2.531492 4.217724 15 C 2.897106 2.433378 3.105122 3.621803 2.981735 16 C 2.187958 3.581395 3.604512 3.103657 3.555304 17 C 2.808085 4.403284 4.956682 4.334893 3.539878 18 O 3.677862 4.067441 5.316277 5.281866 2.985706 19 H 3.681785 2.367840 2.784635 3.831872 3.724610 20 H 2.473751 4.322169 3.703865 2.711070 4.566460 21 C 3.701843 2.845225 4.382543 4.956486 2.491318 22 O 4.715044 2.943841 5.004329 5.962211 2.592018 23 O 3.319212 5.547766 5.969949 4.944200 4.374900 11 12 13 14 15 11 H 0.000000 12 H 2.968344 0.000000 13 H 2.296496 1.795598 0.000000 14 H 4.140948 2.515244 2.542536 0.000000 15 C 3.837549 3.254711 4.226074 3.680158 0.000000 16 C 4.274662 2.834528 3.885530 2.623579 1.393271 17 C 4.651761 2.353239 3.917945 2.955981 2.321569 18 O 4.510967 2.609833 4.304348 4.085930 2.365893 19 H 4.394827 4.306432 5.099663 4.493647 1.093394 20 H 5.053213 3.648617 4.472203 2.616447 2.228411 21 C 3.953728 3.083542 4.428196 4.420253 1.506175 22 O 4.182155 3.842034 5.086298 5.506881 2.519517 23 O 5.419951 2.666719 4.212449 3.065368 3.529293 16 17 18 19 20 16 C 0.000000 17 C 1.483396 0.000000 18 O 2.356725 1.408474 0.000000 19 H 2.228408 3.318999 3.304368 0.000000 20 H 1.091364 2.228135 3.327750 2.709716 0.000000 21 C 2.326437 2.273128 1.404558 2.232910 3.352459 22 O 3.532421 3.400947 2.233438 2.928605 4.547087 23 O 2.499036 1.221013 2.232208 4.510869 2.911272 21 22 23 21 C 0.000000 22 O 1.220146 0.000000 23 O 3.398789 4.429771 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.201637 0.863571 -0.594405 2 6 0 2.250968 -0.528586 -0.742666 3 6 0 1.380916 -1.297062 0.007028 4 6 0 1.039401 -0.832998 1.394412 5 6 0 0.843558 0.666496 1.511450 6 6 0 1.278221 1.397554 0.295863 7 1 0 1.255097 -2.373718 -0.185629 8 1 0 2.860575 -0.970424 -1.541808 9 1 0 2.718989 1.475062 -1.348193 10 1 0 0.112406 -1.348467 1.769857 11 1 0 1.863429 -1.175726 2.080526 12 1 0 -0.231985 0.899600 1.743884 13 1 0 1.438417 1.060793 2.382592 14 1 0 1.089031 2.484253 0.305050 15 6 0 -0.198976 -0.657560 -1.113966 16 6 0 -0.283129 0.732870 -1.085274 17 6 0 -1.458428 1.093395 -0.255120 18 8 0 -2.085978 -0.085116 0.193313 19 1 0 0.123905 -1.278425 -1.954076 20 1 0 0.056054 1.428617 -1.854669 21 6 0 -1.324643 -1.175791 -0.257886 22 8 0 -1.669828 -2.278632 0.133706 23 8 0 -1.952078 2.142135 0.128713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177646 0.9156221 0.6997604 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4505674141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999408 0.025734 0.001410 0.022787 Ang= 3.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.451792797145E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-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 -0.006900592 0.011765596 0.008364794 2 6 -0.003468278 -0.018710148 0.024676004 3 6 0.014946641 0.006417347 -0.018611328 4 6 -0.000552167 0.008112538 -0.002778545 5 6 0.002235109 0.000505471 0.004990363 6 6 -0.005641874 -0.007553650 -0.005803191 7 1 0.002047274 0.002798377 0.002156642 8 1 -0.001344770 0.000873983 0.000569895 9 1 0.004800535 -0.003547436 0.001220347 10 1 -0.002511305 0.001137532 -0.000084041 11 1 -0.001095740 -0.001778339 0.001486672 12 1 0.000504838 -0.000382852 0.000139895 13 1 0.000116847 0.000779263 0.000472347 14 1 -0.000917299 -0.000334073 -0.001017642 15 6 0.000931377 0.034049804 -0.010442912 16 6 0.005069559 -0.027979233 -0.004407316 17 6 0.000817127 -0.003704855 -0.001488340 18 8 0.003115662 0.001508925 -0.001861796 19 1 -0.004589044 -0.001547810 -0.000317972 20 1 -0.001390587 0.000004094 0.001199868 21 6 -0.002758524 -0.002181904 0.003567725 22 8 -0.002272254 0.000163961 -0.000699275 23 8 -0.001142534 -0.000396591 -0.001332191 ------------------------------------------------------------------- Cartesian Forces: Max 0.034049804 RMS 0.007920755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.074313304 RMS 0.008579740 Search for a saddle point. Step number 23 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.23409 -0.01804 0.00585 0.00765 0.01044 Eigenvalues --- 0.01148 0.01626 0.01806 0.02133 0.02690 Eigenvalues --- 0.02911 0.03323 0.03637 0.03813 0.04263 Eigenvalues --- 0.04674 0.04791 0.05298 0.05459 0.06067 Eigenvalues --- 0.06367 0.07408 0.08479 0.09096 0.09501 Eigenvalues --- 0.10696 0.10927 0.11971 0.13755 0.14007 Eigenvalues --- 0.15550 0.15818 0.17670 0.20702 0.21925 Eigenvalues --- 0.23880 0.24427 0.26592 0.29825 0.31392 Eigenvalues --- 0.32205 0.32667 0.33256 0.34133 0.34497 Eigenvalues --- 0.34972 0.36029 0.36377 0.36503 0.38375 Eigenvalues --- 0.39165 0.39430 0.40366 0.47550 0.48974 Eigenvalues --- 0.50716 0.60293 0.69453 0.77575 1.16704 Eigenvalues --- 1.19209 1.83254 3.45082 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 D9 1 -0.39912 0.35023 0.22090 -0.21811 -0.20248 D13 R4 D14 R2 D37 1 0.18968 0.17855 0.17390 0.15350 -0.15061 RFO step: Lambda0=6.204454481D-05 Lambda=-2.47350378D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.12264563 RMS(Int)= 0.00441652 Iteration 2 RMS(Cart)= 0.00852378 RMS(Int)= 0.00088163 Iteration 3 RMS(Cart)= 0.00002793 RMS(Int)= 0.00088149 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64731 -0.00689 0.00000 -0.01169 -0.01131 2.63600 R2 2.62557 0.00713 0.00000 0.01955 0.01983 2.64540 R3 2.07850 0.00006 0.00000 -0.00052 -0.00052 2.07798 R4 2.61137 0.02705 0.00000 0.04863 0.04867 2.66004 R5 2.07480 0.00159 0.00000 0.00266 0.00266 2.07747 R6 2.83888 -0.00581 0.00000 -0.02381 -0.02376 2.81513 R7 2.08053 0.00193 0.00000 0.00532 0.00532 2.08585 R8 2.86625 0.00330 0.00000 0.00405 0.00366 2.86991 R9 2.12625 0.01295 0.00000 -0.00576 -0.00576 2.12049 R10 2.12729 -0.00034 0.00000 0.00136 0.00136 2.12865 R11 2.80357 0.00840 0.00000 0.02105 0.02072 2.82430 R12 2.12555 0.00000 0.00000 0.00264 0.00264 2.12819 R13 2.12812 0.00010 0.00000 -0.00148 -0.00148 2.12664 R14 2.08452 0.00044 0.00000 0.00120 0.00120 2.08573 R15 5.63466 0.00236 0.00000 -0.15101 -0.15101 5.48365 R16 2.63290 0.02856 0.00000 0.05551 0.05517 2.68807 R17 2.06621 0.00273 0.00000 -0.00113 -0.00113 2.06508 R18 2.84626 -0.00384 0.00000 -0.02709 -0.02735 2.81891 R19 2.80321 0.00253 0.00000 -0.00817 -0.00808 2.79513 R20 2.06238 0.00128 0.00000 0.00112 0.00112 2.06350 R21 2.66163 0.00373 0.00000 0.01078 0.01111 2.67274 R22 2.30738 0.00051 0.00000 0.00131 0.00131 2.30869 R23 2.65423 0.00389 0.00000 0.00078 0.00099 2.65522 R24 2.30574 -0.00010 0.00000 0.00037 0.00037 2.30611 A1 2.06366 0.00018 0.00000 0.00359 0.00314 2.06680 A2 2.05261 0.00451 0.00000 0.04497 0.04533 2.09794 A3 2.13895 -0.00424 0.00000 -0.04247 -0.04264 2.09631 A4 2.06355 -0.00133 0.00000 -0.01796 -0.01861 2.04494 A5 2.09035 0.00092 0.00000 0.00636 0.00646 2.09681 A6 2.11842 0.00030 0.00000 0.01596 0.01614 2.13457 A7 2.06278 0.00031 0.00000 0.02947 0.02813 2.09091 A8 2.11864 -0.00046 0.00000 -0.01501 -0.01450 2.10414 A9 2.02385 -0.00190 0.00000 -0.00597 -0.00544 2.01841 A10 1.98888 -0.00322 0.00000 0.00025 -0.00138 1.98750 A11 1.93257 0.00990 0.00000 0.01171 0.01210 1.94467 A12 1.87803 -0.00533 0.00000 -0.00947 -0.00886 1.86917 A13 1.89736 0.00369 0.00000 -0.01725 -0.01657 1.88079 A14 1.92674 0.00189 0.00000 0.01301 0.01339 1.94013 A15 1.83405 -0.00732 0.00000 0.00240 0.00219 1.83624 A16 1.96720 0.00444 0.00000 0.00577 0.00332 1.97052 A17 1.92229 -0.00371 0.00000 -0.00029 0.00006 1.92234 A18 1.91519 0.00089 0.00000 -0.00335 -0.00238 1.91281 A19 1.92554 0.00186 0.00000 -0.01540 -0.01444 1.91110 A20 1.88234 -0.00435 0.00000 0.00619 0.00679 1.88914 A21 1.84698 0.00063 0.00000 0.00733 0.00704 1.85401 A22 2.12981 -0.00307 0.00000 -0.00546 -0.00673 2.12308 A23 2.09202 0.00028 0.00000 0.01416 0.01427 2.10629 A24 2.01349 0.00156 0.00000 -0.01720 -0.01643 1.99706 A25 1.22086 0.07431 0.00000 0.14511 0.14511 1.36597 A26 1.79018 -0.00247 0.00000 -0.06985 -0.07117 1.71901 A27 2.19040 0.00230 0.00000 0.11827 0.11730 2.30769 A28 0.98676 0.00271 0.00000 0.04217 0.04225 1.02901 A29 2.21471 0.00050 0.00000 -0.06578 -0.06433 2.15038 A30 1.86139 -0.00414 0.00000 0.00938 0.00981 1.87120 A31 2.05109 0.00163 0.00000 0.03318 0.03014 2.08123 A32 1.87751 -0.00181 0.00000 -0.01445 -0.01541 1.86209 A33 2.21794 -0.00048 0.00000 -0.01513 -0.01494 2.20301 A34 2.07811 0.00164 0.00000 0.02668 0.02742 2.10553 A35 1.90480 -0.00103 0.00000 -0.00345 -0.00397 1.90084 A36 2.35322 0.00092 0.00000 0.01428 0.01415 2.36737 A37 2.02467 0.00014 0.00000 -0.01205 -0.01219 2.01248 A38 1.88174 0.00375 0.00000 0.01312 0.01284 1.89458 A39 1.89707 0.00330 0.00000 -0.00604 -0.00685 1.89022 A40 2.35300 -0.00224 0.00000 0.00018 0.00052 2.35351 A41 2.03244 -0.00103 0.00000 0.00646 0.00681 2.03925 D1 -0.00288 0.00036 0.00000 0.05958 0.05941 0.05653 D2 2.98311 -0.00040 0.00000 0.09202 0.09224 3.07536 D3 -2.89923 -0.00091 0.00000 0.03954 0.03835 -2.86088 D4 0.08676 -0.00167 0.00000 0.07198 0.07118 0.15795 D5 0.53217 0.00182 0.00000 -0.01222 -0.01284 0.51933 D6 -2.95209 -0.00215 0.00000 -0.04491 -0.04557 -2.99766 D7 -2.86753 0.00450 0.00000 0.02229 0.02130 -2.84623 D8 -0.06861 0.00053 0.00000 -0.01041 -0.01142 -0.08004 D9 -0.61069 -0.00426 0.00000 -0.02593 -0.02566 -0.63636 D10 2.96142 0.00157 0.00000 -0.04711 -0.04675 2.91467 D11 2.68912 -0.00355 0.00000 -0.05795 -0.05826 2.63086 D12 -0.02195 0.00229 0.00000 -0.07912 -0.07935 -0.10130 D13 0.69547 -0.00010 0.00000 -0.07408 -0.07428 0.62119 D14 2.84080 0.01006 0.00000 -0.08760 -0.08785 2.75295 D15 -1.44697 0.00352 0.00000 -0.08396 -0.08399 -1.53095 D16 -2.85354 -0.00531 0.00000 -0.05688 -0.05694 -2.91049 D17 -0.70821 0.00485 0.00000 -0.07041 -0.07051 -0.77872 D18 1.28721 -0.00169 0.00000 -0.06676 -0.06665 1.22055 D19 -0.18995 0.00290 0.00000 0.12384 0.12375 -0.06620 D20 1.96869 0.00575 0.00000 0.10774 0.10741 2.07610 D21 -2.28800 0.00488 0.00000 0.11451 0.11458 -2.17341 D22 -2.35437 -0.01054 0.00000 0.12159 0.12158 -2.23279 D23 -0.19574 -0.00769 0.00000 0.10549 0.10524 -0.09050 D24 1.83076 -0.00856 0.00000 0.11225 0.11242 1.94318 D25 1.92563 -0.00489 0.00000 0.12139 0.12121 2.04684 D26 -2.19892 -0.00205 0.00000 0.10529 0.10487 -2.09406 D27 -0.17242 -0.00291 0.00000 0.11205 0.11204 -0.06038 D28 -0.69191 -0.01576 0.00000 -0.02782 -0.02708 -0.71899 D29 1.50562 -0.01038 0.00000 -0.03169 -0.03237 1.47325 D30 -2.71484 -0.01025 0.00000 -0.02370 -0.02376 -2.73860 D31 -0.40105 -0.00570 0.00000 -0.08759 -0.08797 -0.48903 D32 3.06888 -0.00171 0.00000 -0.06191 -0.06268 3.00619 D33 -2.55788 -0.00546 0.00000 -0.07986 -0.07970 -2.63758 D34 0.91205 -0.00148 0.00000 -0.05418 -0.05441 0.85764 D35 1.71579 -0.00476 0.00000 -0.08391 -0.08416 1.63163 D36 -1.09746 -0.00078 0.00000 -0.05823 -0.05887 -1.15633 D37 -1.20735 -0.00416 0.00000 0.01125 0.01224 -1.19511 D38 1.51789 -0.00355 0.00000 -0.05491 -0.05950 1.45839 D39 -2.98411 -0.00098 0.00000 -0.04772 -0.04413 -3.02824 D40 -1.04389 -0.00147 0.00000 0.01683 0.01945 -1.02444 D41 2.59662 -0.00053 0.00000 0.01499 0.01733 2.61395 D42 2.52202 -0.00266 0.00000 0.02400 0.02315 2.54517 D43 -0.12066 -0.00172 0.00000 0.02215 0.02104 -0.09963 D44 -0.02343 0.00051 0.00000 0.04676 0.04668 0.02325 D45 -2.66611 0.00145 0.00000 0.04491 0.04456 -2.62155 D46 1.70097 -0.00081 0.00000 -0.09624 -0.09593 1.60504 D47 -1.39818 -0.00168 0.00000 -0.11525 -0.11526 -1.51343 D48 0.05548 -0.00111 0.00000 -0.01526 -0.01523 0.04025 D49 -3.04367 -0.00198 0.00000 -0.03426 -0.03455 -3.07822 D50 -2.55521 0.00192 0.00000 0.04358 0.04454 -2.51067 D51 0.62883 0.00104 0.00000 0.02457 0.02521 0.65404 D52 -0.01573 0.00024 0.00000 -0.06434 -0.06340 -0.07913 D53 3.08952 0.00139 0.00000 -0.10991 -0.10972 2.97980 D54 2.67390 -0.00121 0.00000 -0.07544 -0.07471 2.59919 D55 -0.50403 -0.00007 0.00000 -0.12101 -0.12103 -0.62506 D56 0.05089 -0.00089 0.00000 0.05438 0.05474 0.10563 D57 -3.06203 -0.00182 0.00000 0.08976 0.08997 -2.97206 D58 -0.06508 0.00090 0.00000 -0.02525 -0.02513 -0.09021 D59 3.04289 0.00154 0.00000 -0.01030 -0.00987 3.03302 Item Value Threshold Converged? Maximum Force 0.074313 0.000450 NO RMS Force 0.008580 0.000300 NO Maximum Displacement 0.500730 0.001800 NO RMS Displacement 0.121946 0.001200 NO Predicted change in Energy=-1.449616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345216 -0.869224 2.377845 2 6 0 -0.535022 0.503698 2.535446 3 6 0 0.032581 1.346934 1.561689 4 6 0 1.351623 1.001824 0.961490 5 6 0 1.569725 -0.489190 0.772471 6 6 0 0.446923 -1.314363 1.312929 7 1 0 -0.254338 2.411258 1.504889 8 1 0 -1.201635 0.881882 3.323591 9 1 0 -0.969092 -1.581677 2.936730 10 1 0 1.490294 1.497189 -0.035767 11 1 0 2.144538 1.447779 1.625767 12 1 0 1.717437 -0.724223 -0.318970 13 1 0 2.517883 -0.800846 1.292397 14 1 0 0.512958 -2.389215 1.070998 15 6 0 -1.283821 0.657209 -0.174644 16 6 0 -1.075157 -0.748885 -0.227313 17 6 0 -0.240391 -1.010070 -1.420098 18 8 0 -0.047571 0.204084 -2.119414 19 1 0 -2.207929 1.111850 0.190764 20 1 0 -1.749250 -1.516176 0.159001 21 6 0 -0.599263 1.249752 -1.360159 22 8 0 -0.413779 2.384626 -1.768686 23 8 0 0.352593 -1.975647 -1.876826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394911 0.000000 3 C 2.391693 1.407631 0.000000 4 C 2.895884 2.506970 1.489701 0.000000 5 C 2.527578 2.919566 2.521314 1.518690 0.000000 6 C 1.399886 2.400856 2.704822 2.511318 1.494553 7 H 3.395861 2.186234 1.103782 2.204744 3.503746 8 H 2.166623 1.099349 2.200878 3.480378 4.008551 9 H 1.099620 2.167541 3.386864 3.995219 3.510432 10 H 3.846366 3.420537 2.167803 1.122113 2.145987 11 H 3.483245 2.983094 2.115334 1.126435 2.193256 12 H 3.398289 3.837844 3.265778 2.180054 1.126190 13 H 3.062712 3.545030 3.295785 2.172391 1.125369 14 H 2.180524 3.407611 3.798730 3.494925 2.194532 15 C 3.118681 2.815821 2.285495 2.890523 3.217760 16 C 2.708162 3.081160 2.969860 3.219859 2.839438 17 C 3.802000 4.245542 3.810648 3.500598 2.890535 18 O 4.633133 4.689893 3.855262 3.476507 3.385155 19 H 3.489653 2.943808 2.637155 3.643698 4.143957 20 H 2.704280 3.346899 3.652377 4.074276 3.527980 21 C 4.304331 3.966921 2.990964 3.042610 3.503789 22 O 5.271238 4.698738 3.516736 3.533078 4.318632 23 O 4.451217 5.138400 4.792216 4.233135 3.272574 6 7 8 9 10 6 C 0.000000 7 H 3.795902 0.000000 8 H 3.403527 2.558132 0.000000 9 H 2.171011 4.301694 2.504567 0.000000 10 H 3.288226 2.500577 4.348606 4.935964 0.000000 11 H 3.257176 2.587955 3.794696 4.537722 1.786386 12 H 2.150712 4.128632 4.936476 4.307232 2.250882 13 H 2.133774 4.248291 4.559839 3.933513 2.846213 14 H 1.103720 4.880732 4.325977 2.515859 4.157434 15 C 3.015865 2.637680 3.506405 3.846077 2.901822 16 C 2.238043 3.696048 3.909515 3.273524 3.415125 17 C 2.834508 4.501248 5.196735 4.454177 3.346340 18 O 3.785655 4.248523 5.605138 5.440840 2.894604 19 H 3.767494 2.689221 3.298503 4.041056 3.725139 20 H 2.489068 4.412586 4.008140 2.885952 4.428651 21 C 3.848973 3.110719 4.736633 5.159168 2.486260 22 O 4.890775 3.277564 5.367516 6.179067 2.723241 23 O 3.258946 5.572190 6.133956 5.007233 4.091998 11 12 13 14 15 11 H 0.000000 12 H 2.946525 0.000000 13 H 2.303658 1.800857 0.000000 14 H 4.206227 2.480922 2.567422 0.000000 15 C 3.952231 3.307073 4.327942 3.749764 0.000000 16 C 4.315747 2.794206 3.901557 2.626480 1.422468 17 C 4.583253 2.264350 3.874207 2.945358 2.328030 18 O 4.514255 2.686746 4.385418 4.149472 2.348567 19 H 4.595221 4.363426 5.215870 4.520563 1.092793 20 H 5.108622 3.587975 4.472662 2.590660 2.247564 21 C 4.059977 3.216792 4.577947 4.515488 1.491701 22 O 4.352583 4.038403 5.302084 5.631358 2.506374 23 O 5.215273 2.419871 4.014051 2.981010 3.536552 16 17 18 19 20 16 C 0.000000 17 C 1.479118 0.000000 18 O 2.354598 1.414352 0.000000 19 H 2.218174 3.311892 3.290609 0.000000 20 H 1.091959 2.241953 3.323580 2.667942 0.000000 21 C 2.346138 2.288925 1.405081 2.238791 3.358671 22 O 3.554172 3.416948 2.238723 2.945908 4.551451 23 O 2.502859 1.221707 2.229396 4.512630 2.962001 21 22 23 21 C 0.000000 22 O 1.220343 0.000000 23 O 3.402377 4.428430 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374037 0.620415 -0.665173 2 6 0 2.382632 -0.773931 -0.626391 3 6 0 1.395752 -1.401170 0.157232 4 6 0 0.965231 -0.780904 1.441416 5 6 0 0.939399 0.737292 1.412518 6 6 0 1.439929 1.303074 0.122926 7 1 0 1.211167 -2.485484 0.064893 8 1 0 3.061378 -1.340127 -1.280067 9 1 0 2.932084 1.155516 -1.447102 10 1 0 -0.055180 -1.134888 1.745709 11 1 0 1.660667 -1.160596 2.242077 12 1 0 -0.105007 1.111151 1.606806 13 1 0 1.578291 1.141585 2.246077 14 1 0 1.307525 2.394102 0.021320 15 6 0 -0.391089 -0.751272 -1.110963 16 6 0 -0.290750 0.667229 -1.145651 17 6 0 -1.364494 1.190498 -0.273268 18 8 0 -2.151674 0.108162 0.184213 19 1 0 -0.163972 -1.388495 -1.969195 20 1 0 0.096470 1.266703 -1.972129 21 6 0 -1.552578 -1.090422 -0.238557 22 8 0 -2.045015 -2.127995 0.173978 23 8 0 -1.667288 2.284293 0.178943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223765 0.8541270 0.6613038 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 468.3289974286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998466 0.028817 -0.000884 0.047271 Ang= 6.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.433915582818E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009938407 -0.013910222 -0.020892831 2 6 0.008396939 0.021746889 -0.020037378 3 6 -0.007523779 -0.006726949 0.017082285 4 6 -0.003252145 0.000630211 -0.004085991 5 6 -0.005139916 -0.002560006 0.007232044 6 6 -0.001627430 0.002367567 0.012208437 7 1 -0.000506714 -0.002501551 0.000278833 8 1 -0.001749639 0.001592566 -0.003832822 9 1 0.002444122 -0.000385762 0.002448943 10 1 -0.002561559 0.003722842 -0.001298911 11 1 -0.000217251 -0.002755641 0.001407248 12 1 0.003263319 0.000594839 0.002355613 13 1 -0.000779097 -0.000126212 0.000551087 14 1 -0.002668344 0.001155883 -0.000151122 15 6 -0.003729289 -0.026787507 -0.002703817 16 6 -0.009481674 0.024026405 -0.001289709 17 6 0.006861881 0.001726045 -0.004050010 18 8 0.004802524 -0.001349474 -0.002950999 19 1 0.006240963 0.004068314 0.008445374 20 1 0.002536270 0.000641683 0.003350067 21 6 0.001155761 -0.002788957 0.009165442 22 8 -0.001261887 -0.001680627 -0.001239994 23 8 -0.005141463 -0.000700338 -0.001991787 ------------------------------------------------------------------- Cartesian Forces: Max 0.026787507 RMS 0.007817525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045406657 RMS 0.006737119 Search for a saddle point. Step number 24 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.23325 -0.01571 0.00638 0.00930 0.01136 Eigenvalues --- 0.01429 0.01696 0.01807 0.02141 0.02678 Eigenvalues --- 0.02944 0.03330 0.03629 0.03791 0.04262 Eigenvalues --- 0.04740 0.04845 0.05286 0.05474 0.06166 Eigenvalues --- 0.06461 0.07388 0.08482 0.09200 0.09558 Eigenvalues --- 0.10635 0.11108 0.11987 0.13767 0.14199 Eigenvalues --- 0.15512 0.15793 0.17801 0.20730 0.21932 Eigenvalues --- 0.23899 0.24440 0.26785 0.30333 0.31849 Eigenvalues --- 0.32216 0.32788 0.33281 0.34160 0.34617 Eigenvalues --- 0.35003 0.36052 0.36458 0.36546 0.38563 Eigenvalues --- 0.39252 0.39449 0.40454 0.47824 0.49356 Eigenvalues --- 0.52971 0.62279 0.69588 0.79555 1.16708 Eigenvalues --- 1.19219 1.84160 3.46939 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 D9 1 -0.40141 0.35020 0.21245 -0.20934 -0.20460 D13 R4 D14 R2 D37 1 0.19092 0.17630 0.17624 0.15280 -0.15253 RFO step: Lambda0=3.053985895D-05 Lambda=-2.03833719D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.09439829 RMS(Int)= 0.00449389 Iteration 2 RMS(Cart)= 0.00937021 RMS(Int)= 0.00086449 Iteration 3 RMS(Cart)= 0.00003440 RMS(Int)= 0.00086421 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63600 0.01206 0.00000 0.01958 0.02005 2.65605 R2 2.64540 -0.01997 0.00000 -0.04646 -0.04658 2.59882 R3 2.07798 0.00011 0.00000 0.00214 0.00214 2.08012 R4 2.66004 -0.02742 0.00000 -0.04177 -0.04117 2.61886 R5 2.07747 -0.00114 0.00000 -0.00182 -0.00182 2.07565 R6 2.81513 -0.00392 0.00000 0.01482 0.01473 2.82986 R7 2.08585 -0.00229 0.00000 -0.00327 -0.00327 2.08257 R8 2.86991 0.00089 0.00000 0.01264 0.01212 2.88203 R9 2.12049 -0.00451 0.00000 0.00568 0.00568 2.12616 R10 2.12865 -0.00041 0.00000 -0.00493 -0.00493 2.12372 R11 2.82430 -0.00635 0.00000 -0.01595 -0.01622 2.80807 R12 2.12819 -0.00198 0.00000 -0.00315 -0.00315 2.12504 R13 2.12664 -0.00037 0.00000 -0.00009 -0.00009 2.12655 R14 2.08573 -0.00125 0.00000 -0.00354 -0.00354 2.08219 R15 5.48365 -0.00139 0.00000 -0.20353 -0.20353 5.28012 R16 2.68807 -0.02227 0.00000 -0.03328 -0.03340 2.65467 R17 2.06508 -0.00076 0.00000 0.00579 0.00579 2.07087 R18 2.81891 -0.00272 0.00000 -0.03226 -0.03233 2.78658 R19 2.79513 0.00652 0.00000 0.03137 0.03138 2.82650 R20 2.06350 -0.00083 0.00000 -0.00023 -0.00023 2.06327 R21 2.67274 -0.00337 0.00000 -0.01437 -0.01426 2.65848 R22 2.30869 -0.00120 0.00000 -0.00328 -0.00328 2.30541 R23 2.65522 0.00171 0.00000 0.02748 0.02756 2.68278 R24 2.30611 -0.00134 0.00000 0.00142 0.00142 2.30753 A1 2.06680 0.00143 0.00000 0.00184 0.00097 2.06777 A2 2.09794 -0.00043 0.00000 0.01063 0.01102 2.10897 A3 2.09631 -0.00077 0.00000 -0.00595 -0.00585 2.09046 A4 2.04494 0.00403 0.00000 0.01838 0.01855 2.06349 A5 2.09681 0.00068 0.00000 0.02286 0.02280 2.11962 A6 2.13457 -0.00460 0.00000 -0.04352 -0.04365 2.09091 A7 2.09091 -0.00237 0.00000 0.00491 0.00292 2.09383 A8 2.10414 0.00006 0.00000 -0.00097 -0.00064 2.10350 A9 2.01841 0.00313 0.00000 0.00410 0.00536 2.02377 A10 1.98750 0.00182 0.00000 -0.01591 -0.01880 1.96870 A11 1.94467 -0.01411 0.00000 -0.03978 -0.03787 1.90680 A12 1.86917 0.00440 0.00000 0.00836 0.00778 1.87695 A13 1.88079 0.00903 0.00000 0.05647 0.05667 1.93746 A14 1.94013 -0.00651 0.00000 -0.05486 -0.05439 1.88574 A15 1.83624 0.00524 0.00000 0.04864 0.04907 1.88531 A16 1.97052 0.00046 0.00000 0.02667 0.02295 1.99347 A17 1.92234 0.00144 0.00000 -0.01394 -0.01310 1.90924 A18 1.91281 -0.00186 0.00000 -0.00401 -0.00285 1.90996 A19 1.91110 -0.00172 0.00000 0.00523 0.00602 1.91712 A20 1.88914 0.00230 0.00000 -0.01558 -0.01396 1.87517 A21 1.85401 -0.00068 0.00000 -0.00001 -0.00054 1.85347 A22 2.12308 -0.00249 0.00000 -0.03735 -0.03881 2.08427 A23 2.10629 0.00042 0.00000 0.00040 0.00092 2.10721 A24 1.99706 0.00287 0.00000 0.03031 0.03119 2.02825 A25 1.36597 -0.04541 0.00000 0.00920 0.00920 1.37517 A26 1.71901 0.00672 0.00000 0.01403 0.01295 1.73196 A27 2.30769 -0.00861 0.00000 -0.03770 -0.03633 2.27136 A28 1.02901 -0.00115 0.00000 -0.08585 -0.08601 0.94301 A29 2.15038 0.00136 0.00000 0.03226 0.03165 2.18203 A30 1.87120 0.00059 0.00000 -0.01754 -0.01769 1.85352 A31 2.08123 -0.00012 0.00000 0.03363 0.03119 2.11242 A32 1.86209 0.00305 0.00000 0.01996 0.01984 1.88194 A33 2.20301 -0.00256 0.00000 -0.03954 -0.03972 2.16329 A34 2.10553 -0.00026 0.00000 0.02437 0.02471 2.13024 A35 1.90084 -0.00060 0.00000 -0.00846 -0.00841 1.89243 A36 2.36737 -0.00032 0.00000 -0.01570 -0.01581 2.35156 A37 2.01248 0.00103 0.00000 0.02540 0.02530 2.03778 A38 1.89458 -0.00652 0.00000 -0.02442 -0.02419 1.87039 A39 1.89022 0.00363 0.00000 0.03189 0.03173 1.92195 A40 2.35351 -0.00072 0.00000 0.00349 0.00336 2.35687 A41 2.03925 -0.00287 0.00000 -0.03480 -0.03493 2.00432 D1 0.05653 -0.00135 0.00000 0.01168 0.01145 0.06798 D2 3.07536 -0.00067 0.00000 -0.01182 -0.01116 3.06419 D3 -2.86088 -0.00241 0.00000 -0.02003 -0.02111 -2.88199 D4 0.15795 -0.00173 0.00000 -0.04353 -0.04372 0.11422 D5 0.51933 -0.00154 0.00000 0.04157 0.03989 0.55923 D6 -2.99766 0.00160 0.00000 0.02681 0.02606 -2.97160 D7 -2.84623 -0.00044 0.00000 0.07545 0.07433 -2.77190 D8 -0.08004 0.00271 0.00000 0.06069 0.06049 -0.01955 D9 -0.63636 0.00449 0.00000 0.01912 0.02086 -0.61550 D10 2.91467 0.00149 0.00000 -0.00436 -0.00242 2.91225 D11 2.63086 0.00337 0.00000 0.03802 0.03815 2.66901 D12 -0.10130 0.00037 0.00000 0.01454 0.01488 -0.08642 D13 0.62119 -0.00351 0.00000 -0.11908 -0.11807 0.50312 D14 2.75295 -0.00108 0.00000 -0.08686 -0.08620 2.66675 D15 -1.53095 0.00039 0.00000 -0.04467 -0.04338 -1.57433 D16 -2.91049 -0.00127 0.00000 -0.09788 -0.09716 -3.00764 D17 -0.77872 0.00116 0.00000 -0.06566 -0.06529 -0.84401 D18 1.22055 0.00263 0.00000 -0.02347 -0.02247 1.19809 D19 -0.06620 -0.00020 0.00000 0.15843 0.15890 0.09270 D20 2.07610 -0.00104 0.00000 0.17380 0.17324 2.24933 D21 -2.17341 -0.00212 0.00000 0.16333 0.16344 -2.00997 D22 -2.23279 0.00998 0.00000 0.17827 0.17886 -2.05393 D23 -0.09050 0.00914 0.00000 0.19364 0.19319 0.10269 D24 1.94318 0.00805 0.00000 0.18318 0.18340 2.12658 D25 2.04684 0.00198 0.00000 0.11679 0.11821 2.16505 D26 -2.09406 0.00114 0.00000 0.13216 0.13255 -1.96151 D27 -0.06038 0.00006 0.00000 0.12170 0.12275 0.06237 D28 -0.71899 0.01049 0.00000 0.04059 0.04153 -0.67747 D29 1.47325 0.00971 0.00000 0.03376 0.03120 1.50445 D30 -2.73860 0.00925 0.00000 0.02269 0.02433 -2.71427 D31 -0.48903 0.00341 0.00000 -0.13103 -0.13114 -0.62017 D32 3.00619 0.00085 0.00000 -0.11221 -0.11268 2.89351 D33 -2.63758 0.00250 0.00000 -0.13551 -0.13497 -2.77255 D34 0.85764 -0.00006 0.00000 -0.11669 -0.11651 0.74113 D35 1.63163 0.00296 0.00000 -0.12975 -0.12985 1.50178 D36 -1.15633 0.00040 0.00000 -0.11093 -0.11139 -1.26772 D37 -1.19511 -0.00707 0.00000 -0.09430 -0.09409 -1.28919 D38 1.45839 -0.00629 0.00000 -0.06106 -0.06243 1.39595 D39 -3.02824 -0.00385 0.00000 -0.06625 -0.06510 -3.09334 D40 -1.02444 -0.00184 0.00000 0.09398 0.09432 -0.93012 D41 2.61395 -0.00254 0.00000 0.07362 0.07424 2.68818 D42 2.54517 0.00147 0.00000 0.09066 0.09034 2.63551 D43 -0.09963 0.00077 0.00000 0.07029 0.07026 -0.02937 D44 0.02325 -0.00122 0.00000 0.00802 0.00794 0.03120 D45 -2.62155 -0.00192 0.00000 -0.01234 -0.01214 -2.63369 D46 1.60504 0.00786 0.00000 -0.01450 -0.01358 1.59146 D47 -1.51343 0.00566 0.00000 -0.04774 -0.04701 -1.56045 D48 0.04025 0.00046 0.00000 -0.01514 -0.01523 0.02503 D49 -3.07822 -0.00174 0.00000 -0.04838 -0.04866 -3.12688 D50 -2.51067 -0.00271 0.00000 -0.09434 -0.09479 -2.60546 D51 0.65404 -0.00491 0.00000 -0.12758 -0.12822 0.52582 D52 -0.07913 0.00146 0.00000 0.00119 0.00133 -0.07780 D53 2.97980 0.00321 0.00000 0.02291 0.02271 3.00251 D54 2.59919 0.00125 0.00000 -0.00173 -0.00117 2.59802 D55 -0.62506 0.00299 0.00000 0.01999 0.02021 -0.60486 D56 0.10563 -0.00191 0.00000 -0.01427 -0.01407 0.09156 D57 -2.97206 -0.00321 0.00000 -0.02925 -0.02923 -3.00129 D58 -0.09021 0.00075 0.00000 0.01627 0.01641 -0.07379 D59 3.03302 0.00251 0.00000 0.04307 0.04281 3.07583 Item Value Threshold Converged? Maximum Force 0.045407 0.000450 NO RMS Force 0.006737 0.000300 NO Maximum Displacement 0.364146 0.001800 NO RMS Displacement 0.092582 0.001200 NO Predicted change in Energy=-1.424631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351762 -0.874344 2.301529 2 6 0 -0.541303 0.511538 2.438986 3 6 0 0.019276 1.347490 1.486360 4 6 0 1.340361 1.001473 0.871947 5 6 0 1.595155 -0.501491 0.825892 6 6 0 0.446375 -1.328612 1.277860 7 1 0 -0.277072 2.407332 1.427795 8 1 0 -1.224910 0.924374 3.193105 9 1 0 -0.964097 -1.587151 2.874776 10 1 0 1.400422 1.452488 -0.157066 11 1 0 2.141607 1.471162 1.504702 12 1 0 1.891962 -0.798068 -0.217420 13 1 0 2.471826 -0.752979 1.485094 14 1 0 0.494666 -2.402393 1.035521 15 6 0 -1.268184 0.628020 -0.080344 16 6 0 -1.080017 -0.757541 -0.215464 17 6 0 -0.240732 -0.989223 -1.431649 18 8 0 -0.024070 0.248230 -2.064792 19 1 0 -2.140955 1.101939 0.382877 20 1 0 -1.781639 -1.507207 0.155800 21 6 0 -0.586518 1.249846 -1.230603 22 8 0 -0.412595 2.395435 -1.615893 23 8 0 0.306292 -1.961750 -1.924882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405520 0.000000 3 C 2.395562 1.385844 0.000000 4 C 2.902702 2.497260 1.497497 0.000000 5 C 2.471237 2.862299 2.517607 1.525104 0.000000 6 C 1.375239 2.389534 2.717979 2.528492 1.485968 7 H 3.396820 2.164801 1.102051 2.213932 3.511235 8 H 2.189219 1.098384 2.154067 3.460395 3.948361 9 H 1.100754 2.184757 3.392173 4.002852 3.453455 10 H 3.811691 3.375674 2.149288 1.125118 2.195942 11 H 3.514715 2.998628 2.126010 1.123824 2.156560 12 H 3.374200 3.833059 3.318620 2.174703 1.124524 13 H 2.941759 3.404094 3.229082 2.175836 1.125320 14 H 2.157348 3.396165 3.806688 3.511162 2.206457 15 C 2.961460 2.624680 2.151686 2.801934 3.208702 16 C 2.622833 2.991133 2.921610 3.183524 2.882105 17 C 3.736595 4.162264 3.747347 3.430639 2.950400 18 O 4.520211 4.541021 3.717651 3.324678 3.397061 19 H 3.284529 2.671150 2.438149 3.516937 4.089715 20 H 2.655036 3.290395 3.628082 4.068566 3.586534 21 C 4.128347 3.743398 2.785393 2.862739 3.472183 22 O 5.103072 4.472994 3.302828 3.347437 4.287838 23 O 4.413393 5.087132 4.761305 4.203837 3.370503 6 7 8 9 10 6 C 0.000000 7 H 3.808298 0.000000 8 H 3.396660 2.492766 0.000000 9 H 2.146256 4.303679 2.545018 0.000000 10 H 3.271656 2.497498 4.288930 4.901267 0.000000 11 H 3.280854 2.594674 3.805669 4.569001 1.819664 12 H 2.146407 4.205476 4.930860 4.282686 2.304399 13 H 2.115834 4.188948 4.404165 3.799029 2.951047 14 H 1.101847 4.887014 4.321977 2.485048 4.135549 15 C 2.934763 2.534312 3.287122 3.705696 2.794118 16 C 2.210432 3.655330 3.803706 3.201761 3.322682 17 C 2.815801 4.440082 5.100864 4.407501 3.206229 18 O 3.725730 4.113866 5.435501 5.352719 2.668114 19 H 3.660990 2.503990 2.961089 3.850423 3.599413 20 H 2.500991 4.382386 3.930364 2.840351 4.356970 21 C 3.742686 2.915924 4.481370 5.004523 2.267483 22 O 4.793762 3.046727 5.094147 6.027541 2.510848 23 O 3.267728 5.538017 6.071910 4.979049 3.997414 11 12 13 14 15 11 H 0.000000 12 H 2.859621 0.000000 13 H 2.248607 1.799120 0.000000 14 H 4.235206 2.469040 2.613780 0.000000 15 C 3.853561 3.469732 4.283156 3.679156 0.000000 16 C 4.278428 2.972256 3.937957 2.598100 1.404793 17 C 4.511229 2.461560 3.990134 2.936798 2.344602 18 O 4.350517 2.859842 4.453494 4.111791 2.372782 19 H 4.442426 4.498311 5.092480 4.433146 1.095857 20 H 5.107061 3.759989 4.519717 2.599390 2.208754 21 C 3.869566 3.370957 4.554096 4.432056 1.474596 22 O 4.137190 4.179135 5.277169 5.556281 2.492729 23 O 5.187997 2.604598 4.216468 2.998939 3.547986 16 17 18 19 20 16 C 0.000000 17 C 1.495721 0.000000 18 O 2.355124 1.406806 0.000000 19 H 2.222896 3.358022 3.346805 0.000000 20 H 1.091838 2.272156 3.331911 2.643543 0.000000 21 C 2.302965 2.274515 1.419666 2.245322 3.309345 22 O 3.513959 3.394023 2.227768 2.942013 4.499310 23 O 2.508801 1.219968 2.238911 4.549831 2.982499 21 22 23 21 C 0.000000 22 O 1.221094 0.000000 23 O 3.404920 4.426887 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283019 0.673871 -0.658858 2 6 0 2.291594 -0.731139 -0.621978 3 6 0 1.334006 -1.372533 0.147569 4 6 0 0.878463 -0.761839 1.436766 5 6 0 0.976103 0.760137 1.436743 6 6 0 1.379793 1.345014 0.131732 7 1 0 1.163627 -2.456047 0.040401 8 1 0 2.941626 -1.317793 -1.285110 9 1 0 2.849465 1.221566 -1.427511 10 1 0 -0.172482 -1.098602 1.655844 11 1 0 1.546014 -1.153484 2.251610 12 1 0 -0.007180 1.197354 1.763162 13 1 0 1.734181 1.086678 2.201617 14 1 0 1.228911 2.430477 0.017412 15 6 0 -0.287128 -0.726193 -1.110970 16 6 0 -0.293542 0.678061 -1.149335 17 6 0 -1.401450 1.155245 -0.265019 18 8 0 -2.106787 0.033936 0.208552 19 1 0 0.051284 -1.376044 -1.925878 20 1 0 0.066840 1.266537 -1.995462 21 6 0 -1.412261 -1.119133 -0.242577 22 8 0 -1.868501 -2.180362 0.153289 23 8 0 -1.761447 2.245228 0.148095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192273 0.8994908 0.6879055 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9048288843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.001628 0.001625 -0.013825 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.473295354046E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 -0.010781341 0.006281925 0.011579350 2 6 -0.001149215 -0.004298173 0.004229582 3 6 0.009480126 0.002644584 -0.001270792 4 6 -0.006376076 -0.003192580 0.004552455 5 6 0.002602038 0.002038926 -0.007239145 6 6 0.007978397 -0.004972570 -0.006444250 7 1 0.001115796 0.000658899 0.000400489 8 1 -0.002773749 -0.002414418 -0.000080580 9 1 0.000105756 0.002102504 0.002553362 10 1 0.004852364 -0.000858737 0.002566071 11 1 0.000137279 0.002418836 -0.001120651 12 1 0.000379317 -0.000198034 -0.000384729 13 1 -0.000028006 0.000218363 0.000625087 14 1 -0.000071061 -0.000227058 -0.001525641 15 6 -0.007550915 -0.006675865 -0.003211350 16 6 -0.000816857 -0.003908133 -0.002389089 17 6 -0.002765887 0.001980753 0.007532155 18 8 -0.000790772 0.001999115 0.007369323 19 1 0.002751621 0.000772003 0.000523180 20 1 0.003732626 -0.003147462 0.000553556 21 6 0.003179289 0.008543595 -0.016216659 22 8 -0.001039264 0.001244344 -0.000222493 23 8 -0.002171466 -0.001010816 -0.002379232 ------------------------------------------------------------------- Cartesian Forces: Max 0.016216659 RMS 0.004523294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026238911 RMS 0.003846392 Search for a saddle point. Step number 25 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.24045 -0.00227 0.00672 0.00995 0.01217 Eigenvalues --- 0.01347 0.01726 0.01783 0.02177 0.02625 Eigenvalues --- 0.02881 0.03400 0.03646 0.03789 0.04279 Eigenvalues --- 0.04841 0.04925 0.05417 0.05537 0.06178 Eigenvalues --- 0.06551 0.07518 0.08490 0.09245 0.09763 Eigenvalues --- 0.10524 0.11249 0.12088 0.13830 0.14154 Eigenvalues --- 0.15492 0.15785 0.17754 0.20848 0.22179 Eigenvalues --- 0.24111 0.24347 0.27124 0.30550 0.32051 Eigenvalues --- 0.32234 0.32970 0.33304 0.34178 0.34745 Eigenvalues --- 0.35067 0.36162 0.36500 0.36552 0.38587 Eigenvalues --- 0.39401 0.39497 0.40720 0.47806 0.49439 Eigenvalues --- 0.53204 0.63020 0.69594 0.80272 1.16721 Eigenvalues --- 1.19225 1.84671 3.47640 Eigenvectors required to have negative eigenvalues: A25 R16 D42 D9 D13 1 0.40935 -0.35108 0.22414 0.20395 -0.19493 D41 R4 D14 D50 R2 1 -0.19432 -0.17982 -0.17826 -0.15581 -0.15345 RFO step: Lambda0=2.999995039D-04 Lambda=-5.72077260D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07394151 RMS(Int)= 0.00520391 Iteration 2 RMS(Cart)= 0.00524565 RMS(Int)= 0.00188680 Iteration 3 RMS(Cart)= 0.00003524 RMS(Int)= 0.00188655 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00188655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65605 -0.00479 0.00000 -0.00331 -0.00285 2.65319 R2 2.59882 0.01657 0.00000 0.06540 0.06561 2.66443 R3 2.08012 -0.00009 0.00000 -0.00340 -0.00340 2.07672 R4 2.61886 0.00686 0.00000 -0.00209 -0.00187 2.61700 R5 2.07565 0.00076 0.00000 0.00481 0.00481 2.08045 R6 2.82986 -0.00294 0.00000 -0.01351 -0.01371 2.81615 R7 2.08257 0.00031 0.00000 0.00365 0.00365 2.08622 R8 2.88203 -0.00037 0.00000 -0.00634 -0.00680 2.87523 R9 2.12616 0.00491 0.00000 -0.00851 -0.00851 2.11766 R10 2.12372 0.00048 0.00000 0.00242 0.00242 2.12614 R11 2.80807 0.00371 0.00000 0.02345 0.02330 2.83137 R12 2.12504 0.00051 0.00000 -0.00287 -0.00287 2.12217 R13 2.12655 0.00030 0.00000 0.00218 0.00218 2.12873 R14 2.08219 0.00055 0.00000 -0.00168 -0.00168 2.08050 R15 5.28012 0.00505 0.00000 -0.12268 -0.12268 5.15743 R16 2.65467 0.00419 0.00000 0.02730 0.02804 2.68271 R17 2.07087 -0.00164 0.00000 -0.01114 -0.01114 2.05973 R18 2.78658 0.01118 0.00000 0.06836 0.06834 2.85493 R19 2.82650 -0.00632 0.00000 -0.00627 -0.00578 2.82072 R20 2.06327 -0.00005 0.00000 0.00818 0.00818 2.07146 R21 2.65848 0.00165 0.00000 -0.00355 -0.00404 2.65444 R22 2.30541 0.00079 0.00000 0.00024 0.00024 2.30564 R23 2.68278 -0.00576 0.00000 -0.03508 -0.03585 2.64693 R24 2.30753 0.00109 0.00000 -0.00270 -0.00270 2.30483 A1 2.06777 -0.00203 0.00000 -0.01137 -0.01155 2.05622 A2 2.10897 -0.00170 0.00000 -0.00993 -0.00996 2.09901 A3 2.09046 0.00379 0.00000 0.01802 0.01803 2.10849 A4 2.06349 -0.00036 0.00000 -0.00959 -0.01017 2.05333 A5 2.11962 -0.00259 0.00000 -0.01716 -0.01747 2.10214 A6 2.09091 0.00295 0.00000 0.01987 0.01940 2.11031 A7 2.09383 0.00283 0.00000 0.03213 0.03164 2.12546 A8 2.10350 -0.00093 0.00000 -0.01521 -0.01489 2.08860 A9 2.02377 -0.00185 0.00000 -0.01433 -0.01415 2.00962 A10 1.96870 0.00172 0.00000 0.00878 0.00719 1.97589 A11 1.90680 0.00438 0.00000 -0.01812 -0.01778 1.88901 A12 1.87695 -0.00320 0.00000 0.01541 0.01473 1.89168 A13 1.93746 -0.00203 0.00000 -0.00918 -0.00847 1.92899 A14 1.88574 0.00201 0.00000 0.04258 0.04222 1.92796 A15 1.88531 -0.00323 0.00000 -0.04028 -0.04021 1.84509 A16 1.99347 -0.00143 0.00000 -0.02152 -0.02278 1.97069 A17 1.90924 0.00036 0.00000 0.01721 0.01781 1.92705 A18 1.90996 0.00028 0.00000 0.00001 -0.00035 1.90962 A19 1.91712 0.00174 0.00000 0.02025 0.02080 1.93791 A20 1.87517 -0.00082 0.00000 -0.01643 -0.01638 1.85880 A21 1.85347 -0.00006 0.00000 0.00131 0.00123 1.85470 A22 2.08427 -0.00006 0.00000 -0.01490 -0.01657 2.06770 A23 2.10721 0.00077 0.00000 -0.00885 -0.00949 2.09772 A24 2.02825 -0.00052 0.00000 -0.00403 -0.00498 2.02327 A25 1.37517 0.02624 0.00000 0.06710 0.06710 1.44227 A26 1.73196 -0.00125 0.00000 -0.06071 -0.06273 1.66923 A27 2.27136 -0.00161 0.00000 -0.03900 -0.04011 2.23125 A28 0.94301 0.00596 0.00000 0.03320 0.03719 0.98020 A29 2.18203 0.00082 0.00000 0.04854 0.04508 2.22711 A30 1.85352 0.00200 0.00000 0.02036 0.02004 1.87355 A31 2.11242 -0.00299 0.00000 -0.01031 -0.01362 2.09880 A32 1.88194 -0.00285 0.00000 -0.03746 -0.03905 1.84289 A33 2.16329 0.00482 0.00000 0.06011 0.04870 2.21199 A34 2.13024 -0.00208 0.00000 -0.09978 -0.09934 2.03090 A35 1.89243 0.00278 0.00000 0.03384 0.03421 1.92664 A36 2.35156 -0.00089 0.00000 -0.01868 -0.01890 2.33266 A37 2.03778 -0.00181 0.00000 -0.01479 -0.01512 2.02266 A38 1.87039 0.00402 0.00000 0.01798 0.01674 1.88712 A39 1.92195 -0.00591 0.00000 -0.02719 -0.02763 1.89432 A40 2.35687 0.00206 0.00000 -0.00872 -0.00856 2.34831 A41 2.00432 0.00386 0.00000 0.03606 0.03621 2.04053 D1 0.06798 -0.00091 0.00000 -0.01492 -0.01500 0.05299 D2 3.06419 -0.00072 0.00000 -0.06750 -0.06716 2.99704 D3 -2.88199 -0.00170 0.00000 0.00252 0.00239 -2.87959 D4 0.11422 -0.00151 0.00000 -0.05007 -0.04977 0.06446 D5 0.55923 -0.00052 0.00000 0.04328 0.04356 0.60278 D6 -2.97160 -0.00007 0.00000 -0.03924 -0.03872 -3.01032 D7 -2.77190 -0.00036 0.00000 0.02292 0.02289 -2.74901 D8 -0.01955 0.00009 0.00000 -0.05960 -0.05939 -0.07893 D9 -0.61550 0.00066 0.00000 0.02407 0.02363 -0.59187 D10 2.91225 0.00091 0.00000 0.01941 0.01888 2.93114 D11 2.66901 0.00094 0.00000 0.07890 0.07923 2.74824 D12 -0.08642 0.00119 0.00000 0.07424 0.07448 -0.01194 D13 0.50312 0.00014 0.00000 -0.06550 -0.06587 0.43725 D14 2.66675 0.00198 0.00000 -0.08463 -0.08485 2.58190 D15 -1.57433 -0.00128 0.00000 -0.13351 -0.13369 -1.70802 D16 -3.00764 0.00004 0.00000 -0.06183 -0.06207 -3.06971 D17 -0.84401 0.00188 0.00000 -0.08096 -0.08105 -0.92506 D18 1.19809 -0.00138 0.00000 -0.12984 -0.12988 1.06821 D19 0.09270 0.00033 0.00000 0.10192 0.10165 0.19436 D20 2.24933 0.00186 0.00000 0.12628 0.12606 2.37539 D21 -2.00997 0.00215 0.00000 0.13756 0.13753 -1.87243 D22 -2.05393 -0.00514 0.00000 0.12608 0.12593 -1.92800 D23 0.10269 -0.00361 0.00000 0.15045 0.15034 0.25303 D24 2.12658 -0.00332 0.00000 0.16173 0.16181 2.28839 D25 2.16505 -0.00127 0.00000 0.15434 0.15436 2.31941 D26 -1.96151 0.00026 0.00000 0.17871 0.17877 -1.78274 D27 0.06237 0.00054 0.00000 0.18999 0.19025 0.25262 D28 -0.67747 -0.00634 0.00000 -0.01566 -0.01509 -0.69255 D29 1.50445 -0.00243 0.00000 -0.02375 -0.02411 1.48034 D30 -2.71427 -0.00312 0.00000 -0.00187 -0.00208 -2.71635 D31 -0.62017 0.00063 0.00000 -0.08879 -0.08848 -0.70866 D32 2.89351 -0.00008 0.00000 -0.00899 -0.00881 2.88470 D33 -2.77255 -0.00015 0.00000 -0.11148 -0.11123 -2.88378 D34 0.74113 -0.00086 0.00000 -0.03168 -0.03156 0.70957 D35 1.50178 -0.00053 0.00000 -0.11451 -0.11425 1.38753 D36 -1.26772 -0.00124 0.00000 -0.03471 -0.03458 -1.30230 D37 -1.28919 0.00127 0.00000 -0.00211 -0.00480 -1.29399 D38 1.39595 -0.00288 0.00000 -0.10019 -0.09714 1.29881 D39 -3.09334 -0.00205 0.00000 -0.07002 -0.07038 3.11946 D40 -0.93012 -0.00528 0.00000 -0.03366 -0.03377 -0.96389 D41 2.68818 -0.00411 0.00000 0.15751 0.16002 2.84820 D42 2.63551 -0.00060 0.00000 0.08672 0.08903 2.72454 D43 -0.02937 0.00058 0.00000 0.27789 0.28281 0.25344 D44 0.03120 0.00062 0.00000 -0.01380 -0.01311 0.01808 D45 -2.63369 0.00179 0.00000 0.17737 0.18067 -2.45302 D46 1.59146 -0.00222 0.00000 -0.11676 -0.11519 1.47627 D47 -1.56045 -0.00127 0.00000 -0.09593 -0.09642 -1.65687 D48 0.02503 -0.00093 0.00000 -0.03461 -0.03398 -0.00896 D49 -3.12688 0.00001 0.00000 -0.01378 -0.01522 3.14109 D50 -2.60546 -0.00112 0.00000 -0.15179 -0.14813 -2.75359 D51 0.52582 -0.00017 0.00000 -0.13096 -0.12937 0.39645 D52 -0.07780 -0.00010 0.00000 0.05694 0.05575 -0.02205 D53 3.00251 0.00161 0.00000 0.06487 0.06014 3.06265 D54 2.59802 0.00104 0.00000 -0.07739 -0.06774 2.53028 D55 -0.60486 0.00275 0.00000 -0.06946 -0.06335 -0.66821 D56 0.09156 0.00004 0.00000 -0.07380 -0.07489 0.01667 D57 -3.00129 -0.00132 0.00000 -0.07957 -0.07788 -3.07917 D58 -0.07379 0.00089 0.00000 0.07052 0.06885 -0.00494 D59 3.07583 0.00016 0.00000 0.05450 0.05407 3.12990 Item Value Threshold Converged? Maximum Force 0.026239 0.000450 NO RMS Force 0.003846 0.000300 NO Maximum Displacement 0.312864 0.001800 NO RMS Displacement 0.075981 0.001200 NO Predicted change in Energy=-4.311427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390356 -0.847707 2.328135 2 6 0 -0.523884 0.541884 2.477975 3 6 0 0.069634 1.351093 1.523647 4 6 0 1.348840 0.972650 0.859397 5 6 0 1.595263 -0.528691 0.844037 6 6 0 0.392264 -1.321508 1.255289 7 1 0 -0.175894 2.426906 1.490208 8 1 0 -1.230120 0.958421 3.212666 9 1 0 -1.033513 -1.530817 2.900333 10 1 0 1.335394 1.379270 -0.184759 11 1 0 2.191191 1.504198 1.382621 12 1 0 1.967119 -0.854266 -0.164360 13 1 0 2.411425 -0.781678 1.578079 14 1 0 0.423759 -2.397862 1.026004 15 6 0 -1.276129 0.593226 -0.081813 16 6 0 -1.008231 -0.796196 -0.196211 17 6 0 -0.200149 -0.947684 -1.442039 18 8 0 -0.018659 0.299492 -2.062289 19 1 0 -2.097484 1.070404 0.452692 20 1 0 -1.693387 -1.617887 0.042473 21 6 0 -0.648572 1.272805 -1.276277 22 8 0 -0.578155 2.426742 -1.664937 23 8 0 0.353732 -1.894226 -1.976741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404010 0.000000 3 C 2.386108 1.384855 0.000000 4 C 2.914737 2.512459 1.490240 0.000000 5 C 2.499400 2.882129 2.514557 1.521507 0.000000 6 C 1.409957 2.409671 2.705346 2.516928 1.498297 7 H 3.386917 2.156407 1.103982 2.199453 3.505721 8 H 2.179380 1.100928 2.167103 3.491290 3.975512 9 H 1.098954 2.175820 3.378994 4.013523 3.484691 10 H 3.775218 3.353845 2.126403 1.120617 2.183177 11 H 3.617988 3.081798 2.131744 1.125105 2.185827 12 H 3.430781 3.890535 3.363543 2.183568 1.123005 13 H 2.901193 3.343302 3.167911 2.173306 1.126473 14 H 2.182042 3.412968 3.798383 3.499126 2.213444 15 C 2.944271 2.668525 2.227766 2.814303 3.218818 16 C 2.599374 3.029245 2.954752 3.130321 2.816355 17 C 3.776293 4.205964 3.761975 3.373968 2.936870 18 O 4.553026 4.574713 3.737993 3.295367 3.425983 19 H 3.179736 2.618649 2.433543 3.471615 4.043097 20 H 2.741408 3.458904 3.757254 4.078405 3.555850 21 C 4.189873 3.826775 2.891630 2.939533 3.574341 22 O 5.167389 4.551853 3.426912 3.492844 4.444466 23 O 4.492307 5.152605 4.781791 4.153661 3.370886 6 7 8 9 10 6 C 0.000000 7 H 3.798499 0.000000 8 H 3.414898 2.496939 0.000000 9 H 2.186966 4.288069 2.516448 0.000000 10 H 3.202722 2.487377 4.278021 4.857789 0.000000 11 H 3.352158 2.542843 3.918201 4.681183 1.790161 12 H 2.171148 4.253961 4.991240 4.342103 2.321244 13 H 2.114857 4.122736 4.354385 3.765257 2.989170 14 H 1.100955 4.884000 4.333756 2.527552 4.069859 15 C 2.870119 2.654082 3.314978 3.669280 2.729197 16 C 2.084273 3.731646 3.840360 3.182592 3.197712 17 C 2.786804 4.470629 5.134234 4.459904 3.058326 18 O 3.715215 4.143771 5.452244 5.385868 2.554309 19 H 3.544608 2.570806 2.895223 3.726839 3.505194 20 H 2.430783 4.556212 4.111217 2.934345 4.267094 21 C 3.771290 3.034602 4.537361 5.045052 2.266907 22 O 4.849620 3.180685 5.135371 6.058986 2.636247 23 O 3.282607 5.565287 6.129937 5.083538 3.858839 11 12 13 14 15 11 H 0.000000 12 H 2.829437 0.000000 13 H 2.304765 1.799658 0.000000 14 H 4.298496 2.486286 2.620621 0.000000 15 C 3.872563 3.552563 4.271260 3.614345 0.000000 16 C 4.245095 2.976087 3.852579 2.471789 1.419631 17 C 4.439475 2.517586 3.996122 2.929764 2.319990 18 O 4.266398 2.979363 4.508494 4.124198 2.364275 19 H 4.409725 4.539394 5.002696 4.325994 1.089962 20 H 5.160752 3.745023 4.461705 2.461301 2.253569 21 C 3.897119 3.550018 4.661742 4.463653 1.510762 22 O 4.219950 4.415333 5.454238 5.614429 2.520958 23 O 5.119654 2.639936 4.255421 3.045494 3.526275 16 17 18 19 20 16 C 0.000000 17 C 1.492660 0.000000 18 O 2.379502 1.404669 0.000000 19 H 2.256489 3.355975 3.352752 0.000000 20 H 1.096168 2.209685 3.303192 2.749269 0.000000 21 C 2.361497 2.271373 1.400693 2.264872 3.344674 22 O 3.567836 3.402840 2.235199 2.938089 4.529682 23 O 2.496176 1.220095 2.226745 4.549685 2.888647 21 22 23 21 C 0.000000 22 O 1.219666 0.000000 23 O 3.394901 4.431298 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.321678 0.570779 -0.720577 2 6 0 2.316783 -0.825417 -0.572740 3 6 0 1.351943 -1.381034 0.250788 4 6 0 0.863700 -0.679765 1.471712 5 6 0 1.024476 0.831517 1.399867 6 6 0 1.387730 1.314970 0.029023 7 1 0 1.185681 -2.472357 0.238611 8 1 0 2.929654 -1.458418 -1.232848 9 1 0 2.890595 1.039436 -1.535681 10 1 0 -0.211849 -0.953497 1.626781 11 1 0 1.414507 -1.092062 2.361928 12 1 0 0.097319 1.342294 1.774869 13 1 0 1.859991 1.152099 2.084032 14 1 0 1.272098 2.395664 -0.146569 15 6 0 -0.298792 -0.719444 -1.090970 16 6 0 -0.245063 0.699033 -1.110626 17 6 0 -1.379949 1.155351 -0.255149 18 8 0 -2.100373 0.052051 0.231488 19 1 0 0.098075 -1.410417 -1.834658 20 1 0 0.003396 1.333937 -1.968967 21 6 0 -1.484781 -1.113564 -0.242146 22 8 0 -1.978040 -2.175819 0.098286 23 8 0 -1.757314 2.249865 0.129903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239180 0.8809407 0.6758295 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 470.6890272404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.013211 0.000444 0.008941 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.467958220137E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002730565 0.007112576 -0.005499115 2 6 -0.004351303 -0.019046145 0.001797417 3 6 0.003039372 0.007300887 -0.008485710 4 6 -0.002556675 -0.000641330 0.002020359 5 6 -0.002250849 -0.001240258 0.004226804 6 6 -0.006695717 0.006945598 0.002141335 7 1 -0.000720650 -0.000565516 -0.001473120 8 1 0.001022166 -0.000766229 -0.000204011 9 1 0.002498180 -0.000304623 0.001416908 10 1 0.004365124 0.000259756 -0.002732712 11 1 0.000046029 -0.002102078 0.001328682 12 1 -0.001988317 0.000252222 -0.000295021 13 1 0.000460844 0.000709497 -0.000325542 14 1 0.000750681 -0.001040892 0.000513842 15 6 0.010026321 0.007460834 -0.004900616 16 6 0.000212359 0.009252357 -0.005633329 17 6 0.006022892 -0.004207017 0.001904292 18 8 0.001885129 -0.000749391 -0.004029531 19 1 -0.001485388 -0.001539473 -0.001849538 20 1 0.000226308 0.002488178 0.005414543 21 6 -0.012321859 -0.007583889 0.018562660 22 8 -0.000355469 0.000510303 -0.000606499 23 8 -0.000559742 -0.002505368 -0.003292097 ------------------------------------------------------------------- Cartesian Forces: Max 0.019046145 RMS 0.005085858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037194661 RMS 0.004629568 Search for a saddle point. Step number 26 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.23245 -0.00223 0.00116 0.00839 0.01184 Eigenvalues --- 0.01404 0.01705 0.01956 0.02093 0.02241 Eigenvalues --- 0.02766 0.03345 0.03677 0.03940 0.04274 Eigenvalues --- 0.04501 0.04940 0.05286 0.05585 0.06163 Eigenvalues --- 0.06768 0.07503 0.08494 0.09314 0.09767 Eigenvalues --- 0.10676 0.11166 0.12157 0.13732 0.14118 Eigenvalues --- 0.15459 0.15810 0.17782 0.20855 0.22489 Eigenvalues --- 0.24045 0.24355 0.27728 0.30489 0.31883 Eigenvalues --- 0.32216 0.33115 0.33313 0.34181 0.34772 Eigenvalues --- 0.35183 0.36095 0.36498 0.36750 0.38528 Eigenvalues --- 0.39385 0.39520 0.40920 0.47751 0.49683 Eigenvalues --- 0.53182 0.63040 0.69538 0.79928 1.16733 Eigenvalues --- 1.19225 1.84245 3.47614 Eigenvectors required to have negative eigenvalues: A25 R16 D42 D41 D9 1 0.39895 -0.34965 0.22904 -0.19444 0.18917 R4 D13 R15 D14 R2 1 -0.18383 -0.18202 0.17720 -0.16621 -0.15267 RFO step: Lambda0=7.033761498D-04 Lambda=-6.21247097D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.08376504 RMS(Int)= 0.00321723 Iteration 2 RMS(Cart)= 0.00539087 RMS(Int)= 0.00095775 Iteration 3 RMS(Cart)= 0.00001721 RMS(Int)= 0.00095769 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00095769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65319 -0.01084 0.00000 -0.01774 -0.01777 2.63543 R2 2.66443 -0.00958 0.00000 -0.01939 -0.01943 2.64500 R3 2.07672 -0.00053 0.00000 0.00069 0.00069 2.07741 R4 2.61700 0.00988 0.00000 0.02029 0.02028 2.63728 R5 2.08045 -0.00108 0.00000 -0.00124 -0.00124 2.07922 R6 2.81615 -0.00140 0.00000 -0.00367 -0.00356 2.81259 R7 2.08622 -0.00035 0.00000 -0.00148 -0.00148 2.08474 R8 2.87523 -0.00231 0.00000 -0.00129 -0.00124 2.87399 R9 2.11766 -0.00151 0.00000 0.00479 0.00479 2.12245 R10 2.12614 -0.00034 0.00000 0.00364 0.00364 2.12978 R11 2.83137 -0.00261 0.00000 -0.01086 -0.01095 2.82042 R12 2.12217 -0.00047 0.00000 0.00034 0.00034 2.12252 R13 2.12873 -0.00004 0.00000 0.00206 0.00206 2.13078 R14 2.08050 0.00093 0.00000 0.00587 0.00587 2.08638 R15 5.15743 -0.00418 0.00000 0.21770 0.21770 5.37514 R16 2.68271 -0.00584 0.00000 -0.00407 -0.00413 2.67859 R17 2.05973 -0.00046 0.00000 -0.00289 -0.00289 2.05684 R18 2.85493 -0.01792 0.00000 -0.09363 -0.09382 2.76111 R19 2.82072 0.00242 0.00000 0.01580 0.01598 2.83670 R20 2.07146 -0.00083 0.00000 -0.00196 -0.00196 2.06950 R21 2.65444 0.00070 0.00000 0.00962 0.00977 2.66421 R22 2.30564 0.00313 0.00000 -0.00026 -0.00026 2.30538 R23 2.64693 0.00647 0.00000 0.02501 0.02491 2.67184 R24 2.30483 0.00066 0.00000 0.00164 0.00164 2.30648 A1 2.05622 0.00078 0.00000 -0.00242 -0.00253 2.05369 A2 2.09901 0.00013 0.00000 -0.01226 -0.01239 2.08662 A3 2.10849 -0.00080 0.00000 0.00873 0.00850 2.11699 A4 2.05333 0.00191 0.00000 0.01164 0.01170 2.06503 A5 2.10214 -0.00155 0.00000 -0.00749 -0.00755 2.09459 A6 2.11031 -0.00022 0.00000 -0.00545 -0.00547 2.10485 A7 2.12546 -0.00391 0.00000 -0.02518 -0.02529 2.10017 A8 2.08860 0.00271 0.00000 0.00056 0.00016 2.08876 A9 2.00962 0.00140 0.00000 0.00962 0.00908 2.01870 A10 1.97589 -0.00231 0.00000 0.00018 0.00011 1.97600 A11 1.88901 -0.00254 0.00000 0.03400 0.03369 1.92270 A12 1.89168 0.00356 0.00000 0.02518 0.02551 1.91719 A13 1.92899 -0.00053 0.00000 0.00916 0.00862 1.93761 A14 1.92796 -0.00089 0.00000 -0.01497 -0.01533 1.91263 A15 1.84509 0.00311 0.00000 -0.05633 -0.05651 1.78858 A16 1.97069 0.00221 0.00000 0.00532 0.00541 1.97611 A17 1.92705 -0.00098 0.00000 -0.00403 -0.00414 1.92291 A18 1.90962 -0.00077 0.00000 -0.00848 -0.00844 1.90118 A19 1.93791 -0.00150 0.00000 0.00314 0.00317 1.94109 A20 1.85880 0.00019 0.00000 -0.00025 -0.00032 1.85847 A21 1.85470 0.00081 0.00000 0.00414 0.00412 1.85882 A22 2.06770 0.00059 0.00000 -0.00272 -0.00288 2.06482 A23 2.09772 -0.00020 0.00000 0.00241 0.00221 2.09993 A24 2.02327 -0.00106 0.00000 -0.01138 -0.01141 2.01185 A25 1.44227 -0.03719 0.00000 -0.07125 -0.07125 1.37102 A26 1.66923 -0.00425 0.00000 -0.08901 -0.09195 1.57727 A27 2.23125 0.00231 0.00000 0.03115 0.02615 2.25740 A28 0.98020 0.00466 0.00000 0.03149 0.03336 1.01355 A29 2.22711 -0.00068 0.00000 -0.02496 -0.02837 2.19874 A30 1.87355 0.00031 0.00000 0.01530 0.01415 1.88771 A31 2.09880 0.00030 0.00000 0.05167 0.05058 2.14938 A32 1.84289 0.00464 0.00000 0.00220 0.00174 1.84463 A33 2.21199 -0.00486 0.00000 -0.03589 -0.03614 2.17585 A34 2.03090 0.00089 0.00000 0.02799 0.02834 2.05924 A35 1.92664 -0.00670 0.00000 -0.02531 -0.02566 1.90098 A36 2.33266 0.00421 0.00000 0.02168 0.02166 2.35432 A37 2.02266 0.00261 0.00000 0.00508 0.00502 2.02768 A38 1.88712 -0.00187 0.00000 -0.00410 -0.00476 1.88236 A39 1.89432 0.00361 0.00000 0.01130 0.01003 1.90434 A40 2.34831 -0.00164 0.00000 -0.00019 -0.00018 2.34814 A41 2.04053 -0.00197 0.00000 -0.01148 -0.01149 2.02904 D1 0.05299 -0.00108 0.00000 0.01076 0.01079 0.06378 D2 2.99704 -0.00032 0.00000 0.00292 0.00294 2.99997 D3 -2.87959 -0.00156 0.00000 0.04120 0.04102 -2.83857 D4 0.06446 -0.00081 0.00000 0.03336 0.03316 0.09762 D5 0.60278 0.00168 0.00000 0.00445 0.00450 0.60729 D6 -3.01032 -0.00016 0.00000 -0.02596 -0.02600 -3.03632 D7 -2.74901 0.00228 0.00000 -0.02880 -0.02893 -2.77794 D8 -0.07893 0.00044 0.00000 -0.05921 -0.05943 -0.13836 D9 -0.59187 -0.00007 0.00000 -0.02032 -0.02035 -0.61222 D10 2.93114 -0.00101 0.00000 0.02371 0.02351 2.95465 D11 2.74824 -0.00067 0.00000 -0.01221 -0.01222 2.73602 D12 -0.01194 -0.00161 0.00000 0.03182 0.03165 0.01971 D13 0.43725 0.00001 0.00000 0.01636 0.01620 0.45345 D14 2.58190 -0.00405 0.00000 0.05278 0.05278 2.63468 D15 -1.70802 0.00011 0.00000 0.01710 0.01713 -1.69089 D16 -3.06971 0.00125 0.00000 -0.02725 -0.02743 -3.09714 D17 -0.92506 -0.00281 0.00000 0.00918 0.00915 -0.91591 D18 1.06821 0.00135 0.00000 -0.02650 -0.02650 1.04170 D19 0.19436 -0.00204 0.00000 -0.01083 -0.01095 0.18341 D20 2.37539 -0.00312 0.00000 -0.00583 -0.00592 2.36947 D21 -1.87243 -0.00316 0.00000 -0.00818 -0.00826 -1.88069 D22 -1.92800 0.00325 0.00000 -0.06173 -0.06175 -1.98975 D23 0.25303 0.00218 0.00000 -0.05673 -0.05672 0.19631 D24 2.28839 0.00214 0.00000 -0.05908 -0.05906 2.22933 D25 2.31941 0.00029 0.00000 0.01093 0.01086 2.33027 D26 -1.78274 -0.00079 0.00000 0.01593 0.01588 -1.76685 D27 0.25262 -0.00083 0.00000 0.01358 0.01355 0.26617 D28 -0.69255 0.00590 0.00000 0.02324 0.02260 -0.66995 D29 1.48034 0.00094 0.00000 0.05263 0.05273 1.53307 D30 -2.71635 0.00143 0.00000 0.00643 0.00696 -2.70939 D31 -0.70866 -0.00132 0.00000 -0.00603 -0.00608 -0.71474 D32 2.88470 0.00024 0.00000 0.01954 0.01942 2.90411 D33 -2.88378 -0.00053 0.00000 -0.00717 -0.00721 -2.89098 D34 0.70957 0.00103 0.00000 0.01840 0.01829 0.72787 D35 1.38753 -0.00084 0.00000 -0.01354 -0.01354 1.37399 D36 -1.30230 0.00072 0.00000 0.01204 0.01195 -1.29034 D37 -1.29399 0.00564 0.00000 -0.03608 -0.03637 -1.33036 D38 1.29881 0.00069 0.00000 -0.18576 -0.18745 1.11137 D39 3.11946 0.00291 0.00000 -0.11106 -0.10908 3.01038 D40 -0.96389 -0.00309 0.00000 0.05849 0.06145 -0.90244 D41 2.84820 -0.00520 0.00000 0.05269 0.05602 2.90422 D42 2.72454 0.00043 0.00000 0.18109 0.17775 2.90229 D43 0.25344 -0.00168 0.00000 0.17529 0.17233 0.42576 D44 0.01808 0.00047 0.00000 0.06266 0.06257 0.08065 D45 -2.45302 -0.00164 0.00000 0.05686 0.05715 -2.39587 D46 1.47627 -0.00373 0.00000 -0.19841 -0.19885 1.27742 D47 -1.65687 -0.00324 0.00000 -0.14075 -0.14073 -1.79760 D48 -0.00896 0.00010 0.00000 -0.08724 -0.08680 -0.09576 D49 3.14109 0.00059 0.00000 -0.02958 -0.02869 3.11240 D50 -2.75359 0.00043 0.00000 -0.17335 -0.17486 -2.92845 D51 0.39645 0.00092 0.00000 -0.11568 -0.11675 0.27970 D52 -0.02205 -0.00079 0.00000 -0.01915 -0.01797 -0.04002 D53 3.06265 0.00201 0.00000 0.01445 0.01545 3.07810 D54 2.53028 -0.00174 0.00000 -0.04145 -0.04102 2.48925 D55 -0.66821 0.00106 0.00000 -0.00785 -0.00761 -0.67582 D56 0.01667 0.00081 0.00000 -0.03594 -0.03499 -0.01832 D57 -3.07917 -0.00156 0.00000 -0.06379 -0.06221 -3.14138 D58 -0.00494 -0.00063 0.00000 0.07417 0.07406 0.06912 D59 3.12990 -0.00102 0.00000 0.02812 0.02792 -3.12536 Item Value Threshold Converged? Maximum Force 0.037195 0.000450 NO RMS Force 0.004630 0.000300 NO Maximum Displacement 0.411239 0.001800 NO RMS Displacement 0.086687 0.001200 NO Predicted change in Energy=-3.637008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404305 -0.831979 2.325699 2 6 0 -0.521800 0.554456 2.420173 3 6 0 0.075602 1.338321 1.432080 4 6 0 1.362627 0.917149 0.814515 5 6 0 1.586148 -0.586472 0.860913 6 6 0 0.374743 -1.348740 1.284000 7 1 0 -0.148076 2.417418 1.381435 8 1 0 -1.227815 0.999327 3.137274 9 1 0 -1.084355 -1.474391 2.903057 10 1 0 1.431172 1.302278 -0.238311 11 1 0 2.220713 1.442510 1.322337 12 1 0 1.970929 -0.951627 -0.129115 13 1 0 2.388412 -0.813764 1.619929 14 1 0 0.417676 -2.437761 1.107512 15 6 0 -1.318866 0.594506 -0.074094 16 6 0 -0.982874 -0.776865 -0.199021 17 6 0 -0.107621 -0.871235 -1.414910 18 8 0 0.005914 0.407899 -1.996784 19 1 0 -2.100440 1.005993 0.561911 20 1 0 -1.666519 -1.607043 0.007737 21 6 0 -0.771239 1.304406 -1.227788 22 8 0 -0.795774 2.463076 -1.610651 23 8 0 0.509836 -1.768893 -1.963767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394608 0.000000 3 C 2.395635 1.395587 0.000000 4 C 2.909497 2.502149 1.488357 0.000000 5 C 2.483501 2.859450 2.512531 1.520851 0.000000 6 C 1.399676 2.390990 2.707713 2.516065 1.492501 7 H 3.393503 2.165473 1.103199 2.203278 3.507397 8 H 2.165758 1.100274 2.172902 3.480281 3.951579 9 H 1.099320 2.160061 3.379441 4.008640 3.477117 10 H 3.807646 3.382436 2.151528 1.123150 2.190819 11 H 3.615350 3.084682 2.150442 1.127032 2.175398 12 H 3.417918 3.870511 3.357597 2.180090 1.123187 13 H 2.880575 3.313872 3.164783 2.167253 1.127561 14 H 2.176733 3.399861 3.805411 3.497742 2.203045 15 C 2.937735 2.618833 2.183199 2.843260 3.272316 16 C 2.590751 2.974086 2.873130 3.065667 2.785603 17 C 3.752561 4.112420 3.608470 3.214075 2.851195 18 O 4.515466 4.450784 3.553540 3.162817 3.413553 19 H 3.060385 2.479744 2.367022 3.473404 4.026944 20 H 2.750792 3.435449 3.706603 4.024694 3.514159 21 C 4.162457 3.732595 2.791628 2.978986 3.673604 22 O 5.148347 4.468270 3.358955 3.595833 4.591506 23 O 4.484750 5.067658 4.623323 3.957389 3.245826 6 7 8 9 10 6 C 0.000000 7 H 3.803522 0.000000 8 H 3.393558 2.501957 0.000000 9 H 2.183140 4.282304 2.488920 0.000000 10 H 3.234404 2.522130 4.307733 4.889372 0.000000 11 H 3.346663 2.562245 3.922086 4.682997 1.754613 12 H 2.168503 4.257043 4.970663 4.336140 2.320205 13 H 2.110429 4.114753 4.320502 3.760712 2.974391 14 H 1.104064 4.895699 4.317540 2.531434 4.101988 15 C 2.913578 2.610042 3.238064 3.633010 2.844400 16 C 2.090339 3.660352 3.787575 3.181152 3.186219 17 C 2.782948 4.316992 5.047397 4.467957 2.911429 18 O 3.739701 3.933732 5.313232 5.360984 2.433824 19 H 3.491806 2.544694 2.719194 3.558890 3.633238 20 H 2.421222 4.515418 4.096295 2.956246 4.256803 21 C 3.829038 2.904337 4.399466 4.988349 2.414473 22 O 4.927378 3.061727 4.987185 5.996706 2.861827 23 O 3.277617 5.398929 6.058308 5.129732 3.641174 11 12 13 14 15 11 H 0.000000 12 H 2.810872 0.000000 13 H 2.281985 1.803456 0.000000 14 H 4.284110 2.480007 2.604561 0.000000 15 C 3.898429 3.635424 4.312406 3.688688 0.000000 16 C 4.183674 2.959794 3.830863 2.535181 1.417448 17 C 4.274000 2.445425 3.929851 3.015386 2.326649 18 O 4.122175 3.032785 4.499930 4.231310 2.342349 19 H 4.409213 4.570103 4.957894 4.300933 1.088431 20 H 5.112585 3.698557 4.435191 2.498693 2.230332 21 C 3.933700 3.717022 4.751792 4.568474 1.461116 22 O 4.329338 4.637865 5.595835 5.734028 2.475113 23 O 4.902928 2.483680 4.157427 3.144620 3.535629 16 17 18 19 20 16 C 0.000000 17 C 1.501118 0.000000 18 O 2.369244 1.409841 0.000000 19 H 2.237533 3.376851 3.367694 0.000000 20 H 1.095132 2.235061 3.297746 2.706169 0.000000 21 C 2.331274 2.282282 1.413876 2.249188 3.287032 22 O 3.539057 3.410205 2.239544 2.923229 4.465786 23 O 2.515279 1.219955 2.234603 4.570840 2.941010 21 22 23 21 C 0.000000 22 O 1.220534 0.000000 23 O 3.409983 4.442845 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356430 0.243954 -0.773221 2 6 0 2.154933 -1.098191 -0.452324 3 6 0 1.114391 -1.421349 0.419744 4 6 0 0.763808 -0.509112 1.542295 5 6 0 1.139215 0.940496 1.276411 6 6 0 1.548072 1.192855 -0.136639 7 1 0 0.820029 -2.476333 0.551684 8 1 0 2.671795 -1.884097 -1.023121 9 1 0 2.959077 0.506224 -1.654434 10 1 0 -0.327275 -0.603451 1.791501 11 1 0 1.261431 -0.860430 2.490529 12 1 0 0.300161 1.620688 1.584431 13 1 0 2.024706 1.212832 1.919166 14 1 0 1.600688 2.256110 -0.429347 15 6 0 -0.377703 -0.795474 -1.045962 16 6 0 -0.180842 0.604120 -1.153380 17 6 0 -1.230834 1.229802 -0.281947 18 8 0 -2.038144 0.211119 0.264116 19 1 0 0.057423 -1.554001 -1.694024 20 1 0 0.099075 1.124861 -2.075220 21 6 0 -1.570614 -1.026548 -0.234525 22 8 0 -2.178128 -2.020073 0.130904 23 8 0 -1.504759 2.370738 0.051996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253847 0.9008866 0.6880528 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 472.3945577908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997966 0.042942 0.000536 0.047104 Ang= 7.31 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) = -0.459296516827E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 -0.006293451 0.007334035 0.001689028 2 6 -0.003958867 -0.006716556 0.003528475 3 6 0.004298168 0.003422176 -0.001529515 4 6 0.003618192 0.002111180 -0.001362548 5 6 0.002957154 0.000926705 0.003222695 6 6 -0.001904503 0.000267176 -0.008658979 7 1 -0.000868381 -0.000311797 -0.001634455 8 1 0.000844971 0.000551726 0.000302309 9 1 0.003599475 -0.001701592 0.002674849 10 1 -0.002208516 -0.001978180 -0.003212800 11 1 -0.002313377 -0.001372932 0.004963390 12 1 -0.000960987 -0.000200119 0.000225836 13 1 0.000676626 0.000223917 -0.000936419 14 1 -0.001722471 0.001021926 -0.001109122 15 6 0.002666914 -0.003587277 0.022326600 16 6 0.005990916 -0.008854738 -0.006709678 17 6 -0.004021617 0.003292932 0.000947897 18 8 -0.002519961 -0.001442430 -0.002207298 19 1 -0.008091817 0.000078809 -0.005415891 20 1 0.001085729 -0.000123999 0.003519652 21 6 0.010209424 0.006436738 -0.005943784 22 8 -0.000444755 0.001534604 -0.003556036 23 8 -0.000638866 -0.000912305 -0.001124207 ------------------------------------------------------------------- Cartesian Forces: Max 0.022326600 RMS 0.004556298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024314011 RMS 0.003533216 Search for a saddle point. Step number 27 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22741 -0.00064 0.00244 0.00824 0.01203 Eigenvalues --- 0.01373 0.01816 0.01955 0.02207 0.02525 Eigenvalues --- 0.02832 0.03397 0.03633 0.03937 0.04271 Eigenvalues --- 0.04499 0.05017 0.05293 0.05547 0.06181 Eigenvalues --- 0.06839 0.07421 0.08493 0.09348 0.09889 Eigenvalues --- 0.10705 0.11126 0.12123 0.13691 0.14120 Eigenvalues --- 0.15575 0.15870 0.17792 0.20837 0.22620 Eigenvalues --- 0.24047 0.24689 0.28350 0.30649 0.31922 Eigenvalues --- 0.32221 0.33245 0.33350 0.34205 0.34813 Eigenvalues --- 0.35392 0.36122 0.36505 0.37099 0.38532 Eigenvalues --- 0.39517 0.39557 0.41236 0.47749 0.49747 Eigenvalues --- 0.53250 0.63023 0.69492 0.79815 1.16766 Eigenvalues --- 1.19228 1.84165 3.46190 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 D9 1 0.40760 -0.34771 -0.20095 0.19485 0.19424 D13 R4 D14 A27 R2 1 -0.18542 -0.18533 -0.17578 -0.15221 -0.14925 RFO step: Lambda0=1.600471589D-03 Lambda=-6.36267068D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.08641605 RMS(Int)= 0.00633775 Iteration 2 RMS(Cart)= 0.01064124 RMS(Int)= 0.00061368 Iteration 3 RMS(Cart)= 0.00005362 RMS(Int)= 0.00061335 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00061335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63543 -0.00473 0.00000 0.00779 0.00778 2.64321 R2 2.64500 0.00583 0.00000 -0.01202 -0.01193 2.63307 R3 2.07741 0.00017 0.00000 0.00043 0.00043 2.07785 R4 2.63728 0.00403 0.00000 -0.01348 -0.01357 2.62370 R5 2.07922 -0.00012 0.00000 0.00010 0.00010 2.07932 R6 2.81259 0.00017 0.00000 0.01612 0.01610 2.82869 R7 2.08474 -0.00005 0.00000 -0.00037 -0.00037 2.08437 R8 2.87399 -0.00357 0.00000 -0.00535 -0.00532 2.86868 R9 2.12245 -0.00049 0.00000 0.00554 0.00554 2.12798 R10 2.12978 -0.00016 0.00000 -0.00476 -0.00476 2.12502 R11 2.82042 0.00272 0.00000 -0.00417 -0.00416 2.81626 R12 2.12252 -0.00046 0.00000 0.00048 0.00048 2.12300 R13 2.13078 -0.00019 0.00000 -0.00087 -0.00087 2.12991 R14 2.08638 -0.00090 0.00000 -0.00181 -0.00181 2.08457 R15 5.37514 -0.00310 0.00000 -0.26050 -0.26050 5.11464 R16 2.67859 0.00810 0.00000 -0.01462 -0.01403 2.66456 R17 2.05684 0.00268 0.00000 0.00308 0.00308 2.05992 R18 2.76111 0.01424 0.00000 0.00946 0.00980 2.77091 R19 2.83670 -0.00130 0.00000 -0.01283 -0.01281 2.82390 R20 2.06950 0.00008 0.00000 -0.00312 -0.00312 2.06638 R21 2.66421 0.00000 0.00000 0.00264 0.00206 2.66627 R22 2.30538 0.00085 0.00000 0.00032 0.00032 2.30570 R23 2.67184 -0.00071 0.00000 0.00064 0.00025 2.67209 R24 2.30648 0.00258 0.00000 0.00091 0.00091 2.30738 A1 2.05369 0.00013 0.00000 0.00579 0.00548 2.05917 A2 2.08662 0.00121 0.00000 0.00977 0.00948 2.09610 A3 2.11699 -0.00114 0.00000 -0.00544 -0.00585 2.11113 A4 2.06503 -0.00287 0.00000 0.00523 0.00506 2.07009 A5 2.09459 0.00166 0.00000 -0.00152 -0.00149 2.09310 A6 2.10485 0.00108 0.00000 -0.00172 -0.00163 2.10322 A7 2.10017 0.00105 0.00000 0.00811 0.00752 2.10769 A8 2.08876 0.00047 0.00000 0.00679 0.00663 2.09540 A9 2.01870 -0.00130 0.00000 0.00186 0.00160 2.02030 A10 1.97600 0.00203 0.00000 0.00585 0.00530 1.98130 A11 1.92270 -0.00140 0.00000 -0.03273 -0.03292 1.88978 A12 1.91719 -0.00361 0.00000 -0.00530 -0.00522 1.91197 A13 1.93761 -0.00450 0.00000 -0.01599 -0.01622 1.92139 A14 1.91263 0.00243 0.00000 0.02022 0.02021 1.93285 A15 1.78858 0.00530 0.00000 0.03047 0.03053 1.81911 A16 1.97611 -0.00369 0.00000 -0.00078 -0.00086 1.97525 A17 1.92291 0.00050 0.00000 -0.00141 -0.00147 1.92144 A18 1.90118 0.00168 0.00000 0.00509 0.00515 1.90632 A19 1.94109 0.00001 0.00000 -0.00890 -0.00888 1.93221 A20 1.85847 0.00240 0.00000 0.00377 0.00377 1.86225 A21 1.85882 -0.00060 0.00000 0.00302 0.00302 1.86184 A22 2.06482 0.00081 0.00000 0.00299 0.00299 2.06781 A23 2.09993 -0.00079 0.00000 0.00632 0.00604 2.10596 A24 2.01185 -0.00057 0.00000 0.00501 0.00483 2.01668 A25 1.37102 -0.02431 0.00000 0.08902 0.08902 1.46005 A26 1.57727 -0.00219 0.00000 0.06647 0.06586 1.64313 A27 2.25740 0.00151 0.00000 0.02344 0.02234 2.27975 A28 1.01355 0.00170 0.00000 0.00041 0.00197 1.01553 A29 2.19874 0.00206 0.00000 -0.01429 -0.01869 2.18005 A30 1.88771 -0.00288 0.00000 -0.00716 -0.00841 1.87930 A31 2.14938 -0.00012 0.00000 -0.01732 -0.01974 2.12964 A32 1.84463 -0.00074 0.00000 0.01379 0.01410 1.85873 A33 2.17585 -0.00002 0.00000 0.00075 -0.00131 2.17454 A34 2.05924 -0.00007 0.00000 0.03259 0.03160 2.09084 A35 1.90098 0.00378 0.00000 -0.00357 -0.00359 1.89739 A36 2.35432 -0.00190 0.00000 0.00166 0.00164 2.35596 A37 2.02768 -0.00187 0.00000 0.00213 0.00211 2.02978 A38 1.88236 0.00163 0.00000 -0.00125 -0.00187 1.88049 A39 1.90434 -0.00160 0.00000 0.00172 0.00217 1.90651 A40 2.34814 0.00338 0.00000 -0.00117 -0.00141 2.34672 A41 2.02904 -0.00160 0.00000 -0.00003 -0.00028 2.02876 D1 0.06378 0.00011 0.00000 -0.02604 -0.02614 0.03763 D2 2.99997 -0.00047 0.00000 -0.01546 -0.01550 2.98447 D3 -2.83857 -0.00066 0.00000 -0.07120 -0.07151 -2.91008 D4 0.09762 -0.00125 0.00000 -0.06062 -0.06087 0.03675 D5 0.60729 0.00270 0.00000 0.00178 0.00169 0.60897 D6 -3.03632 0.00133 0.00000 0.03453 0.03457 -3.00175 D7 -2.77794 0.00383 0.00000 0.05001 0.04970 -2.72824 D8 -0.13836 0.00246 0.00000 0.08276 0.08258 -0.05578 D9 -0.61222 -0.00190 0.00000 0.06002 0.05995 -0.55228 D10 2.95465 -0.00219 0.00000 0.01476 0.01465 2.96930 D11 2.73602 -0.00138 0.00000 0.04934 0.04922 2.78524 D12 0.01971 -0.00167 0.00000 0.00408 0.00392 0.02363 D13 0.45345 0.00170 0.00000 -0.05914 -0.05928 0.39416 D14 2.63468 -0.00382 0.00000 -0.10142 -0.10140 2.53328 D15 -1.69089 -0.00020 0.00000 -0.08556 -0.08550 -1.77639 D16 -3.09714 0.00237 0.00000 -0.01454 -0.01473 -3.11187 D17 -0.91591 -0.00315 0.00000 -0.05682 -0.05685 -0.97276 D18 1.04170 0.00047 0.00000 -0.04096 -0.04095 1.00076 D19 0.18341 0.00090 0.00000 0.03056 0.03051 0.21392 D20 2.36947 -0.00148 0.00000 0.01709 0.01702 2.38649 D21 -1.88069 -0.00095 0.00000 0.02290 0.02284 -1.85786 D22 -1.98975 0.00475 0.00000 0.08212 0.08211 -1.90764 D23 0.19631 0.00237 0.00000 0.06865 0.06863 0.26494 D24 2.22933 0.00290 0.00000 0.07445 0.07444 2.30377 D25 2.33027 -0.00055 0.00000 0.04282 0.04286 2.37313 D26 -1.76685 -0.00293 0.00000 0.02935 0.02938 -1.73748 D27 0.26617 -0.00240 0.00000 0.03515 0.03519 0.30136 D28 -0.66995 -0.00673 0.00000 0.01447 0.01401 -0.65594 D29 1.53307 -0.00846 0.00000 -0.01410 -0.01381 1.51926 D30 -2.70939 -0.00475 0.00000 0.01881 0.01897 -2.69042 D31 -0.71474 -0.00271 0.00000 -0.00310 -0.00313 -0.71787 D32 2.90411 -0.00132 0.00000 -0.03464 -0.03474 2.86937 D33 -2.89098 -0.00054 0.00000 0.00641 0.00640 -2.88458 D34 0.72787 0.00085 0.00000 -0.02513 -0.02521 0.70266 D35 1.37399 -0.00120 0.00000 0.00524 0.00524 1.37923 D36 -1.29034 0.00019 0.00000 -0.02631 -0.02637 -1.31671 D37 -1.33036 -0.00100 0.00000 0.02983 0.02912 -1.30124 D38 1.11137 0.00103 0.00000 0.11476 0.11619 1.22755 D39 3.01038 0.00140 0.00000 0.08282 0.08211 3.09249 D40 -0.90244 -0.00331 0.00000 -0.04331 -0.04289 -0.94533 D41 2.90422 -0.00206 0.00000 -0.12359 -0.12311 2.78112 D42 2.90229 -0.00499 0.00000 -0.14520 -0.14465 2.75764 D43 0.42576 -0.00374 0.00000 -0.22548 -0.22486 0.20090 D44 0.08065 -0.00173 0.00000 -0.01544 -0.01574 0.06492 D45 -2.39587 -0.00048 0.00000 -0.09573 -0.09595 -2.49182 D46 1.27742 0.00201 0.00000 0.12847 0.12851 1.40593 D47 -1.79760 -0.00148 0.00000 0.11818 0.11808 -1.67952 D48 -0.09576 0.00198 0.00000 0.03920 0.03954 -0.05622 D49 3.11240 -0.00151 0.00000 0.02892 0.02912 3.14151 D50 -2.92845 0.00462 0.00000 0.16387 0.16378 -2.76467 D51 0.27970 0.00113 0.00000 0.15359 0.15336 0.43306 D52 -0.04002 0.00071 0.00000 -0.01314 -0.01300 -0.05302 D53 3.07810 0.00150 0.00000 -0.00100 -0.00134 3.07676 D54 2.48925 -0.00038 0.00000 0.04696 0.04811 2.53736 D55 -0.67582 0.00041 0.00000 0.05910 0.05978 -0.61604 D56 -0.01832 0.00022 0.00000 0.03664 0.03670 0.01838 D57 -3.14138 -0.00038 0.00000 0.02705 0.02749 -3.11390 D58 0.06912 -0.00129 0.00000 -0.04668 -0.04694 0.02218 D59 -3.12536 0.00170 0.00000 -0.03857 -0.03872 3.11910 Item Value Threshold Converged? Maximum Force 0.024314 0.000450 NO RMS Force 0.003533 0.000300 NO Maximum Displacement 0.320911 0.001800 NO RMS Displacement 0.084085 0.001200 NO Predicted change in Energy=-2.629509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379838 -0.873800 2.306514 2 6 0 -0.537512 0.509309 2.442808 3 6 0 0.065384 1.342253 1.509862 4 6 0 1.353443 0.952164 0.854592 5 6 0 1.611230 -0.543766 0.867984 6 6 0 0.415760 -1.341364 1.262548 7 1 0 -0.173005 2.419083 1.495049 8 1 0 -1.271644 0.910302 3.157634 9 1 0 -1.012315 -1.560742 2.887112 10 1 0 1.340027 1.332842 -0.205107 11 1 0 2.204177 1.507267 1.336919 12 1 0 1.999001 -0.877508 -0.132204 13 1 0 2.417530 -0.774677 1.620920 14 1 0 0.465810 -2.419058 1.032509 15 6 0 -1.276008 0.646653 -0.100610 16 6 0 -1.022159 -0.737219 -0.193456 17 6 0 -0.185439 -0.934095 -1.415830 18 8 0 -0.019912 0.312002 -2.056583 19 1 0 -2.105483 1.093287 0.447773 20 1 0 -1.720290 -1.518757 0.118810 21 6 0 -0.691430 1.286850 -1.283176 22 8 0 -0.625955 2.436701 -1.688680 23 8 0 0.362718 -1.889158 -1.941258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398724 0.000000 3 C 2.396616 1.388404 0.000000 4 C 2.906284 2.508836 1.496878 0.000000 5 C 2.478436 2.864634 2.521649 1.518038 0.000000 6 C 1.393362 2.393059 2.717669 2.511164 1.490299 7 H 3.397696 2.162949 1.103002 2.211805 3.514994 8 H 2.168581 1.100328 2.165497 3.492397 3.958254 9 H 1.099550 2.169782 3.389046 4.005327 3.463251 10 H 3.759713 3.348852 2.136801 1.126081 2.178699 11 H 3.645097 3.120220 2.152110 1.124512 2.185915 12 H 3.406792 3.871414 3.370844 2.176743 1.123443 13 H 2.881863 3.325116 3.166436 2.168298 1.127099 14 H 2.173944 3.401607 3.812567 3.490656 2.203583 15 C 2.984819 2.652020 2.208351 2.814207 3.269773 16 C 2.584779 2.956113 2.899698 3.097726 2.845842 17 C 3.727905 4.134786 3.715420 3.328806 2.931925 18 O 4.535669 4.533361 3.713250 3.281898 3.456307 19 H 3.209704 2.603791 2.429543 3.485625 4.082949 20 H 2.645530 3.303480 3.648155 4.011815 3.551182 21 C 4.201354 3.809359 2.894287 2.977176 3.644295 22 O 5.194379 4.559809 3.450571 3.548254 4.519371 23 O 4.430114 5.077706 4.737157 4.107485 3.355697 6 7 8 9 10 6 C 0.000000 7 H 3.813354 0.000000 8 H 3.392445 2.499524 0.000000 9 H 2.174105 4.298987 2.499299 0.000000 10 H 3.187421 2.521848 4.278714 4.844394 0.000000 11 H 3.364323 2.550963 3.968968 4.707611 1.776239 12 H 2.160358 4.270021 4.971561 4.318692 2.307641 13 H 2.111077 4.114222 4.337125 3.739650 2.989485 14 H 1.103108 4.902004 4.315037 2.522125 4.046319 15 C 2.944909 2.627595 3.268897 3.724057 2.706551 16 C 2.133671 3.678907 3.742510 3.188759 3.140893 17 C 2.775071 4.440403 5.049576 4.426253 2.988628 18 O 3.733640 4.132472 5.395634 5.378862 2.513864 19 H 3.598340 2.566903 2.841148 3.766863 3.514993 20 H 2.429469 4.449125 3.916129 2.857706 4.195483 21 C 3.822839 3.044544 4.494356 5.059946 2.300254 22 O 4.905986 3.215836 5.121872 6.088243 2.698997 23 O 3.250734 5.536800 6.042088 5.031077 3.788224 11 12 13 14 15 11 H 0.000000 12 H 2.808483 0.000000 13 H 2.309426 1.805321 0.000000 14 H 4.304721 2.466497 2.619051 0.000000 15 C 3.862491 3.612444 4.315793 3.703575 0.000000 16 C 4.217703 3.025036 3.889065 2.558441 1.410022 17 C 4.387271 2.534300 4.002838 2.936598 2.327640 18 O 4.229786 3.032191 4.543790 4.151759 2.348532 19 H 4.419856 4.589901 5.032217 4.392042 1.090061 20 H 5.103142 3.782504 4.464476 2.534644 2.221380 21 C 3.911269 3.639726 4.727505 4.520548 1.466304 22 O 4.245910 4.505219 5.525324 5.672321 2.479680 23 O 5.066866 2.640745 4.260684 3.022369 3.536064 16 17 18 19 20 16 C 0.000000 17 C 1.494342 0.000000 18 O 2.361484 1.410929 0.000000 19 H 2.221603 3.357061 3.351389 0.000000 20 H 1.093480 2.247825 3.312899 2.660708 0.000000 21 C 2.322440 2.281715 1.414010 2.243479 3.300841 22 O 3.530785 3.410391 2.239864 2.925439 4.484445 23 O 2.509912 1.220122 2.237144 4.549117 2.952965 21 22 23 21 C 0.000000 22 O 1.221015 0.000000 23 O 3.410474 4.444585 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.331899 0.436378 -0.747313 2 6 0 2.226348 -0.948109 -0.578541 3 6 0 1.254833 -1.440705 0.282374 4 6 0 0.834202 -0.660681 1.488722 5 6 0 1.116668 0.826670 1.377194 6 6 0 1.481913 1.252326 -0.003532 7 1 0 1.039902 -2.522158 0.312001 8 1 0 2.772098 -1.626325 -1.251521 9 1 0 2.931438 0.847158 -1.572433 10 1 0 -0.265907 -0.833999 1.655392 11 1 0 1.323766 -1.091474 2.404840 12 1 0 0.237880 1.415770 1.755108 13 1 0 1.990581 1.089086 2.038833 14 1 0 1.433843 2.337600 -0.195151 15 6 0 -0.378180 -0.777729 -1.048243 16 6 0 -0.218054 0.620910 -1.127800 17 6 0 -1.280682 1.219487 -0.264328 18 8 0 -2.085660 0.180465 0.248667 19 1 0 -0.014506 -1.490349 -1.788614 20 1 0 0.125539 1.156850 -2.016851 21 6 0 -1.565877 -1.044083 -0.230638 22 8 0 -2.137515 -2.056299 0.142895 23 8 0 -1.575957 2.352216 0.079817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222386 0.8841761 0.6778889 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 470.9727607835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999454 -0.028554 -0.003731 -0.016197 Ang= -3.79 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) = -0.474748417067E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 -0.003175836 0.001982611 0.001438697 2 6 -0.002971566 -0.001913956 0.001644987 3 6 0.008803529 0.001192217 -0.001062314 4 6 -0.005384710 0.005653711 -0.002322535 5 6 0.001601871 0.000904553 0.000566364 6 6 0.001617846 -0.001125882 0.001101343 7 1 -0.000428697 -0.000861127 -0.001746155 8 1 0.000732732 0.000094182 0.000589946 9 1 0.001076861 -0.000303553 0.000991628 10 1 0.002409368 -0.000763710 -0.000618013 11 1 -0.001207871 -0.002302935 0.003771501 12 1 -0.000913698 0.000107549 -0.000230083 13 1 0.000449906 0.000099832 -0.000689531 14 1 -0.001427104 0.000581070 -0.001054769 15 6 -0.007119926 -0.007880495 0.013885581 16 6 0.000395701 -0.004764259 -0.007210650 17 6 -0.001942516 0.002538072 -0.000841699 18 8 -0.001143151 -0.000852507 0.000063723 19 1 -0.002016352 0.002012250 -0.000987142 20 1 0.001861020 -0.001409895 0.002179008 21 6 0.010240185 0.007348705 -0.005900154 22 8 -0.000886434 -0.000371000 -0.003085215 23 8 -0.000571156 0.000034566 -0.000484519 ------------------------------------------------------------------- Cartesian Forces: Max 0.013885581 RMS 0.003497023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013325171 RMS 0.002181122 Search for a saddle point. Step number 28 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22141 -0.00405 0.00557 0.00771 0.01112 Eigenvalues --- 0.01398 0.01792 0.01942 0.02219 0.02287 Eigenvalues --- 0.02709 0.03418 0.03705 0.03958 0.04278 Eigenvalues --- 0.04710 0.05080 0.05346 0.05630 0.06220 Eigenvalues --- 0.06771 0.07491 0.08498 0.09362 0.10033 Eigenvalues --- 0.10690 0.11569 0.12182 0.13739 0.14177 Eigenvalues --- 0.15494 0.15861 0.17782 0.20849 0.22609 Eigenvalues --- 0.24103 0.24700 0.29075 0.30798 0.31897 Eigenvalues --- 0.32218 0.33276 0.33402 0.34220 0.34805 Eigenvalues --- 0.35539 0.36123 0.36496 0.37389 0.38523 Eigenvalues --- 0.39520 0.39644 0.41457 0.47761 0.49827 Eigenvalues --- 0.53330 0.63038 0.69553 0.80056 1.16761 Eigenvalues --- 1.19239 1.84377 3.49096 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 D9 1 0.40976 -0.34985 -0.21115 0.19528 0.19255 D13 R4 D14 D15 R2 1 -0.19079 -0.18705 -0.18420 -0.15256 -0.14824 RFO step: Lambda0=6.833732491D-05 Lambda=-4.43252124D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08306795 RMS(Int)= 0.00370204 Iteration 2 RMS(Cart)= 0.00659798 RMS(Int)= 0.00068834 Iteration 3 RMS(Cart)= 0.00002507 RMS(Int)= 0.00068813 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64321 -0.00167 0.00000 0.00096 0.00156 2.64476 R2 2.63307 0.00269 0.00000 0.00185 0.00221 2.63528 R3 2.07785 0.00009 0.00000 0.00002 0.00002 2.07787 R4 2.62370 0.00288 0.00000 -0.00045 -0.00024 2.62346 R5 2.07932 -0.00007 0.00000 -0.00067 -0.00067 2.07865 R6 2.82869 -0.00530 0.00000 -0.00246 -0.00284 2.82585 R7 2.08437 -0.00072 0.00000 -0.00025 -0.00025 2.08412 R8 2.86868 -0.00071 0.00000 0.00902 0.00842 2.87709 R9 2.12798 0.00142 0.00000 -0.00580 -0.00580 2.12219 R10 2.12502 -0.00043 0.00000 0.00160 0.00160 2.12662 R11 2.81626 0.00235 0.00000 0.00106 0.00096 2.81721 R12 2.12300 -0.00014 0.00000 0.00001 0.00001 2.12302 R13 2.12991 -0.00016 0.00000 -0.00009 -0.00009 2.12982 R14 2.08457 -0.00041 0.00000 0.00039 0.00039 2.08497 R15 5.11464 0.00190 0.00000 0.18630 0.18630 5.30094 R16 2.66456 0.00557 0.00000 -0.00323 -0.00354 2.66101 R17 2.05992 0.00186 0.00000 -0.00045 -0.00045 2.05947 R18 2.77091 0.01333 0.00000 0.01704 0.01676 2.78768 R19 2.82390 0.00021 0.00000 0.00238 0.00248 2.82637 R20 2.06638 0.00044 0.00000 0.00038 0.00038 2.06676 R21 2.66627 -0.00118 0.00000 -0.00136 -0.00101 2.66526 R22 2.30570 -0.00008 0.00000 0.00034 0.00034 2.30604 R23 2.67209 -0.00158 0.00000 -0.00804 -0.00790 2.66419 R24 2.30738 0.00063 0.00000 -0.00026 -0.00026 2.30712 A1 2.05917 -0.00101 0.00000 0.00083 0.00027 2.05944 A2 2.09610 0.00069 0.00000 -0.00135 -0.00111 2.09500 A3 2.11113 0.00039 0.00000 -0.00221 -0.00202 2.10911 A4 2.07009 -0.00082 0.00000 -0.00730 -0.00799 2.06210 A5 2.09310 0.00043 0.00000 0.00697 0.00727 2.10037 A6 2.10322 0.00052 0.00000 0.00322 0.00351 2.10673 A7 2.10769 0.00196 0.00000 -0.00414 -0.00594 2.10175 A8 2.09540 -0.00048 0.00000 0.00559 0.00644 2.10184 A9 2.02030 -0.00141 0.00000 -0.00266 -0.00179 2.01851 A10 1.98130 0.00070 0.00000 -0.00761 -0.01023 1.97107 A11 1.88978 -0.00011 0.00000 0.01210 0.01308 1.90286 A12 1.91197 -0.00230 0.00000 -0.02432 -0.02424 1.88772 A13 1.92139 0.00125 0.00000 0.01475 0.01558 1.93697 A14 1.93285 -0.00006 0.00000 -0.01784 -0.01787 1.91498 A15 1.81911 0.00049 0.00000 0.02642 0.02627 1.84538 A16 1.97525 -0.00128 0.00000 0.01365 0.01123 1.98648 A17 1.92144 -0.00015 0.00000 0.00236 0.00326 1.92470 A18 1.90632 0.00072 0.00000 -0.00574 -0.00535 1.90097 A19 1.93221 0.00084 0.00000 -0.00423 -0.00361 1.92860 A20 1.86225 0.00004 0.00000 0.00004 0.00087 1.86312 A21 1.86184 -0.00010 0.00000 -0.00751 -0.00783 1.85402 A22 2.06781 0.00048 0.00000 0.01383 0.01289 2.08070 A23 2.10596 -0.00054 0.00000 -0.00474 -0.00429 2.10168 A24 2.01668 0.00031 0.00000 -0.00173 -0.00136 2.01532 A25 1.46005 0.00424 0.00000 -0.07176 -0.07176 1.38829 A26 1.64313 0.00010 0.00000 0.08389 0.08327 1.72640 A27 2.27975 -0.00137 0.00000 -0.09302 -0.09392 2.18583 A28 1.01553 -0.00052 0.00000 -0.01454 -0.01373 1.00180 A29 2.18005 0.00351 0.00000 0.02869 0.02995 2.21000 A30 1.87930 -0.00305 0.00000 -0.00209 -0.00253 1.87677 A31 2.12964 -0.00108 0.00000 -0.02549 -0.02654 2.10310 A32 1.85873 -0.00048 0.00000 0.00037 -0.00061 1.85812 A33 2.17454 0.00135 0.00000 0.01800 0.01791 2.19244 A34 2.09084 -0.00080 0.00000 -0.03213 -0.03133 2.05951 A35 1.89739 0.00314 0.00000 0.00537 0.00507 1.90246 A36 2.35596 -0.00137 0.00000 -0.00487 -0.00478 2.35118 A37 2.02978 -0.00178 0.00000 -0.00066 -0.00058 2.02920 A38 1.88049 0.00143 0.00000 -0.00134 -0.00165 1.87884 A39 1.90651 -0.00098 0.00000 0.00282 0.00188 1.90839 A40 2.34672 0.00297 0.00000 -0.00847 -0.00821 2.33851 A41 2.02876 -0.00188 0.00000 0.00705 0.00733 2.03609 D1 0.03763 -0.00043 0.00000 -0.00604 -0.00624 0.03139 D2 2.98447 0.00032 0.00000 0.01093 0.01090 2.99537 D3 -2.91008 -0.00088 0.00000 0.00982 0.00966 -2.90042 D4 0.03675 -0.00013 0.00000 0.02679 0.02681 0.06356 D5 0.60897 -0.00005 0.00000 -0.01512 -0.01529 0.59368 D6 -3.00175 0.00063 0.00000 0.00200 0.00205 -2.99970 D7 -2.72824 0.00044 0.00000 -0.03102 -0.03122 -2.75946 D8 -0.05578 0.00112 0.00000 -0.01390 -0.01388 -0.06966 D9 -0.55228 -0.00001 0.00000 -0.05290 -0.05275 -0.60503 D10 2.96930 0.00006 0.00000 -0.04863 -0.04847 2.92083 D11 2.78524 -0.00076 0.00000 -0.07040 -0.07039 2.71485 D12 0.02363 -0.00068 0.00000 -0.06613 -0.06610 -0.04248 D13 0.39416 -0.00019 0.00000 0.12564 0.12551 0.51968 D14 2.53328 0.00180 0.00000 0.14822 0.14814 2.68142 D15 -1.77639 0.00114 0.00000 0.17330 0.17330 -1.60309 D16 -3.11187 -0.00011 0.00000 0.12329 0.12320 -2.98867 D17 -0.97276 0.00188 0.00000 0.14587 0.14583 -0.82693 D18 1.00076 0.00122 0.00000 0.17095 0.17099 1.17175 D19 0.21392 0.00036 0.00000 -0.13466 -0.13449 0.07943 D20 2.38649 0.00041 0.00000 -0.12834 -0.12831 2.25818 D21 -1.85786 0.00063 0.00000 -0.13943 -0.13903 -1.99689 D22 -1.90764 -0.00091 0.00000 -0.15586 -0.15578 -2.06342 D23 0.26494 -0.00086 0.00000 -0.14954 -0.14960 0.11534 D24 2.30377 -0.00064 0.00000 -0.16064 -0.16032 2.14345 D25 2.37313 -0.00220 0.00000 -0.18631 -0.18639 2.18674 D26 -1.73748 -0.00215 0.00000 -0.17999 -0.18021 -1.91769 D27 0.30136 -0.00193 0.00000 -0.19108 -0.19093 0.11043 D28 -0.65594 -0.00624 0.00000 -0.05472 -0.05389 -0.70983 D29 1.51926 -0.00462 0.00000 -0.04644 -0.04730 1.47196 D30 -2.69042 -0.00380 0.00000 -0.04542 -0.04538 -2.73581 D31 -0.71787 -0.00035 0.00000 0.08981 0.09028 -0.62759 D32 2.86937 -0.00076 0.00000 0.07462 0.07479 2.94416 D33 -2.88458 0.00014 0.00000 0.07978 0.08032 -2.80426 D34 0.70266 -0.00027 0.00000 0.06459 0.06484 0.76749 D35 1.37923 -0.00019 0.00000 0.09085 0.09095 1.47018 D36 -1.31671 -0.00060 0.00000 0.07566 0.07546 -1.24125 D37 -1.30124 -0.00747 0.00000 0.09344 0.09469 -1.20656 D38 1.22755 -0.00255 0.00000 0.15603 0.15296 1.38052 D39 3.09249 -0.00386 0.00000 0.14685 0.14867 -3.04203 D40 -0.94533 -0.00072 0.00000 -0.08301 -0.08128 -1.02661 D41 2.78112 -0.00044 0.00000 -0.04805 -0.04621 2.73491 D42 2.75764 -0.00284 0.00000 -0.07623 -0.07715 2.68049 D43 0.20090 -0.00256 0.00000 -0.04126 -0.04208 0.15882 D44 0.06492 -0.00089 0.00000 -0.07038 -0.07038 -0.00546 D45 -2.49182 -0.00060 0.00000 -0.03541 -0.03531 -2.52713 D46 1.40593 0.00277 0.00000 0.17115 0.17128 1.57721 D47 -1.67952 0.00029 0.00000 0.13772 0.13767 -1.54185 D48 -0.05622 0.00085 0.00000 0.07146 0.07174 0.01552 D49 3.14151 -0.00164 0.00000 0.03804 0.03813 -3.10354 D50 -2.76467 0.00128 0.00000 0.06045 0.06092 -2.70375 D51 0.43306 -0.00121 0.00000 0.02702 0.02731 0.46037 D52 -0.05302 0.00041 0.00000 0.04640 0.04676 -0.00626 D53 3.07676 0.00033 0.00000 0.02861 0.02859 3.10535 D54 2.53736 0.00099 0.00000 0.03288 0.03358 2.57094 D55 -0.61604 0.00092 0.00000 0.01509 0.01540 -0.60064 D56 0.01838 0.00000 0.00000 -0.00253 -0.00253 0.01585 D57 -3.11390 0.00006 0.00000 0.01155 0.01192 -3.10198 D58 0.02218 -0.00044 0.00000 -0.04143 -0.04151 -0.01934 D59 3.11910 0.00171 0.00000 -0.01537 -0.01498 3.10412 Item Value Threshold Converged? Maximum Force 0.013325 0.000450 NO RMS Force 0.002181 0.000300 NO Maximum Displacement 0.355646 0.001800 NO RMS Displacement 0.084987 0.001200 NO Predicted change in Energy=-3.137038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357811 -0.871241 2.319184 2 6 0 -0.540238 0.508089 2.470525 3 6 0 0.035127 1.351918 1.530197 4 6 0 1.350896 1.007762 0.908540 5 6 0 1.586885 -0.493222 0.811892 6 6 0 0.423989 -1.315103 1.253122 7 1 0 -0.249521 2.416535 1.486799 8 1 0 -1.256516 0.896066 3.209689 9 1 0 -0.974118 -1.574625 2.897504 10 1 0 1.415326 1.490887 -0.103188 11 1 0 2.164623 1.481163 1.525119 12 1 0 1.892687 -0.772833 -0.232352 13 1 0 2.452288 -0.770714 1.478468 14 1 0 0.485897 -2.390785 1.015677 15 6 0 -1.254241 0.629527 -0.119390 16 6 0 -1.034844 -0.759923 -0.184001 17 6 0 -0.245733 -1.006921 -1.430304 18 8 0 -0.019265 0.223288 -2.081854 19 1 0 -2.081003 1.134668 0.379621 20 1 0 -1.739180 -1.531669 0.139195 21 6 0 -0.607838 1.236742 -1.298202 22 8 0 -0.472937 2.383588 -1.694538 23 8 0 0.239617 -1.994629 -1.957573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399548 0.000000 3 C 2.391514 1.388276 0.000000 4 C 2.905211 2.503170 1.495376 0.000000 5 C 2.489312 2.877210 2.515642 1.522493 0.000000 6 C 1.394530 2.394959 2.709425 2.524598 1.490805 7 H 3.393238 2.166657 1.102867 2.209153 3.506361 8 H 2.173487 1.099975 2.167219 3.479420 3.970451 9 H 1.099562 2.169852 3.384193 4.003797 3.475334 10 H 3.819889 3.378480 2.142944 1.123012 2.191687 11 H 3.539353 3.026044 2.133420 1.125357 2.177308 12 H 3.403640 3.855571 3.327413 2.183046 1.123451 13 H 2.934888 3.402165 3.217283 2.168146 1.127053 14 H 2.172553 3.401912 3.804701 3.508536 2.203282 15 C 3.000423 2.689277 2.214827 2.826030 3.193720 16 C 2.595515 2.983118 2.922872 3.163876 2.817160 17 C 3.753616 4.195052 3.795731 3.475394 2.941057 18 O 4.547718 4.590934 3.784663 3.381597 3.386276 19 H 3.279477 2.671786 2.418476 3.474736 4.036122 20 H 2.663963 3.321622 3.660345 4.072981 3.548747 21 C 4.194233 3.839116 2.902845 2.959524 3.501725 22 O 5.168862 4.568345 3.423651 3.463420 4.336022 23 O 4.462014 5.145855 4.837947 4.296964 3.426265 6 7 8 9 10 6 C 0.000000 7 H 3.799123 0.000000 8 H 3.397281 2.508827 0.000000 9 H 2.173947 4.294705 2.506297 0.000000 10 H 3.270459 2.481249 4.297407 4.910291 0.000000 11 H 3.304980 2.589301 3.858019 4.590531 1.792463 12 H 2.158185 4.209109 4.954831 4.319426 2.317107 13 H 2.112140 4.178324 4.419334 3.794759 2.948180 14 H 1.103316 4.886013 4.318922 2.517743 4.145248 15 C 2.912358 2.604362 3.339733 3.746786 2.805137 16 C 2.121730 3.673987 3.782667 3.187962 3.328063 17 C 2.782855 4.497727 5.115914 4.425241 3.280152 18 O 3.699349 4.195072 5.475750 5.379427 2.753175 19 H 3.611006 2.494664 2.957363 3.860726 3.547437 20 H 2.442752 4.429834 3.943957 2.862767 4.375557 21 C 3.753109 3.045740 4.567047 5.063782 2.363438 22 O 4.813885 3.189342 5.184415 6.083213 2.625804 23 O 3.286991 5.617946 6.106973 5.022084 4.119449 11 12 13 14 15 11 H 0.000000 12 H 2.871089 0.000000 13 H 2.270656 1.800018 0.000000 14 H 4.250840 2.480807 2.589499 0.000000 15 C 3.888229 3.447105 4.272258 3.665889 0.000000 16 C 4.263818 2.927958 3.863160 2.532112 1.408148 17 C 4.553559 2.462260 3.974427 2.903995 2.326703 18 O 4.400212 2.840506 4.446628 4.084515 2.354030 19 H 4.411072 4.450088 5.038717 4.407081 1.089823 20 H 5.122267 3.728852 4.465547 2.541115 2.229977 21 C 3.964520 3.380392 4.593925 4.439509 1.475176 22 O 4.258789 4.206799 5.345515 5.573084 2.483597 23 O 5.283552 2.683619 4.266176 3.009619 3.535070 16 17 18 19 20 16 C 0.000000 17 C 1.495652 0.000000 18 O 2.366421 1.410396 0.000000 19 H 2.236424 3.351186 3.337698 0.000000 20 H 1.093681 2.229142 3.312255 2.698889 0.000000 21 C 2.326037 2.276531 1.409829 2.235111 3.318153 22 O 3.532580 3.408371 2.241144 2.906511 4.505017 23 O 2.508846 1.220305 2.236430 4.543154 2.920000 21 22 23 21 C 0.000000 22 O 1.220875 0.000000 23 O 3.405100 4.443614 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291678 0.704898 -0.673973 2 6 0 2.336632 -0.693663 -0.646757 3 6 0 1.409825 -1.363557 0.140378 4 6 0 0.950335 -0.774794 1.435900 5 6 0 0.972833 0.747532 1.436833 6 6 0 1.342079 1.344957 0.121828 7 1 0 1.270615 -2.452496 0.034795 8 1 0 2.972006 -1.243120 -1.356926 9 1 0 2.846099 1.258446 -1.445490 10 1 0 -0.077579 -1.161878 1.669811 11 1 0 1.616869 -1.164912 2.254416 12 1 0 -0.014615 1.151302 1.789053 13 1 0 1.741384 1.101154 2.181500 14 1 0 1.180168 2.432679 0.032645 15 6 0 -0.315721 -0.720186 -1.090078 16 6 0 -0.270123 0.687223 -1.090580 17 6 0 -1.410220 1.148537 -0.239494 18 8 0 -2.110647 0.022104 0.239848 19 1 0 0.062499 -1.383202 -1.867943 20 1 0 0.026226 1.314585 -1.935998 21 6 0 -1.457092 -1.127492 -0.248939 22 8 0 -1.908423 -2.205731 0.103533 23 8 0 -1.821558 2.236964 0.128297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220235 0.8801890 0.6739342 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 470.5132955000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998478 -0.032560 0.001023 -0.044496 Ang= -6.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490438726439E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 -0.003245718 0.003586700 0.000788848 2 6 -0.002841113 -0.004504923 0.000683045 3 6 0.006846253 0.003329894 -0.004101304 4 6 -0.006011306 0.000278467 0.001594690 5 6 0.002715446 0.001127724 0.000957715 6 6 0.000261688 -0.000439142 -0.001293816 7 1 0.000133053 -0.000497174 -0.000213142 8 1 -0.000172149 -0.000349558 -0.000242294 9 1 0.001805841 -0.000371464 0.001557162 10 1 0.001803164 -0.001042471 -0.001203997 11 1 -0.000622392 -0.000943642 0.001015859 12 1 -0.000921428 0.000378786 -0.000335848 13 1 0.000295591 0.000208796 -0.000378764 14 1 -0.000784466 0.000325444 -0.000593995 15 6 -0.001934783 -0.001361961 0.010968116 16 6 -0.001660443 -0.005211859 -0.008595824 17 6 0.002536323 0.001733865 0.000975630 18 8 0.000327852 -0.001153761 0.000349079 19 1 -0.001916205 0.000032059 0.000419491 20 1 0.000926588 -0.000170207 0.003893929 21 6 0.003599976 0.004706118 -0.002464238 22 8 0.000257076 0.000021698 -0.003091407 23 8 -0.001398848 0.000316610 -0.000688934 ------------------------------------------------------------------- Cartesian Forces: Max 0.010968116 RMS 0.002717834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012615723 RMS 0.001803835 Search for a saddle point. Step number 29 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22568 0.00155 0.00549 0.00938 0.01033 Eigenvalues --- 0.01277 0.01827 0.01946 0.02199 0.02299 Eigenvalues --- 0.02737 0.03420 0.03774 0.03954 0.04281 Eigenvalues --- 0.04766 0.05059 0.05412 0.05676 0.06205 Eigenvalues --- 0.06714 0.07582 0.08499 0.09349 0.10109 Eigenvalues --- 0.10661 0.11784 0.12284 0.13755 0.14150 Eigenvalues --- 0.15496 0.15838 0.17865 0.20861 0.22571 Eigenvalues --- 0.24232 0.24722 0.29053 0.30778 0.31910 Eigenvalues --- 0.32218 0.33258 0.33401 0.34217 0.34755 Eigenvalues --- 0.35531 0.36107 0.36498 0.37276 0.38555 Eigenvalues --- 0.39512 0.39680 0.41431 0.47738 0.49752 Eigenvalues --- 0.53361 0.63037 0.69507 0.80304 1.16750 Eigenvalues --- 1.19236 1.84049 3.49933 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D13 D14 1 0.41194 -0.34648 -0.22205 -0.19876 -0.19351 D42 D9 R4 D15 R2 1 0.19193 0.19095 -0.18526 -0.15735 -0.15095 RFO step: Lambda0=3.373079658D-04 Lambda=-2.92153381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03977870 RMS(Int)= 0.00123819 Iteration 2 RMS(Cart)= 0.00129012 RMS(Int)= 0.00055227 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00055227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64476 -0.00279 0.00000 -0.00190 -0.00186 2.64291 R2 2.63528 0.00213 0.00000 0.00589 0.00599 2.64127 R3 2.07787 0.00004 0.00000 0.00018 0.00018 2.07805 R4 2.62346 0.00338 0.00000 0.00408 0.00402 2.62748 R5 2.07865 -0.00017 0.00000 -0.00035 -0.00035 2.07830 R6 2.82585 -0.00468 0.00000 0.00543 0.00544 2.83129 R7 2.08412 -0.00051 0.00000 -0.00126 -0.00126 2.08286 R8 2.87709 -0.00203 0.00000 -0.01148 -0.01153 2.86557 R9 2.12219 -0.00128 0.00000 0.00448 0.00448 2.12667 R10 2.12662 -0.00029 0.00000 0.00195 0.00195 2.12857 R11 2.81721 0.00132 0.00000 0.00616 0.00612 2.82333 R12 2.12302 -0.00003 0.00000 0.00271 0.00271 2.12572 R13 2.12982 -0.00005 0.00000 -0.00326 -0.00326 2.12656 R14 2.08497 -0.00023 0.00000 -0.00217 -0.00217 2.08279 R15 5.30094 -0.00038 0.00000 0.12318 0.12318 5.42412 R16 2.66101 0.00450 0.00000 0.01111 0.01137 2.67239 R17 2.05947 0.00166 0.00000 0.00613 0.00613 2.06560 R18 2.78768 0.00801 0.00000 0.03475 0.03459 2.82227 R19 2.82637 0.00003 0.00000 -0.01414 -0.01381 2.81256 R20 2.06676 0.00067 0.00000 -0.00059 -0.00059 2.06617 R21 2.66526 -0.00093 0.00000 -0.00572 -0.00579 2.65947 R22 2.30604 -0.00051 0.00000 0.00016 0.00016 2.30620 R23 2.66419 0.00018 0.00000 0.00597 0.00560 2.66979 R24 2.30712 0.00105 0.00000 -0.00036 -0.00036 2.30676 A1 2.05944 -0.00059 0.00000 0.00846 0.00820 2.06764 A2 2.09500 0.00056 0.00000 0.01509 0.01454 2.10954 A3 2.10911 0.00013 0.00000 -0.01230 -0.01309 2.09602 A4 2.06210 -0.00033 0.00000 -0.00607 -0.00595 2.05616 A5 2.10037 -0.00013 0.00000 0.00656 0.00648 2.10685 A6 2.10673 0.00056 0.00000 0.00160 0.00155 2.10828 A7 2.10175 0.00024 0.00000 -0.00601 -0.00650 2.09526 A8 2.10184 0.00008 0.00000 0.00438 0.00450 2.10634 A9 2.01851 -0.00018 0.00000 0.00276 0.00307 2.02157 A10 1.97107 0.00189 0.00000 0.02444 0.02403 1.99510 A11 1.90286 -0.00276 0.00000 -0.00297 -0.00275 1.90011 A12 1.88772 -0.00044 0.00000 -0.02129 -0.02126 1.86647 A13 1.93697 0.00011 0.00000 -0.01270 -0.01275 1.92422 A14 1.91498 -0.00049 0.00000 0.00563 0.00602 1.92099 A15 1.84538 0.00164 0.00000 0.00535 0.00523 1.85061 A16 1.98648 -0.00150 0.00000 -0.01607 -0.01684 1.96964 A17 1.92470 0.00013 0.00000 -0.00873 -0.00904 1.91566 A18 1.90097 0.00032 0.00000 0.01666 0.01718 1.91815 A19 1.92860 0.00014 0.00000 -0.00609 -0.00617 1.92243 A20 1.86312 0.00102 0.00000 0.02166 0.02192 1.88504 A21 1.85402 0.00003 0.00000 -0.00520 -0.00520 1.84882 A22 2.08070 0.00039 0.00000 0.02062 0.01994 2.10064 A23 2.10168 -0.00008 0.00000 -0.00254 -0.00367 2.09801 A24 2.01532 -0.00018 0.00000 0.00970 0.00913 2.02445 A25 1.38829 -0.01262 0.00000 -0.03650 -0.03650 1.35179 A26 1.72640 -0.00060 0.00000 0.00170 0.00164 1.72804 A27 2.18583 0.00045 0.00000 0.02304 0.02300 2.20883 A28 1.00180 -0.00009 0.00000 -0.01609 -0.01561 0.98618 A29 2.21000 0.00077 0.00000 -0.01560 -0.01565 2.19435 A30 1.87677 -0.00192 0.00000 -0.00872 -0.00850 1.86827 A31 2.10310 0.00078 0.00000 0.01849 0.01809 2.12119 A32 1.85812 0.00006 0.00000 0.00813 0.00713 1.86525 A33 2.19244 -0.00077 0.00000 -0.00409 -0.00755 2.18489 A34 2.05951 0.00146 0.00000 0.05928 0.05802 2.11753 A35 1.90246 0.00147 0.00000 0.00300 0.00335 1.90581 A36 2.35118 -0.00050 0.00000 -0.00248 -0.00284 2.34835 A37 2.02920 -0.00095 0.00000 0.00018 -0.00018 2.02903 A38 1.87884 0.00157 0.00000 0.00964 0.00936 1.88820 A39 1.90839 -0.00118 0.00000 -0.01132 -0.01163 1.89676 A40 2.33851 0.00357 0.00000 0.03199 0.03207 2.37058 A41 2.03609 -0.00238 0.00000 -0.02032 -0.02024 2.01585 D1 0.03139 -0.00082 0.00000 -0.02393 -0.02408 0.00731 D2 2.99537 -0.00017 0.00000 -0.01065 -0.01030 2.98508 D3 -2.90042 -0.00135 0.00000 -0.08170 -0.08266 -2.98308 D4 0.06356 -0.00070 0.00000 -0.06842 -0.06887 -0.00532 D5 0.59368 0.00038 0.00000 -0.01290 -0.01340 0.58029 D6 -2.99970 0.00066 0.00000 0.05894 0.05845 -2.94125 D7 -2.75946 0.00097 0.00000 0.04883 0.04816 -2.71130 D8 -0.06966 0.00125 0.00000 0.12067 0.12001 0.05035 D9 -0.60503 0.00063 0.00000 0.02426 0.02462 -0.58040 D10 2.92083 0.00026 0.00000 0.02026 0.02073 2.94156 D11 2.71485 0.00006 0.00000 0.01041 0.01031 2.72516 D12 -0.04248 -0.00031 0.00000 0.00641 0.00641 -0.03607 D13 0.51968 -0.00001 0.00000 0.03217 0.03248 0.55216 D14 2.68142 -0.00059 0.00000 0.03065 0.03080 2.71222 D15 -1.60309 -0.00031 0.00000 0.02415 0.02450 -1.57859 D16 -2.98867 0.00039 0.00000 0.03645 0.03663 -2.95204 D17 -0.82693 -0.00018 0.00000 0.03493 0.03495 -0.79198 D18 1.17175 0.00009 0.00000 0.02843 0.02865 1.20039 D19 0.07943 -0.00037 0.00000 -0.07192 -0.07193 0.00750 D20 2.25818 -0.00121 0.00000 -0.09913 -0.09928 2.15891 D21 -1.99689 -0.00092 0.00000 -0.10065 -0.10078 -2.09766 D22 -2.06342 0.00178 0.00000 -0.07631 -0.07615 -2.13957 D23 0.11534 0.00093 0.00000 -0.10352 -0.10350 0.01184 D24 2.14345 0.00123 0.00000 -0.10505 -0.10500 2.03845 D25 2.18674 0.00000 0.00000 -0.07876 -0.07860 2.10814 D26 -1.91769 -0.00085 0.00000 -0.10597 -0.10595 -2.02364 D27 0.11043 -0.00056 0.00000 -0.10749 -0.10745 0.00298 D28 -0.70983 -0.00170 0.00000 -0.00271 -0.00253 -0.71236 D29 1.47196 -0.00117 0.00000 0.01755 0.01730 1.48926 D30 -2.73581 -0.00072 0.00000 0.02069 0.02075 -2.71506 D31 -0.62759 -0.00005 0.00000 0.06857 0.06832 -0.55927 D32 2.94416 -0.00034 0.00000 0.00346 0.00277 2.94693 D33 -2.80426 0.00080 0.00000 0.09727 0.09734 -2.70692 D34 0.76749 0.00052 0.00000 0.03216 0.03179 0.79928 D35 1.47018 0.00013 0.00000 0.09452 0.09452 1.56471 D36 -1.24125 -0.00015 0.00000 0.02940 0.02897 -1.21228 D37 -1.20656 -0.00288 0.00000 -0.01045 -0.01044 -1.21700 D38 1.38052 -0.00174 0.00000 -0.00406 -0.00388 1.37664 D39 -3.04203 -0.00097 0.00000 0.00079 0.00059 -3.04144 D40 -1.02661 0.00066 0.00000 0.04991 0.04969 -0.97692 D41 2.73491 -0.00113 0.00000 -0.07284 -0.07225 2.66266 D42 2.68049 -0.00035 0.00000 0.02568 0.02574 2.70623 D43 0.15882 -0.00213 0.00000 -0.09708 -0.09619 0.06262 D44 -0.00546 0.00042 0.00000 0.03359 0.03385 0.02839 D45 -2.52713 -0.00136 0.00000 -0.08916 -0.08809 -2.61522 D46 1.57721 0.00013 0.00000 -0.04197 -0.04165 1.53557 D47 -1.54185 -0.00049 0.00000 -0.06232 -0.06248 -1.60433 D48 0.01552 -0.00034 0.00000 -0.04449 -0.04428 -0.02876 D49 -3.10354 -0.00096 0.00000 -0.06484 -0.06512 3.11453 D50 -2.70375 0.00031 0.00000 -0.02713 -0.02648 -2.73024 D51 0.46037 -0.00030 0.00000 -0.04748 -0.04732 0.41305 D52 -0.00626 -0.00038 0.00000 -0.01248 -0.01290 -0.01916 D53 3.10535 0.00063 0.00000 0.01920 0.01805 3.12340 D54 2.57094 0.00037 0.00000 0.07458 0.07687 2.64781 D55 -0.60064 0.00137 0.00000 0.10627 0.10781 -0.49282 D56 0.01585 0.00021 0.00000 -0.01481 -0.01484 0.00101 D57 -3.10198 -0.00059 0.00000 -0.03985 -0.03936 -3.14134 D58 -0.01934 0.00008 0.00000 0.03609 0.03606 0.01672 D59 3.10412 0.00066 0.00000 0.05322 0.05288 -3.12618 Item Value Threshold Converged? Maximum Force 0.012616 0.000450 NO RMS Force 0.001804 0.000300 NO Maximum Displacement 0.180314 0.001800 NO RMS Displacement 0.039711 0.001200 NO Predicted change in Energy=-1.643362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364117 -0.858356 2.313829 2 6 0 -0.571115 0.518700 2.443652 3 6 0 0.029324 1.355784 1.509852 4 6 0 1.358418 0.992281 0.921515 5 6 0 1.594601 -0.499554 0.787003 6 6 0 0.437570 -1.315516 1.264129 7 1 0 -0.247543 2.420916 1.449153 8 1 0 -1.307566 0.910942 3.160116 9 1 0 -0.929242 -1.574222 2.928170 10 1 0 1.462908 1.495038 -0.079888 11 1 0 2.146565 1.450199 1.583250 12 1 0 1.831646 -0.752076 -0.283232 13 1 0 2.500857 -0.799201 1.383050 14 1 0 0.469590 -2.389344 1.017881 15 6 0 -1.272861 0.626779 -0.100444 16 6 0 -1.061713 -0.768404 -0.193960 17 6 0 -0.224685 -0.998519 -1.402924 18 8 0 0.033800 0.235372 -2.028449 19 1 0 -2.113964 1.112856 0.400625 20 1 0 -1.746360 -1.535528 0.177840 21 6 0 -0.597546 1.251537 -1.276928 22 8 0 -0.471725 2.384069 -1.714663 23 8 0 0.257247 -1.985184 -1.935448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398566 0.000000 3 C 2.388220 1.390403 0.000000 4 C 2.886265 2.502854 1.498255 0.000000 5 C 2.509286 2.910611 2.532762 1.516392 0.000000 6 C 1.397701 2.402722 2.713465 2.508241 1.494043 7 H 3.393358 2.170750 1.102200 2.213258 3.515832 8 H 2.176400 1.099788 2.169915 3.482158 4.005464 9 H 1.099656 2.177919 3.393436 3.980827 3.479841 10 H 3.821828 3.385076 2.145187 1.125385 2.178816 11 H 3.488079 2.998962 2.120616 1.126391 2.177202 12 H 3.402558 3.850199 3.302513 2.172128 1.124883 13 H 3.012959 3.506958 3.281542 2.174302 1.125326 14 H 2.172205 3.401854 3.802875 3.497812 2.211394 15 C 2.976601 2.641316 2.195492 2.846334 3.206014 16 C 2.604561 2.975621 2.933515 3.193952 2.844394 17 C 3.722007 4.149471 3.753868 3.445652 2.890424 18 O 4.495549 4.521713 3.711458 3.321116 3.301967 19 H 3.256992 2.628187 2.425507 3.513304 4.062341 20 H 2.632795 3.276424 3.645133 4.072163 3.550541 21 C 4.171292 3.792159 2.858317 2.954008 3.483051 22 O 5.172393 4.558625 3.421391 3.497990 4.340889 23 O 4.439841 5.111960 4.804592 4.270844 3.377477 6 7 8 9 10 6 C 0.000000 7 H 3.803227 0.000000 8 H 3.405494 2.516161 0.000000 9 H 2.168902 4.314317 2.524474 0.000000 10 H 3.279773 2.474036 4.302827 4.918450 0.000000 11 H 3.266754 2.586895 3.835144 4.518464 1.798728 12 H 2.157600 4.170379 4.947417 4.314108 2.286228 13 H 2.130229 4.234055 4.537250 3.841045 2.912225 14 H 1.102166 4.882507 4.317331 2.504069 4.156946 15 C 2.925772 2.582915 3.273103 3.759651 2.870319 16 C 2.161759 3.678920 3.759052 3.227163 3.392624 17 C 2.766267 4.452796 5.063596 4.425630 3.288803 18 O 3.661878 4.116973 5.401562 5.363782 2.725069 19 H 3.626701 2.508777 2.881986 3.874589 3.629184 20 H 2.449077 4.417707 3.882232 2.869406 4.421556 21 C 3.757419 2.986882 4.506384 5.077183 2.395344 22 O 4.836005 3.171962 5.160640 6.118274 2.684338 23 O 3.273875 5.578893 6.066379 5.023089 4.124157 11 12 13 14 15 11 H 0.000000 12 H 2.903953 0.000000 13 H 2.285914 1.796263 0.000000 14 H 4.227763 2.495744 2.605369 0.000000 15 C 3.899399 3.401854 4.298269 3.658385 0.000000 16 C 4.286458 2.894782 3.896128 2.537892 1.414165 17 C 4.531697 2.354345 3.902557 2.876926 2.331677 18 O 4.357057 2.693155 4.335324 4.044647 2.361730 19 H 4.434469 4.417405 5.090942 4.395585 1.093067 20 H 5.103391 3.691681 4.475886 2.518950 2.230967 21 C 3.968656 3.301950 4.569585 4.434066 1.493482 22 O 4.313210 4.146072 5.344649 5.580174 2.517060 23 O 5.268075 2.594052 4.177651 2.988408 3.539890 16 17 18 19 20 16 C 0.000000 17 C 1.488342 0.000000 18 O 2.360735 1.407332 0.000000 19 H 2.236046 3.358581 3.359058 0.000000 20 H 1.093369 2.258913 3.342569 2.683039 0.000000 21 C 2.338468 2.284218 1.412790 2.265599 3.347216 22 O 3.549466 3.405894 2.229555 2.964350 4.535361 23 O 2.500598 1.220389 2.233707 4.547277 2.946628 21 22 23 21 C 0.000000 22 O 1.220685 0.000000 23 O 3.411844 4.435146 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296794 0.653243 -0.666218 2 6 0 2.297955 -0.745155 -0.644584 3 6 0 1.363178 -1.382161 0.163894 4 6 0 0.934952 -0.753234 1.454568 5 6 0 0.940920 0.763098 1.442348 6 6 0 1.367634 1.331063 0.128006 7 1 0 1.193029 -2.467839 0.079056 8 1 0 2.907759 -1.317482 -1.358807 9 1 0 2.908444 1.206755 -1.393372 10 1 0 -0.088156 -1.136559 1.724386 11 1 0 1.631124 -1.135999 2.253062 12 1 0 -0.078652 1.149642 1.718785 13 1 0 1.642546 1.149795 2.232630 14 1 0 1.210453 2.413928 -0.004156 15 6 0 -0.302210 -0.728615 -1.108720 16 6 0 -0.265526 0.684878 -1.132326 17 6 0 -1.367131 1.160329 -0.251658 18 8 0 -2.059787 0.049004 0.263868 19 1 0 0.076491 -1.390102 -1.892184 20 1 0 0.098028 1.291837 -1.965923 21 6 0 -1.454016 -1.122221 -0.243327 22 8 0 -1.965070 -2.173174 0.109366 23 8 0 -1.772188 2.257755 0.096094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2150334 0.8890237 0.6819670 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0476854666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.005548 0.002821 0.007907 Ang= 1.15 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) = -0.496271301612E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005462407 -0.002499582 -0.001650201 2 6 0.001063407 -0.001091205 -0.000207997 3 6 0.005699501 -0.001511396 -0.001956703 4 6 -0.005606886 0.008055486 0.001681933 5 6 -0.004655013 -0.002398483 0.001270374 6 6 -0.001396029 0.002159370 0.003984916 7 1 0.000480487 -0.000364146 0.000015129 8 1 -0.000039659 -0.000688457 -0.000272338 9 1 -0.000778850 0.000850712 -0.000075530 10 1 0.001337680 -0.000775223 -0.000020294 11 1 0.000029781 -0.001385604 0.000129969 12 1 0.000774471 -0.000395919 0.000461863 13 1 -0.000798121 0.000216665 0.000981519 14 1 0.001006001 -0.000186755 0.000473649 15 6 0.001852856 -0.003543335 -0.004253505 16 6 -0.001334126 0.008884034 -0.002251777 17 6 -0.003863038 -0.000039576 -0.000962396 18 8 -0.000168502 0.000927748 0.000468866 19 1 0.000677891 0.000254121 -0.001995919 20 1 0.001850374 -0.000376831 0.000026585 21 6 -0.000747423 -0.004032194 0.003337444 22 8 -0.001302326 -0.000986165 0.001942058 23 8 0.000455119 -0.001073264 -0.001127644 ------------------------------------------------------------------- Cartesian Forces: Max 0.008884034 RMS 0.002475501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021679844 RMS 0.002847453 Search for a saddle point. Step number 30 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22698 -0.00214 0.00655 0.00927 0.01032 Eigenvalues --- 0.01353 0.01769 0.01985 0.02281 0.02306 Eigenvalues --- 0.02745 0.03440 0.03791 0.03977 0.04282 Eigenvalues --- 0.04885 0.05100 0.05548 0.05791 0.06240 Eigenvalues --- 0.06574 0.07669 0.08504 0.09281 0.10069 Eigenvalues --- 0.10652 0.11781 0.12293 0.13773 0.14159 Eigenvalues --- 0.15504 0.15830 0.17841 0.20895 0.22627 Eigenvalues --- 0.24236 0.24802 0.29052 0.30857 0.31954 Eigenvalues --- 0.32221 0.33286 0.33467 0.34224 0.34805 Eigenvalues --- 0.35608 0.36112 0.36493 0.37448 0.38552 Eigenvalues --- 0.39483 0.39725 0.41645 0.47720 0.49777 Eigenvalues --- 0.53454 0.62972 0.69477 0.80268 1.16768 Eigenvalues --- 1.19239 1.83828 3.50298 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 D9 1 -0.40470 0.34364 0.22837 -0.19954 -0.19457 D13 R4 D14 D15 R15 1 0.18964 0.18470 0.18318 0.15390 -0.15174 RFO step: Lambda0=4.331001752D-04 Lambda=-3.25528328D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08145789 RMS(Int)= 0.00337517 Iteration 2 RMS(Cart)= 0.00463655 RMS(Int)= 0.00074072 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00074069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64291 -0.00095 0.00000 -0.00430 -0.00345 2.63945 R2 2.64127 -0.00630 0.00000 -0.02719 -0.02660 2.61467 R3 2.07805 -0.00020 0.00000 0.00059 0.00059 2.07864 R4 2.62748 0.00120 0.00000 0.01463 0.01484 2.64232 R5 2.07830 -0.00040 0.00000 -0.00180 -0.00180 2.07650 R6 2.83129 -0.00685 0.00000 0.00412 0.00369 2.83498 R7 2.08286 -0.00047 0.00000 0.00242 0.00242 2.08528 R8 2.86557 0.00263 0.00000 0.01960 0.01873 2.88430 R9 2.12667 0.00385 0.00000 -0.00492 -0.00492 2.12175 R10 2.12857 -0.00047 0.00000 -0.00535 -0.00535 2.12322 R11 2.82333 -0.00324 0.00000 -0.01929 -0.01952 2.80381 R12 2.12572 -0.00019 0.00000 0.00167 0.00167 2.12739 R13 2.12656 -0.00018 0.00000 -0.00072 -0.00072 2.12584 R14 2.08279 0.00011 0.00000 0.00363 0.00363 2.08642 R15 5.42412 0.00249 0.00000 0.17165 0.17165 5.59577 R16 2.67239 -0.00643 0.00000 -0.01914 -0.01915 2.65324 R17 2.06560 -0.00132 0.00000 -0.00292 -0.00292 2.06268 R18 2.82227 -0.00650 0.00000 -0.02887 -0.02847 2.79380 R19 2.81256 -0.00016 0.00000 -0.00331 -0.00372 2.80883 R20 2.06617 -0.00089 0.00000 -0.00330 -0.00330 2.06287 R21 2.65947 -0.00109 0.00000 0.00935 0.00913 2.66860 R22 2.30620 0.00154 0.00000 0.00129 0.00129 2.30749 R23 2.66979 -0.00159 0.00000 -0.01393 -0.01367 2.65611 R24 2.30676 -0.00175 0.00000 -0.00134 -0.00134 2.30542 A1 2.06764 -0.00054 0.00000 -0.00373 -0.00491 2.06274 A2 2.10954 -0.00057 0.00000 -0.03473 -0.03450 2.07504 A3 2.09602 0.00109 0.00000 0.03242 0.03238 2.12841 A4 2.05616 0.00244 0.00000 -0.00101 -0.00227 2.05389 A5 2.10685 -0.00172 0.00000 -0.00804 -0.00755 2.09930 A6 2.10828 -0.00058 0.00000 0.00671 0.00732 2.11560 A7 2.09526 -0.00086 0.00000 -0.01746 -0.02034 2.07492 A8 2.10634 0.00023 0.00000 0.00527 0.00591 2.11224 A9 2.02157 0.00033 0.00000 -0.00783 -0.00751 2.01406 A10 1.99510 -0.00252 0.00000 -0.03229 -0.03517 1.95994 A11 1.90011 0.00152 0.00000 0.01440 0.01519 1.91530 A12 1.86647 0.00101 0.00000 0.00732 0.00702 1.87349 A13 1.92422 0.00439 0.00000 0.00082 0.00234 1.92656 A14 1.92099 -0.00180 0.00000 -0.02130 -0.02134 1.89965 A15 1.85061 -0.00275 0.00000 0.03661 0.03607 1.88668 A16 1.96964 0.00345 0.00000 0.01901 0.01582 1.98546 A17 1.91566 -0.00075 0.00000 -0.00067 0.00061 1.91628 A18 1.91815 -0.00099 0.00000 -0.01179 -0.01135 1.90680 A19 1.92243 0.00010 0.00000 -0.01328 -0.01235 1.91008 A20 1.88504 -0.00256 0.00000 0.00690 0.00801 1.89304 A21 1.84882 0.00054 0.00000 -0.00147 -0.00189 1.84693 A22 2.10064 -0.00157 0.00000 0.00565 0.00437 2.10501 A23 2.09801 0.00077 0.00000 0.01610 0.01687 2.11488 A24 2.02445 0.00052 0.00000 -0.02100 -0.02043 2.00402 A25 1.35179 0.02168 0.00000 -0.06073 -0.06073 1.29105 A26 1.72804 0.00229 0.00000 0.05213 0.05230 1.78034 A27 2.20883 -0.00252 0.00000 -0.06404 -0.06464 2.14419 A28 0.98618 0.00057 0.00000 0.01938 0.01971 1.00589 A29 2.19435 0.00140 0.00000 0.02617 0.02634 2.22070 A30 1.86827 0.00011 0.00000 -0.00082 -0.00163 1.86663 A31 2.12119 -0.00220 0.00000 -0.03628 -0.03601 2.08518 A32 1.86525 0.00099 0.00000 0.00167 0.00033 1.86558 A33 2.18489 0.00074 0.00000 0.04846 0.04894 2.23383 A34 2.11753 -0.00201 0.00000 -0.05269 -0.05188 2.06565 A35 1.90581 -0.00122 0.00000 -0.00076 -0.00225 1.90356 A36 2.34835 0.00103 0.00000 0.00686 0.00759 2.35594 A37 2.02903 0.00019 0.00000 -0.00609 -0.00536 2.02367 A38 1.88820 -0.00212 0.00000 -0.01646 -0.01773 1.87047 A39 1.89676 0.00226 0.00000 0.01781 0.01739 1.91414 A40 2.37058 -0.00325 0.00000 -0.04132 -0.04126 2.32932 A41 2.01585 0.00099 0.00000 0.02355 0.02359 2.03943 D1 0.00731 -0.00107 0.00000 -0.05344 -0.05337 -0.04606 D2 2.98508 -0.00010 0.00000 -0.06882 -0.06883 2.91625 D3 -2.98308 -0.00099 0.00000 -0.01088 -0.01143 -2.99451 D4 -0.00532 -0.00002 0.00000 -0.02626 -0.02688 -0.03220 D5 0.58029 -0.00051 0.00000 0.02994 0.03039 0.61068 D6 -2.94125 -0.00125 0.00000 0.02775 0.02853 -2.91273 D7 -2.71130 -0.00074 0.00000 -0.01825 -0.01899 -2.73029 D8 0.05035 -0.00147 0.00000 -0.02045 -0.02086 0.02949 D9 -0.58040 0.00056 0.00000 -0.03254 -0.03316 -0.61357 D10 2.94156 0.00140 0.00000 0.03013 0.02974 2.97129 D11 2.72516 -0.00030 0.00000 -0.01569 -0.01608 2.70907 D12 -0.03607 0.00055 0.00000 0.04697 0.04682 0.01075 D13 0.55216 -0.00145 0.00000 0.13406 0.13289 0.68505 D14 2.71222 0.00367 0.00000 0.12323 0.12250 2.83472 D15 -1.57859 0.00173 0.00000 0.17659 0.17646 -1.40213 D16 -2.95204 -0.00226 0.00000 0.07723 0.07648 -2.87557 D17 -0.79198 0.00286 0.00000 0.06640 0.06609 -0.72589 D18 1.20039 0.00092 0.00000 0.11975 0.12005 1.32044 D19 0.00750 -0.00009 0.00000 -0.14978 -0.14962 -0.14212 D20 2.15891 0.00192 0.00000 -0.15405 -0.15397 2.00493 D21 -2.09766 0.00156 0.00000 -0.16302 -0.16240 -2.26006 D22 -2.13957 -0.00366 0.00000 -0.14575 -0.14589 -2.28546 D23 0.01184 -0.00165 0.00000 -0.15002 -0.15025 -0.13841 D24 2.03845 -0.00201 0.00000 -0.15899 -0.15867 1.87978 D25 2.10814 -0.00184 0.00000 -0.17821 -0.17841 1.92973 D26 -2.02364 0.00017 0.00000 -0.18248 -0.18277 -2.20640 D27 0.00298 -0.00019 0.00000 -0.19145 -0.19119 -0.18822 D28 -0.71236 0.00116 0.00000 0.01048 0.01167 -0.70069 D29 1.48926 0.00207 0.00000 -0.01982 -0.02075 1.46851 D30 -2.71506 0.00067 0.00000 -0.02345 -0.02371 -2.73876 D31 -0.55927 -0.00006 0.00000 0.07530 0.07599 -0.48328 D32 2.94693 0.00057 0.00000 0.06991 0.07029 3.01722 D33 -2.70692 -0.00161 0.00000 0.07249 0.07319 -2.63372 D34 0.79928 -0.00099 0.00000 0.06710 0.06750 0.86678 D35 1.56471 -0.00087 0.00000 0.07745 0.07760 1.64231 D36 -1.21228 -0.00025 0.00000 0.07206 0.07190 -1.14038 D37 -1.21700 -0.00614 0.00000 0.07172 0.07261 -1.14439 D38 1.37664 -0.00336 0.00000 0.11356 0.11264 1.48927 D39 -3.04144 -0.00479 0.00000 0.10635 0.10639 -2.93505 D40 -0.97692 -0.00180 0.00000 -0.09959 -0.09920 -1.07612 D41 2.66266 -0.00065 0.00000 -0.07610 -0.07528 2.58739 D42 2.70623 -0.00280 0.00000 -0.10093 -0.10184 2.60439 D43 0.06262 -0.00165 0.00000 -0.07745 -0.07792 -0.01529 D44 0.02839 -0.00060 0.00000 -0.06562 -0.06581 -0.03743 D45 -2.61522 0.00055 0.00000 -0.04214 -0.04189 -2.65711 D46 1.53557 0.00307 0.00000 0.08292 0.08253 1.61810 D47 -1.60433 0.00189 0.00000 0.05318 0.05326 -1.55107 D48 -0.02876 0.00013 0.00000 0.01177 0.01173 -0.01703 D49 3.11453 -0.00105 0.00000 -0.01796 -0.01754 3.09699 D50 -2.73024 0.00109 0.00000 0.02568 0.02526 -2.70498 D51 0.41305 -0.00009 0.00000 -0.00406 -0.00401 0.40904 D52 -0.01916 0.00088 0.00000 0.09912 0.09927 0.08012 D53 3.12340 0.00027 0.00000 0.09060 0.09083 -3.06896 D54 2.64781 0.00069 0.00000 0.11096 0.11108 2.75889 D55 -0.49282 0.00008 0.00000 0.10244 0.10264 -0.39018 D56 0.00101 -0.00078 0.00000 -0.09167 -0.09097 -0.08995 D57 -3.14134 -0.00030 0.00000 -0.08489 -0.08432 3.05752 D58 0.01672 0.00039 0.00000 0.05035 0.05017 0.06689 D59 -3.12618 0.00130 0.00000 0.07324 0.07391 -3.05227 Item Value Threshold Converged? Maximum Force 0.021680 0.000450 NO RMS Force 0.002847 0.000300 NO Maximum Displacement 0.378022 0.001800 NO RMS Displacement 0.081959 0.001200 NO Predicted change in Energy=-2.259714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307386 -0.873097 2.332798 2 6 0 -0.586190 0.491852 2.433119 3 6 0 -0.007426 1.344194 1.487783 4 6 0 1.369471 1.034038 0.979271 5 6 0 1.584199 -0.461769 0.764656 6 6 0 0.475376 -1.304335 1.276515 7 1 0 -0.311937 2.402268 1.414161 8 1 0 -1.365586 0.849123 3.120387 9 1 0 -0.858617 -1.576638 2.973970 10 1 0 1.557363 1.596822 0.026060 11 1 0 2.101174 1.398760 1.749966 12 1 0 1.739271 -0.671388 -0.330496 13 1 0 2.535925 -0.776842 1.274999 14 1 0 0.552176 -2.376014 1.022324 15 6 0 -1.243560 0.647653 -0.123398 16 6 0 -1.077437 -0.745554 -0.175183 17 6 0 -0.307426 -1.042996 -1.411270 18 8 0 0.067602 0.172379 -2.024800 19 1 0 -2.079183 1.197394 0.313573 20 1 0 -1.741511 -1.516554 0.220050 21 6 0 -0.534990 1.209973 -1.292773 22 8 0 -0.404426 2.341151 -1.730637 23 8 0 0.057206 -2.061851 -1.976946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.391736 1.398253 0.000000 4 C 2.877681 2.496447 1.500209 0.000000 5 C 2.491255 2.898922 2.513500 1.526305 0.000000 6 C 1.383624 2.385569 2.700451 2.521060 1.483713 7 H 3.401754 2.182471 1.103480 2.210953 3.495697 8 H 2.169361 1.098835 2.180616 3.478377 3.996140 9 H 1.099968 2.155316 3.385932 3.969739 3.477262 10 H 3.859900 3.407303 2.156160 1.122783 2.187245 11 H 3.361873 2.917380 2.125538 1.123558 2.167871 12 H 3.364911 3.794531 3.227950 2.181908 1.125765 13 H 3.035230 3.563485 3.318540 2.174249 1.124946 14 H 2.171393 3.392767 3.790746 3.506890 2.189931 15 C 3.036774 2.644274 2.146882 2.862360 3.164756 16 C 2.626636 2.928436 2.877052 3.238375 2.836924 17 C 3.747921 4.148830 3.767384 3.583398 2.941211 18 O 4.496921 4.516918 3.703650 3.385522 3.237788 19 H 3.391676 2.686874 2.385895 3.516113 4.046809 20 H 2.633335 3.204080 3.577439 4.093915 3.531219 21 C 4.187570 3.794810 2.833343 2.969866 3.393920 22 O 5.181921 4.559584 3.392604 3.492686 4.247055 23 O 4.485528 5.136539 4.858978 4.477252 3.522549 6 7 8 9 10 6 C 0.000000 7 H 3.791795 0.000000 8 H 3.380294 2.536463 0.000000 9 H 2.176015 4.308545 2.482493 0.000000 10 H 3.339318 2.463707 4.321753 4.959636 0.000000 11 H 3.189686 2.634937 3.768100 4.371675 1.818464 12 H 2.140219 4.086398 4.884741 4.299768 2.303258 13 H 2.126996 4.270413 4.612050 3.879316 2.855120 14 H 1.104087 4.871571 4.298975 2.537373 4.217389 15 C 2.953770 2.512107 3.252325 3.832667 2.961154 16 C 2.197929 3.608433 3.672439 3.264315 3.531203 17 C 2.811631 4.455662 5.023518 4.451845 3.537229 18 O 3.639457 4.116177 5.383769 5.376304 2.907654 19 H 3.702928 2.405447 2.916971 4.032710 3.669697 20 H 2.464902 4.338980 3.761609 2.892609 4.540189 21 C 3.734143 2.966279 4.505118 5.106371 2.503380 22 O 4.806931 3.146751 5.165502 6.139111 2.736535 23 O 3.366557 5.618206 6.039944 5.058235 4.432651 11 12 13 14 15 11 H 0.000000 12 H 2.957163 0.000000 13 H 2.268887 1.795381 0.000000 14 H 4.144608 2.478925 2.560558 0.000000 15 C 3.906520 3.268034 4.274250 3.698636 0.000000 16 C 4.290437 2.821962 3.893635 2.597703 1.404032 17 C 4.664433 2.344170 3.920654 2.904864 2.322339 18 O 4.459628 2.525289 4.228748 4.001760 2.358042 19 H 4.424834 4.299740 5.110888 4.493954 1.091524 20 H 5.060229 3.623983 4.467275 2.577463 2.247154 21 C 4.030292 3.104474 4.468938 4.404646 1.478416 22 O 4.390982 3.953634 5.234634 5.544865 2.480988 23 O 5.481196 2.733775 4.286076 3.056030 3.531154 16 17 18 19 20 16 C 0.000000 17 C 1.486371 0.000000 18 O 2.361101 1.412161 0.000000 19 H 2.239961 3.336698 3.335766 0.000000 20 H 1.091624 2.223075 3.341367 2.736473 0.000000 21 C 2.316752 2.267530 1.405554 2.228237 3.343393 22 O 3.521382 3.400567 2.238954 2.879546 4.524916 23 O 2.503278 1.221070 2.234766 4.520323 2.891284 21 22 23 21 C 0.000000 22 O 1.219974 0.000000 23 O 3.394646 4.433983 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.280357 0.807480 -0.601746 2 6 0 2.309194 -0.582184 -0.739160 3 6 0 1.406168 -1.329162 0.023521 4 6 0 1.057692 -0.855267 1.403599 5 6 0 0.912333 0.662411 1.475227 6 6 0 1.327474 1.361897 0.234347 7 1 0 1.268601 -2.409423 -0.154743 8 1 0 2.897937 -1.047495 -1.541847 9 1 0 2.879593 1.422079 -1.289578 10 1 0 0.113642 -1.355289 1.749128 11 1 0 1.891065 -1.172632 2.087082 12 1 0 -0.153103 0.932271 1.718885 13 1 0 1.530963 1.054380 2.329136 14 1 0 1.115270 2.445302 0.219872 15 6 0 -0.306568 -0.700356 -1.107955 16 6 0 -0.298399 0.703538 -1.090037 17 6 0 -1.435353 1.131109 -0.233404 18 8 0 -2.041369 -0.011709 0.333086 19 1 0 0.021627 -1.352463 -1.919415 20 1 0 0.046357 1.383476 -1.871363 21 6 0 -1.409623 -1.136261 -0.225361 22 8 0 -1.864736 -2.228376 0.072117 23 8 0 -1.927846 2.205157 0.074629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203885 0.8820858 0.6779826 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 470.9119189978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999501 -0.023243 -0.006005 -0.020507 Ang= -3.62 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) = -0.485087042113E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 -0.008399670 0.001573744 0.006468286 2 6 0.002835030 0.006406766 -0.003808203 3 6 0.005452531 0.001822234 0.004048212 4 6 -0.009911160 -0.004722736 0.001154898 5 6 0.003558904 0.005587604 -0.004618104 6 6 0.004292461 -0.006982182 -0.003904976 7 1 0.000181400 -0.000926542 0.001213477 8 1 0.000589059 0.000741016 0.000376165 9 1 0.000943501 -0.002016503 -0.000732022 10 1 0.000988941 -0.000481775 0.000616832 11 1 0.000403125 0.001633495 -0.000723296 12 1 0.001696578 0.000620609 0.000374283 13 1 -0.000474494 -0.000144105 0.001264787 14 1 -0.001433965 0.000235037 0.000830061 15 6 -0.002976731 -0.002103700 0.009279369 16 6 -0.002589040 -0.008453860 -0.005620798 17 6 0.005142081 -0.002734887 -0.002002341 18 8 -0.002053475 -0.001204690 -0.002166262 19 1 -0.002124456 -0.000919371 0.001182410 20 1 -0.000938729 0.001599211 0.003162884 21 6 0.002564977 0.007165855 -0.004661695 22 8 0.002678250 0.002387409 -0.002422037 23 8 -0.000425117 0.000917371 0.000688068 ------------------------------------------------------------------- Cartesian Forces: Max 0.009911160 RMS 0.003605216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011144694 RMS 0.002422325 Search for a saddle point. Step number 31 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22748 -0.00081 0.00753 0.00960 0.01072 Eigenvalues --- 0.01354 0.01816 0.02001 0.02292 0.02312 Eigenvalues --- 0.02773 0.03460 0.03801 0.03988 0.04283 Eigenvalues --- 0.04901 0.05117 0.05529 0.05892 0.06267 Eigenvalues --- 0.06593 0.07691 0.08496 0.09285 0.10098 Eigenvalues --- 0.10710 0.11819 0.12343 0.13801 0.14191 Eigenvalues --- 0.15624 0.15828 0.17879 0.20866 0.22609 Eigenvalues --- 0.24262 0.24755 0.29001 0.30899 0.31951 Eigenvalues --- 0.32221 0.33274 0.33517 0.34219 0.34779 Eigenvalues --- 0.35686 0.36049 0.36469 0.37484 0.38547 Eigenvalues --- 0.39462 0.39729 0.41805 0.47555 0.49709 Eigenvalues --- 0.53510 0.63043 0.69330 0.80320 1.16806 Eigenvalues --- 1.19223 1.83010 3.50861 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 D9 1 0.40546 -0.34355 -0.23428 0.20473 0.19348 D13 R4 D14 D15 R15 1 -0.18874 -0.18435 -0.18314 -0.15496 0.15085 RFO step: Lambda0=2.871950524D-07 Lambda=-3.23527290D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.07775144 RMS(Int)= 0.00322427 Iteration 2 RMS(Cart)= 0.00640620 RMS(Int)= 0.00055269 Iteration 3 RMS(Cart)= 0.00001848 RMS(Int)= 0.00055253 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 0.00345 0.00000 0.00032 0.00038 2.63984 R2 2.61467 0.00854 0.00000 0.04191 0.04211 2.65678 R3 2.07864 0.00039 0.00000 -0.00070 -0.00070 2.07794 R4 2.64232 -0.00489 0.00000 -0.00232 -0.00246 2.63985 R5 2.07650 0.00006 0.00000 0.00089 0.00089 2.07738 R6 2.83498 -0.00552 0.00000 -0.02293 -0.02299 2.81199 R7 2.08528 -0.00102 0.00000 -0.00380 -0.00380 2.08147 R8 2.88430 -0.00232 0.00000 -0.00974 -0.00983 2.87447 R9 2.12175 -0.00022 0.00000 -0.01049 -0.01049 2.11127 R10 2.12322 0.00030 0.00000 0.00898 0.00898 2.13220 R11 2.80381 0.00518 0.00000 0.01471 0.01475 2.81857 R12 2.12739 -0.00025 0.00000 -0.00380 -0.00380 2.12359 R13 2.12584 0.00021 0.00000 0.00290 0.00290 2.12874 R14 2.08642 -0.00052 0.00000 -0.00507 -0.00507 2.08136 R15 5.59577 0.00189 0.00000 0.21947 0.21947 5.81524 R16 2.65324 0.00653 0.00000 0.01865 0.01855 2.67178 R17 2.06268 0.00164 0.00000 0.00211 0.00211 2.06479 R18 2.79380 0.01114 0.00000 0.03790 0.03768 2.83148 R19 2.80883 0.00346 0.00000 -0.00238 -0.00227 2.80657 R20 2.06287 0.00059 0.00000 -0.00079 -0.00079 2.06208 R21 2.66860 0.00193 0.00000 -0.00440 -0.00417 2.66443 R22 2.30749 -0.00121 0.00000 -0.00033 -0.00033 2.30716 R23 2.65611 0.00293 0.00000 0.01002 0.01003 2.66614 R24 2.30542 0.00337 0.00000 0.00325 0.00325 2.30866 A1 2.06274 -0.00120 0.00000 0.00188 0.00161 2.06435 A2 2.07504 0.00307 0.00000 0.04057 0.04076 2.11580 A3 2.12841 -0.00166 0.00000 -0.03912 -0.03911 2.08930 A4 2.05389 0.00063 0.00000 -0.00419 -0.00478 2.04911 A5 2.09930 0.00046 0.00000 -0.00224 -0.00185 2.09745 A6 2.11560 -0.00102 0.00000 0.00639 0.00665 2.12225 A7 2.07492 0.00089 0.00000 -0.02511 -0.02629 2.04863 A8 2.11224 -0.00129 0.00000 -0.00570 -0.00595 2.10630 A9 2.01406 0.00029 0.00000 0.00949 0.00944 2.02351 A10 1.95994 0.00516 0.00000 0.01351 0.01168 1.97162 A11 1.91530 -0.00150 0.00000 0.01334 0.01309 1.92839 A12 1.87349 -0.00370 0.00000 -0.00797 -0.00735 1.86613 A13 1.92656 -0.00016 0.00000 0.02293 0.02295 1.94951 A14 1.89965 0.00054 0.00000 -0.00698 -0.00640 1.89325 A15 1.88668 -0.00060 0.00000 -0.03820 -0.03828 1.84839 A16 1.98546 -0.00272 0.00000 -0.01189 -0.01336 1.97210 A17 1.91628 0.00055 0.00000 0.00857 0.00858 1.92486 A18 1.90680 0.00050 0.00000 -0.00015 0.00036 1.90716 A19 1.91008 0.00153 0.00000 0.02066 0.02135 1.93142 A20 1.89304 0.00064 0.00000 -0.01699 -0.01688 1.87617 A21 1.84693 -0.00036 0.00000 0.00026 0.00017 1.84710 A22 2.10501 -0.00184 0.00000 -0.00013 -0.00105 2.10396 A23 2.11488 -0.00068 0.00000 -0.03249 -0.03226 2.08262 A24 2.00402 0.00268 0.00000 0.02955 0.03015 2.03417 A25 1.29105 0.00543 0.00000 -0.09769 -0.09769 1.19336 A26 1.78034 0.00124 0.00000 0.05990 0.05908 1.83942 A27 2.14419 -0.00029 0.00000 -0.03742 -0.03711 2.10708 A28 1.00589 -0.00039 0.00000 -0.03056 -0.02938 0.97650 A29 2.22070 -0.00036 0.00000 -0.00741 -0.00713 2.21357 A30 1.86663 -0.00094 0.00000 -0.00485 -0.00476 1.86187 A31 2.08518 0.00079 0.00000 0.01057 0.01010 2.09528 A32 1.86558 0.00033 0.00000 0.00873 0.00788 1.87347 A33 2.23383 -0.00258 0.00000 -0.04660 -0.04729 2.18654 A34 2.06565 0.00268 0.00000 0.05583 0.05678 2.12244 A35 1.90356 0.00022 0.00000 -0.00458 -0.00501 1.89855 A36 2.35594 -0.00030 0.00000 -0.00008 0.00001 2.35595 A37 2.02367 0.00009 0.00000 0.00479 0.00491 2.02857 A38 1.87047 0.00327 0.00000 0.02343 0.02279 1.89326 A39 1.91414 -0.00277 0.00000 -0.01816 -0.01957 1.89457 A40 2.32932 0.00422 0.00000 0.03576 0.03557 2.36489 A41 2.03943 -0.00146 0.00000 -0.01617 -0.01630 2.02313 D1 -0.04606 0.00094 0.00000 0.03105 0.03150 -0.01456 D2 2.91625 0.00124 0.00000 0.03150 0.03232 2.94857 D3 -2.99451 -0.00002 0.00000 0.01682 0.01621 -2.97830 D4 -0.03220 0.00028 0.00000 0.01727 0.01703 -0.01517 D5 0.61068 -0.00185 0.00000 -0.04403 -0.04467 0.56601 D6 -2.91273 -0.00077 0.00000 -0.04723 -0.04778 -2.96051 D7 -2.73029 -0.00031 0.00000 -0.01988 -0.02037 -2.75066 D8 0.02949 0.00078 0.00000 -0.02308 -0.02348 0.00601 D9 -0.61357 0.00039 0.00000 -0.06029 -0.05923 -0.67280 D10 2.97129 0.00058 0.00000 -0.00795 -0.00760 2.96369 D11 2.70907 -0.00008 0.00000 -0.05979 -0.05913 2.64995 D12 0.01075 0.00011 0.00000 -0.00746 -0.00750 0.00325 D13 0.68505 0.00001 0.00000 0.10759 0.10757 0.79261 D14 2.83472 0.00230 0.00000 0.15616 0.15605 2.99077 D15 -1.40213 -0.00131 0.00000 0.11336 0.11338 -1.28875 D16 -2.87557 -0.00058 0.00000 0.05496 0.05510 -2.82046 D17 -0.72589 0.00171 0.00000 0.10353 0.10359 -0.62230 D18 1.32044 -0.00189 0.00000 0.06073 0.06091 1.38136 D19 -0.14212 0.00125 0.00000 -0.10798 -0.10806 -0.25018 D20 2.00493 0.00173 0.00000 -0.08299 -0.08326 1.92168 D21 -2.26006 0.00189 0.00000 -0.07797 -0.07800 -2.33806 D22 -2.28546 -0.00033 0.00000 -0.15143 -0.15151 -2.43697 D23 -0.13841 0.00014 0.00000 -0.12645 -0.12671 -0.26511 D24 1.87978 0.00031 0.00000 -0.12142 -0.12145 1.75834 D25 1.92973 0.00017 0.00000 -0.11415 -0.11428 1.81545 D26 -2.20640 0.00065 0.00000 -0.08917 -0.08948 -2.29588 D27 -0.18822 0.00081 0.00000 -0.08414 -0.08422 -0.27243 D28 -0.70069 -0.00845 0.00000 -0.07071 -0.07021 -0.77091 D29 1.46851 -0.00306 0.00000 -0.02852 -0.02889 1.43962 D30 -2.73876 -0.00286 0.00000 -0.04683 -0.04695 -2.78571 D31 -0.48328 0.00049 0.00000 0.08631 0.08543 -0.39785 D32 3.01722 0.00010 0.00000 0.10181 0.10119 3.11841 D33 -2.63372 0.00054 0.00000 0.06794 0.06760 -2.56612 D34 0.86678 0.00015 0.00000 0.08343 0.08337 0.95014 D35 1.64231 -0.00020 0.00000 0.06588 0.06547 1.70777 D36 -1.14038 -0.00060 0.00000 0.08138 0.08123 -1.05915 D37 -1.14439 -0.00433 0.00000 0.06282 0.06236 -1.08203 D38 1.48927 -0.00341 0.00000 0.09071 0.09001 1.57929 D39 -2.93505 -0.00244 0.00000 0.10697 0.10812 -2.82693 D40 -1.07612 0.00107 0.00000 -0.01636 -0.01620 -1.09232 D41 2.58739 -0.00083 0.00000 -0.07366 -0.07236 2.51502 D42 2.60439 0.00003 0.00000 -0.03523 -0.03591 2.56847 D43 -0.01529 -0.00187 0.00000 -0.09254 -0.09208 -0.10737 D44 -0.03743 0.00088 0.00000 -0.03501 -0.03538 -0.07281 D45 -2.65711 -0.00101 0.00000 -0.09231 -0.09154 -2.74865 D46 1.61810 0.00178 0.00000 0.13865 0.13866 1.75676 D47 -1.55107 0.00149 0.00000 0.20567 0.20626 -1.34482 D48 -0.01703 -0.00019 0.00000 0.07107 0.07067 0.05364 D49 3.09699 -0.00048 0.00000 0.13810 0.13826 -3.04794 D50 -2.70498 0.00092 0.00000 0.07693 0.07663 -2.62834 D51 0.40904 0.00063 0.00000 0.14396 0.14423 0.55327 D52 0.08012 -0.00124 0.00000 -0.01129 -0.01111 0.06901 D53 -3.06896 0.00001 0.00000 0.01352 0.01335 -3.05560 D54 2.75889 -0.00132 0.00000 0.00524 0.00670 2.76559 D55 -0.39018 -0.00008 0.00000 0.03005 0.03117 -0.35902 D56 -0.08995 0.00091 0.00000 0.05414 0.05511 -0.03485 D57 3.05752 -0.00007 0.00000 0.03464 0.03583 3.09335 D58 0.06689 -0.00050 0.00000 -0.07693 -0.07745 -0.01056 D59 -3.05227 -0.00037 0.00000 -0.13239 -0.13107 3.09985 Item Value Threshold Converged? Maximum Force 0.011145 0.000450 NO RMS Force 0.002422 0.000300 NO Maximum Displacement 0.428481 0.001800 NO RMS Displacement 0.080648 0.001200 NO Predicted change in Energy=-2.083047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316913 -0.842629 2.318528 2 6 0 -0.578099 0.523697 2.446509 3 6 0 -0.029608 1.375993 1.485145 4 6 0 1.343261 1.067814 1.000867 5 6 0 1.542717 -0.405697 0.680343 6 6 0 0.460346 -1.272975 1.228921 7 1 0 -0.332727 2.433655 1.433165 8 1 0 -1.324230 0.878063 3.171893 9 1 0 -0.836119 -1.583280 2.943812 10 1 0 1.606796 1.718889 0.132039 11 1 0 2.055200 1.353287 1.828355 12 1 0 1.644704 -0.552772 -0.429067 13 1 0 2.515895 -0.755019 1.127395 14 1 0 0.534834 -2.350127 1.011457 15 6 0 -1.247080 0.595104 -0.117400 16 6 0 -1.093341 -0.808964 -0.180000 17 6 0 -0.313837 -1.114691 -1.406637 18 8 0 0.069162 0.098179 -2.015101 19 1 0 -2.100382 1.143040 0.289419 20 1 0 -1.775354 -1.537921 0.260699 21 6 0 -0.466601 1.164616 -1.262638 22 8 0 -0.177684 2.287598 -1.647306 23 8 0 0.033150 -2.137292 -1.976268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396941 0.000000 3 C 2.387332 1.396951 0.000000 4 C 2.853454 2.465272 1.488042 0.000000 5 C 2.516502 2.912211 2.508851 1.521103 0.000000 6 C 1.405907 2.406017 2.706055 2.512138 1.491520 7 H 3.393841 2.176008 1.101468 2.204845 3.485105 8 H 2.168801 1.099304 2.183826 3.444541 4.009394 9 H 1.099599 2.180191 3.396390 3.943733 3.488388 10 H 3.878501 3.399856 2.150882 1.117234 2.195133 11 H 3.269440 2.829240 2.112992 1.128312 2.162082 12 H 3.388398 3.790590 3.191812 2.182173 1.123754 13 H 3.074293 3.598329 3.338979 2.171128 1.126479 14 H 2.169437 3.399538 3.798282 3.512262 2.215010 15 C 2.977589 2.650710 2.158744 2.860742 3.069359 16 C 2.616604 2.989984 2.945890 3.294506 2.802073 17 C 3.735088 4.195340 3.827100 3.647654 2.881831 18 O 4.451351 4.528353 3.727504 3.414614 3.112985 19 H 3.352750 2.711820 2.402526 3.517172 3.977886 20 H 2.616322 3.234417 3.610788 4.130794 3.530952 21 C 4.108064 3.765764 2.790333 2.899729 3.205997 22 O 5.054261 4.475601 3.265762 3.288460 3.953678 23 O 4.499330 5.197638 4.932391 4.566445 3.512092 6 7 8 9 10 6 C 0.000000 7 H 3.796022 0.000000 8 H 3.403941 2.534979 0.000000 9 H 2.172087 4.321021 2.519619 0.000000 10 H 3.386553 2.442452 4.305649 4.977773 0.000000 11 H 3.130516 2.650578 3.667625 4.269355 1.792267 12 H 2.161092 4.036941 4.881472 4.311931 2.340239 13 H 2.122231 4.286699 4.646879 3.901459 2.817342 14 H 1.101406 4.880069 4.306369 2.490294 4.298763 15 C 2.866636 2.573045 3.302342 3.779585 3.077291 16 C 2.148094 3.700731 3.759595 3.228611 3.711892 17 C 2.751469 4.544843 5.094595 4.406673 3.753069 18 O 3.543553 4.184078 5.427216 5.313912 3.098584 19 H 3.643779 2.469503 2.996879 4.009611 3.754935 20 H 2.450716 4.385118 3.809927 2.843117 4.697052 21 C 3.606792 2.982573 4.525782 5.038025 2.559554 22 O 4.621411 3.087827 5.150343 6.041159 2.583382 23 O 3.347055 5.714163 6.118693 5.026902 4.668130 11 12 13 14 15 11 H 0.000000 12 H 2.982871 0.000000 13 H 2.269040 1.795118 0.000000 14 H 4.085843 2.556835 2.546058 0.000000 15 C 3.907154 3.126847 4.187162 3.622695 0.000000 16 C 4.315336 2.761261 3.839111 2.538839 1.413846 17 C 4.708336 2.259929 3.815502 2.844947 2.335910 18 O 4.504642 2.328428 4.073049 3.920600 2.362350 19 H 4.436371 4.173449 5.061111 4.434853 1.092639 20 H 5.048739 3.625341 4.447349 2.561305 2.229759 21 C 3.993660 2.846379 4.276978 4.304393 1.498353 22 O 4.235437 3.587883 4.920554 5.393069 2.519674 23 O 5.545086 2.738912 4.208018 3.037019 3.544061 16 17 18 19 20 16 C 0.000000 17 C 1.485172 0.000000 18 O 2.354128 1.409954 0.000000 19 H 2.246065 3.341512 3.333088 0.000000 20 H 1.091208 2.257247 3.355343 2.700744 0.000000 21 C 2.336648 2.288954 1.410862 2.253572 3.367060 22 O 3.546845 3.413507 2.233777 2.959339 4.563729 23 O 2.502002 1.220898 2.236098 4.521712 2.938359 21 22 23 21 C 0.000000 22 O 1.221692 0.000000 23 O 3.414910 4.442107 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.150523 1.096039 -0.486510 2 6 0 2.394612 -0.259967 -0.716968 3 6 0 1.565925 -1.181171 -0.071885 4 6 0 1.155438 -0.871723 1.324544 5 6 0 0.705065 0.569910 1.505128 6 6 0 1.083452 1.446403 0.359171 7 1 0 1.597576 -2.249216 -0.339298 8 1 0 3.094972 -0.569055 -1.505909 9 1 0 2.659003 1.874579 -1.073402 10 1 0 0.377583 -1.594180 1.672695 11 1 0 2.057299 -1.049214 1.978937 12 1 0 -0.402984 0.611995 1.687551 13 1 0 1.185288 0.996298 2.430620 14 1 0 0.765700 2.499291 0.418812 15 6 0 -0.191554 -0.604759 -1.185075 16 6 0 -0.382419 0.791228 -1.067810 17 6 0 -1.572872 1.004401 -0.205769 18 8 0 -2.027565 -0.247133 0.257792 19 1 0 0.204131 -1.141263 -2.050787 20 1 0 -0.067891 1.534249 -1.802472 21 6 0 -1.213871 -1.254138 -0.302897 22 8 0 -1.462364 -2.397930 0.047134 23 8 0 -2.214630 1.978710 0.154035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2271187 0.8987076 0.6870504 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 472.1893650775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997461 -0.033435 0.008791 -0.062264 Ang= -8.17 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) = -0.474381693435E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 0.004710324 0.001545638 -0.004207421 2 6 -0.004195218 -0.009861164 -0.000013941 3 6 -0.000627699 0.000854001 0.000635282 4 6 0.002741182 -0.001131835 0.001723295 5 6 0.001987193 -0.001551741 0.003967042 6 6 -0.008561214 0.003355959 0.002540896 7 1 -0.001257459 -0.000087801 -0.000992005 8 1 0.000424680 0.000716186 -0.000269378 9 1 0.000391211 0.001194131 0.000909736 10 1 0.000096116 -0.000598833 -0.004815554 11 1 -0.000158067 0.000517394 -0.000134155 12 1 0.002572228 0.000157033 0.001189510 13 1 -0.000074693 0.000752719 0.000247562 14 1 0.001326076 -0.000430965 -0.000736550 15 6 0.008350683 0.009563916 -0.002653020 16 6 0.002792333 0.001650959 0.005112803 17 6 -0.004320927 0.000942206 -0.002416779 18 8 -0.000207581 0.001127717 -0.003020102 19 1 -0.000454715 -0.001518854 -0.000241297 20 1 -0.000987242 -0.001098295 -0.001539066 21 6 -0.002322425 -0.003976368 0.003272874 22 8 -0.002749659 -0.003054170 0.000621385 23 8 0.000524873 0.000932167 0.000818882 ------------------------------------------------------------------- Cartesian Forces: Max 0.009861164 RMS 0.003005254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011717533 RMS 0.002515950 Search for a saddle point. Step number 32 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 22 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21670 -0.00830 0.00344 0.00757 0.01025 Eigenvalues --- 0.01399 0.01735 0.01982 0.02260 0.02321 Eigenvalues --- 0.02653 0.03198 0.03934 0.04007 0.04299 Eigenvalues --- 0.04826 0.05169 0.05510 0.06231 0.06396 Eigenvalues --- 0.06650 0.07697 0.08502 0.09304 0.10325 Eigenvalues --- 0.10866 0.11957 0.12381 0.13957 0.14399 Eigenvalues --- 0.15707 0.15932 0.17865 0.20878 0.22716 Eigenvalues --- 0.24168 0.24738 0.29027 0.30883 0.31949 Eigenvalues --- 0.32233 0.33283 0.33581 0.34217 0.34717 Eigenvalues --- 0.35702 0.36099 0.36467 0.37486 0.38564 Eigenvalues --- 0.39420 0.39944 0.42113 0.47613 0.49846 Eigenvalues --- 0.53740 0.63008 0.69241 0.80235 1.16807 Eigenvalues --- 1.19231 1.81920 3.50571 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 R15 1 -0.38318 0.34115 0.22298 -0.22084 -0.20455 D13 D9 R4 D14 D15 1 0.19182 -0.18750 0.18322 0.17345 0.15656 RFO step: Lambda0=1.530792606D-05 Lambda=-9.56059543D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.08682406 RMS(Int)= 0.00320364 Iteration 2 RMS(Cart)= 0.00911981 RMS(Int)= 0.00048869 Iteration 3 RMS(Cart)= 0.00002992 RMS(Int)= 0.00048827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63984 -0.00481 0.00000 -0.00964 -0.00966 2.63018 R2 2.65678 -0.00583 0.00000 -0.00145 -0.00149 2.65529 R3 2.07794 -0.00047 0.00000 0.00021 0.00021 2.07815 R4 2.63985 0.00365 0.00000 0.00244 0.00247 2.64233 R5 2.07738 -0.00024 0.00000 -0.00117 -0.00117 2.07621 R6 2.81199 0.00395 0.00000 -0.01414 -0.01412 2.79787 R7 2.08147 0.00031 0.00000 0.00044 0.00044 2.08191 R8 2.87447 -0.00060 0.00000 0.00130 0.00132 2.87579 R9 2.11127 0.00626 0.00000 0.01345 0.01345 2.12472 R10 2.13220 -0.00007 0.00000 0.00636 0.00636 2.13856 R11 2.81857 0.00090 0.00000 0.01174 0.01172 2.83029 R12 2.12359 -0.00096 0.00000 -0.00592 -0.00592 2.11766 R13 2.12874 -0.00020 0.00000 0.00193 0.00193 2.13067 R14 2.08136 0.00066 0.00000 0.00110 0.00110 2.08246 R15 5.81524 -0.00224 0.00000 0.22369 0.22369 6.03892 R16 2.67178 -0.00106 0.00000 -0.00328 -0.00349 2.66830 R17 2.06479 -0.00050 0.00000 0.00106 0.00106 2.06584 R18 2.83148 -0.00611 0.00000 -0.01882 -0.01898 2.81250 R19 2.80657 0.00039 0.00000 0.00872 0.00876 2.81533 R20 2.06208 0.00073 0.00000 0.00066 0.00066 2.06274 R21 2.66443 -0.00077 0.00000 0.00091 0.00113 2.66556 R22 2.30716 -0.00101 0.00000 -0.00014 -0.00014 2.30703 R23 2.66614 -0.00125 0.00000 -0.00802 -0.00791 2.65823 R24 2.30866 -0.00365 0.00000 -0.00212 -0.00212 2.30655 A1 2.06435 0.00086 0.00000 -0.00414 -0.00449 2.05987 A2 2.11580 -0.00161 0.00000 -0.00991 -0.01003 2.10577 A3 2.08930 0.00072 0.00000 0.00770 0.00743 2.09673 A4 2.04911 0.00032 0.00000 -0.00007 -0.00024 2.04887 A5 2.09745 0.00061 0.00000 0.00692 0.00681 2.10426 A6 2.12225 -0.00083 0.00000 -0.00193 -0.00204 2.12021 A7 2.04863 0.00003 0.00000 -0.01623 -0.01673 2.03190 A8 2.10630 0.00022 0.00000 -0.00351 -0.00334 2.10295 A9 2.02351 0.00049 0.00000 0.01768 0.01792 2.04142 A10 1.97162 -0.00283 0.00000 -0.00222 -0.00253 1.96909 A11 1.92839 0.00036 0.00000 0.08469 0.08521 2.01359 A12 1.86613 0.00295 0.00000 -0.00156 -0.00111 1.86502 A13 1.94951 0.00117 0.00000 -0.03125 -0.03254 1.91697 A14 1.89325 -0.00211 0.00000 -0.00942 -0.01016 1.88309 A15 1.84839 0.00073 0.00000 -0.04413 -0.04502 1.80337 A16 1.97210 0.00119 0.00000 -0.00304 -0.00331 1.96880 A17 1.92486 -0.00049 0.00000 0.00104 0.00099 1.92585 A18 1.90716 -0.00092 0.00000 -0.00143 -0.00150 1.90566 A19 1.93142 -0.00017 0.00000 0.02301 0.02293 1.95435 A20 1.87617 0.00070 0.00000 -0.01811 -0.01794 1.85823 A21 1.84710 -0.00040 0.00000 -0.00226 -0.00218 1.84492 A22 2.10396 0.00098 0.00000 -0.02071 -0.02149 2.08247 A23 2.08262 0.00074 0.00000 0.00248 0.00134 2.08396 A24 2.03417 -0.00200 0.00000 -0.00737 -0.00824 2.02594 A25 1.19336 -0.00604 0.00000 -0.08074 -0.08074 1.11262 A26 1.83942 -0.00008 0.00000 -0.07377 -0.07468 1.76474 A27 2.10708 -0.00150 0.00000 0.07941 0.08033 2.18741 A28 0.97650 0.00676 0.00000 0.03300 0.03418 1.01068 A29 2.21357 -0.00040 0.00000 -0.01100 -0.01065 2.20292 A30 1.86187 -0.00010 0.00000 0.00624 0.00675 1.86862 A31 2.09528 -0.00078 0.00000 -0.01031 -0.01155 2.08372 A32 1.87347 -0.00123 0.00000 -0.01506 -0.01570 1.85777 A33 2.18654 0.00200 0.00000 0.05102 0.05135 2.23789 A34 2.12244 -0.00178 0.00000 -0.02972 -0.02943 2.09301 A35 1.89855 0.00106 0.00000 0.01434 0.01388 1.91243 A36 2.35595 -0.00033 0.00000 -0.00706 -0.00721 2.34874 A37 2.02857 -0.00073 0.00000 -0.00671 -0.00686 2.02171 A38 1.89326 -0.00304 0.00000 -0.01738 -0.01759 1.87567 A39 1.89457 0.00334 0.00000 0.01445 0.01384 1.90841 A40 2.36489 -0.00244 0.00000 -0.02074 -0.02058 2.34431 A41 2.02313 -0.00085 0.00000 0.00547 0.00562 2.02875 D1 -0.01456 -0.00110 0.00000 0.00127 0.00102 -0.01355 D2 2.94857 -0.00050 0.00000 0.03128 0.03137 2.97994 D3 -2.97830 -0.00101 0.00000 0.04118 0.04070 -2.93760 D4 -0.01517 -0.00042 0.00000 0.07120 0.07105 0.05588 D5 0.56601 0.00108 0.00000 0.04744 0.04726 0.61327 D6 -2.96051 -0.00017 0.00000 -0.02978 -0.02985 -2.99036 D7 -2.75066 0.00074 0.00000 0.00632 0.00597 -2.74469 D8 0.00601 -0.00050 0.00000 -0.07090 -0.07115 -0.06514 D9 -0.67280 0.00097 0.00000 -0.04121 -0.04112 -0.71392 D10 2.96369 -0.00080 0.00000 -0.04150 -0.04133 2.92236 D11 2.64995 0.00021 0.00000 -0.07264 -0.07272 2.57722 D12 0.00325 -0.00156 0.00000 -0.07294 -0.07294 -0.06968 D13 0.79261 -0.00218 0.00000 0.02654 0.02625 0.81887 D14 2.99077 -0.00252 0.00000 0.05052 0.05109 3.04187 D15 -1.28875 0.00016 0.00000 0.04049 0.04094 -1.24781 D16 -2.82046 -0.00056 0.00000 0.02137 0.02087 -2.79960 D17 -0.62230 -0.00090 0.00000 0.04535 0.04571 -0.57660 D18 1.38136 0.00177 0.00000 0.03532 0.03555 1.41691 D19 -0.25018 0.00078 0.00000 0.01838 0.01844 -0.23174 D20 1.92168 0.00106 0.00000 0.04716 0.04701 1.96869 D21 -2.33806 -0.00023 0.00000 0.04419 0.04407 -2.29399 D22 -2.43697 0.00160 0.00000 -0.06845 -0.06783 -2.50479 D23 -0.26511 0.00188 0.00000 -0.03967 -0.03926 -0.30437 D24 1.75834 0.00059 0.00000 -0.04264 -0.04220 1.71613 D25 1.81545 0.00133 0.00000 0.00885 0.00891 1.82436 D26 -2.29588 0.00161 0.00000 0.03763 0.03748 -2.25841 D27 -0.27243 0.00032 0.00000 0.03466 0.03453 -0.23790 D28 -0.77091 0.01172 0.00000 0.06370 0.06326 -0.70765 D29 1.43962 0.00915 0.00000 0.10251 0.10168 1.54130 D30 -2.78571 0.00767 0.00000 0.04800 0.04927 -2.73644 D31 -0.39785 -0.00068 0.00000 -0.05685 -0.05667 -0.45452 D32 3.11841 -0.00003 0.00000 0.01611 0.01578 3.13420 D33 -2.56612 -0.00079 0.00000 -0.07366 -0.07343 -2.63955 D34 0.95014 -0.00014 0.00000 -0.00070 -0.00098 0.94916 D35 1.70777 -0.00063 0.00000 -0.07283 -0.07246 1.63532 D36 -1.05915 0.00003 0.00000 0.00013 -0.00001 -1.05915 D37 -1.08203 -0.00071 0.00000 -0.09302 -0.09329 -1.17532 D38 1.57929 -0.00428 0.00000 -0.11200 -0.11362 1.46567 D39 -2.82693 -0.00173 0.00000 -0.15297 -0.15108 -2.97801 D40 -1.09232 -0.00672 0.00000 0.00257 0.00375 -1.08856 D41 2.51502 -0.00390 0.00000 0.00071 0.00173 2.51676 D42 2.56847 -0.00247 0.00000 -0.00830 -0.00868 2.55979 D43 -0.10737 0.00036 0.00000 -0.01016 -0.01070 -0.11808 D44 -0.07281 0.00037 0.00000 0.02473 0.02441 -0.04840 D45 -2.74865 0.00319 0.00000 0.02287 0.02239 -2.72626 D46 1.75676 0.00125 0.00000 -0.08088 -0.08017 1.67659 D47 -1.34482 -0.00057 0.00000 -0.05333 -0.05284 -1.39765 D48 0.05364 -0.00015 0.00000 0.00653 0.00667 0.06030 D49 -3.04794 -0.00197 0.00000 0.03407 0.03400 -3.01394 D50 -2.62834 0.00234 0.00000 0.03756 0.03726 -2.59108 D51 0.55327 0.00052 0.00000 0.06510 0.06459 0.61786 D52 0.06901 -0.00033 0.00000 -0.04705 -0.04697 0.02204 D53 -3.05560 -0.00001 0.00000 -0.09240 -0.09234 3.13525 D54 2.76559 -0.00181 0.00000 -0.01935 -0.01941 2.74618 D55 -0.35902 -0.00149 0.00000 -0.06470 -0.06478 -0.42380 D56 -0.03485 0.00017 0.00000 0.05059 0.05040 0.01555 D57 3.09335 -0.00008 0.00000 0.08629 0.08626 -3.10357 D58 -0.01056 -0.00001 0.00000 -0.03565 -0.03545 -0.04601 D59 3.09985 0.00134 0.00000 -0.05785 -0.05797 3.04188 Item Value Threshold Converged? Maximum Force 0.011718 0.000450 NO RMS Force 0.002516 0.000300 NO Maximum Displacement 0.322572 0.001800 NO RMS Displacement 0.091312 0.001200 NO Predicted change in Energy=-4.063734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306092 -0.836948 2.333419 2 6 0 -0.571557 0.528027 2.393132 3 6 0 -0.026634 1.333900 1.388764 4 6 0 1.360766 1.023554 0.975377 5 6 0 1.586652 -0.462048 0.734870 6 6 0 0.472987 -1.311802 1.264820 7 1 0 -0.364518 2.374876 1.262468 8 1 0 -1.295927 0.925153 3.117484 9 1 0 -0.854753 -1.543329 2.973235 10 1 0 1.746293 1.614661 0.100088 11 1 0 2.035963 1.344872 1.824820 12 1 0 1.781328 -0.655625 -0.351600 13 1 0 2.521476 -0.786933 1.275069 14 1 0 0.578133 -2.398186 1.112858 15 6 0 -1.282075 0.612987 -0.094542 16 6 0 -1.101055 -0.784187 -0.188807 17 6 0 -0.339588 -1.026862 -1.446107 18 8 0 -0.050062 0.205368 -2.068556 19 1 0 -2.146176 1.124672 0.337418 20 1 0 -1.723807 -1.575779 0.231971 21 6 0 -0.575349 1.224083 -1.253062 22 8 0 -0.320061 2.369510 -1.588651 23 8 0 0.088144 -2.021398 -2.010339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391831 0.000000 3 C 2.383915 1.398259 0.000000 4 C 2.843266 2.447336 1.480569 0.000000 5 C 2.505672 2.896196 2.501140 1.521802 0.000000 6 C 1.405117 2.397735 2.695315 2.515117 1.497724 7 H 3.386172 2.175343 1.101701 2.210226 3.483326 8 H 2.167840 1.098684 2.183266 3.414136 3.988789 9 H 1.099712 2.169616 3.387444 3.935588 3.484236 10 H 3.900056 3.436750 2.209702 1.124352 2.177419 11 H 3.241024 2.790946 2.108216 1.131676 2.157507 12 H 3.405808 3.804031 3.202469 2.181142 1.120619 13 H 3.019562 3.542039 3.317187 2.171388 1.127502 14 H 2.170044 3.394645 3.790822 3.512794 2.215539 15 C 2.991630 2.588547 2.072690 2.880608 3.173833 16 C 2.645066 2.944263 2.851211 3.268611 2.860196 17 C 3.784443 4.148644 3.702382 3.599860 2.964131 18 O 4.530934 4.503635 3.636922 3.453316 3.314132 19 H 3.349311 2.657325 2.375198 3.565931 4.075495 20 H 2.640430 3.228668 3.561572 4.101680 3.528802 21 C 4.145262 3.712040 2.700443 2.958833 3.386615 22 O 5.065985 4.394191 3.166006 3.348286 4.129410 23 O 4.519577 5.130822 4.777563 4.450371 3.494749 6 7 8 9 10 6 C 0.000000 7 H 3.780610 0.000000 8 H 3.400792 2.531858 0.000000 9 H 2.176047 4.303415 2.511742 0.000000 10 H 3.397366 2.526771 4.339954 4.999331 0.000000 11 H 3.132796 2.671976 3.598422 4.244620 1.769575 12 H 2.180628 4.048926 4.899276 4.334913 2.315048 13 H 2.114687 4.280906 4.571466 3.854196 2.783728 14 H 1.101988 4.867555 4.309897 2.498989 4.300377 15 C 2.938183 2.405751 3.227189 3.774063 3.195660 16 C 2.206586 3.553640 3.727114 3.261207 3.734344 17 C 2.844397 4.348427 5.054831 4.479142 3.703953 18 O 3.699566 3.987652 5.381941 5.396770 3.148971 19 H 3.695470 2.364960 2.914018 3.966552 3.930360 20 H 2.441796 4.303169 3.842386 2.875906 4.715707 21 C 3.724171 2.774286 4.439625 5.059468 2.715435 22 O 4.724752 2.851471 5.018585 6.033822 2.773348 23 O 3.373173 5.499399 6.073911 5.094469 4.519324 11 12 13 14 15 11 H 0.000000 12 H 2.967092 0.000000 13 H 2.254450 1.791958 0.000000 14 H 4.079540 2.574652 2.529631 0.000000 15 C 3.902433 3.325642 4.278155 3.739699 0.000000 16 C 4.292840 2.889838 3.907131 2.668145 1.412001 17 C 4.686933 2.415378 3.955762 3.044838 2.324675 18 O 4.561617 2.653910 4.333278 4.158668 2.362360 19 H 4.444226 4.366863 5.130341 4.520364 1.093198 20 H 5.020284 3.670587 4.442158 2.598315 2.256642 21 C 4.038181 3.146405 4.475037 4.477603 1.488311 22 O 4.272297 3.885560 5.122339 5.553002 2.498641 23 O 5.462072 2.735621 4.270704 3.183774 3.533803 16 17 18 19 20 16 C 0.000000 17 C 1.489808 0.000000 18 O 2.370077 1.410553 0.000000 19 H 2.238958 3.327735 3.320772 0.000000 20 H 1.091555 2.243505 3.356536 2.735315 0.000000 21 C 2.332842 2.271476 1.406676 2.237634 3.370980 22 O 3.537700 3.399418 2.233096 2.931563 4.566232 23 O 2.502572 1.220826 2.231811 4.516847 2.917139 21 22 23 21 C 0.000000 22 O 1.220572 0.000000 23 O 3.398064 4.429958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.261847 0.835315 -0.603051 2 6 0 2.282748 -0.550542 -0.730167 3 6 0 1.340830 -1.278133 0.003678 4 6 0 1.087782 -0.819735 1.388569 5 6 0 0.883553 0.685272 1.484097 6 6 0 1.290490 1.406660 0.236227 7 1 0 1.170820 -2.345847 -0.208047 8 1 0 2.918674 -1.032800 -1.485238 9 1 0 2.840476 1.470103 -1.289781 10 1 0 0.257588 -1.352393 1.928218 11 1 0 2.005608 -1.085260 1.995020 12 1 0 -0.172947 0.917237 1.776991 13 1 0 1.527328 1.094613 2.314311 14 1 0 1.158165 2.500646 0.244089 15 6 0 -0.269453 -0.663353 -1.147444 16 6 0 -0.333964 0.746483 -1.103301 17 6 0 -1.496270 1.088487 -0.236350 18 8 0 -2.090060 -0.096188 0.246995 19 1 0 0.059524 -1.268643 -1.996255 20 1 0 0.019238 1.462343 -1.847804 21 6 0 -1.345150 -1.177865 -0.256813 22 8 0 -1.657194 -2.284860 0.151825 23 8 0 -2.002616 2.131606 0.145659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191893 0.8939782 0.6874449 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4546937384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998391 0.031449 -0.010512 0.046002 Ang= 6.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.459980367488E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 -0.001504654 0.000606750 -0.004934847 2 6 -0.005135658 -0.010935910 0.010309791 3 6 -0.006292133 0.009999698 -0.008107023 4 6 0.016612504 -0.002711603 -0.001939403 5 6 -0.002464468 -0.005117767 0.005463565 6 6 -0.002174337 0.007402142 -0.002282187 7 1 0.002677346 0.003374387 0.002559871 8 1 -0.000887784 0.000538902 -0.000702479 9 1 0.001875809 0.000343514 0.001587084 10 1 -0.009072725 -0.000309929 -0.002067665 11 1 -0.001874209 0.000295412 0.000813903 12 1 -0.002399587 -0.001529090 -0.001344483 13 1 0.000298616 0.000985117 -0.000361946 14 1 -0.002185680 0.000998681 -0.003843729 15 6 0.005216953 0.007349457 0.007642219 16 6 0.012388488 -0.010806333 -0.000492332 17 6 0.000152897 -0.002847976 0.002053193 18 8 -0.000452400 -0.000638512 0.001826902 19 1 -0.002501264 -0.001376131 -0.000174436 20 1 -0.002278089 0.002299430 -0.000711882 21 6 0.002588102 0.001296296 -0.002295087 22 8 -0.001984324 0.001362408 -0.002092630 23 8 -0.000603404 -0.000578944 -0.000906399 ------------------------------------------------------------------- Cartesian Forces: Max 0.016612504 RMS 0.004700981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054928032 RMS 0.006573965 Search for a saddle point. Step number 33 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22259 0.00145 0.00565 0.00790 0.01040 Eigenvalues --- 0.01432 0.01739 0.02004 0.02266 0.02523 Eigenvalues --- 0.02735 0.03244 0.03979 0.04025 0.04295 Eigenvalues --- 0.04828 0.05195 0.05527 0.06256 0.06525 Eigenvalues --- 0.06780 0.08009 0.08552 0.09369 0.10508 Eigenvalues --- 0.10930 0.11910 0.12296 0.13902 0.15016 Eigenvalues --- 0.15722 0.16150 0.17867 0.20933 0.22674 Eigenvalues --- 0.24098 0.24973 0.29062 0.30892 0.32046 Eigenvalues --- 0.32244 0.33311 0.33616 0.34228 0.34768 Eigenvalues --- 0.35718 0.36143 0.36498 0.37506 0.38628 Eigenvalues --- 0.39606 0.39917 0.42295 0.47606 0.49862 Eigenvalues --- 0.55018 0.63031 0.69310 0.80969 1.16812 Eigenvalues --- 1.19283 1.82013 3.50933 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D42 D9 1 -0.41491 0.33497 0.21949 -0.21537 -0.20175 D13 D14 R4 D15 D37 1 0.19858 0.19146 0.17999 0.16982 -0.16350 RFO step: Lambda0=3.619225455D-03 Lambda=-8.83565994D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04734296 RMS(Int)= 0.00148290 Iteration 2 RMS(Cart)= 0.00314146 RMS(Int)= 0.00028729 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00028727 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63018 -0.00344 0.00000 0.01066 0.01080 2.64098 R2 2.65529 -0.00090 0.00000 -0.01782 -0.01755 2.63773 R3 2.07815 -0.00023 0.00000 0.00026 0.00026 2.07842 R4 2.64233 0.01049 0.00000 -0.00272 -0.00286 2.63946 R5 2.07621 0.00032 0.00000 0.00059 0.00059 2.07681 R6 2.79787 0.00945 0.00000 0.02051 0.02012 2.81799 R7 2.08191 0.00207 0.00000 0.00047 0.00047 2.08238 R8 2.87579 -0.00078 0.00000 -0.00022 -0.00035 2.87544 R9 2.12472 -0.00322 0.00000 0.00095 0.00095 2.12567 R10 2.13856 -0.00042 0.00000 -0.00572 -0.00572 2.13284 R11 2.83029 -0.00140 0.00000 -0.01426 -0.01399 2.81630 R12 2.11766 0.00115 0.00000 0.00623 0.00623 2.12389 R13 2.13067 -0.00021 0.00000 -0.00272 -0.00272 2.12795 R14 2.08246 -0.00066 0.00000 -0.00040 -0.00040 2.08205 R15 6.03892 -0.01093 0.00000 -0.19712 -0.19712 5.84180 R16 2.66830 0.01061 0.00000 -0.00415 -0.00416 2.66413 R17 2.06584 0.00126 0.00000 -0.00020 -0.00020 2.06565 R18 2.81250 0.00353 0.00000 0.00472 0.00474 2.81724 R19 2.81533 -0.00263 0.00000 -0.00743 -0.00746 2.80787 R20 2.06274 -0.00064 0.00000 -0.00039 -0.00039 2.06235 R21 2.66556 0.00116 0.00000 0.00059 0.00058 2.66614 R22 2.30703 0.00068 0.00000 -0.00047 -0.00047 2.30656 R23 2.65823 0.00197 0.00000 0.00521 0.00524 2.66347 R24 2.30655 0.00144 0.00000 -0.00039 -0.00039 2.30615 A1 2.05987 0.00091 0.00000 0.00643 0.00632 2.06619 A2 2.10577 -0.00098 0.00000 -0.01203 -0.01208 2.09369 A3 2.09673 0.00018 0.00000 0.00894 0.00896 2.10569 A4 2.04887 -0.00462 0.00000 0.00609 0.00560 2.05448 A5 2.10426 0.00291 0.00000 -0.00057 -0.00031 2.10394 A6 2.12021 0.00144 0.00000 -0.00655 -0.00634 2.11387 A7 2.03190 0.00095 0.00000 0.02418 0.02273 2.05463 A8 2.10295 0.00183 0.00000 0.01077 0.01085 2.11380 A9 2.04142 -0.00280 0.00000 -0.01179 -0.01182 2.02960 A10 1.96909 -0.00178 0.00000 0.00737 0.00655 1.97564 A11 2.01359 -0.00766 0.00000 -0.06047 -0.05993 1.95367 A12 1.86502 -0.00256 0.00000 -0.01376 -0.01337 1.85165 A13 1.91697 0.00198 0.00000 0.02183 0.02159 1.93855 A14 1.88309 0.00616 0.00000 0.01106 0.01074 1.89383 A15 1.80337 0.00536 0.00000 0.03987 0.03898 1.84235 A16 1.96880 -0.00201 0.00000 0.01031 0.00982 1.97862 A17 1.92585 0.00067 0.00000 -0.00481 -0.00467 1.92118 A18 1.90566 0.00109 0.00000 -0.00027 -0.00057 1.90509 A19 1.95435 -0.00339 0.00000 -0.02802 -0.02796 1.92639 A20 1.85823 0.00386 0.00000 0.02339 0.02351 1.88174 A21 1.84492 0.00016 0.00000 0.00045 0.00057 1.84549 A22 2.08247 0.00545 0.00000 0.01292 0.01238 2.09485 A23 2.08396 -0.00131 0.00000 0.01864 0.01802 2.10198 A24 2.02594 -0.00367 0.00000 -0.00435 -0.00529 2.02064 A25 1.11262 -0.05493 0.00000 0.08874 0.08874 1.20136 A26 1.76474 -0.00720 0.00000 0.01131 0.01129 1.77603 A27 2.18741 0.00454 0.00000 -0.00325 -0.00325 2.18416 A28 1.01068 0.00425 0.00000 -0.00641 -0.00636 1.00432 A29 2.20292 0.00050 0.00000 -0.01804 -0.01816 2.18476 A30 1.86862 -0.00335 0.00000 -0.00143 -0.00138 1.86724 A31 2.08372 0.00271 0.00000 0.02568 0.02570 2.10943 A32 1.85777 0.00254 0.00000 0.01171 0.01169 1.86945 A33 2.23789 -0.00356 0.00000 -0.02820 -0.02817 2.20972 A34 2.09301 0.00027 0.00000 0.01167 0.01163 2.10464 A35 1.91243 -0.00191 0.00000 -0.01103 -0.01107 1.90135 A36 2.34874 0.00107 0.00000 0.00680 0.00676 2.35550 A37 2.02171 0.00087 0.00000 0.00463 0.00459 2.02630 A38 1.87567 0.00395 0.00000 0.01090 0.01097 1.88664 A39 1.90841 -0.00125 0.00000 -0.00931 -0.00947 1.89895 A40 2.34431 0.00103 0.00000 0.01193 0.01166 2.35598 A41 2.02875 0.00023 0.00000 -0.00044 -0.00072 2.02804 D1 -0.01355 0.00184 0.00000 -0.00629 -0.00628 -0.01982 D2 2.97994 -0.00001 0.00000 -0.01455 -0.01450 2.96543 D3 -2.93760 0.00126 0.00000 -0.02470 -0.02456 -2.96217 D4 0.05588 -0.00058 0.00000 -0.03296 -0.03279 0.02309 D5 0.61327 0.00210 0.00000 -0.02194 -0.02220 0.59107 D6 -2.99036 0.00227 0.00000 0.04199 0.04237 -2.94800 D7 -2.74469 0.00252 0.00000 -0.00634 -0.00650 -2.75119 D8 -0.06514 0.00269 0.00000 0.05759 0.05806 -0.00707 D9 -0.71392 -0.00140 0.00000 0.06352 0.06397 -0.64995 D10 2.92236 -0.00057 0.00000 0.01692 0.01685 2.93921 D11 2.57722 0.00034 0.00000 0.07131 0.07169 2.64891 D12 -0.06968 0.00117 0.00000 0.02471 0.02457 -0.04511 D13 0.81887 0.00049 0.00000 -0.08930 -0.08952 0.72935 D14 3.04187 -0.00516 0.00000 -0.10542 -0.10538 2.93649 D15 -1.24781 -0.00440 0.00000 -0.09824 -0.09779 -1.34560 D16 -2.79960 0.00099 0.00000 -0.03829 -0.03868 -2.83828 D17 -0.57660 -0.00466 0.00000 -0.05441 -0.05454 -0.63114 D18 1.41691 -0.00390 0.00000 -0.04723 -0.04695 1.36996 D19 -0.23174 0.00135 0.00000 0.05571 0.05582 -0.17592 D20 1.96869 -0.00415 0.00000 0.02260 0.02262 1.99131 D21 -2.29399 -0.00295 0.00000 0.02027 0.02035 -2.27364 D22 -2.50479 0.01159 0.00000 0.11345 0.11374 -2.39105 D23 -0.30437 0.00608 0.00000 0.08034 0.08054 -0.22383 D24 1.71613 0.00729 0.00000 0.07801 0.07827 1.79441 D25 1.82436 0.00113 0.00000 0.05021 0.05016 1.87451 D26 -2.25841 -0.00437 0.00000 0.01710 0.01696 -2.24145 D27 -0.23790 -0.00317 0.00000 0.01477 0.01469 -0.22321 D28 -0.70765 -0.01503 0.00000 -0.03358 -0.03369 -0.74133 D29 1.54130 -0.02221 0.00000 -0.05478 -0.05550 1.48580 D30 -2.73644 -0.01157 0.00000 -0.01252 -0.01169 -2.74813 D31 -0.45452 -0.00278 0.00000 -0.00484 -0.00486 -0.45938 D32 3.13420 -0.00346 0.00000 -0.07246 -0.07230 3.06189 D33 -2.63955 0.00061 0.00000 0.01585 0.01579 -2.62376 D34 0.94916 -0.00006 0.00000 -0.05177 -0.05166 0.89751 D35 1.63532 -0.00009 0.00000 0.01609 0.01625 1.65156 D36 -1.05915 -0.00076 0.00000 -0.05153 -0.05119 -1.11035 D37 -1.17532 0.00653 0.00000 0.02613 0.02614 -1.14919 D38 1.46567 0.00209 0.00000 0.00348 0.00345 1.46912 D39 -2.97801 0.00595 0.00000 0.03493 0.03495 -2.94306 D40 -1.08856 -0.00294 0.00000 0.01641 0.01647 -1.07209 D41 2.51676 -0.00164 0.00000 0.02188 0.02190 2.53866 D42 2.55979 -0.00001 0.00000 0.03334 0.03324 2.59303 D43 -0.11808 0.00129 0.00000 0.03881 0.03867 -0.07941 D44 -0.04840 -0.00038 0.00000 0.01236 0.01241 -0.03599 D45 -2.72626 0.00092 0.00000 0.01782 0.01783 -2.70843 D46 1.67659 -0.00514 0.00000 -0.00084 -0.00079 1.67581 D47 -1.39765 -0.00538 0.00000 -0.04346 -0.04349 -1.44114 D48 0.06030 0.00036 0.00000 -0.01365 -0.01360 0.04671 D49 -3.01394 0.00011 0.00000 -0.05627 -0.05630 -3.07024 D50 -2.59108 0.00064 0.00000 -0.01785 -0.01794 -2.60903 D51 0.61786 0.00040 0.00000 -0.06047 -0.06064 0.55722 D52 0.02204 0.00014 0.00000 -0.00807 -0.00803 0.01401 D53 3.13525 0.00167 0.00000 0.01130 0.01133 -3.13661 D54 2.74618 -0.00232 0.00000 -0.02574 -0.02579 2.72039 D55 -0.42380 -0.00080 0.00000 -0.00637 -0.00643 -0.43023 D56 0.01555 0.00022 0.00000 0.00001 -0.00009 0.01547 D57 -3.10357 -0.00100 0.00000 -0.01541 -0.01544 -3.11902 D58 -0.04601 -0.00052 0.00000 0.00809 0.00813 -0.03788 D59 3.04188 -0.00028 0.00000 0.04269 0.04241 3.08429 Item Value Threshold Converged? Maximum Force 0.054928 0.000450 NO RMS Force 0.006574 0.000300 NO Maximum Displacement 0.214516 0.001800 NO RMS Displacement 0.045789 0.001200 NO Predicted change in Energy=-3.300133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320187 -0.845403 2.326904 2 6 0 -0.570924 0.525688 2.428781 3 6 0 -0.002587 1.363215 1.466267 4 6 0 1.366753 1.030366 0.978574 5 6 0 1.572548 -0.458243 0.739796 6 6 0 0.459102 -1.300103 1.261872 7 1 0 -0.309921 2.417580 1.375985 8 1 0 -1.308778 0.906600 3.148694 9 1 0 -0.879208 -1.554173 2.955244 10 1 0 1.645262 1.628394 0.067477 11 1 0 2.077404 1.364825 1.789104 12 1 0 1.731551 -0.654959 -0.355288 13 1 0 2.521176 -0.786591 1.250003 14 1 0 0.529009 -2.377346 1.041480 15 6 0 -1.268260 0.610901 -0.112868 16 6 0 -1.080973 -0.784108 -0.192898 17 6 0 -0.300511 -1.050245 -1.428955 18 8 0 -0.013780 0.177241 -2.062670 19 1 0 -2.136044 1.105334 0.331360 20 1 0 -1.728943 -1.553133 0.231101 21 6 0 -0.557658 1.213199 -1.276840 22 8 0 -0.340177 2.351184 -1.660219 23 8 0 0.129237 -2.051655 -1.978775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397547 0.000000 3 C 2.391560 1.396744 0.000000 4 C 2.860467 2.472325 1.491216 0.000000 5 C 2.500250 2.900908 2.515258 1.521619 0.000000 6 C 1.395828 2.399196 2.710756 2.516978 1.490321 7 H 3.398737 2.180770 1.101948 2.212133 3.495538 8 H 2.173054 1.098998 2.178346 3.447202 3.995952 9 H 1.099850 2.167492 3.390674 3.953657 3.481434 10 H 3.884285 3.420994 2.177692 1.124857 2.193480 11 H 3.304963 2.850786 2.104897 1.128648 2.163216 12 H 3.382314 3.800837 3.224644 2.180043 1.123916 13 H 3.039165 3.559871 3.322321 2.169723 1.126063 14 H 2.172624 3.400303 3.801951 3.509740 2.205208 15 C 2.995355 2.636953 2.159067 2.882793 3.152824 16 C 2.632861 2.974713 2.920059 3.264358 2.831481 17 C 3.761492 4.175981 3.780986 3.592340 2.926141 18 O 4.517526 4.539268 3.722909 3.447152 3.282391 19 H 3.329400 2.680441 2.430258 3.562877 4.045399 20 H 2.622569 3.239183 3.607080 4.100795 3.515310 21 C 4.157067 3.768883 2.802721 2.970468 3.376140 22 O 5.110354 4.483928 3.296205 3.409018 4.160706 23 O 4.493984 5.153588 4.852528 4.447046 3.465939 6 7 8 9 10 6 C 0.000000 7 H 3.798103 0.000000 8 H 3.399270 2.534418 0.000000 9 H 2.173277 4.311956 2.505465 0.000000 10 H 3.377818 2.481481 4.329115 4.984062 0.000000 11 H 3.162075 2.641644 3.677592 4.315319 1.794497 12 H 2.156512 4.074974 4.894891 4.310947 2.323764 13 H 2.125085 4.277581 4.597877 3.880675 2.828029 14 H 1.101776 4.879243 4.313016 2.514593 4.270908 15 C 2.919868 2.529661 3.275189 3.775211 3.091347 16 C 2.180468 3.647838 3.751883 3.247231 3.649701 17 C 2.807132 4.460222 5.079440 4.450847 3.633241 18 O 3.668616 4.114749 5.419160 5.378310 3.065255 19 H 3.658793 2.479507 2.942997 3.941748 3.826421 20 H 2.431883 4.369319 3.839163 2.853596 4.640490 21 C 3.714236 2.923933 4.499281 5.066781 2.613892 22 O 4.744404 3.037081 5.113771 6.069998 2.729345 23 O 3.342968 5.605473 6.091805 5.060533 4.475292 11 12 13 14 15 11 H 0.000000 12 H 2.966068 0.000000 13 H 2.261891 1.793821 0.000000 14 H 4.118289 2.522634 2.557873 0.000000 15 C 3.921654 3.264971 4.262656 3.673189 0.000000 16 C 4.303672 2.820167 3.880393 2.579562 1.409799 17 C 4.673644 2.332014 3.899776 2.924440 2.329813 18 O 4.540877 2.579514 4.281212 4.056634 2.358709 19 H 4.466038 4.304464 5.110087 4.442503 1.093092 20 H 5.042830 3.622925 4.437259 2.536610 2.239104 21 C 4.045560 3.095118 4.456828 4.409928 1.490821 22 O 4.326134 3.877087 5.148045 5.514858 2.506835 23 O 5.446522 2.674674 4.212691 3.063957 3.538900 16 17 18 19 20 16 C 0.000000 17 C 1.485862 0.000000 18 O 2.357783 1.410861 0.000000 19 H 2.226660 3.333828 3.331177 0.000000 20 H 1.091348 2.247021 3.346246 2.691325 0.000000 21 C 2.331957 2.283077 1.409447 2.255935 3.361307 22 O 3.540038 3.409513 2.234845 2.956970 4.555158 23 O 2.502127 1.220577 2.235055 4.520487 2.930001 21 22 23 21 C 0.000000 22 O 1.220364 0.000000 23 O 3.409371 4.439237 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247600 0.863083 -0.599845 2 6 0 2.330430 -0.527324 -0.714065 3 6 0 1.433274 -1.294944 0.032100 4 6 0 1.082876 -0.817343 1.400619 5 6 0 0.858797 0.686009 1.471658 6 6 0 1.263382 1.403271 0.229522 7 1 0 1.317776 -2.375204 -0.152256 8 1 0 2.975031 -0.987775 -1.475821 9 1 0 2.813782 1.505580 -1.289993 10 1 0 0.206879 -1.377517 1.829731 11 1 0 1.961737 -1.080054 2.058215 12 1 0 -0.215909 0.904697 1.717361 13 1 0 1.459429 1.109161 2.325006 14 1 0 1.045993 2.483163 0.207483 15 6 0 -0.267620 -0.670492 -1.142035 16 6 0 -0.335146 0.736912 -1.095284 17 6 0 -1.488533 1.090699 -0.227920 18 8 0 -2.084753 -0.096194 0.247828 19 1 0 0.090259 -1.255872 -1.992977 20 1 0 0.018568 1.431181 -1.859428 21 6 0 -1.352161 -1.188079 -0.259752 22 8 0 -1.706614 -2.294694 0.113148 23 8 0 -1.997501 2.134874 0.146859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173021 0.8875549 0.6807665 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 470.8790811873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000713 0.003421 -0.002360 Ang= -0.48 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) = -0.490288454263E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 -0.001498861 0.000534240 -0.001371079 2 6 -0.000198408 -0.001437297 -0.000421026 3 6 0.000479236 0.000278775 -0.000161896 4 6 0.001691664 0.001130236 0.000841452 5 6 0.000597130 0.000191606 -0.000466489 6 6 -0.000380533 0.001822937 0.001518352 7 1 0.000290154 -0.000107898 0.000637388 8 1 -0.000551690 -0.000069213 -0.000554977 9 1 0.001104505 -0.000262921 0.000602417 10 1 -0.003769771 -0.002463247 -0.000310758 11 1 0.000255619 0.000351129 -0.000439262 12 1 0.000621749 -0.000091014 0.000001308 13 1 -0.000327239 0.000175815 0.000630381 14 1 -0.000504634 -0.000127966 -0.000548047 15 6 0.001577417 0.001261293 0.000588826 16 6 0.002024227 -0.001130100 0.000370066 17 6 -0.000563554 0.000856355 -0.001021408 18 8 0.001331423 0.000072309 -0.000195813 19 1 0.001026838 0.000967300 0.000319226 20 1 -0.001223692 0.000210748 -0.000362554 21 6 -0.000485803 -0.001972025 0.001405257 22 8 -0.001035672 -0.000201699 -0.000563637 23 8 -0.000460105 0.000010638 -0.000497728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003769771 RMS 0.000999219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003026727 RMS 0.000753598 Search for a saddle point. Step number 34 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21539 -0.00291 0.00324 0.00990 0.01143 Eigenvalues --- 0.01409 0.01529 0.02019 0.02248 0.02541 Eigenvalues --- 0.02718 0.03373 0.03925 0.04053 0.04301 Eigenvalues --- 0.04778 0.05173 0.05619 0.06231 0.06506 Eigenvalues --- 0.06694 0.08107 0.08578 0.09316 0.10492 Eigenvalues --- 0.10947 0.11973 0.12363 0.13969 0.15128 Eigenvalues --- 0.15646 0.16207 0.17886 0.20976 0.22650 Eigenvalues --- 0.24149 0.24998 0.29055 0.30897 0.32001 Eigenvalues --- 0.32243 0.33315 0.33621 0.34234 0.34785 Eigenvalues --- 0.35759 0.36151 0.36490 0.37528 0.38627 Eigenvalues --- 0.39625 0.39879 0.42526 0.47625 0.49882 Eigenvalues --- 0.55933 0.63325 0.69359 0.81491 1.16816 Eigenvalues --- 1.19291 1.81979 3.50944 Eigenvectors required to have negative eigenvalues: A25 R16 D42 D41 D9 1 0.40558 -0.33561 0.22052 -0.21958 0.20014 D13 D14 R4 D15 D37 1 -0.19794 -0.18721 -0.17946 -0.16544 0.16522 RFO step: Lambda0=2.547603220D-05 Lambda=-4.70789265D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.07119890 RMS(Int)= 0.00468328 Iteration 2 RMS(Cart)= 0.00741338 RMS(Int)= 0.00084321 Iteration 3 RMS(Cart)= 0.00001273 RMS(Int)= 0.00084317 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64098 -0.00128 0.00000 -0.00740 -0.00675 2.63423 R2 2.63773 -0.00103 0.00000 0.00741 0.00817 2.64590 R3 2.07842 -0.00005 0.00000 -0.00164 -0.00164 2.07678 R4 2.63946 0.00008 0.00000 -0.01724 -0.01737 2.62209 R5 2.07681 -0.00002 0.00000 0.00071 0.00071 2.07752 R6 2.81799 0.00013 0.00000 0.00075 0.00058 2.81857 R7 2.08238 -0.00024 0.00000 -0.00205 -0.00205 2.08033 R8 2.87544 -0.00102 0.00000 -0.00674 -0.00743 2.86802 R9 2.12567 -0.00144 0.00000 -0.01160 -0.01160 2.11407 R10 2.13284 -0.00005 0.00000 -0.00192 -0.00192 2.13092 R11 2.81630 0.00032 0.00000 0.00678 0.00644 2.82274 R12 2.12389 0.00010 0.00000 0.00070 0.00070 2.12459 R13 2.12795 -0.00004 0.00000 0.00058 0.00058 2.12853 R14 2.08205 0.00020 0.00000 0.00099 0.00099 2.08304 R15 5.84180 -0.00209 0.00000 -0.23242 -0.23242 5.60938 R16 2.66413 0.00092 0.00000 -0.00288 -0.00261 2.66153 R17 2.06565 -0.00025 0.00000 -0.00457 -0.00457 2.06107 R18 2.81724 -0.00127 0.00000 -0.01584 -0.01595 2.80130 R19 2.80787 0.00085 0.00000 0.01575 0.01602 2.82389 R20 2.06235 0.00044 0.00000 0.00419 0.00419 2.06654 R21 2.66614 -0.00062 0.00000 -0.00990 -0.01000 2.65615 R22 2.30656 0.00005 0.00000 -0.00016 -0.00016 2.30639 R23 2.66347 -0.00010 0.00000 0.00702 0.00666 2.67013 R24 2.30615 -0.00020 0.00000 0.00234 0.00234 2.30849 A1 2.06619 -0.00040 0.00000 -0.00718 -0.00848 2.05771 A2 2.09369 0.00064 0.00000 0.06011 0.05802 2.15171 A3 2.10569 -0.00016 0.00000 -0.03239 -0.03496 2.07072 A4 2.05448 -0.00024 0.00000 0.00665 0.00646 2.06093 A5 2.10394 0.00018 0.00000 -0.00160 -0.00158 2.10236 A6 2.11387 0.00005 0.00000 -0.00631 -0.00610 2.10777 A7 2.05463 0.00082 0.00000 0.03544 0.03314 2.08777 A8 2.11380 -0.00041 0.00000 -0.00605 -0.00621 2.10759 A9 2.02960 -0.00021 0.00000 -0.00025 -0.00057 2.02903 A10 1.97564 -0.00017 0.00000 0.01249 0.01017 1.98581 A11 1.95367 -0.00123 0.00000 -0.02229 -0.02194 1.93173 A12 1.85165 0.00056 0.00000 0.00815 0.00879 1.86044 A13 1.93855 0.00048 0.00000 -0.01972 -0.01882 1.91974 A14 1.89383 -0.00017 0.00000 0.01329 0.01342 1.90725 A15 1.84235 0.00062 0.00000 0.01091 0.01075 1.85310 A16 1.97862 -0.00076 0.00000 -0.00453 -0.00717 1.97145 A17 1.92118 0.00041 0.00000 0.00957 0.00986 1.93105 A18 1.90509 -0.00009 0.00000 -0.00468 -0.00362 1.90147 A19 1.92639 -0.00001 0.00000 -0.00049 0.00071 1.92710 A20 1.88174 0.00055 0.00000 -0.01129 -0.01090 1.87084 A21 1.84549 -0.00005 0.00000 0.01204 0.01171 1.85719 A22 2.09485 0.00138 0.00000 0.00261 0.00210 2.09695 A23 2.10198 -0.00061 0.00000 -0.01613 -0.01629 2.08569 A24 2.02064 -0.00059 0.00000 0.00688 0.00743 2.02808 A25 1.20136 -0.00303 0.00000 0.08273 0.08273 1.28409 A26 1.77603 0.00086 0.00000 -0.03249 -0.03248 1.74356 A27 2.18416 -0.00161 0.00000 -0.04476 -0.04500 2.13916 A28 1.00432 0.00085 0.00000 -0.00748 -0.00777 0.99656 A29 2.18476 0.00099 0.00000 0.07674 0.07711 2.26187 A30 1.86724 -0.00071 0.00000 -0.00407 -0.00510 1.86214 A31 2.10943 -0.00061 0.00000 -0.04326 -0.04435 2.06507 A32 1.86945 -0.00021 0.00000 -0.00378 -0.00452 1.86493 A33 2.20972 -0.00060 0.00000 -0.03128 -0.03162 2.17811 A34 2.10464 0.00036 0.00000 0.00931 0.00858 2.11322 A35 1.90135 0.00027 0.00000 0.00820 0.00765 1.90900 A36 2.35550 0.00008 0.00000 -0.01278 -0.01254 2.34296 A37 2.02630 -0.00035 0.00000 0.00467 0.00491 2.03122 A38 1.88664 -0.00071 0.00000 -0.01536 -0.01704 1.86961 A39 1.89895 0.00139 0.00000 0.01927 0.01796 1.91690 A40 2.35598 -0.00070 0.00000 -0.00666 -0.00629 2.34968 A41 2.02804 -0.00068 0.00000 -0.01188 -0.01152 2.01651 D1 -0.01982 -0.00010 0.00000 0.00517 0.00594 -0.01388 D2 2.96543 -0.00014 0.00000 -0.00432 -0.00311 2.96233 D3 -2.96217 -0.00052 0.00000 -0.10572 -0.10834 -3.07051 D4 0.02309 -0.00056 0.00000 -0.11521 -0.11739 -0.09430 D5 0.59107 -0.00016 0.00000 0.01104 0.01132 0.60239 D6 -2.94800 0.00023 0.00000 -0.00663 -0.00595 -2.95395 D7 -2.75119 0.00035 0.00000 0.13369 0.13106 -2.62013 D8 -0.00707 0.00074 0.00000 0.11603 0.11379 0.10672 D9 -0.64995 0.00055 0.00000 0.04785 0.04776 -0.60219 D10 2.93921 0.00009 0.00000 -0.02475 -0.02473 2.91448 D11 2.64891 0.00059 0.00000 0.05694 0.05641 2.70533 D12 -0.04511 0.00013 0.00000 -0.01566 -0.01608 -0.06119 D13 0.72935 -0.00048 0.00000 -0.11858 -0.11910 0.61025 D14 2.93649 -0.00098 0.00000 -0.15370 -0.15420 2.78229 D15 -1.34560 -0.00054 0.00000 -0.14723 -0.14753 -1.49313 D16 -2.83828 -0.00011 0.00000 -0.05155 -0.05174 -2.89002 D17 -0.63114 -0.00061 0.00000 -0.08667 -0.08684 -0.71798 D18 1.36996 -0.00017 0.00000 -0.08020 -0.08017 1.28979 D19 -0.17592 0.00004 0.00000 0.13124 0.13085 -0.04507 D20 1.99131 -0.00021 0.00000 0.13464 0.13406 2.12537 D21 -2.27364 -0.00009 0.00000 0.15182 0.15168 -2.12196 D22 -2.39105 0.00144 0.00000 0.16762 0.16751 -2.22354 D23 -0.22383 0.00119 0.00000 0.17102 0.17072 -0.05311 D24 1.79441 0.00131 0.00000 0.18820 0.18834 1.98275 D25 1.87451 0.00053 0.00000 0.15760 0.15729 2.03181 D26 -2.24145 0.00027 0.00000 0.16099 0.16051 -2.08094 D27 -0.22321 0.00039 0.00000 0.17818 0.17813 -0.04508 D28 -0.74133 0.00120 0.00000 0.02960 0.03015 -0.71118 D29 1.48580 0.00038 0.00000 0.01271 0.01226 1.49806 D30 -2.74813 0.00079 0.00000 0.02470 0.02459 -2.72354 D31 -0.45938 0.00021 0.00000 -0.08281 -0.08362 -0.54300 D32 3.06189 -0.00013 0.00000 -0.06091 -0.06172 3.00017 D33 -2.62376 0.00024 0.00000 -0.09168 -0.09183 -2.71559 D34 0.89751 -0.00010 0.00000 -0.06978 -0.06993 0.82758 D35 1.65156 -0.00001 0.00000 -0.09943 -0.10001 1.55155 D36 -1.11035 -0.00035 0.00000 -0.07753 -0.07811 -1.18846 D37 -1.14919 -0.00209 0.00000 -0.07586 -0.07629 -1.22547 D38 1.46912 -0.00117 0.00000 -0.04982 -0.04975 1.41937 D39 -2.94306 -0.00079 0.00000 -0.09016 -0.08980 -3.03286 D40 -1.07209 -0.00098 0.00000 0.05406 0.05425 -1.01784 D41 2.53866 -0.00013 0.00000 0.10661 0.10607 2.64472 D42 2.59303 -0.00084 0.00000 0.07742 0.07902 2.67205 D43 -0.07941 0.00001 0.00000 0.12996 0.13083 0.05142 D44 -0.03599 0.00007 0.00000 0.03845 0.03819 0.00220 D45 -2.70843 0.00093 0.00000 0.09099 0.09001 -2.61842 D46 1.67581 0.00130 0.00000 -0.12488 -0.12507 1.55073 D47 -1.44114 0.00069 0.00000 -0.16448 -0.16475 -1.60589 D48 0.04671 -0.00042 0.00000 -0.08591 -0.08651 -0.03980 D49 -3.07024 -0.00103 0.00000 -0.12550 -0.12619 3.08676 D50 -2.60903 -0.00012 0.00000 -0.16470 -0.16327 -2.77229 D51 0.55722 -0.00073 0.00000 -0.20429 -0.20295 0.35427 D52 0.01401 0.00033 0.00000 0.02159 0.02214 0.03614 D53 -3.13661 0.00071 0.00000 0.03489 0.03537 -3.10123 D54 2.72039 -0.00075 0.00000 -0.03997 -0.04014 2.68025 D55 -0.43023 -0.00038 0.00000 -0.02667 -0.02690 -0.45713 D56 0.01547 -0.00062 0.00000 -0.07623 -0.07581 -0.06034 D57 -3.11902 -0.00092 0.00000 -0.08660 -0.08629 3.07788 D58 -0.03788 0.00062 0.00000 0.09960 0.10000 0.06212 D59 3.08429 0.00110 0.00000 0.13079 0.13128 -3.06762 Item Value Threshold Converged? Maximum Force 0.003027 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.295909 0.001800 NO RMS Displacement 0.069770 0.001200 NO Predicted change in Energy=-3.709209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357262 -0.848714 2.312740 2 6 0 -0.579060 0.523695 2.415069 3 6 0 0.021728 1.353986 1.479669 4 6 0 1.369562 1.006718 0.943578 5 6 0 1.599806 -0.485137 0.786295 6 6 0 0.445471 -1.305963 1.260615 7 1 0 -0.284544 2.406910 1.382487 8 1 0 -1.330958 0.916036 3.114600 9 1 0 -0.841160 -1.588215 2.965996 10 1 0 1.553691 1.526853 -0.029603 11 1 0 2.123005 1.425055 1.670819 12 1 0 1.848249 -0.737478 -0.280765 13 1 0 2.495388 -0.783739 1.400691 14 1 0 0.495320 -2.385943 1.045633 15 6 0 -1.268193 0.607894 -0.089701 16 6 0 -1.067936 -0.781995 -0.198109 17 6 0 -0.267596 -1.008860 -1.439495 18 8 0 0.040753 0.229578 -2.028413 19 1 0 -2.075268 1.158194 0.395447 20 1 0 -1.758936 -1.543035 0.175018 21 6 0 -0.597930 1.227064 -1.257961 22 8 0 -0.496765 2.367300 -1.684504 23 8 0 0.146726 -2.001637 -2.015975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393977 0.000000 3 C 2.385273 1.387552 0.000000 4 C 2.880825 2.489121 1.491525 0.000000 5 C 2.508453 2.901396 2.520609 1.517690 0.000000 6 C 1.400151 2.393757 2.702383 2.510568 1.493729 7 H 3.386702 2.167825 1.100861 2.211164 3.502878 8 H 2.169195 1.099376 2.166693 3.466175 3.996707 9 H 1.098982 2.198267 3.407387 3.963729 3.453432 10 H 3.844689 3.395787 2.157475 1.118716 2.171617 11 H 3.425466 2.944064 2.111150 1.127635 2.169091 12 H 3.406306 3.840561 3.287785 2.184120 1.124285 13 H 2.995608 3.491500 3.270336 2.163833 1.126372 14 H 2.166918 3.390523 3.794701 3.504978 2.213642 15 C 2.953510 2.599205 2.164133 2.860853 3.191787 16 C 2.610339 2.961845 2.926555 3.231771 2.859024 17 C 3.756721 4.159735 3.766732 3.524469 2.952222 18 O 4.490739 4.496132 3.683924 3.347001 3.296064 19 H 3.264236 2.592316 2.368811 3.491454 4.044683 20 H 2.648892 3.268227 3.642199 4.108459 3.574067 21 C 4.137231 3.739817 2.809752 2.960803 3.455525 22 O 5.132268 4.495793 3.362683 3.498740 4.317042 23 O 4.507883 5.151525 4.847201 4.393687 3.501990 6 7 8 9 10 6 C 0.000000 7 H 3.785921 0.000000 8 H 3.395620 2.513544 0.000000 9 H 2.154857 4.333399 2.556024 0.000000 10 H 3.304189 2.479436 4.310488 4.940908 0.000000 11 H 3.231230 2.616002 3.778024 4.420810 1.796083 12 H 2.160282 4.147577 4.936595 4.300946 2.297182 13 H 2.120024 4.231855 4.524118 3.772256 2.875999 14 H 1.102298 4.867556 4.303370 2.471912 4.193597 15 C 2.902214 2.524156 3.219695 3.787154 2.968355 16 C 2.166291 3.644325 3.731827 3.273069 3.497442 17 C 2.808439 4.430729 5.057247 4.480287 3.425599 18 O 3.652313 4.059659 5.366880 5.387602 2.822614 19 H 3.629698 2.395879 2.829564 3.958978 3.672318 20 H 2.468630 4.385645 3.856338 2.938352 4.521016 21 C 3.721308 2.908988 4.444475 5.082004 2.495638 22 O 4.801500 3.074580 5.082661 6.114888 2.765759 23 O 3.362924 5.583084 6.084338 5.095770 4.286662 11 12 13 14 15 11 H 0.000000 12 H 2.925871 0.000000 13 H 2.256194 1.802283 0.000000 14 H 4.190934 2.511411 2.587160 0.000000 15 C 3.907353 3.399815 4.280474 3.655410 0.000000 16 C 4.306514 2.917695 3.905565 2.561896 1.408420 17 C 4.616597 2.427572 3.968806 2.941812 2.331744 18 O 4.410131 2.693791 4.337142 4.061691 2.369614 19 H 4.395826 4.409628 5.066805 4.426237 1.090673 20 H 5.110426 3.724037 4.492002 2.559324 2.222026 21 C 4.002554 3.286051 4.547568 4.422167 1.482382 22 O 4.359956 4.136330 5.329208 5.570566 2.496800 23 O 5.407434 2.739385 4.321238 3.105262 3.538669 16 17 18 19 20 16 C 0.000000 17 C 1.494339 0.000000 18 O 2.366956 1.405572 0.000000 19 H 2.265251 3.366127 3.348876 0.000000 20 H 1.093567 2.261877 3.352036 2.728606 0.000000 21 C 2.319593 2.267473 1.412973 2.218339 3.327884 22 O 3.528976 3.392788 2.230932 2.877465 4.510169 23 O 2.503511 1.220491 2.233764 4.553761 2.939782 21 22 23 21 C 0.000000 22 O 1.221602 0.000000 23 O 3.399060 4.428495 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.262613 0.746123 -0.676967 2 6 0 2.290221 -0.647433 -0.697268 3 6 0 1.396119 -1.330361 0.114823 4 6 0 1.022765 -0.761206 1.441969 5 6 0 0.945828 0.754447 1.458060 6 6 0 1.321354 1.370755 0.150250 7 1 0 1.227968 -2.410333 -0.016632 8 1 0 2.889102 -1.182053 -1.448368 9 1 0 2.885841 1.371299 -1.331569 10 1 0 0.057104 -1.197046 1.801228 11 1 0 1.811922 -1.101678 2.171949 12 1 0 -0.077997 1.095985 1.772943 13 1 0 1.664423 1.148926 2.230537 14 1 0 1.152498 2.456076 0.057362 15 6 0 -0.276028 -0.700993 -1.106362 16 6 0 -0.311383 0.706980 -1.109270 17 6 0 -1.449295 1.113589 -0.230139 18 8 0 -2.045851 -0.033582 0.320999 19 1 0 0.098136 -1.388544 -1.865864 20 1 0 0.011827 1.337630 -1.942160 21 6 0 -1.386220 -1.153003 -0.234229 22 8 0 -1.840429 -2.242115 0.081746 23 8 0 -1.940803 2.185240 0.085427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2170150 0.8850738 0.6813291 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 470.9223968700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 0.017757 -0.001661 0.017823 Ang= 2.89 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) = -0.485893290226E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010627170 -0.004898748 -0.000184386 2 6 -0.004512382 -0.005017941 0.008532929 3 6 0.003752401 0.003450228 -0.007206556 4 6 -0.000548374 0.003075275 0.002575181 5 6 -0.004097868 -0.004029053 0.002117890 6 6 -0.002501013 0.000854787 0.000200161 7 1 0.001440713 0.001761940 0.001312542 8 1 -0.000258658 -0.000068365 0.000508150 9 1 -0.004742037 0.003212594 -0.000168318 10 1 -0.000860065 0.001519853 -0.003118904 11 1 0.000177277 -0.000294684 -0.000353019 12 1 -0.000532479 0.000420343 0.000379077 13 1 -0.000047999 -0.000534069 -0.000359947 14 1 0.000796088 0.000221750 -0.000942837 15 6 0.003123998 0.003716530 -0.002946800 16 6 0.000111180 -0.000894000 -0.000808953 17 6 -0.001823983 -0.003586820 0.003344528 18 8 -0.003695550 0.001003051 0.002457690 19 1 -0.004590721 -0.004167090 0.000270147 20 1 0.002559059 -0.001139771 0.000018511 21 6 0.004500720 0.006358504 -0.006390465 22 8 0.000415589 -0.000398337 0.000913318 23 8 0.000706936 -0.000565978 -0.000149939 ------------------------------------------------------------------- Cartesian Forces: Max 0.010627170 RMS 0.003142843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013056664 RMS 0.002570251 Search for a saddle point. Step number 35 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21199 -0.00022 0.00555 0.00846 0.01196 Eigenvalues --- 0.01407 0.01513 0.02228 0.02380 0.02655 Eigenvalues --- 0.02777 0.03361 0.03961 0.04132 0.04381 Eigenvalues --- 0.05049 0.05205 0.05637 0.06221 0.06398 Eigenvalues --- 0.06786 0.08027 0.08566 0.09334 0.10482 Eigenvalues --- 0.10904 0.12038 0.12485 0.14262 0.15095 Eigenvalues --- 0.15503 0.16151 0.17867 0.20950 0.22785 Eigenvalues --- 0.24213 0.25138 0.29071 0.30950 0.32029 Eigenvalues --- 0.32246 0.33326 0.33649 0.34243 0.34850 Eigenvalues --- 0.35845 0.36168 0.36522 0.37656 0.38624 Eigenvalues --- 0.39711 0.39874 0.42726 0.47710 0.49985 Eigenvalues --- 0.56271 0.63553 0.69534 0.81553 1.16839 Eigenvalues --- 1.19288 1.82750 3.51941 Eigenvectors required to have negative eigenvalues: A25 R16 D42 D41 D9 1 -0.39432 0.33812 -0.23240 0.21845 -0.19999 D13 R4 D14 D50 D15 1 0.19787 0.18264 0.18222 0.16176 0.16111 RFO step: Lambda0=2.080610969D-05 Lambda=-3.75061269D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.12629773 RMS(Int)= 0.00748048 Iteration 2 RMS(Cart)= 0.01097479 RMS(Int)= 0.00210382 Iteration 3 RMS(Cart)= 0.00006311 RMS(Int)= 0.00210310 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00210310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63423 0.00047 0.00000 0.01030 0.01085 2.64509 R2 2.64590 -0.00180 0.00000 -0.02019 -0.02050 2.62540 R3 2.07678 -0.00017 0.00000 0.00023 0.00023 2.07701 R4 2.62209 0.00925 0.00000 0.02022 0.02109 2.64318 R5 2.07752 0.00048 0.00000 0.00138 0.00138 2.07890 R6 2.81857 -0.00181 0.00000 -0.00988 -0.00907 2.80951 R7 2.08033 0.00117 0.00000 0.00258 0.00258 2.08291 R8 2.86802 0.00400 0.00000 0.02024 0.01970 2.88772 R9 2.11407 0.00651 0.00000 0.02344 0.02344 2.13750 R10 2.13092 -0.00022 0.00000 0.00050 0.00050 2.13142 R11 2.82274 -0.00101 0.00000 -0.01246 -0.01376 2.80898 R12 2.12459 -0.00057 0.00000 -0.00163 -0.00163 2.12296 R13 2.12853 -0.00009 0.00000 0.00221 0.00221 2.13075 R14 2.08304 0.00000 0.00000 0.00048 0.00048 2.08352 R15 5.60938 -0.00128 0.00000 0.02080 0.02080 5.63018 R16 2.66153 0.00303 0.00000 -0.00319 -0.00308 2.65844 R17 2.06107 0.00141 0.00000 0.00033 0.00033 2.06141 R18 2.80130 0.00510 0.00000 0.00870 0.00896 2.81025 R19 2.82389 -0.00368 0.00000 -0.01548 -0.01572 2.80817 R20 2.06654 -0.00082 0.00000 0.00088 0.00088 2.06743 R21 2.65615 0.00240 0.00000 0.00552 0.00528 2.66143 R22 2.30639 0.00077 0.00000 0.00068 0.00068 2.30707 R23 2.67013 -0.00111 0.00000 -0.00467 -0.00456 2.66557 R24 2.30849 -0.00066 0.00000 -0.00267 -0.00267 2.30582 A1 2.05771 0.00085 0.00000 -0.00065 -0.00281 2.05490 A2 2.15171 -0.00507 0.00000 -0.08513 -0.08470 2.06701 A3 2.07072 0.00406 0.00000 0.07944 0.07810 2.14882 A4 2.06093 -0.00070 0.00000 0.00628 0.00614 2.06708 A5 2.10236 0.00005 0.00000 0.00498 0.00512 2.10749 A6 2.10777 0.00057 0.00000 -0.01084 -0.01051 2.09726 A7 2.08777 -0.00091 0.00000 0.01353 0.00988 2.09765 A8 2.10759 0.00104 0.00000 0.00475 0.00480 2.11238 A9 2.02903 -0.00063 0.00000 0.00632 0.00702 2.03605 A10 1.98581 -0.00214 0.00000 -0.01294 -0.01669 1.96912 A11 1.93173 0.00334 0.00000 0.01795 0.01949 1.95122 A12 1.86044 -0.00148 0.00000 0.01354 0.01420 1.87464 A13 1.91974 -0.00003 0.00000 0.03014 0.03045 1.95019 A14 1.90725 0.00200 0.00000 -0.01142 -0.00962 1.89763 A15 1.85310 -0.00172 0.00000 -0.04087 -0.04128 1.81182 A16 1.97145 0.00269 0.00000 0.02210 0.01488 1.98633 A17 1.93105 -0.00224 0.00000 -0.00355 -0.00223 1.92882 A18 1.90147 0.00100 0.00000 -0.01413 -0.01154 1.88993 A19 1.92710 0.00011 0.00000 0.00538 0.00740 1.93450 A20 1.87084 -0.00200 0.00000 -0.02442 -0.02192 1.84892 A21 1.85719 0.00034 0.00000 0.01309 0.01219 1.86938 A22 2.09695 -0.00113 0.00000 -0.04963 -0.05261 2.04434 A23 2.08569 0.00121 0.00000 0.03216 0.03159 2.11728 A24 2.02808 -0.00037 0.00000 -0.00413 -0.00203 2.02605 A25 1.28409 0.01306 0.00000 0.03552 0.03552 1.31961 A26 1.74356 -0.00297 0.00000 -0.10145 -0.10090 1.64265 A27 2.13916 0.00467 0.00000 0.14072 0.13440 2.27356 A28 0.99656 0.00067 0.00000 -0.02084 -0.01978 0.97678 A29 2.26187 -0.00319 0.00000 -0.09741 -0.09776 2.16411 A30 1.86214 0.00069 0.00000 0.01722 0.01624 1.87838 A31 2.06507 0.00254 0.00000 0.10735 0.10638 2.17146 A32 1.86493 0.00069 0.00000 0.00061 0.00032 1.86525 A33 2.17811 0.00181 0.00000 0.00789 0.00794 2.18604 A34 2.11322 -0.00205 0.00000 -0.00655 -0.00667 2.10655 A35 1.90900 -0.00110 0.00000 -0.01179 -0.01232 1.89668 A36 2.34296 0.00063 0.00000 0.01394 0.01419 2.35714 A37 2.03122 0.00047 0.00000 -0.00211 -0.00187 2.02935 A38 1.86961 0.00383 0.00000 0.02664 0.02640 1.89601 A39 1.91690 -0.00403 0.00000 -0.03132 -0.03112 1.88578 A40 2.34968 0.00162 0.00000 0.01857 0.01846 2.36814 A41 2.01651 0.00241 0.00000 0.01271 0.01263 2.02914 D1 -0.01388 -0.00024 0.00000 -0.02746 -0.02755 -0.04143 D2 2.96233 -0.00074 0.00000 -0.02565 -0.02335 2.93898 D3 -3.07051 0.00174 0.00000 0.05676 0.05107 -3.01944 D4 -0.09430 0.00124 0.00000 0.05858 0.05527 -0.03903 D5 0.60239 0.00102 0.00000 0.09231 0.09026 0.69264 D6 -2.95395 0.00013 0.00000 0.03262 0.03149 -2.92247 D7 -2.62013 -0.00131 0.00000 0.00406 -0.00065 -2.62078 D8 0.10672 -0.00220 0.00000 -0.05563 -0.05943 0.04729 D9 -0.60219 -0.00126 0.00000 0.04092 0.04244 -0.55975 D10 2.91448 0.00042 0.00000 -0.03587 -0.03373 2.88075 D11 2.70533 -0.00071 0.00000 0.03752 0.03673 2.74205 D12 -0.06119 0.00097 0.00000 -0.03927 -0.03944 -0.10063 D13 0.61025 0.00001 0.00000 -0.14150 -0.13984 0.47041 D14 2.78229 0.00100 0.00000 -0.09697 -0.09627 2.68602 D15 -1.49313 -0.00017 0.00000 -0.12869 -0.12738 -1.62051 D16 -2.89002 -0.00124 0.00000 -0.06849 -0.06741 -2.95742 D17 -0.71798 -0.00025 0.00000 -0.02397 -0.02384 -0.74181 D18 1.28979 -0.00142 0.00000 -0.05568 -0.05494 1.23484 D19 -0.04507 0.00056 0.00000 0.19651 0.19732 0.15225 D20 2.12537 0.00098 0.00000 0.21734 0.21669 2.34206 D21 -2.12196 0.00070 0.00000 0.22279 0.22334 -1.89862 D22 -2.22354 -0.00224 0.00000 0.15862 0.15964 -2.06391 D23 -0.05311 -0.00182 0.00000 0.17946 0.17901 0.12590 D24 1.98275 -0.00210 0.00000 0.18491 0.18566 2.16841 D25 2.03181 -0.00131 0.00000 0.19738 0.19806 2.22987 D26 -2.08094 -0.00089 0.00000 0.21822 0.21743 -1.86351 D27 -0.04508 -0.00116 0.00000 0.22367 0.22409 0.17900 D28 -0.71118 -0.00721 0.00000 -0.00980 -0.00883 -0.72001 D29 1.49806 -0.00756 0.00000 0.00889 0.00774 1.50580 D30 -2.72354 -0.00618 0.00000 -0.01207 -0.01189 -2.73543 D31 -0.54300 -0.00210 0.00000 -0.18638 -0.18682 -0.72982 D32 3.00017 -0.00162 0.00000 -0.13740 -0.13971 2.86046 D33 -2.71559 -0.00123 0.00000 -0.20226 -0.20102 -2.91661 D34 0.82758 -0.00075 0.00000 -0.15328 -0.15391 0.67367 D35 1.55155 -0.00058 0.00000 -0.20692 -0.20695 1.34461 D36 -1.18846 -0.00009 0.00000 -0.15794 -0.15984 -1.34829 D37 -1.22547 0.00365 0.00000 -0.09655 -0.09106 -1.31653 D38 1.41937 -0.00030 0.00000 -0.23756 -0.24513 1.17424 D39 -3.03286 0.00097 0.00000 -0.17982 -0.17774 3.07259 D40 -1.01784 -0.00063 0.00000 0.10003 0.10460 -0.91324 D41 2.64472 -0.00077 0.00000 0.09884 0.10413 2.74885 D42 2.67205 0.00039 0.00000 0.15480 0.14778 2.81983 D43 0.05142 0.00025 0.00000 0.15360 0.14731 0.19874 D44 0.00220 -0.00065 0.00000 0.05380 0.05382 0.05602 D45 -2.61842 -0.00079 0.00000 0.05260 0.05336 -2.56507 D46 1.55073 -0.00267 0.00000 -0.17380 -0.17534 1.37539 D47 -1.60589 -0.00276 0.00000 -0.17733 -0.17813 -1.78402 D48 -0.03980 0.00122 0.00000 -0.03248 -0.03165 -0.07145 D49 3.08676 0.00113 0.00000 -0.03601 -0.03443 3.05233 D50 -2.77229 0.00208 0.00000 -0.05829 -0.06097 -2.83326 D51 0.35427 0.00199 0.00000 -0.06182 -0.06375 0.29052 D52 0.03614 -0.00012 0.00000 -0.05904 -0.05846 -0.02232 D53 -3.10123 -0.00070 0.00000 -0.06727 -0.06677 3.11519 D54 2.68025 0.00137 0.00000 -0.05279 -0.05287 2.62738 D55 -0.45713 0.00079 0.00000 -0.06102 -0.06117 -0.51830 D56 -0.06034 0.00066 0.00000 0.03701 0.03750 -0.02284 D57 3.07788 0.00112 0.00000 0.04365 0.04410 3.12197 D58 0.06212 -0.00121 0.00000 -0.00403 -0.00491 0.05722 D59 -3.06762 -0.00115 0.00000 -0.00140 -0.00288 -3.07050 Item Value Threshold Converged? Maximum Force 0.013057 0.000450 NO RMS Force 0.002570 0.000300 NO Maximum Displacement 0.453273 0.001800 NO RMS Displacement 0.127088 0.001200 NO Predicted change in Energy=-2.972175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350786 -0.833823 2.334338 2 6 0 -0.520557 0.552308 2.429375 3 6 0 0.091525 1.365584 1.470036 4 6 0 1.384591 0.958230 0.859791 5 6 0 1.584635 -0.556708 0.850895 6 6 0 0.378111 -1.323680 1.257810 7 1 0 -0.201004 2.421498 1.350120 8 1 0 -1.238464 0.983458 3.142785 9 1 0 -0.923982 -1.479097 3.014851 10 1 0 1.522152 1.405008 -0.170207 11 1 0 2.208584 1.428715 1.469577 12 1 0 1.956053 -0.898868 -0.152624 13 1 0 2.382969 -0.812554 1.604923 14 1 0 0.379080 -2.397472 1.007624 15 6 0 -1.338267 0.574613 -0.099207 16 6 0 -1.049960 -0.793887 -0.251313 17 6 0 -0.172315 -0.919783 -1.443853 18 8 0 0.023231 0.360581 -1.996959 19 1 0 -2.170046 0.960679 0.491597 20 1 0 -1.708951 -1.614900 0.046313 21 6 0 -0.709123 1.296454 -1.237037 22 8 0 -0.699972 2.447061 -1.643089 23 8 0 0.386588 -1.844850 -2.011615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399719 0.000000 3 C 2.404173 1.398711 0.000000 4 C 2.897805 2.501590 1.486727 0.000000 5 C 2.454230 2.855406 2.511557 1.528114 0.000000 6 C 1.389303 2.387362 2.712805 2.525575 1.486447 7 H 3.404149 2.181920 1.102228 2.212619 3.508196 8 H 2.178088 1.100107 2.170940 3.477516 3.949019 9 H 1.099104 2.152241 3.392627 3.989280 3.438992 10 H 3.846168 3.414320 2.176843 1.131119 2.212438 11 H 3.523814 3.022832 2.118001 1.127901 2.171171 12 H 3.392744 3.860858 3.352198 2.190974 1.123422 13 H 2.829472 3.312556 3.164364 2.165100 1.127543 14 H 2.176666 3.395869 3.802250 3.506229 2.205978 15 C 2.980094 2.657607 2.265494 2.912180 3.275048 16 C 2.678812 3.046079 2.988201 3.198672 2.865695 17 C 3.783381 4.158151 3.712582 3.355244 2.912828 18 O 4.508506 4.463732 3.610367 3.220482 3.374860 19 H 3.150499 2.577318 2.497197 3.573656 4.065610 20 H 2.773041 3.433374 3.761913 4.105209 3.551736 21 C 4.173872 3.745916 2.823838 2.982401 3.613170 22 O 5.167790 4.495246 3.389337 3.581400 4.523495 23 O 4.522522 5.127540 4.745087 4.135002 3.359851 6 7 8 9 10 6 C 0.000000 7 H 3.790811 0.000000 8 H 3.389591 2.521493 0.000000 9 H 2.192440 4.302170 2.485849 0.000000 10 H 3.285391 2.512750 4.332969 4.944313 0.000000 11 H 3.312273 2.608832 3.857463 4.544911 1.777820 12 H 2.158631 4.235087 4.960626 4.320204 2.344445 13 H 2.097902 4.147400 4.324980 3.656242 2.968109 14 H 1.102554 4.865827 4.313473 2.563268 4.141588 15 C 2.896717 2.608620 3.269194 3.753228 2.979361 16 C 2.144183 3.691072 3.835934 3.339642 3.384890 17 C 2.786590 4.355602 5.079001 4.556081 3.146116 18 O 3.681874 3.937080 5.328867 5.422165 2.583528 19 H 3.506920 2.597726 2.810189 3.724513 3.777266 20 H 2.430712 4.501813 4.069516 3.073571 4.427951 21 C 3.777756 2.866581 4.422783 5.082165 2.475580 22 O 4.878110 3.034620 5.033557 6.096007 2.862357 23 O 3.310714 5.463355 6.099833 5.207372 3.904083 11 12 13 14 15 11 H 0.000000 12 H 2.848324 0.000000 13 H 2.252114 1.810712 0.000000 14 H 4.266169 2.465529 2.623796 0.000000 15 C 3.971238 3.609231 4.321562 3.606612 0.000000 16 C 4.303433 3.009464 3.902687 2.489691 1.406788 17 C 4.435336 2.489510 3.979449 2.915020 2.323949 18 O 4.234803 2.953572 4.462978 4.094021 2.345410 19 H 4.510866 4.571393 5.011367 4.247530 1.090850 20 H 5.161042 3.739589 4.451610 2.428253 2.225433 21 C 3.981993 3.619192 4.699541 4.457329 1.487123 22 O 4.380116 4.524510 5.538880 5.626734 2.509393 23 O 5.114157 2.610355 4.257995 3.069405 3.533586 16 17 18 19 20 16 C 0.000000 17 C 1.486022 0.000000 18 O 2.351982 1.408367 0.000000 19 H 2.210206 3.357534 3.370978 0.000000 20 H 1.094035 2.250562 3.328354 2.654147 0.000000 21 C 2.336097 2.289682 1.410561 2.288060 3.335060 22 O 3.544471 3.413760 2.236436 2.987864 4.513496 23 O 2.503369 1.220850 2.235212 4.546806 2.946052 21 22 23 21 C 0.000000 22 O 1.220188 0.000000 23 O 3.415896 4.442626 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342191 0.460353 -0.736458 2 6 0 2.230715 -0.923824 -0.560847 3 6 0 1.257635 -1.407189 0.319986 4 6 0 0.875565 -0.615848 1.519218 5 6 0 1.092602 0.885227 1.332662 6 6 0 1.441115 1.272677 -0.059439 7 1 0 0.962968 -2.469281 0.313884 8 1 0 2.783981 -1.619423 -1.209133 9 1 0 3.023870 0.836166 -1.512415 10 1 0 -0.178657 -0.847888 1.857157 11 1 0 1.517260 -0.970753 2.376208 12 1 0 0.198434 1.460386 1.695610 13 1 0 1.968932 1.197812 1.969599 14 1 0 1.337345 2.342445 -0.305311 15 6 0 -0.361683 -0.734293 -1.114407 16 6 0 -0.293612 0.669892 -1.166187 17 6 0 -1.338026 1.186603 -0.243976 18 8 0 -2.026358 0.092852 0.315850 19 1 0 0.062580 -1.393854 -1.872651 20 1 0 0.024034 1.255088 -2.034265 21 6 0 -1.495971 -1.097537 -0.223914 22 8 0 -2.046206 -2.134038 0.110398 23 8 0 -1.702928 2.295304 0.113939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2120257 0.8850782 0.6806532 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 470.5713586783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998457 0.036548 -0.000394 0.041812 Ang= 6.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.475101572759E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 -0.007337662 0.001439277 0.002619548 2 6 0.007436923 0.013161339 -0.008628522 3 6 -0.006977056 -0.007214214 0.005840180 4 6 0.002293341 -0.000198419 -0.000591262 5 6 0.003270519 0.005928237 -0.005228529 6 6 0.004406113 -0.006631237 0.006135887 7 1 0.001021770 -0.000673087 0.001384790 8 1 0.000213864 -0.000969725 -0.000210056 9 1 -0.000273363 -0.002991631 -0.002586899 10 1 -0.004452660 -0.004648626 0.002739093 11 1 -0.000603842 -0.000794840 0.001491177 12 1 -0.000645603 0.001165123 0.000229053 13 1 0.001240685 -0.000230061 -0.001598786 14 1 0.000559159 -0.000223258 0.001218029 15 6 0.000076875 -0.004081303 -0.000421167 16 6 -0.004494353 0.006165030 -0.000191147 17 6 0.000922551 0.000319360 -0.002509222 18 8 0.002153447 0.000965749 -0.005464293 19 1 0.000632077 0.004238168 -0.002736666 20 1 0.002381943 -0.000442064 0.002051881 21 6 -0.001815782 -0.004660547 0.005417447 22 8 0.000629449 -0.000582470 0.001089326 23 8 -0.000638395 0.000959197 -0.000049861 ------------------------------------------------------------------- Cartesian Forces: Max 0.013161339 RMS 0.003753068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017327913 RMS 0.002691925 Search for a saddle point. Step number 36 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21001 -0.00174 0.00664 0.01073 0.01268 Eigenvalues --- 0.01428 0.01561 0.02248 0.02403 0.02656 Eigenvalues --- 0.02808 0.03345 0.03972 0.04122 0.04389 Eigenvalues --- 0.05081 0.05261 0.05629 0.06240 0.06390 Eigenvalues --- 0.06907 0.08048 0.08575 0.09397 0.10437 Eigenvalues --- 0.10919 0.11946 0.12362 0.14249 0.15073 Eigenvalues --- 0.15300 0.16121 0.17822 0.20951 0.22795 Eigenvalues --- 0.23987 0.25283 0.29105 0.30983 0.32035 Eigenvalues --- 0.32245 0.33337 0.33653 0.34235 0.34885 Eigenvalues --- 0.35845 0.36178 0.36538 0.37733 0.38560 Eigenvalues --- 0.39795 0.39805 0.42777 0.47710 0.50018 Eigenvalues --- 0.56363 0.63673 0.69551 0.81298 1.16842 Eigenvalues --- 1.19298 1.83271 3.50546 Eigenvectors required to have negative eigenvalues: A25 R16 D42 D13 D41 1 0.39369 -0.33767 0.22883 -0.20670 -0.20561 D9 D14 R4 D50 D15 1 0.20347 -0.18808 -0.18053 -0.17566 -0.16828 RFO step: Lambda0=6.671914747D-04 Lambda=-5.86614218D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.04952103 RMS(Int)= 0.00525413 Iteration 2 RMS(Cart)= 0.00948218 RMS(Int)= 0.00041518 Iteration 3 RMS(Cart)= 0.00002175 RMS(Int)= 0.00041504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64509 0.00478 0.00000 0.00134 0.00126 2.64635 R2 2.62540 0.00245 0.00000 0.01324 0.01316 2.63856 R3 2.07701 0.00030 0.00000 -0.00063 -0.00063 2.07638 R4 2.64318 -0.01096 0.00000 -0.01292 -0.01293 2.63025 R5 2.07890 -0.00066 0.00000 -0.00034 -0.00034 2.07856 R6 2.80951 0.00055 0.00000 0.01031 0.01054 2.82005 R7 2.08291 -0.00107 0.00000 0.00264 0.00264 2.08555 R8 2.88772 -0.00320 0.00000 -0.01696 -0.01684 2.87088 R9 2.13750 -0.00119 0.00000 -0.01036 -0.01036 2.12714 R10 2.13142 0.00003 0.00000 -0.00213 -0.00213 2.12929 R11 2.80898 0.00327 0.00000 0.00149 0.00130 2.81027 R12 2.12296 -0.00077 0.00000 -0.00026 -0.00026 2.12270 R13 2.13075 -0.00014 0.00000 -0.00054 -0.00054 2.13021 R14 2.08352 -0.00006 0.00000 -0.00117 -0.00117 2.08235 R15 5.63018 -0.00072 0.00000 -0.25188 -0.25188 5.37830 R16 2.65844 -0.00514 0.00000 0.00051 0.00053 2.65897 R17 2.06141 -0.00046 0.00000 0.00134 0.00134 2.06275 R18 2.81025 -0.00368 0.00000 -0.00849 -0.00846 2.80180 R19 2.80817 0.00451 0.00000 0.01054 0.01048 2.81865 R20 2.06743 -0.00054 0.00000 -0.00182 -0.00182 2.06560 R21 2.66143 -0.00049 0.00000 0.00079 0.00075 2.66218 R22 2.30707 -0.00100 0.00000 -0.00031 -0.00031 2.30676 R23 2.66557 0.00070 0.00000 0.00059 0.00063 2.66621 R24 2.30582 -0.00091 0.00000 0.00036 0.00036 2.30618 A1 2.05490 -0.00167 0.00000 -0.00002 -0.00108 2.05382 A2 2.06701 0.00463 0.00000 0.04476 0.04522 2.11223 A3 2.14882 -0.00282 0.00000 -0.04055 -0.04032 2.10850 A4 2.06708 0.00162 0.00000 -0.00121 -0.00209 2.06499 A5 2.10749 -0.00137 0.00000 -0.01088 -0.01053 2.09696 A6 2.09726 -0.00020 0.00000 0.01058 0.01105 2.10831 A7 2.09765 0.00165 0.00000 0.01098 0.01008 2.10773 A8 2.11238 -0.00131 0.00000 -0.00795 -0.00780 2.10458 A9 2.03605 -0.00038 0.00000 -0.01380 -0.01383 2.02222 A10 1.96912 0.00186 0.00000 0.00829 0.00771 1.97683 A11 1.95122 -0.00028 0.00000 -0.02472 -0.02472 1.92650 A12 1.87464 0.00057 0.00000 0.00625 0.00646 1.88110 A13 1.95019 0.00037 0.00000 -0.01449 -0.01437 1.93582 A14 1.89763 -0.00289 0.00000 -0.00286 -0.00292 1.89471 A15 1.81182 0.00011 0.00000 0.03091 0.03099 1.84281 A16 1.98633 -0.00095 0.00000 -0.01003 -0.01075 1.97558 A17 1.92882 0.00084 0.00000 0.00048 0.00070 1.92952 A18 1.88993 -0.00107 0.00000 0.00737 0.00753 1.89746 A19 1.93450 0.00098 0.00000 -0.00161 -0.00138 1.93311 A20 1.84892 0.00054 0.00000 0.00915 0.00935 1.85827 A21 1.86938 -0.00041 0.00000 -0.00447 -0.00456 1.86482 A22 2.04434 0.00054 0.00000 0.02198 0.02120 2.06554 A23 2.11728 0.00006 0.00000 -0.00059 -0.00047 2.11681 A24 2.02605 0.00049 0.00000 -0.00858 -0.00836 2.01769 A25 1.31961 0.01733 0.00000 0.07190 0.07190 1.39151 A26 1.64265 0.00039 0.00000 -0.04235 -0.04278 1.59987 A27 2.27356 -0.00268 0.00000 0.04151 0.04134 2.31491 A28 0.97678 0.00026 0.00000 0.00798 0.00842 0.98520 A29 2.16411 0.00391 0.00000 0.04979 0.04816 2.21227 A30 1.87838 -0.00055 0.00000 -0.00551 -0.00565 1.87272 A31 2.17146 -0.00337 0.00000 -0.06265 -0.06193 2.10953 A32 1.86525 -0.00034 0.00000 -0.00576 -0.00586 1.85940 A33 2.18604 0.00102 0.00000 0.01667 0.01671 2.20276 A34 2.10655 -0.00056 0.00000 -0.01783 -0.01800 2.08854 A35 1.89668 0.00120 0.00000 0.01029 0.01013 1.90681 A36 2.35714 -0.00013 0.00000 -0.00693 -0.00691 2.35024 A37 2.02935 -0.00107 0.00000 -0.00341 -0.00339 2.02596 A38 1.89601 -0.00488 0.00000 -0.01816 -0.01820 1.87781 A39 1.88578 0.00464 0.00000 0.01849 0.01850 1.90428 A40 2.36814 -0.00266 0.00000 -0.01631 -0.01632 2.35182 A41 2.02914 -0.00199 0.00000 -0.00214 -0.00214 2.02701 D1 -0.04143 0.00105 0.00000 0.08300 0.08284 0.04142 D2 2.93898 0.00144 0.00000 0.07337 0.07335 3.01233 D3 -3.01944 0.00044 0.00000 0.05974 0.05900 -2.96044 D4 -0.03903 0.00083 0.00000 0.05011 0.04951 0.01048 D5 0.69264 -0.00372 0.00000 -0.07203 -0.07206 0.62058 D6 -2.92247 -0.00106 0.00000 -0.04432 -0.04401 -2.96648 D7 -2.62078 -0.00233 0.00000 -0.03879 -0.03965 -2.66043 D8 0.04729 0.00033 0.00000 -0.01108 -0.01160 0.03569 D9 -0.55975 0.00134 0.00000 -0.01390 -0.01426 -0.57401 D10 2.88075 0.00155 0.00000 0.03070 0.03048 2.91123 D11 2.74205 0.00107 0.00000 -0.00229 -0.00263 2.73942 D12 -0.10063 0.00127 0.00000 0.04231 0.04210 -0.05853 D13 0.47041 -0.00080 0.00000 -0.05472 -0.05502 0.41539 D14 2.68602 0.00098 0.00000 -0.08808 -0.08817 2.59785 D15 -1.62051 0.00129 0.00000 -0.06032 -0.06045 -1.68096 D16 -2.95742 -0.00117 0.00000 -0.09670 -0.09698 -3.05440 D17 -0.74181 0.00061 0.00000 -0.13005 -0.13013 -0.87194 D18 1.23484 0.00091 0.00000 -0.10230 -0.10241 1.13244 D19 0.15225 -0.00076 0.00000 0.05819 0.05817 0.21041 D20 2.34206 0.00050 0.00000 0.04866 0.04866 2.39071 D21 -1.89862 -0.00014 0.00000 0.04788 0.04799 -1.85063 D22 -2.06391 -0.00219 0.00000 0.09696 0.09689 -1.96702 D23 0.12590 -0.00093 0.00000 0.08743 0.08738 0.21328 D24 2.16841 -0.00158 0.00000 0.08665 0.08671 2.25512 D25 2.22987 -0.00082 0.00000 0.06924 0.06912 2.29899 D26 -1.86351 0.00044 0.00000 0.05972 0.05961 -1.80390 D27 0.17900 -0.00021 0.00000 0.05893 0.05894 0.23795 D28 -0.72001 0.00460 0.00000 0.04267 0.04247 -0.67755 D29 1.50580 0.00716 0.00000 0.02208 0.02228 1.52808 D30 -2.73543 0.00400 0.00000 0.02947 0.02948 -2.70595 D31 -0.72982 0.00393 0.00000 -0.00126 -0.00108 -0.73090 D32 2.86046 0.00152 0.00000 -0.02915 -0.02914 2.83132 D33 -2.91661 0.00275 0.00000 0.00720 0.00736 -2.90925 D34 0.67367 0.00034 0.00000 -0.02068 -0.02070 0.65296 D35 1.34461 0.00243 0.00000 0.00816 0.00820 1.35281 D36 -1.34829 0.00002 0.00000 -0.01972 -0.01987 -1.36816 D37 -1.31653 -0.00364 0.00000 -0.04333 -0.04361 -1.36014 D38 1.17424 0.00067 0.00000 0.03409 0.03457 1.20881 D39 3.07259 -0.00266 0.00000 -0.06458 -0.06478 3.00781 D40 -0.91324 -0.00129 0.00000 0.02718 0.02703 -0.88621 D41 2.74885 -0.00125 0.00000 0.04716 0.04751 2.79636 D42 2.81983 -0.00179 0.00000 -0.04217 -0.04367 2.77616 D43 0.19874 -0.00175 0.00000 -0.02220 -0.02320 0.17554 D44 0.05602 -0.00082 0.00000 0.02212 0.02198 0.07800 D45 -2.56507 -0.00078 0.00000 0.04209 0.04245 -2.52262 D46 1.37539 0.00174 0.00000 -0.05623 -0.05629 1.31910 D47 -1.78402 0.00144 0.00000 -0.05304 -0.05269 -1.83671 D48 -0.07145 0.00075 0.00000 -0.00953 -0.00940 -0.08084 D49 3.05233 0.00045 0.00000 -0.00634 -0.00580 3.04653 D50 -2.83326 -0.00024 0.00000 0.02461 0.02287 -2.81039 D51 0.29052 -0.00055 0.00000 0.02779 0.02647 0.31699 D52 -0.02232 0.00038 0.00000 -0.02865 -0.02893 -0.05124 D53 3.11519 0.00023 0.00000 -0.04649 -0.04647 3.06872 D54 2.62738 0.00091 0.00000 -0.03533 -0.03562 2.59176 D55 -0.51830 0.00076 0.00000 -0.05317 -0.05316 -0.57146 D56 -0.02284 0.00028 0.00000 0.02350 0.02370 0.00086 D57 3.12197 0.00039 0.00000 0.03757 0.03760 -3.12361 D58 0.05722 -0.00066 0.00000 -0.00906 -0.00924 0.04797 D59 -3.07050 -0.00040 0.00000 -0.01133 -0.01187 -3.08237 Item Value Threshold Converged? Maximum Force 0.017328 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.193580 0.001800 NO RMS Displacement 0.049654 0.001200 NO Predicted change in Energy=-2.848765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385814 -0.835529 2.335263 2 6 0 -0.516827 0.555061 2.436138 3 6 0 0.088855 1.347398 1.465234 4 6 0 1.368198 0.924420 0.823871 5 6 0 1.597635 -0.576479 0.875213 6 6 0 0.390488 -1.339628 1.289895 7 1 0 -0.162763 2.418351 1.377270 8 1 0 -1.213712 0.992761 3.165940 9 1 0 -0.978726 -1.507749 2.970776 10 1 0 1.419714 1.302792 -0.235013 11 1 0 2.211724 1.435024 1.369183 12 1 0 1.985671 -0.950050 -0.110505 13 1 0 2.393238 -0.794714 1.643393 14 1 0 0.403288 -2.415970 1.054144 15 6 0 -1.331732 0.590903 -0.083732 16 6 0 -1.029503 -0.774243 -0.241453 17 6 0 -0.146392 -0.877927 -1.439007 18 8 0 0.009702 0.399088 -2.013013 19 1 0 -2.175833 1.013966 0.463999 20 1 0 -1.674897 -1.613922 0.029119 21 6 0 -0.733540 1.310618 -1.233697 22 8 0 -0.758950 2.463520 -1.633070 23 8 0 0.454267 -1.789124 -1.985818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400386 0.000000 3 C 2.397380 1.391870 0.000000 4 C 2.908313 2.507818 1.492305 0.000000 5 C 2.476474 2.861436 2.515123 1.519202 0.000000 6 C 1.396265 2.393103 2.709582 2.509783 1.487132 7 H 3.399299 2.172190 1.103626 2.209507 3.509995 8 H 2.172115 1.099928 2.171371 3.486577 3.951407 9 H 1.098772 2.180452 3.399742 4.004085 3.449098 10 H 3.799825 3.382948 2.159633 1.125635 2.189958 11 H 3.582727 3.059039 2.126847 1.126774 2.160384 12 H 3.408642 3.874693 3.370331 2.183568 1.123284 13 H 2.864172 3.304363 3.151280 2.162810 1.127259 14 H 2.182143 3.403461 3.798790 3.484578 2.200502 15 C 2.963276 2.648603 2.233751 2.867855 3.295989 16 C 2.656607 3.033048 2.943614 3.125595 2.861452 17 C 3.782094 4.148183 3.666337 3.265433 2.913436 18 O 4.537425 4.482913 3.606073 3.188949 3.437312 19 H 3.182205 2.617675 2.498491 3.563381 4.115540 20 H 2.754257 3.440836 3.733987 4.041687 3.535764 21 C 4.179036 3.753068 2.821687 2.966486 3.666472 22 O 5.174033 4.501032 3.400586 3.595851 4.592011 23 O 4.504090 5.098227 4.677719 4.011601 3.311087 6 7 8 9 10 6 C 0.000000 7 H 3.799490 0.000000 8 H 3.396033 2.517169 0.000000 9 H 2.174481 4.315010 2.519098 0.000000 10 H 3.219789 2.519556 4.312486 4.891700 0.000000 11 H 3.319923 2.570056 3.893270 4.626444 1.793937 12 H 2.158125 4.263258 4.974501 4.311956 2.326179 13 H 2.105445 4.114335 4.303871 3.693305 2.979210 14 H 1.101933 4.878062 4.323636 2.531463 4.065002 15 C 2.929137 2.615450 3.276551 3.722763 2.846072 16 C 2.163577 3.682955 3.842729 3.295303 3.211352 17 C 2.819275 4.335566 5.083718 4.531626 2.942418 18 O 3.751978 3.949834 5.354508 5.426893 2.442560 19 H 3.578759 2.618933 2.868207 3.751805 3.674234 20 H 2.435284 4.512569 4.104526 3.024776 4.260704 21 C 3.828285 2.893097 4.437162 5.067633 2.373591 22 O 4.932430 3.069140 5.039885 6.083968 2.836975 23 O 3.307025 5.421617 6.087828 5.167249 3.682031 11 12 13 14 15 11 H 0.000000 12 H 2.815876 0.000000 13 H 2.253857 1.807318 0.000000 14 H 4.266129 2.451380 2.633551 0.000000 15 C 3.921681 3.657925 4.333393 3.653264 0.000000 16 C 4.240350 3.023133 3.907457 2.535099 1.407069 17 C 4.335480 2.513128 3.994726 2.980524 2.323632 18 O 4.166691 3.056823 4.525010 4.181736 2.357619 19 H 4.499701 4.637406 5.053583 4.331812 1.091558 20 H 5.118366 3.722899 4.452719 2.452103 2.234223 21 C 3.932563 3.710296 4.742027 4.518192 1.482647 22 O 4.346979 4.637199 5.593531 5.690460 2.497042 23 O 4.973914 2.562429 4.233159 3.104336 3.531607 16 17 18 19 20 16 C 0.000000 17 C 1.491567 0.000000 18 O 2.365392 1.408765 0.000000 19 H 2.238175 3.364421 3.360094 0.000000 20 H 1.093070 2.243526 3.325716 2.710323 0.000000 21 C 2.327829 2.275220 1.410897 2.247306 3.321715 22 O 3.534531 3.402669 2.235411 2.916584 4.497484 23 O 2.504868 1.220685 2.233081 4.558107 2.936665 21 22 23 21 C 0.000000 22 O 1.220380 0.000000 23 O 3.403670 4.436361 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359720 0.313657 -0.773832 2 6 0 2.190088 -1.049011 -0.499170 3 6 0 1.181286 -1.423993 0.383446 4 6 0 0.801965 -0.544056 1.527474 5 6 0 1.152880 0.916893 1.302840 6 6 0 1.534576 1.218132 -0.102551 7 1 0 0.869214 -2.479522 0.463815 8 1 0 2.730154 -1.803101 -1.090371 9 1 0 3.021677 0.649941 -1.583787 10 1 0 -0.291441 -0.662389 1.767299 11 1 0 1.353250 -0.909117 2.439853 12 1 0 0.310892 1.580716 1.637745 13 1 0 2.046372 1.176288 1.939314 14 1 0 1.500454 2.281984 -0.387701 15 6 0 -0.380394 -0.773516 -1.075211 16 6 0 -0.248059 0.623762 -1.174931 17 6 0 -1.279531 1.213304 -0.273113 18 8 0 -2.048423 0.177426 0.292910 19 1 0 -0.034659 -1.515531 -1.797278 20 1 0 0.081425 1.179879 -2.056393 21 6 0 -1.551626 -1.044634 -0.207481 22 8 0 -2.152000 -2.050064 0.136011 23 8 0 -1.568674 2.347341 0.073914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208291 0.8848418 0.6805900 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 470.9264268503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999573 0.018447 0.002736 0.022479 Ang= 3.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.487644329164E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.004159492 -0.003043171 -0.003966379 2 6 0.000680340 0.002621499 -0.003223990 3 6 0.000291469 -0.000757852 0.002483985 4 6 -0.001295178 0.003337317 0.002152385 5 6 0.000871699 0.000662015 -0.001922882 6 6 -0.001656977 -0.002040842 0.007304690 7 1 0.000329525 -0.001256496 0.000205401 8 1 -0.000202110 0.000016462 -0.000582832 9 1 -0.001162616 0.000770704 -0.000462726 10 1 0.000034734 -0.001170001 0.001002864 11 1 -0.000786862 0.000537936 0.000501584 12 1 -0.000601319 0.000677701 -0.000185203 13 1 0.000851654 -0.000539123 -0.000949169 14 1 -0.000871520 -0.000164576 0.000859228 15 6 -0.001727738 -0.004104237 -0.000893320 16 6 -0.002358644 0.004141747 -0.003600376 17 6 0.001477879 -0.001433301 -0.000648349 18 8 -0.001447989 -0.000647357 -0.000346430 19 1 0.000686572 -0.000218950 0.000350838 20 1 0.001726544 -0.000034289 0.003154940 21 6 0.001291340 0.002332902 -0.000205339 22 8 0.000702641 0.000640168 -0.000121762 23 8 -0.000992935 -0.000328257 -0.000907158 ------------------------------------------------------------------- Cartesian Forces: Max 0.007304690 RMS 0.001898652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008012096 RMS 0.001398852 Search for a saddle point. Step number 37 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21829 0.00193 0.00652 0.00830 0.01115 Eigenvalues --- 0.01469 0.01540 0.02270 0.02480 0.02710 Eigenvalues --- 0.02907 0.03425 0.03979 0.04049 0.04346 Eigenvalues --- 0.05127 0.05320 0.05631 0.06213 0.06389 Eigenvalues --- 0.06871 0.08078 0.08583 0.09374 0.10518 Eigenvalues --- 0.10943 0.11879 0.12330 0.14366 0.15066 Eigenvalues --- 0.15409 0.16096 0.17814 0.20950 0.22969 Eigenvalues --- 0.24034 0.25372 0.29240 0.30999 0.32044 Eigenvalues --- 0.32250 0.33344 0.33663 0.34249 0.34895 Eigenvalues --- 0.35873 0.36178 0.36553 0.37762 0.38557 Eigenvalues --- 0.39746 0.39817 0.42960 0.47887 0.50039 Eigenvalues --- 0.56483 0.63715 0.69577 0.81118 1.16843 Eigenvalues --- 1.19304 1.82734 3.49805 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D13 D42 1 -0.39590 0.34178 0.21540 0.21218 -0.20815 D9 D14 R4 D45 D15 1 -0.20366 0.19173 0.18116 0.16331 0.16129 RFO step: Lambda0=2.555635712D-04 Lambda=-2.27198403D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07233029 RMS(Int)= 0.00194076 Iteration 2 RMS(Cart)= 0.00296110 RMS(Int)= 0.00032729 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00032728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64635 0.00156 0.00000 -0.00365 -0.00333 2.64302 R2 2.63856 -0.00523 0.00000 -0.00457 -0.00441 2.63414 R3 2.07638 -0.00011 0.00000 0.00083 0.00083 2.07721 R4 2.63025 -0.00344 0.00000 0.00301 0.00316 2.63342 R5 2.07856 -0.00025 0.00000 -0.00058 -0.00058 2.07798 R6 2.82005 -0.00210 0.00000 0.00027 0.00017 2.82021 R7 2.08555 -0.00131 0.00000 -0.00137 -0.00137 2.08418 R8 2.87088 0.00224 0.00000 0.00405 0.00373 2.87461 R9 2.12714 0.00178 0.00000 0.00022 0.00022 2.12737 R10 2.12929 -0.00010 0.00000 -0.00176 -0.00176 2.12753 R11 2.81027 0.00263 0.00000 0.00302 0.00286 2.81313 R12 2.12270 -0.00027 0.00000 0.00097 0.00097 2.12367 R13 2.13021 0.00006 0.00000 -0.00142 -0.00142 2.12879 R14 2.08235 -0.00003 0.00000 -0.00068 -0.00068 2.08167 R15 5.37830 0.00036 0.00000 0.02840 0.02840 5.40669 R16 2.65897 -0.00280 0.00000 0.00360 0.00372 2.66269 R17 2.06275 -0.00044 0.00000 0.00166 0.00166 2.06441 R18 2.80180 0.00204 0.00000 0.01114 0.01123 2.81303 R19 2.81865 0.00107 0.00000 -0.00639 -0.00641 2.81224 R20 2.06560 -0.00021 0.00000 -0.00102 -0.00102 2.06459 R21 2.66218 0.00035 0.00000 0.00106 0.00093 2.66311 R22 2.30676 0.00016 0.00000 -0.00028 -0.00028 2.30648 R23 2.66621 0.00066 0.00000 -0.00133 -0.00139 2.66482 R24 2.30618 0.00063 0.00000 -0.00011 -0.00011 2.30607 A1 2.05382 0.00042 0.00000 0.00536 0.00508 2.05890 A2 2.11223 -0.00104 0.00000 -0.01101 -0.01090 2.10133 A3 2.10850 0.00053 0.00000 0.00346 0.00351 2.11201 A4 2.06499 0.00149 0.00000 -0.00037 -0.00059 2.06439 A5 2.09696 -0.00049 0.00000 0.00179 0.00193 2.09889 A6 2.10831 -0.00093 0.00000 -0.00184 -0.00173 2.10658 A7 2.10773 0.00014 0.00000 -0.00900 -0.01002 2.09770 A8 2.10458 -0.00017 0.00000 -0.00352 -0.00348 2.10109 A9 2.02222 0.00013 0.00000 -0.00045 -0.00037 2.02185 A10 1.97683 -0.00054 0.00000 0.00482 0.00357 1.98041 A11 1.92650 0.00021 0.00000 -0.00961 -0.00922 1.91728 A12 1.88110 0.00027 0.00000 -0.00344 -0.00310 1.87801 A13 1.93582 0.00123 0.00000 -0.00729 -0.00688 1.92894 A14 1.89471 -0.00039 0.00000 0.00746 0.00776 1.90247 A15 1.84281 -0.00085 0.00000 0.00887 0.00868 1.85149 A16 1.97558 0.00041 0.00000 0.00676 0.00517 1.98075 A17 1.92952 -0.00015 0.00000 -0.00841 -0.00797 1.92155 A18 1.89746 -0.00028 0.00000 0.00410 0.00444 1.90190 A19 1.93311 0.00054 0.00000 -0.00666 -0.00610 1.92701 A20 1.85827 -0.00046 0.00000 0.00780 0.00816 1.86644 A21 1.86482 -0.00012 0.00000 -0.00325 -0.00342 1.86139 A22 2.06554 -0.00065 0.00000 0.01214 0.01129 2.07683 A23 2.11681 -0.00055 0.00000 -0.00910 -0.00889 2.10792 A24 2.01769 0.00169 0.00000 0.00555 0.00594 2.02362 A25 1.39151 0.00801 0.00000 -0.02779 -0.02779 1.36372 A26 1.59987 0.00130 0.00000 0.06617 0.06653 1.66640 A27 2.31491 -0.00215 0.00000 -0.03498 -0.03542 2.27949 A28 0.98520 0.00121 0.00000 0.00723 0.00824 0.99344 A29 2.21227 0.00022 0.00000 -0.01071 -0.01121 2.20106 A30 1.87272 0.00045 0.00000 -0.00442 -0.00495 1.86777 A31 2.10953 -0.00061 0.00000 -0.00786 -0.00839 2.10114 A32 1.85940 0.00097 0.00000 0.00706 0.00705 1.86645 A33 2.20276 -0.00066 0.00000 0.00033 -0.00014 2.20262 A34 2.08854 -0.00012 0.00000 0.01087 0.01070 2.09925 A35 1.90681 -0.00092 0.00000 -0.00246 -0.00254 1.90427 A36 2.35024 0.00054 0.00000 0.00228 0.00228 2.35252 A37 2.02596 0.00039 0.00000 0.00041 0.00041 2.02637 A38 1.87781 0.00066 0.00000 0.00502 0.00487 1.88269 A39 1.90428 -0.00109 0.00000 -0.00205 -0.00194 1.90234 A40 2.35182 0.00094 0.00000 0.00235 0.00230 2.35412 A41 2.02701 0.00014 0.00000 -0.00028 -0.00033 2.02668 D1 0.04142 -0.00073 0.00000 -0.02470 -0.02469 0.01673 D2 3.01233 -0.00041 0.00000 -0.02759 -0.02743 2.98490 D3 -2.96044 -0.00008 0.00000 -0.00734 -0.00756 -2.96800 D4 0.01048 0.00024 0.00000 -0.01023 -0.01030 0.00017 D5 0.62058 -0.00104 0.00000 -0.00675 -0.00699 0.61359 D6 -2.96648 0.00062 0.00000 0.01655 0.01629 -2.95019 D7 -2.66043 -0.00181 0.00000 -0.02529 -0.02543 -2.68587 D8 0.03569 -0.00016 0.00000 -0.00199 -0.00216 0.03353 D9 -0.57401 0.00089 0.00000 -0.01032 -0.01002 -0.58403 D10 2.91123 0.00051 0.00000 0.03408 0.03423 2.94545 D11 2.73942 0.00053 0.00000 -0.00777 -0.00764 2.73178 D12 -0.05853 0.00015 0.00000 0.03663 0.03661 -0.02192 D13 0.41539 -0.00081 0.00000 0.07825 0.07816 0.49355 D14 2.59785 0.00058 0.00000 0.06468 0.06456 2.66241 D15 -1.68096 -0.00017 0.00000 0.06826 0.06833 -1.61263 D16 -3.05440 -0.00051 0.00000 0.03536 0.03536 -3.01904 D17 -0.87194 0.00088 0.00000 0.02180 0.02176 -0.85018 D18 1.13244 0.00013 0.00000 0.02538 0.02553 1.15796 D19 0.21041 -0.00079 0.00000 -0.10549 -0.10552 0.10490 D20 2.39071 0.00011 0.00000 -0.11579 -0.11592 2.27479 D21 -1.85063 -0.00028 0.00000 -0.12210 -0.12199 -1.97262 D22 -1.96702 -0.00163 0.00000 -0.09064 -0.09061 -2.05763 D23 0.21328 -0.00073 0.00000 -0.10095 -0.10102 0.11226 D24 2.25512 -0.00112 0.00000 -0.10725 -0.10709 2.14803 D25 2.29899 -0.00105 0.00000 -0.10166 -0.10177 2.19721 D26 -1.80390 -0.00015 0.00000 -0.11196 -0.11218 -1.91608 D27 0.23795 -0.00054 0.00000 -0.11827 -0.11825 0.11970 D28 -0.67755 0.00170 0.00000 -0.00460 -0.00416 -0.68171 D29 1.52808 0.00207 0.00000 -0.01092 -0.01135 1.51673 D30 -2.70595 0.00175 0.00000 -0.00070 -0.00070 -2.70665 D31 -0.73090 0.00169 0.00000 0.07760 0.07764 -0.65326 D32 2.83132 0.00065 0.00000 0.05944 0.05930 2.89062 D33 -2.90925 0.00116 0.00000 0.08886 0.08906 -2.82019 D34 0.65296 0.00012 0.00000 0.07069 0.07072 0.72368 D35 1.35281 0.00128 0.00000 0.09172 0.09167 1.44448 D36 -1.36816 0.00025 0.00000 0.07355 0.07333 -1.29483 D37 -1.36014 -0.00209 0.00000 0.05738 0.05798 -1.30216 D38 1.20881 -0.00258 0.00000 0.09942 0.09910 1.30791 D39 3.00781 -0.00149 0.00000 0.11018 0.10990 3.11770 D40 -0.88621 -0.00233 0.00000 -0.06656 -0.06588 -0.95208 D41 2.79636 -0.00273 0.00000 -0.10441 -0.10372 2.69264 D42 2.77616 -0.00067 0.00000 -0.09008 -0.09018 2.68597 D43 0.17554 -0.00107 0.00000 -0.12792 -0.12803 0.04751 D44 0.07800 -0.00065 0.00000 -0.03433 -0.03457 0.04343 D45 -2.52262 -0.00105 0.00000 -0.07217 -0.07241 -2.59503 D46 1.31910 0.00265 0.00000 0.12327 0.12324 1.44234 D47 -1.83671 0.00170 0.00000 0.12585 0.12576 -1.71095 D48 -0.08084 0.00080 0.00000 0.03260 0.03268 -0.04816 D49 3.04653 -0.00016 0.00000 0.03517 0.03520 3.08173 D50 -2.81039 0.00058 0.00000 0.08534 0.08540 -2.72499 D51 0.31699 -0.00037 0.00000 0.08792 0.08792 0.40490 D52 -0.05124 0.00037 0.00000 0.02576 0.02597 -0.02527 D53 3.06872 0.00091 0.00000 0.03985 0.03985 3.10857 D54 2.59176 0.00050 0.00000 0.05682 0.05719 2.64894 D55 -0.57146 0.00104 0.00000 0.07091 0.07106 -0.50040 D56 0.00086 0.00006 0.00000 -0.00588 -0.00587 -0.00501 D57 -3.12361 -0.00037 0.00000 -0.01707 -0.01687 -3.14048 D58 0.04797 -0.00057 0.00000 -0.01569 -0.01581 0.03216 D59 -3.08237 0.00017 0.00000 -0.01775 -0.01783 -3.10020 Item Value Threshold Converged? Maximum Force 0.008012 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.277892 0.001800 NO RMS Displacement 0.072640 0.001200 NO Predicted change in Energy=-1.353394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363989 -0.852916 2.329538 2 6 0 -0.544139 0.530227 2.432545 3 6 0 0.055221 1.347190 1.475830 4 6 0 1.367665 0.963922 0.877635 5 6 0 1.603127 -0.538576 0.845504 6 6 0 0.423607 -1.333519 1.284669 7 1 0 -0.209325 2.415875 1.410134 8 1 0 -1.271665 0.942576 3.146578 9 1 0 -0.947439 -1.538313 2.960475 10 1 0 1.458379 1.399770 -0.156351 11 1 0 2.176625 1.448705 1.492520 12 1 0 1.929444 -0.856416 -0.181831 13 1 0 2.448645 -0.791810 1.545496 14 1 0 0.452892 -2.409330 1.049643 15 6 0 -1.292146 0.615020 -0.088004 16 6 0 -1.041581 -0.765162 -0.221031 17 6 0 -0.210421 -0.939138 -1.443148 18 8 0 -0.001703 0.319330 -2.042065 19 1 0 -2.148488 1.068203 0.416696 20 1 0 -1.688489 -1.574719 0.125026 21 6 0 -0.667614 1.286150 -1.260800 22 8 0 -0.621729 2.434021 -1.672469 23 8 0 0.307213 -1.892522 -2.002459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398625 0.000000 3 C 2.396878 1.393544 0.000000 4 C 2.899577 2.502165 1.492393 0.000000 5 C 2.484091 2.876072 2.519808 1.521176 0.000000 6 C 1.393929 2.393262 2.712646 2.516973 1.488646 7 H 3.399150 2.170966 1.102900 2.208760 3.511776 8 H 2.171456 1.099622 2.171575 3.480606 3.969027 9 H 1.099211 2.172607 3.396414 3.994885 3.460919 10 H 3.817757 3.386527 2.153051 1.125754 2.186745 11 H 3.528850 3.021557 2.123897 1.125840 2.167214 12 H 3.401003 3.856988 3.334131 2.179839 1.123799 13 H 2.920508 3.389896 3.210709 2.167292 1.126507 14 H 2.174362 3.398159 3.801476 3.499318 2.205546 15 C 2.976714 2.630566 2.190217 2.851103 3.253433 16 C 2.640499 2.994487 2.923071 3.162478 2.860650 17 C 3.776794 4.158293 3.717296 3.390874 2.947428 18 O 4.540520 4.512300 3.665422 3.288665 3.413142 19 H 3.245627 2.631920 2.460881 3.547770 4.103685 20 H 2.671174 3.326406 3.660976 4.043661 3.525254 21 C 4.190264 3.771931 2.831141 2.969696 3.594775 22 O 5.185214 4.525659 3.398713 3.552732 4.486257 23 O 4.505274 5.124820 4.760013 4.192705 3.409319 6 7 8 9 10 6 C 0.000000 7 H 3.804511 0.000000 8 H 3.394298 2.512850 0.000000 9 H 2.174864 4.310914 2.508898 0.000000 10 H 3.258551 2.503514 4.309467 4.912728 0.000000 11 H 3.295003 2.575842 3.857820 4.564751 1.799180 12 H 2.155410 4.220969 4.955984 4.314572 2.304979 13 H 2.112406 4.168018 4.405935 3.754041 2.946173 14 H 1.101574 4.883758 4.313526 2.524059 4.120033 15 C 2.936809 2.580698 3.251190 3.748185 2.861100 16 C 2.176451 3.670470 3.782870 3.275455 3.307705 17 C 2.828164 4.404240 5.072738 4.504897 3.148210 18 O 3.738977 4.044291 5.378034 5.419470 2.618226 19 H 3.624544 2.561932 2.869992 3.835004 3.667125 20 H 2.421549 4.445703 3.954781 2.930913 4.339301 21 C 3.812196 2.936017 4.461827 5.086753 2.398450 22 O 4.902218 3.110120 5.086260 6.111440 2.774010 23 O 3.336352 5.520407 6.086314 5.131309 3.946199 11 12 13 14 15 11 H 0.000000 12 H 2.859744 0.000000 13 H 2.257589 1.804828 0.000000 14 H 4.248745 2.471493 2.616347 0.000000 15 C 3.901982 3.542961 4.317525 3.672342 0.000000 16 C 4.265480 2.972685 3.911906 2.559561 1.409036 17 C 4.474140 2.485314 4.003040 2.969084 2.328508 18 O 4.302777 2.927828 4.484354 4.148602 2.360303 19 H 4.473118 4.548838 5.086008 4.388740 1.092437 20 H 5.094138 3.701291 4.443710 2.477298 2.235492 21 C 3.961930 3.535460 4.680202 4.500028 1.488591 22 O 4.338062 4.422382 5.494404 5.658865 2.503747 23 O 5.183954 2.649497 4.287807 3.098974 3.537069 16 17 18 19 20 16 C 0.000000 17 C 1.488175 0.000000 18 O 2.360854 1.409256 0.000000 19 H 2.234539 3.353288 3.348881 0.000000 20 H 1.092533 2.246735 3.336007 2.698463 0.000000 21 C 2.329989 2.279075 1.410161 2.248218 3.338752 22 O 3.538039 3.405872 2.234492 2.925930 4.520946 23 O 2.502733 1.220539 2.233671 4.544081 2.934283 21 22 23 21 C 0.000000 22 O 1.220322 0.000000 23 O 3.406509 4.437432 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338771 0.500444 -0.730863 2 6 0 2.240852 -0.888998 -0.604319 3 6 0 1.268047 -1.407415 0.248241 4 6 0 0.889236 -0.671570 1.490123 5 6 0 1.078978 0.833986 1.383938 6 6 0 1.468528 1.288240 0.020864 7 1 0 1.034048 -2.485155 0.237703 8 1 0 2.801604 -1.548054 -1.282825 9 1 0 2.976050 0.944566 -1.508614 10 1 0 -0.173104 -0.916606 1.770680 11 1 0 1.531380 -1.063838 2.327555 12 1 0 0.148621 1.365314 1.723127 13 1 0 1.903922 1.149357 2.083242 14 1 0 1.378657 2.369263 -0.170910 15 6 0 -0.342284 -0.744830 -1.080243 16 6 0 -0.265661 0.661053 -1.135062 17 6 0 -1.344294 1.188687 -0.255962 18 8 0 -2.069400 0.107671 0.284066 19 1 0 -0.008562 -1.438519 -1.855384 20 1 0 0.099385 1.255076 -1.976195 21 6 0 -1.505976 -1.084298 -0.216250 22 8 0 -2.052580 -2.121004 0.123826 23 8 0 -1.709168 2.302933 0.083210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2178538 0.8796966 0.6761961 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 470.3878699660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999389 -0.026316 -0.000823 -0.022967 Ang= -4.00 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) = -0.500498684114E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 0.000958936 -0.000605262 -0.000925902 2 6 0.000759249 0.001566954 -0.001487878 3 6 0.000940998 -0.000754349 0.002079950 4 6 -0.002482529 0.001810688 0.000387210 5 6 -0.000085387 0.000651863 -0.001932230 6 6 0.000003681 -0.000269167 0.003738321 7 1 0.000063428 -0.000640084 -0.000324188 8 1 0.000031784 0.000007332 -0.000025288 9 1 -0.000444468 -0.000015955 -0.000428531 10 1 0.000333452 -0.001037562 0.000762851 11 1 -0.000289272 0.000167567 0.000272382 12 1 -0.000389400 0.000142575 -0.000067112 13 1 0.000324251 -0.000322548 -0.000469584 14 1 -0.000196125 -0.000263664 -0.000000277 15 6 -0.000871863 -0.002146589 -0.002692829 16 6 -0.000769024 0.002055389 -0.000904097 17 6 0.000609105 -0.000228333 -0.000162420 18 8 -0.000336700 0.000174079 -0.000097836 19 1 0.000825835 0.000114090 0.000602911 20 1 0.000468777 0.000081384 0.000918657 21 6 0.000492072 -0.000349959 0.000979028 22 8 0.000340870 0.000098837 0.000294160 23 8 -0.000287669 -0.000237286 -0.000517300 ------------------------------------------------------------------- Cartesian Forces: Max 0.003738321 RMS 0.000988869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006426480 RMS 0.000809759 Search for a saddle point. Step number 38 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 29 30 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21794 0.00203 0.00692 0.01018 0.01138 Eigenvalues --- 0.01425 0.01447 0.02261 0.02541 0.02697 Eigenvalues --- 0.02869 0.03448 0.03966 0.04042 0.04361 Eigenvalues --- 0.05143 0.05316 0.05660 0.06194 0.06539 Eigenvalues --- 0.06822 0.08069 0.08582 0.09350 0.10640 Eigenvalues --- 0.10966 0.11939 0.12394 0.14347 0.15043 Eigenvalues --- 0.15535 0.16091 0.17841 0.20968 0.22995 Eigenvalues --- 0.24133 0.25289 0.29240 0.30991 0.32024 Eigenvalues --- 0.32248 0.33342 0.33663 0.34247 0.34852 Eigenvalues --- 0.35864 0.36165 0.36547 0.37731 0.38579 Eigenvalues --- 0.39740 0.39793 0.42969 0.47842 0.49980 Eigenvalues --- 0.56482 0.63669 0.69510 0.81253 1.16840 Eigenvalues --- 1.19303 1.81830 3.49514 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D13 D9 1 0.39817 -0.34132 -0.22756 -0.21039 0.19948 D14 D42 R4 D45 D15 1 -0.19375 0.19153 -0.18138 -0.17336 -0.15707 RFO step: Lambda0=7.348326089D-05 Lambda=-5.90919030D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04844974 RMS(Int)= 0.00098446 Iteration 2 RMS(Cart)= 0.00161915 RMS(Int)= 0.00016753 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00016752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64302 0.00038 0.00000 -0.00209 -0.00192 2.64110 R2 2.63414 -0.00158 0.00000 0.00195 0.00203 2.63618 R3 2.07721 0.00000 0.00000 0.00024 0.00024 2.07744 R4 2.63342 -0.00188 0.00000 -0.00187 -0.00179 2.63162 R5 2.07798 -0.00003 0.00000 -0.00001 -0.00001 2.07797 R6 2.82021 -0.00142 0.00000 -0.00228 -0.00237 2.81785 R7 2.08418 -0.00062 0.00000 -0.00130 -0.00130 2.08288 R8 2.87461 0.00031 0.00000 -0.00105 -0.00122 2.87338 R9 2.12737 0.00024 0.00000 -0.00058 -0.00058 2.12678 R10 2.12753 0.00001 0.00000 0.00068 0.00068 2.12821 R11 2.81313 0.00076 0.00000 0.00266 0.00261 2.81574 R12 2.12367 -0.00009 0.00000 0.00065 0.00065 2.12433 R13 2.12879 0.00002 0.00000 -0.00072 -0.00072 2.12807 R14 2.08167 0.00025 0.00000 0.00159 0.00159 2.08326 R15 5.40669 -0.00037 0.00000 0.05927 0.05927 5.46596 R16 2.66269 -0.00160 0.00000 0.00130 0.00125 2.66394 R17 2.06441 -0.00032 0.00000 -0.00019 -0.00019 2.06422 R18 2.81303 -0.00064 0.00000 -0.00396 -0.00398 2.80905 R19 2.81224 0.00067 0.00000 0.00098 0.00098 2.81322 R20 2.06459 -0.00005 0.00000 0.00060 0.00060 2.06518 R21 2.66311 -0.00005 0.00000 0.00004 0.00008 2.66319 R22 2.30648 0.00030 0.00000 -0.00017 -0.00017 2.30632 R23 2.66482 -0.00013 0.00000 -0.00070 -0.00066 2.66415 R24 2.30607 0.00001 0.00000 0.00044 0.00044 2.30651 A1 2.05890 -0.00011 0.00000 0.00208 0.00193 2.06083 A2 2.10133 0.00010 0.00000 0.00302 0.00310 2.10443 A3 2.11201 -0.00003 0.00000 -0.00565 -0.00558 2.10643 A4 2.06439 0.00034 0.00000 -0.00301 -0.00314 2.06125 A5 2.09889 -0.00013 0.00000 0.00152 0.00161 2.10050 A6 2.10658 -0.00020 0.00000 0.00211 0.00217 2.10875 A7 2.09770 0.00047 0.00000 -0.00555 -0.00605 2.09165 A8 2.10109 -0.00013 0.00000 0.00289 0.00305 2.10414 A9 2.02185 -0.00028 0.00000 -0.00116 -0.00090 2.02095 A10 1.98041 -0.00009 0.00000 0.00252 0.00179 1.98220 A11 1.91728 0.00118 0.00000 0.00479 0.00508 1.92236 A12 1.87801 -0.00053 0.00000 -0.00946 -0.00927 1.86873 A13 1.92894 -0.00005 0.00000 -0.00737 -0.00716 1.92178 A14 1.90247 0.00028 0.00000 0.00379 0.00401 1.90648 A15 1.85149 -0.00087 0.00000 0.00595 0.00584 1.85733 A16 1.98075 -0.00019 0.00000 0.00027 -0.00060 1.98016 A17 1.92155 0.00003 0.00000 -0.00027 -0.00003 1.92153 A18 1.90190 0.00018 0.00000 0.00345 0.00366 1.90557 A19 1.92701 0.00053 0.00000 -0.00398 -0.00373 1.92329 A20 1.86644 -0.00047 0.00000 0.00649 0.00676 1.87319 A21 1.86139 -0.00010 0.00000 -0.00607 -0.00617 1.85522 A22 2.07683 0.00003 0.00000 0.01001 0.00959 2.08642 A23 2.10792 -0.00012 0.00000 -0.00029 -0.00013 2.10779 A24 2.02362 0.00029 0.00000 -0.00611 -0.00590 2.01772 A25 1.36372 0.00643 0.00000 -0.03001 -0.03001 1.33371 A26 1.66640 0.00079 0.00000 0.04425 0.04422 1.71062 A27 2.27949 -0.00091 0.00000 -0.03843 -0.03843 2.24105 A28 0.99344 -0.00064 0.00000 -0.00355 -0.00325 0.99019 A29 2.20106 0.00026 0.00000 -0.00254 -0.00239 2.19866 A30 1.86777 0.00017 0.00000 -0.00025 -0.00035 1.86742 A31 2.10114 -0.00016 0.00000 0.00015 0.00008 2.10123 A32 1.86645 0.00026 0.00000 0.00025 0.00008 1.86653 A33 2.20262 -0.00041 0.00000 -0.00864 -0.00858 2.19404 A34 2.09925 0.00020 0.00000 0.00588 0.00597 2.10522 A35 1.90427 -0.00043 0.00000 -0.00033 -0.00041 1.90386 A36 2.35252 0.00034 0.00000 -0.00022 -0.00018 2.35234 A37 2.02637 0.00008 0.00000 0.00057 0.00061 2.02697 A38 1.88269 -0.00021 0.00000 -0.00078 -0.00083 1.88185 A39 1.90234 0.00023 0.00000 0.00257 0.00246 1.90481 A40 2.35412 -0.00020 0.00000 -0.00181 -0.00176 2.35236 A41 2.02668 -0.00004 0.00000 -0.00075 -0.00070 2.02598 D1 0.01673 -0.00015 0.00000 -0.00994 -0.00993 0.00680 D2 2.98490 -0.00007 0.00000 -0.00570 -0.00556 2.97934 D3 -2.96800 0.00011 0.00000 -0.00547 -0.00557 -2.97357 D4 0.00017 0.00019 0.00000 -0.00123 -0.00121 -0.00104 D5 0.61359 -0.00046 0.00000 -0.01102 -0.01122 0.60237 D6 -2.95019 0.00016 0.00000 -0.00274 -0.00287 -2.95306 D7 -2.68587 -0.00071 0.00000 -0.01469 -0.01476 -2.70063 D8 0.03353 -0.00010 0.00000 -0.00641 -0.00641 0.02712 D9 -0.58403 0.00017 0.00000 -0.01466 -0.01443 -0.59846 D10 2.94545 0.00008 0.00000 -0.00302 -0.00282 2.94263 D11 2.73178 0.00008 0.00000 -0.01885 -0.01875 2.71303 D12 -0.02192 -0.00001 0.00000 -0.00721 -0.00714 -0.02906 D13 0.49355 -0.00013 0.00000 0.06181 0.06182 0.55537 D14 2.66241 0.00065 0.00000 0.05767 0.05765 2.72006 D15 -1.61263 -0.00006 0.00000 0.06202 0.06209 -1.55054 D16 -3.01904 -0.00002 0.00000 0.05160 0.05167 -2.96738 D17 -0.85018 0.00076 0.00000 0.04747 0.04749 -0.80269 D18 1.15796 0.00005 0.00000 0.05181 0.05193 1.20989 D19 0.10490 -0.00030 0.00000 -0.07827 -0.07820 0.02669 D20 2.27479 0.00028 0.00000 -0.08353 -0.08357 2.19122 D21 -1.97262 0.00028 0.00000 -0.08900 -0.08890 -2.06152 D22 -2.05763 -0.00175 0.00000 -0.08075 -0.08068 -2.13831 D23 0.11226 -0.00116 0.00000 -0.08601 -0.08604 0.02622 D24 2.14803 -0.00116 0.00000 -0.09148 -0.09138 2.05666 D25 2.19721 -0.00083 0.00000 -0.08598 -0.08600 2.11121 D26 -1.91608 -0.00025 0.00000 -0.09124 -0.09137 -2.00744 D27 0.11970 -0.00025 0.00000 -0.09671 -0.09670 0.02300 D28 -0.68171 -0.00108 0.00000 -0.01884 -0.01854 -0.70025 D29 1.51673 -0.00038 0.00000 -0.01742 -0.01771 1.49901 D30 -2.70665 -0.00057 0.00000 -0.01335 -0.01336 -2.72001 D31 -0.65326 0.00065 0.00000 0.05921 0.05921 -0.59405 D32 2.89062 0.00015 0.00000 0.05018 0.05014 2.94076 D33 -2.82019 0.00033 0.00000 0.06247 0.06257 -2.75763 D34 0.72368 -0.00016 0.00000 0.05344 0.05350 0.77719 D35 1.44448 0.00044 0.00000 0.06809 0.06805 1.51253 D36 -1.29483 -0.00005 0.00000 0.05907 0.05899 -1.23584 D37 -1.30216 -0.00159 0.00000 0.04427 0.04440 -1.25775 D38 1.30791 -0.00108 0.00000 0.05766 0.05738 1.36529 D39 3.11770 -0.00134 0.00000 0.07305 0.07319 -3.09229 D40 -0.95208 -0.00005 0.00000 -0.03985 -0.03955 -0.99164 D41 2.69264 -0.00023 0.00000 -0.03706 -0.03679 2.65584 D42 2.68597 0.00001 0.00000 -0.03535 -0.03544 2.65053 D43 0.04751 -0.00017 0.00000 -0.03256 -0.03268 0.01483 D44 0.04343 -0.00049 0.00000 -0.03017 -0.03022 0.01321 D45 -2.59503 -0.00067 0.00000 -0.02737 -0.02746 -2.62249 D46 1.44234 0.00109 0.00000 0.07926 0.07934 1.52168 D47 -1.71095 0.00087 0.00000 0.08065 0.08068 -1.63027 D48 -0.04816 0.00045 0.00000 0.02521 0.02526 -0.02290 D49 3.08173 0.00023 0.00000 0.02660 0.02661 3.10834 D50 -2.72499 -0.00016 0.00000 0.03095 0.03097 -2.69402 D51 0.40490 -0.00038 0.00000 0.03235 0.03232 0.43722 D52 -0.02527 0.00038 0.00000 0.02577 0.02582 0.00055 D53 3.10857 0.00042 0.00000 0.02879 0.02880 3.13737 D54 2.64894 0.00034 0.00000 0.01828 0.01832 2.66726 D55 -0.50040 0.00038 0.00000 0.02131 0.02130 -0.47910 D56 -0.00501 -0.00010 0.00000 -0.00984 -0.00988 -0.01489 D57 -3.14048 -0.00013 0.00000 -0.01223 -0.01223 3.13048 D58 0.03216 -0.00022 0.00000 -0.00896 -0.00898 0.02318 D59 -3.10020 -0.00004 0.00000 -0.01005 -0.01003 -3.11024 Item Value Threshold Converged? Maximum Force 0.006426 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.182953 0.001800 NO RMS Displacement 0.048901 0.001200 NO Predicted change in Energy=-3.043719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354814 -0.853239 2.328635 2 6 0 -0.556062 0.525400 2.438957 3 6 0 0.035303 1.352827 1.487656 4 6 0 1.362511 0.991333 0.912036 5 6 0 1.594060 -0.508159 0.812444 6 6 0 0.433712 -1.319548 1.276579 7 1 0 -0.242851 2.417232 1.420208 8 1 0 -1.288737 0.924377 3.155309 9 1 0 -0.924589 -1.553504 2.955951 10 1 0 1.490302 1.470545 -0.098236 11 1 0 2.147341 1.444299 1.580757 12 1 0 1.866245 -0.787768 -0.241803 13 1 0 2.477233 -0.789441 1.452012 14 1 0 0.479403 -2.395273 1.039844 15 6 0 -1.272712 0.614926 -0.096786 16 6 0 -1.048864 -0.772308 -0.209585 17 6 0 -0.239755 -0.982475 -1.441404 18 8 0 0.010734 0.265364 -2.046615 19 1 0 -2.129722 1.089388 0.386560 20 1 0 -1.712006 -1.557688 0.161544 21 6 0 -0.618623 1.257151 -1.266979 22 8 0 -0.524915 2.402552 -1.678111 23 8 0 0.230897 -1.957424 -2.004842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397611 0.000000 3 C 2.392940 1.392596 0.000000 4 C 2.891090 2.495898 1.491139 0.000000 5 C 2.493195 2.887354 2.519703 1.520530 0.000000 6 C 1.395004 2.394704 2.710143 2.517088 1.490027 7 H 3.396138 2.171401 1.102215 2.206494 3.507354 8 H 2.171525 1.099616 2.172031 3.473596 3.981419 9 H 1.099336 2.173691 3.394708 3.985550 3.468568 10 H 3.833292 3.393856 2.155443 1.125445 2.180682 11 H 3.478330 2.981488 2.116067 1.126199 2.169912 12 H 3.397725 3.844276 3.305378 2.179517 1.124145 13 H 2.965303 3.450181 3.248631 2.169178 1.126127 14 H 2.175952 3.400005 3.800791 3.502187 2.203490 15 C 2.980052 2.636587 2.183084 2.846718 3.210358 16 C 2.632644 2.990263 2.927839 3.191111 2.845938 17 C 3.774007 4.175037 3.756152 3.464369 2.944092 18 O 4.530751 4.528712 3.697871 3.332859 3.358493 19 H 3.270436 2.647040 2.443183 3.532907 4.074320 20 H 2.652264 3.295766 3.644552 4.063669 3.529200 21 C 4.177533 3.778007 2.832806 2.956968 3.512305 22 O 5.165571 4.524922 3.381988 3.501825 4.377802 23 O 4.510133 5.150832 4.815969 4.299290 3.449011 6 7 8 9 10 6 C 0.000000 7 H 3.800249 0.000000 8 H 3.395829 2.516559 0.000000 9 H 2.172557 4.311614 2.512417 0.000000 10 H 3.284985 2.491127 4.313574 4.929973 0.000000 11 H 3.266175 2.585613 3.815254 4.507187 1.803166 12 H 2.154165 4.181219 4.942239 4.312857 2.293888 13 H 2.118435 4.205071 4.474474 3.797106 2.912875 14 H 1.102413 4.881243 4.315274 2.520166 4.154720 15 C 2.922363 2.571029 3.266824 3.760649 2.892462 16 C 2.169375 3.671382 3.776081 3.262871 3.389713 17 C 2.820392 4.443742 5.085884 4.486847 3.288541 18 O 3.706006 4.088240 5.402123 5.404514 2.727226 19 H 3.628540 2.528217 2.898354 3.878014 3.672177 20 H 2.429840 4.420706 3.911833 2.903231 4.415027 21 C 3.770475 2.950927 4.485134 5.081982 2.420550 22 O 4.848009 3.111166 5.111788 6.106115 2.725021 23 O 3.348992 5.576111 6.102559 5.109576 4.119735 11 12 13 14 15 11 H 0.000000 12 H 2.895317 0.000000 13 H 2.261636 1.800644 0.000000 14 H 4.221009 2.479924 2.596132 0.000000 15 C 3.898560 3.441167 4.293379 3.663759 0.000000 16 C 4.281868 2.915328 3.898019 2.555521 1.409698 17 C 4.552023 2.431499 3.973806 2.944448 2.329525 18 O 4.371819 2.794522 4.408698 4.101813 2.360352 19 H 4.454810 4.459406 5.088145 4.401951 1.092338 20 H 5.091232 3.682302 4.450307 2.505042 2.231584 21 C 3.974315 3.377461 4.600628 4.457275 1.486486 22 O 4.321969 4.237778 5.385107 5.604913 2.501079 23 O 5.301037 2.674091 4.284862 3.086029 3.538149 16 17 18 19 20 16 C 0.000000 17 C 1.488693 0.000000 18 O 2.360972 1.409300 0.000000 19 H 2.233731 3.347543 3.343786 0.000000 20 H 1.092848 2.251186 3.341754 2.689262 0.000000 21 C 2.328496 2.278133 1.409809 2.246277 3.340582 22 O 3.537064 3.405253 2.233895 2.926205 4.525154 23 O 2.503045 1.220451 2.234055 4.535900 2.937327 21 22 23 21 C 0.000000 22 O 1.220554 0.000000 23 O 3.405821 4.437048 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308938 0.650347 -0.687783 2 6 0 2.291661 -0.746626 -0.649241 3 6 0 1.350535 -1.368710 0.167224 4 6 0 0.952319 -0.734799 1.456828 5 6 0 0.992712 0.784869 1.425384 6 6 0 1.387680 1.340354 0.100387 7 1 0 1.172526 -2.453789 0.091106 8 1 0 2.891402 -1.329601 -1.363108 9 1 0 2.921658 1.181746 -1.429895 10 1 0 -0.071416 -1.088430 1.762666 11 1 0 1.666376 -1.108698 2.243369 12 1 0 -0.001245 1.204286 1.741362 13 1 0 1.744346 1.150704 2.179952 14 1 0 1.239693 2.425622 -0.024546 15 6 0 -0.306585 -0.718167 -1.096344 16 6 0 -0.288644 0.691306 -1.114052 17 6 0 -1.405268 1.150395 -0.243078 18 8 0 -2.072494 0.025551 0.281957 19 1 0 0.042918 -1.374434 -1.896571 20 1 0 0.066434 1.314395 -1.938671 21 6 0 -1.443756 -1.127380 -0.230880 22 8 0 -1.927960 -2.196552 0.104038 23 8 0 -1.838326 2.239584 0.096963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2180882 0.8811716 0.6765081 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 470.5216267064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999549 -0.018049 0.001158 -0.023985 Ang= -3.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503544800872E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 0.001405639 -0.000945559 -0.000736085 2 6 -0.000442127 -0.000493690 0.000153958 3 6 0.000890112 0.000402207 -0.000472611 4 6 -0.001356452 0.001632178 -0.000182552 5 6 -0.000516942 -0.000419382 -0.000665921 6 6 0.000032982 -0.000117524 0.001652742 7 1 -0.000069265 -0.000075140 -0.000046910 8 1 -0.000043298 -0.000040941 -0.000121848 9 1 -0.000349388 0.000221844 -0.000085140 10 1 -0.000008056 -0.000415829 0.000820700 11 1 0.000198135 -0.000037623 -0.000281917 12 1 -0.000092749 0.000124072 -0.000034505 13 1 -0.000038370 -0.000124081 0.000038425 14 1 -0.000404083 0.000048137 0.000360247 15 6 -0.000490199 -0.001170590 -0.000477242 16 6 -0.000526241 0.000977110 -0.000373149 17 6 0.000294725 -0.000340809 0.000397822 18 8 -0.000212591 -0.000205823 0.000131941 19 1 0.000444711 0.000182705 0.000588230 20 1 0.000725714 -0.000242144 0.000178353 21 6 0.000310428 0.001103850 -0.000501510 22 8 0.000373697 0.000181710 0.000032581 23 8 -0.000126382 -0.000244679 -0.000375610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652742 RMS 0.000559040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549307 RMS 0.000367763 Search for a saddle point. Step number 39 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 25 29 30 35 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20973 0.00195 0.00771 0.00867 0.01096 Eigenvalues --- 0.01377 0.01721 0.02285 0.02554 0.02617 Eigenvalues --- 0.02985 0.03369 0.03899 0.03980 0.04355 Eigenvalues --- 0.05174 0.05426 0.05666 0.06203 0.06531 Eigenvalues --- 0.06929 0.07735 0.08541 0.09343 0.10706 Eigenvalues --- 0.10837 0.11993 0.12491 0.14344 0.14978 Eigenvalues --- 0.15570 0.16057 0.17850 0.20918 0.22858 Eigenvalues --- 0.24232 0.25305 0.29282 0.30984 0.31893 Eigenvalues --- 0.32235 0.33339 0.33659 0.34241 0.34843 Eigenvalues --- 0.35828 0.36159 0.36492 0.37689 0.38576 Eigenvalues --- 0.39764 0.39780 0.42986 0.47801 0.49905 Eigenvalues --- 0.56479 0.63609 0.69139 0.80812 1.16842 Eigenvalues --- 1.19294 1.78186 3.44140 Eigenvectors required to have negative eigenvalues: A25 R16 D41 R15 D13 1 0.37834 -0.34928 -0.23026 0.22677 -0.20853 D9 D42 R4 D14 D45 1 0.20105 0.18930 -0.18783 -0.18427 -0.17727 RFO step: Lambda0=2.944581201D-06 Lambda=-1.55693954D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02563844 RMS(Int)= 0.00024232 Iteration 2 RMS(Cart)= 0.00039685 RMS(Int)= 0.00004189 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64110 0.00010 0.00000 -0.00265 -0.00261 2.63850 R2 2.63618 -0.00155 0.00000 -0.00141 -0.00137 2.63480 R3 2.07744 -0.00001 0.00000 0.00030 0.00030 2.07775 R4 2.63162 0.00073 0.00000 0.00695 0.00696 2.63859 R5 2.07797 -0.00007 0.00000 -0.00039 -0.00039 2.07758 R6 2.81785 -0.00060 0.00000 -0.00272 -0.00274 2.81511 R7 2.08288 -0.00005 0.00000 0.00006 0.00006 2.08295 R8 2.87338 0.00106 0.00000 0.00376 0.00371 2.87709 R9 2.12678 -0.00036 0.00000 -0.00343 -0.00343 2.12335 R10 2.12821 -0.00004 0.00000 0.00005 0.00005 2.12825 R11 2.81574 0.00026 0.00000 -0.00103 -0.00104 2.81470 R12 2.12433 -0.00002 0.00000 -0.00023 -0.00023 2.12409 R13 2.12807 0.00002 0.00000 0.00033 0.00033 2.12840 R14 2.08326 -0.00014 0.00000 -0.00052 -0.00052 2.08274 R15 5.46596 -0.00083 0.00000 0.02017 0.02017 5.48614 R16 2.66394 -0.00027 0.00000 0.00145 0.00145 2.66539 R17 2.06422 -0.00001 0.00000 0.00067 0.00067 2.06489 R18 2.80905 0.00097 0.00000 0.00532 0.00531 2.81436 R19 2.81322 0.00001 0.00000 -0.00232 -0.00231 2.81091 R20 2.06518 -0.00021 0.00000 -0.00038 -0.00038 2.06481 R21 2.66319 0.00010 0.00000 0.00049 0.00049 2.66368 R22 2.30632 0.00032 0.00000 0.00038 0.00038 2.30670 R23 2.66415 0.00018 0.00000 -0.00065 -0.00065 2.66350 R24 2.30651 0.00019 0.00000 0.00017 0.00017 2.30668 A1 2.06083 -0.00002 0.00000 0.00059 0.00056 2.06139 A2 2.10443 -0.00027 0.00000 -0.00244 -0.00243 2.10201 A3 2.10643 0.00025 0.00000 0.00116 0.00117 2.10759 A4 2.06125 0.00045 0.00000 -0.00068 -0.00073 2.06052 A5 2.10050 -0.00022 0.00000 0.00188 0.00190 2.10240 A6 2.10875 -0.00021 0.00000 -0.00167 -0.00165 2.10711 A7 2.09165 -0.00010 0.00000 -0.00418 -0.00432 2.08733 A8 2.10414 -0.00003 0.00000 -0.00168 -0.00165 2.10250 A9 2.02095 0.00014 0.00000 0.00107 0.00108 2.02203 A10 1.98220 -0.00060 0.00000 -0.00304 -0.00321 1.97899 A11 1.92236 0.00023 0.00000 0.00128 0.00133 1.92369 A12 1.86873 0.00039 0.00000 0.00619 0.00624 1.87497 A13 1.92178 0.00071 0.00000 0.00373 0.00380 1.92558 A14 1.90648 -0.00012 0.00000 -0.00329 -0.00326 1.90322 A15 1.85733 -0.00064 0.00000 -0.00507 -0.00510 1.85224 A16 1.98016 0.00051 0.00000 0.00255 0.00236 1.98251 A17 1.92153 -0.00019 0.00000 -0.00093 -0.00087 1.92066 A18 1.90557 -0.00010 0.00000 -0.00128 -0.00123 1.90433 A19 1.92329 0.00014 0.00000 0.00120 0.00127 1.92456 A20 1.87319 -0.00051 0.00000 -0.00200 -0.00194 1.87125 A21 1.85522 0.00011 0.00000 0.00025 0.00023 1.85545 A22 2.08642 -0.00002 0.00000 0.00323 0.00314 2.08955 A23 2.10779 -0.00049 0.00000 -0.00783 -0.00780 2.09999 A24 2.01772 0.00058 0.00000 0.00632 0.00637 2.02409 A25 1.33371 0.00128 0.00000 -0.01682 -0.01682 1.31689 A26 1.71062 0.00000 0.00000 0.02523 0.02525 1.73587 A27 2.24105 -0.00037 0.00000 -0.02608 -0.02605 2.21500 A28 0.99019 -0.00007 0.00000 -0.00131 -0.00120 0.98899 A29 2.19866 0.00027 0.00000 -0.00052 -0.00050 2.19816 A30 1.86742 0.00003 0.00000 -0.00124 -0.00125 1.86617 A31 2.10123 -0.00009 0.00000 0.00320 0.00319 2.10442 A32 1.86653 0.00026 0.00000 0.00185 0.00180 1.86832 A33 2.19404 0.00028 0.00000 0.01206 0.01207 2.20611 A34 2.10522 -0.00044 0.00000 -0.00701 -0.00708 2.09814 A35 1.90386 -0.00016 0.00000 -0.00085 -0.00086 1.90300 A36 2.35234 0.00016 0.00000 0.00184 0.00183 2.35417 A37 2.02697 0.00000 0.00000 -0.00095 -0.00096 2.02601 A38 1.88185 0.00034 0.00000 0.00241 0.00240 1.88425 A39 1.90481 -0.00046 0.00000 -0.00192 -0.00195 1.90286 A40 2.35236 0.00037 0.00000 0.00212 0.00211 2.35448 A41 2.02598 0.00009 0.00000 -0.00012 -0.00012 2.02585 D1 0.00680 -0.00031 0.00000 -0.00668 -0.00668 0.00012 D2 2.97934 -0.00018 0.00000 -0.00995 -0.00995 2.96938 D3 -2.97357 -0.00006 0.00000 -0.00200 -0.00202 -2.97559 D4 -0.00104 0.00007 0.00000 -0.00528 -0.00529 -0.00632 D5 0.60237 -0.00016 0.00000 -0.00277 -0.00278 0.59960 D6 -2.95306 0.00019 0.00000 0.00349 0.00346 -2.94960 D7 -2.70063 -0.00046 0.00000 -0.00780 -0.00781 -2.70844 D8 0.02712 -0.00011 0.00000 -0.00154 -0.00156 0.02556 D9 -0.59846 0.00020 0.00000 -0.00754 -0.00753 -0.60598 D10 2.94263 0.00013 0.00000 0.00599 0.00598 2.94862 D11 2.71303 0.00007 0.00000 -0.00461 -0.00461 2.70842 D12 -0.02906 0.00000 0.00000 0.00892 0.00890 -0.02016 D13 0.55537 -0.00023 0.00000 0.02997 0.02993 0.58530 D14 2.72006 0.00044 0.00000 0.03362 0.03360 2.75366 D15 -1.55054 0.00002 0.00000 0.03170 0.03170 -1.51884 D16 -2.96738 -0.00020 0.00000 0.01652 0.01649 -2.95089 D17 -0.80269 0.00046 0.00000 0.02017 0.02016 -0.78253 D18 1.20989 0.00004 0.00000 0.01825 0.01826 1.22815 D19 0.02669 -0.00035 0.00000 -0.03743 -0.03743 -0.01074 D20 2.19122 0.00006 0.00000 -0.03469 -0.03470 2.15653 D21 -2.06152 0.00003 0.00000 -0.03565 -0.03563 -2.09715 D22 -2.13831 -0.00076 0.00000 -0.03976 -0.03976 -2.17807 D23 0.02622 -0.00035 0.00000 -0.03701 -0.03702 -0.01081 D24 2.05666 -0.00038 0.00000 -0.03798 -0.03796 2.01870 D25 2.11121 -0.00032 0.00000 -0.03384 -0.03387 2.07735 D26 -2.00744 0.00009 0.00000 -0.03110 -0.03113 -2.03857 D27 0.02300 0.00006 0.00000 -0.03206 -0.03206 -0.00907 D28 -0.70025 0.00015 0.00000 -0.00446 -0.00440 -0.70465 D29 1.49901 0.00005 0.00000 -0.00477 -0.00482 1.49419 D30 -2.72001 -0.00008 0.00000 -0.00961 -0.00962 -2.72963 D31 -0.59405 0.00027 0.00000 0.02565 0.02567 -0.56838 D32 2.94076 0.00017 0.00000 0.02293 0.02292 2.96368 D33 -2.75763 0.00003 0.00000 0.02406 0.02409 -2.73354 D34 0.77719 -0.00006 0.00000 0.02134 0.02134 0.79852 D35 1.51253 0.00011 0.00000 0.02424 0.02424 1.53677 D36 -1.23584 0.00002 0.00000 0.02152 0.02149 -1.21435 D37 -1.25775 -0.00057 0.00000 0.02481 0.02484 -1.23291 D38 1.36529 -0.00061 0.00000 0.02664 0.02659 1.39187 D39 -3.09229 -0.00060 0.00000 0.04244 0.04246 -3.04983 D40 -0.99164 -0.00014 0.00000 -0.01938 -0.01928 -1.01092 D41 2.65584 -0.00020 0.00000 -0.03036 -0.03031 2.62553 D42 2.65053 0.00016 0.00000 -0.01005 -0.01005 2.64048 D43 0.01483 0.00010 0.00000 -0.02102 -0.02109 -0.00626 D44 0.01321 -0.00022 0.00000 -0.01384 -0.01387 -0.00065 D45 -2.62249 -0.00028 0.00000 -0.02481 -0.02490 -2.64739 D46 1.52168 0.00023 0.00000 0.04428 0.04429 1.56597 D47 -1.63027 0.00027 0.00000 0.05423 0.05425 -1.57602 D48 -0.02290 0.00026 0.00000 0.01262 0.01262 -0.01028 D49 3.10834 0.00031 0.00000 0.02257 0.02258 3.13092 D50 -2.69402 -0.00022 0.00000 0.01027 0.01024 -2.68378 D51 0.43722 -0.00017 0.00000 0.02022 0.02020 0.45742 D52 0.00055 0.00011 0.00000 0.01081 0.01084 0.01138 D53 3.13737 0.00013 0.00000 0.01917 0.01922 -3.12659 D54 2.66726 0.00041 0.00000 0.02758 0.02752 2.69478 D55 -0.47910 0.00043 0.00000 0.03595 0.03590 -0.44320 D56 -0.01489 0.00004 0.00000 -0.00293 -0.00294 -0.01782 D57 3.13048 0.00002 0.00000 -0.00956 -0.00956 3.12092 D58 0.02318 -0.00019 0.00000 -0.00576 -0.00576 0.01741 D59 -3.11024 -0.00022 0.00000 -0.01364 -0.01364 -3.12387 Item Value Threshold Converged? Maximum Force 0.001549 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.122300 0.001800 NO RMS Displacement 0.025683 0.001200 NO Predicted change in Energy=-7.908612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346001 -0.859066 2.327549 2 6 0 -0.564157 0.515553 2.438431 3 6 0 0.020917 1.352345 1.486031 4 6 0 1.356752 1.006831 0.924472 5 6 0 1.589604 -0.492387 0.797573 6 6 0 0.443150 -1.315992 1.272813 7 1 0 -0.266760 2.414537 1.423270 8 1 0 -1.304752 0.906637 3.150660 9 1 0 -0.908444 -1.564733 2.955708 10 1 0 1.502029 1.509938 -0.069672 11 1 0 2.134788 1.442681 1.612277 12 1 0 1.842882 -0.754306 -0.265759 13 1 0 2.485755 -0.780024 1.416225 14 1 0 0.493229 -2.392318 1.041039 15 6 0 -1.261557 0.621154 -0.099103 16 6 0 -1.056384 -0.770434 -0.202998 17 6 0 -0.261114 -1.002930 -1.438333 18 8 0 0.013188 0.237640 -2.048748 19 1 0 -2.113223 1.109929 0.380209 20 1 0 -1.713267 -1.553351 0.183561 21 6 0 -0.590613 1.247063 -1.272164 22 8 0 -0.460196 2.389443 -1.681953 23 8 0 0.178263 -1.989644 -2.006958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.394393 1.396279 0.000000 4 C 2.889561 2.494657 1.489692 0.000000 5 C 2.494364 2.889126 2.517497 1.522491 0.000000 6 C 1.394277 2.393301 2.709937 2.520222 1.489475 7 H 3.397128 2.173738 1.102248 2.205953 3.505395 8 H 2.171271 1.099408 2.174177 3.471247 3.983916 9 H 1.099496 2.171106 3.396028 3.983713 3.470982 10 H 3.843705 3.398309 2.153774 1.123631 2.183825 11 H 3.458897 2.970926 2.119563 1.126224 2.169207 12 H 3.395207 3.836538 3.290335 2.180500 1.124022 13 H 2.975836 3.467764 3.259953 2.170097 1.126300 14 H 2.170318 3.395068 3.800473 3.509057 2.207046 15 C 2.986291 2.633742 2.166109 2.837603 3.189533 16 C 2.629861 2.978791 2.918833 3.202044 2.842482 17 C 3.769585 4.174557 3.765470 3.498497 2.947047 18 O 4.525899 4.532697 3.706386 3.352143 3.334602 19 H 3.285141 2.643704 2.415816 3.513912 4.056173 20 H 2.635931 3.268831 3.625864 4.065526 3.523012 21 C 4.177745 3.782106 2.827136 2.945362 3.473161 22 O 5.161584 4.527674 3.367962 3.465020 4.319105 23 O 4.510102 5.156422 4.836799 4.354422 3.478370 6 7 8 9 10 6 C 0.000000 7 H 3.800455 0.000000 8 H 3.394340 2.516956 0.000000 9 H 2.172743 4.312159 2.510525 0.000000 10 H 3.302934 2.485114 4.314225 4.941347 0.000000 11 H 3.253790 2.597626 3.805838 4.484485 1.798294 12 H 2.154518 4.164730 4.933381 4.313286 2.298137 13 H 2.116616 4.216825 4.496780 3.808722 2.901644 14 H 1.102137 4.881552 4.308868 2.513074 4.180785 15 C 2.922450 2.554107 3.262565 3.772885 2.903138 16 C 2.173535 3.662279 3.757828 3.260402 3.429774 17 C 2.818565 4.457340 5.078827 4.476857 3.361013 18 O 3.692074 4.107574 5.405402 5.398383 2.784265 19 H 3.635502 2.489860 2.893157 3.903653 3.665031 20 H 2.427539 4.401522 3.875836 2.886636 4.448145 21 C 3.756970 2.955206 4.493024 5.087447 2.427806 22 O 4.824616 3.111343 5.125050 6.111001 2.687620 23 O 3.358701 5.600118 6.098263 5.097993 4.213373 11 12 13 14 15 11 H 0.000000 12 H 2.904992 0.000000 13 H 2.258768 1.800838 0.000000 14 H 4.210493 2.492463 2.590447 0.000000 15 C 3.890872 3.399589 4.278068 3.668816 0.000000 16 C 4.286803 2.899990 3.894705 2.565042 1.410463 17 C 4.585584 2.421475 3.967805 2.940530 2.330680 18 O 4.399593 2.740582 4.376673 4.085818 2.360757 19 H 4.435574 4.420794 5.078962 4.415431 1.092693 20 H 5.081827 3.672405 4.444017 2.511526 2.238842 21 C 3.973170 3.307602 4.560764 4.446428 1.489295 22 O 4.299099 4.146436 5.321922 5.584706 2.504882 23 O 5.357958 2.707174 4.301847 3.090573 3.539670 16 17 18 19 20 16 C 0.000000 17 C 1.487468 0.000000 18 O 2.359447 1.409561 0.000000 19 H 2.234458 3.346876 3.344001 0.000000 20 H 1.092649 2.245495 3.342379 2.700314 0.000000 21 C 2.330312 2.280055 1.409466 2.251107 3.349896 22 O 3.539430 3.406931 2.233582 2.936352 4.538276 23 O 2.503019 1.220652 2.233784 4.533964 2.926878 21 22 23 21 C 0.000000 22 O 1.220642 0.000000 23 O 3.406959 4.437303 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296745 0.719543 -0.655313 2 6 0 2.307490 -0.676502 -0.675492 3 6 0 1.375942 -1.351981 0.115420 4 6 0 0.976542 -0.780525 1.431892 5 6 0 0.958368 0.741757 1.449468 6 6 0 1.356959 1.357627 0.153179 7 1 0 1.224450 -2.437291 -0.003341 8 1 0 2.915887 -1.218532 -1.413568 9 1 0 2.901360 1.291634 -1.373675 10 1 0 -0.023601 -1.186459 1.744108 11 1 0 1.716166 -1.148108 2.197542 12 1 0 -0.056575 1.111384 1.760423 13 1 0 1.681962 1.110168 2.230004 14 1 0 1.192045 2.443691 0.063875 15 6 0 -0.290743 -0.701697 -1.105778 16 6 0 -0.294954 0.708753 -1.101571 17 6 0 -1.425957 1.138863 -0.236469 18 8 0 -2.072761 -0.003712 0.276394 19 1 0 0.069361 -1.339637 -1.916540 20 1 0 0.064234 1.360630 -1.901522 21 6 0 -1.420717 -1.141182 -0.240901 22 8 0 -1.877788 -2.221499 0.096690 23 8 0 -1.889868 2.215784 0.102676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186498 0.8822528 0.6766937 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 470.6154215689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.011023 0.000828 -0.009092 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503870943872E-01 A.U. after 15 cycles NFock= 14 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 0.000081081 0.000172821 0.000605174 2 6 0.000380459 0.001131352 -0.001106686 3 6 -0.000503991 -0.000605257 0.001316451 4 6 -0.000173648 -0.000400228 0.000254053 5 6 0.000176071 0.000170894 -0.000375426 6 6 -0.000344175 -0.000116184 0.000119232 7 1 0.000009351 -0.000002562 0.000109497 8 1 0.000102565 0.000001268 0.000073166 9 1 -0.000094178 0.000018068 -0.000044511 10 1 -0.000122955 -0.000424502 -0.000426259 11 1 -0.000158042 0.000091703 0.000179482 12 1 -0.000091486 0.000035979 -0.000017282 13 1 0.000047341 0.000032194 -0.000101067 14 1 0.000112412 -0.000032028 -0.000339124 15 6 0.000401479 -0.000223712 -0.000159556 16 6 0.000849183 -0.000300809 0.000086883 17 6 -0.000023597 0.000088977 -0.000436332 18 8 0.000064992 0.000188883 -0.000262029 19 1 -0.000117617 -0.000003659 -0.000424671 20 1 -0.000274290 0.000554444 0.000123807 21 6 -0.000165092 -0.000211701 0.000499444 22 8 -0.000171494 -0.000252957 0.000203213 23 8 0.000015633 0.000087015 0.000122541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316451 RMS 0.000362680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001519592 RMS 0.000305552 Search for a saddle point. Step number 40 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 29 30 35 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20453 0.00021 0.00623 0.00868 0.00992 Eigenvalues --- 0.01425 0.01823 0.02201 0.02531 0.02616 Eigenvalues --- 0.03094 0.03362 0.03804 0.03969 0.04353 Eigenvalues --- 0.05226 0.05406 0.05687 0.06197 0.06589 Eigenvalues --- 0.06983 0.07650 0.08540 0.09340 0.10722 Eigenvalues --- 0.10795 0.12048 0.12560 0.14341 0.14998 Eigenvalues --- 0.15611 0.16059 0.17930 0.20949 0.22788 Eigenvalues --- 0.24247 0.25437 0.29349 0.30986 0.31847 Eigenvalues --- 0.32232 0.33342 0.33666 0.34243 0.34821 Eigenvalues --- 0.35814 0.36166 0.36469 0.37677 0.38599 Eigenvalues --- 0.39769 0.39807 0.43091 0.47825 0.49918 Eigenvalues --- 0.56416 0.63533 0.69047 0.81313 1.16845 Eigenvalues --- 1.19294 1.76628 3.42311 Eigenvectors required to have negative eigenvalues: A25 R16 D41 R15 D13 1 -0.37846 0.34556 0.23573 -0.22749 0.21095 D9 D14 D42 D45 R4 1 -0.20180 0.18839 -0.18634 0.18414 0.18208 RFO step: Lambda0=3.165496208D-08 Lambda=-1.35071651D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04070630 RMS(Int)= 0.00098079 Iteration 2 RMS(Cart)= 0.00135346 RMS(Int)= 0.00017345 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00017345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63850 0.00007 0.00000 0.00413 0.00427 2.64276 R2 2.63480 0.00049 0.00000 0.00049 0.00057 2.63538 R3 2.07775 0.00001 0.00000 0.00008 0.00008 2.07783 R4 2.63859 -0.00152 0.00000 -0.01378 -0.01373 2.62485 R5 2.07758 -0.00002 0.00000 0.00022 0.00022 2.07780 R6 2.81511 0.00020 0.00000 0.00065 0.00057 2.81568 R7 2.08295 -0.00001 0.00000 -0.00045 -0.00045 2.08250 R8 2.87709 -0.00035 0.00000 -0.00329 -0.00342 2.87367 R9 2.12335 0.00043 0.00000 0.00277 0.00277 2.12612 R10 2.12825 0.00004 0.00000 0.00127 0.00127 2.12952 R11 2.81470 0.00030 0.00000 0.00052 0.00049 2.81519 R12 2.12409 -0.00001 0.00000 0.00131 0.00131 2.12541 R13 2.12840 -0.00003 0.00000 -0.00157 -0.00157 2.12683 R14 2.08274 0.00011 0.00000 0.00086 0.00086 2.08360 R15 5.48614 -0.00053 0.00000 0.08881 0.08881 5.57495 R16 2.66539 -0.00027 0.00000 -0.00618 -0.00619 2.65920 R17 2.06489 -0.00010 0.00000 -0.00029 -0.00029 2.06460 R18 2.81436 -0.00063 0.00000 -0.00467 -0.00467 2.80969 R19 2.81091 0.00032 0.00000 0.00084 0.00083 2.81173 R20 2.06481 -0.00019 0.00000 -0.00225 -0.00225 2.06256 R21 2.66368 -0.00001 0.00000 0.00128 0.00129 2.66497 R22 2.30670 -0.00012 0.00000 -0.00071 -0.00071 2.30599 R23 2.66350 -0.00005 0.00000 0.00000 0.00001 2.66351 R24 2.30668 -0.00032 0.00000 -0.00048 -0.00048 2.30620 A1 2.06139 -0.00007 0.00000 0.00210 0.00198 2.06337 A2 2.10201 -0.00002 0.00000 -0.00533 -0.00528 2.09672 A3 2.10759 0.00007 0.00000 0.00111 0.00112 2.10871 A4 2.06052 0.00001 0.00000 0.00005 -0.00012 2.06041 A5 2.10240 -0.00001 0.00000 -0.00280 -0.00271 2.09969 A6 2.10711 0.00001 0.00000 0.00422 0.00427 2.11138 A7 2.08733 0.00020 0.00000 -0.01140 -0.01188 2.07546 A8 2.10250 -0.00016 0.00000 0.00660 0.00673 2.10923 A9 2.02203 -0.00006 0.00000 0.00130 0.00160 2.02363 A10 1.97899 0.00025 0.00000 0.00829 0.00755 1.98655 A11 1.92369 0.00027 0.00000 0.01002 0.01033 1.93401 A12 1.87497 -0.00057 0.00000 -0.01981 -0.01961 1.85537 A13 1.92558 -0.00036 0.00000 -0.01525 -0.01506 1.91052 A14 1.90322 0.00041 0.00000 0.00255 0.00283 1.90605 A15 1.85224 -0.00002 0.00000 0.01456 0.01449 1.86672 A16 1.98251 -0.00041 0.00000 -0.00654 -0.00742 1.97509 A17 1.92066 0.00004 0.00000 -0.00116 -0.00105 1.91961 A18 1.90433 0.00014 0.00000 0.00482 0.00514 1.90947 A19 1.92456 0.00019 0.00000 -0.00535 -0.00510 1.91946 A20 1.87125 0.00011 0.00000 0.01423 0.01449 1.88574 A21 1.85545 -0.00005 0.00000 -0.00543 -0.00552 1.84993 A22 2.08955 -0.00010 0.00000 0.00702 0.00650 2.09605 A23 2.09999 0.00034 0.00000 0.00809 0.00816 2.10815 A24 2.02409 -0.00025 0.00000 -0.00637 -0.00621 2.01788 A25 1.31689 0.00045 0.00000 -0.02990 -0.02990 1.28699 A26 1.73587 -0.00042 0.00000 0.01912 0.01901 1.75488 A27 2.21500 0.00025 0.00000 0.00129 0.00120 2.21620 A28 0.98899 0.00003 0.00000 0.00202 0.00212 0.99110 A29 2.19816 0.00025 0.00000 -0.00480 -0.00507 2.19310 A30 1.86617 -0.00007 0.00000 0.00116 0.00096 1.86713 A31 2.10442 -0.00020 0.00000 -0.01247 -0.01259 2.09183 A32 1.86832 -0.00001 0.00000 -0.00040 -0.00047 1.86786 A33 2.20611 -0.00053 0.00000 -0.02323 -0.02322 2.18289 A34 2.09814 0.00043 0.00000 0.02548 0.02557 2.12371 A35 1.90300 -0.00003 0.00000 0.00067 0.00061 1.90361 A36 2.35417 -0.00002 0.00000 -0.00178 -0.00175 2.35242 A37 2.02601 0.00005 0.00000 0.00111 0.00114 2.02715 A38 1.88425 -0.00033 0.00000 -0.00399 -0.00406 1.88019 A39 1.90286 0.00044 0.00000 0.00267 0.00262 1.90548 A40 2.35448 -0.00041 0.00000 -0.00534 -0.00532 2.34916 A41 2.02585 -0.00003 0.00000 0.00267 0.00268 2.02854 D1 0.00012 -0.00004 0.00000 -0.02511 -0.02506 -0.02494 D2 2.96938 -0.00001 0.00000 -0.01520 -0.01497 2.95441 D3 -2.97559 0.00009 0.00000 -0.01090 -0.01108 -2.98667 D4 -0.00632 0.00012 0.00000 -0.00099 -0.00100 -0.00732 D5 0.59960 0.00019 0.00000 -0.00052 -0.00089 0.59870 D6 -2.94960 0.00012 0.00000 0.02246 0.02225 -2.92734 D7 -2.70844 0.00005 0.00000 -0.01542 -0.01560 -2.72404 D8 0.02556 -0.00002 0.00000 0.00756 0.00755 0.03310 D9 -0.60598 -0.00008 0.00000 0.00086 0.00121 -0.60477 D10 2.94862 0.00001 0.00000 0.01026 0.01055 2.95917 D11 2.70842 -0.00011 0.00000 -0.00836 -0.00822 2.70020 D12 -0.02016 -0.00001 0.00000 0.00104 0.00112 -0.01904 D13 0.58530 0.00020 0.00000 0.05816 0.05819 0.64349 D14 2.75366 0.00012 0.00000 0.05196 0.05197 2.80563 D15 -1.51884 -0.00008 0.00000 0.06345 0.06349 -1.45536 D16 -2.95089 0.00008 0.00000 0.05058 0.05069 -2.90020 D17 -0.78253 0.00000 0.00000 0.04438 0.04447 -0.73807 D18 1.22815 -0.00020 0.00000 0.05587 0.05598 1.28413 D19 -0.01074 0.00010 0.00000 -0.08113 -0.08111 -0.09185 D20 2.15653 0.00007 0.00000 -0.09389 -0.09399 2.06254 D21 -2.09715 0.00012 0.00000 -0.09831 -0.09827 -2.19543 D22 -2.17807 -0.00016 0.00000 -0.08866 -0.08857 -2.26664 D23 -0.01081 -0.00019 0.00000 -0.10143 -0.10145 -0.11226 D24 2.01870 -0.00014 0.00000 -0.10585 -0.10574 1.91296 D25 2.07735 -0.00018 0.00000 -0.09909 -0.09912 1.97823 D26 -2.03857 -0.00020 0.00000 -0.11186 -0.11200 -2.15057 D27 -0.00907 -0.00016 0.00000 -0.11628 -0.11628 -0.12535 D28 -0.70465 -0.00134 0.00000 -0.01811 -0.01774 -0.72238 D29 1.49419 -0.00108 0.00000 -0.01121 -0.01152 1.48267 D30 -2.72963 -0.00079 0.00000 -0.00783 -0.00789 -2.73752 D31 -0.56838 -0.00004 0.00000 0.05960 0.05942 -0.50896 D32 2.96368 -0.00011 0.00000 0.03447 0.03434 2.99802 D33 -2.73354 0.00006 0.00000 0.07012 0.07010 -2.66343 D34 0.79852 -0.00001 0.00000 0.04500 0.04503 0.84355 D35 1.53677 -0.00004 0.00000 0.07143 0.07128 1.60805 D36 -1.21435 -0.00011 0.00000 0.04630 0.04620 -1.16815 D37 -1.23291 -0.00021 0.00000 0.02460 0.02453 -1.20838 D38 1.39187 -0.00003 0.00000 0.05145 0.05152 1.44340 D39 -3.04983 -0.00040 0.00000 0.03537 0.03537 -3.01446 D40 -1.01092 -0.00007 0.00000 -0.03446 -0.03445 -1.04537 D41 2.62553 0.00001 0.00000 -0.04714 -0.04707 2.57846 D42 2.64048 -0.00025 0.00000 -0.06337 -0.06339 2.57709 D43 -0.00626 -0.00017 0.00000 -0.07604 -0.07601 -0.08227 D44 -0.00065 -0.00014 0.00000 -0.02747 -0.02748 -0.02813 D45 -2.64739 -0.00006 0.00000 -0.04015 -0.04010 -2.68750 D46 1.56597 -0.00033 0.00000 0.05052 0.05054 1.61651 D47 -1.57602 -0.00034 0.00000 0.05583 0.05583 -1.52019 D48 -0.01028 0.00013 0.00000 0.02707 0.02713 0.01685 D49 3.13092 0.00012 0.00000 0.03238 0.03242 -3.11985 D50 -2.68378 0.00008 0.00000 0.05829 0.05827 -2.62551 D51 0.45742 0.00007 0.00000 0.06360 0.06355 0.52097 D52 0.01138 0.00011 0.00000 0.01935 0.01936 0.03074 D53 -3.12659 0.00012 0.00000 0.02030 0.02027 -3.10632 D54 2.69478 -0.00029 0.00000 0.01517 0.01525 2.71002 D55 -0.44320 -0.00027 0.00000 0.01612 0.01616 -0.42704 D56 -0.01782 -0.00002 0.00000 -0.00223 -0.00224 -0.02006 D57 3.12092 -0.00003 0.00000 -0.00299 -0.00296 3.11795 D58 0.01741 -0.00007 0.00000 -0.01494 -0.01494 0.00247 D59 -3.12387 -0.00006 0.00000 -0.01912 -0.01913 3.14018 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.184625 0.001800 NO RMS Displacement 0.040982 0.001200 NO Predicted change in Energy=-8.052899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326128 -0.851763 2.343685 2 6 0 -0.569932 0.521776 2.442280 3 6 0 0.006473 1.357245 1.494070 4 6 0 1.353657 1.015827 0.956847 5 6 0 1.581227 -0.476378 0.772453 6 6 0 0.455835 -1.308303 1.283044 7 1 0 -0.287199 2.416915 1.421422 8 1 0 -1.318066 0.902896 3.152210 9 1 0 -0.877509 -1.557440 2.981638 10 1 0 1.542038 1.546950 -0.016940 11 1 0 2.101035 1.415888 1.699325 12 1 0 1.766981 -0.705684 -0.312858 13 1 0 2.516596 -0.782267 1.318526 14 1 0 0.511430 -2.383397 1.044720 15 6 0 -1.254487 0.612357 -0.113245 16 6 0 -1.058362 -0.777989 -0.206278 17 6 0 -0.276890 -1.025465 -1.448019 18 8 0 0.019960 0.210145 -2.059517 19 1 0 -2.127295 1.104676 0.322041 20 1 0 -1.724383 -1.534669 0.212208 21 6 0 -0.560840 1.227418 -1.275658 22 8 0 -0.395651 2.371196 -1.667869 23 8 0 0.135599 -2.021366 -2.019956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398489 0.000000 3 C 2.390018 1.389011 0.000000 4 C 2.869301 2.480079 1.489993 0.000000 5 C 2.499537 2.900365 2.522450 1.520679 0.000000 6 C 1.394581 2.396918 2.711384 2.512781 1.489734 7 H 3.396520 2.171092 1.102009 2.207099 3.504758 8 H 2.171747 1.099526 2.170314 3.459838 3.996441 9 H 1.099538 2.169943 3.389641 3.962270 3.477726 10 H 3.849210 3.399877 2.162660 1.125096 2.172219 11 H 3.383572 2.912985 2.105411 1.126896 2.170245 12 H 3.385213 3.815575 3.258842 2.178667 1.124716 13 H 3.022724 3.534120 3.302884 2.171723 1.125468 14 H 2.175940 3.400375 3.801223 3.503111 2.203477 15 C 3.006993 2.647173 2.174474 2.847859 3.164029 16 C 2.654039 2.990454 2.929894 3.223115 2.831309 17 C 3.796001 4.196934 3.796510 3.550907 2.946963 18 O 4.542644 4.550963 3.734167 3.395044 3.305892 19 H 3.340495 2.694544 2.447532 3.539478 4.056568 20 H 2.639066 3.245758 3.605856 4.066183 3.515808 21 C 4.180637 3.784319 2.830211 2.948585 3.418499 22 O 5.146345 4.510438 3.344796 3.433109 4.239328 23 O 4.541203 5.184293 4.876481 4.423751 3.503481 6 7 8 9 10 6 C 0.000000 7 H 3.801119 0.000000 8 H 3.395572 2.520033 0.000000 9 H 2.173729 4.310248 2.505282 0.000000 10 H 3.319980 2.484318 4.317234 4.948021 0.000000 11 H 3.209547 2.604409 3.750238 4.399628 1.809756 12 H 2.151548 4.120438 4.910371 4.309585 2.283096 13 H 2.127136 4.255188 4.572396 3.858339 2.856306 14 H 1.102595 4.880851 4.311414 2.522501 4.199630 15 C 2.926390 2.558765 3.278971 3.798478 2.950134 16 C 2.189088 3.667631 3.764607 3.286802 3.493318 17 C 2.841758 4.481494 5.095560 4.501734 3.460319 18 O 3.697077 4.132931 5.425156 5.416923 2.876785 19 H 3.663135 2.513278 2.950495 3.965134 3.711405 20 H 2.439524 4.375239 3.840628 2.896111 4.496486 21 C 3.743055 2.960410 4.503856 5.097086 2.471553 22 O 4.792873 3.091533 5.122492 6.106086 2.675741 23 O 3.394233 5.632068 6.116842 5.124213 4.327011 11 12 13 14 15 11 H 0.000000 12 H 2.943049 0.000000 13 H 2.269270 1.796998 0.000000 14 H 4.170121 2.496827 2.580557 0.000000 15 C 3.897511 3.302476 4.268021 3.665226 0.000000 16 C 4.292575 2.828277 3.886562 2.570326 1.407189 17 C 4.639020 2.359716 3.939096 2.946044 2.328042 18 O 4.462463 2.634699 4.316161 4.074835 2.360924 19 H 4.457862 4.341185 5.110701 4.433034 1.092542 20 H 5.054811 3.626642 4.447015 2.532247 2.221810 21 C 3.996451 3.175314 4.498804 4.424013 1.486825 22 O 4.299308 3.997527 5.229156 5.548611 2.499594 23 O 5.432376 2.703075 4.283687 3.108786 3.536154 16 17 18 19 20 16 C 0.000000 17 C 1.487906 0.000000 18 O 2.360864 1.410241 0.000000 19 H 2.228490 3.330858 3.329070 0.000000 20 H 1.091457 2.260725 3.353780 2.672179 0.000000 21 C 2.326533 2.277239 1.409471 2.240868 3.346146 22 O 3.534515 3.405840 2.235232 2.926159 4.533872 23 O 2.502190 1.220278 2.234856 4.514176 2.946008 21 22 23 21 C 0.000000 22 O 1.220388 0.000000 23 O 3.404938 4.438558 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.285270 0.810036 -0.618568 2 6 0 2.334205 -0.585392 -0.697050 3 6 0 1.432181 -1.314659 0.067067 4 6 0 1.036508 -0.794447 1.406059 5 6 0 0.902781 0.719313 1.461859 6 6 0 1.315285 1.391049 0.197771 7 1 0 1.311577 -2.399643 -0.083562 8 1 0 2.959951 -1.076779 -1.455956 9 1 0 2.878680 1.423052 -1.312154 10 1 0 0.076422 -1.268612 1.751375 11 1 0 1.841484 -1.122226 2.123325 12 1 0 -0.154594 1.002551 1.720165 13 1 0 1.543777 1.120851 2.295268 14 1 0 1.103330 2.471590 0.141020 15 6 0 -0.277517 -0.681505 -1.118002 16 6 0 -0.325303 0.724578 -1.089237 17 6 0 -1.479356 1.103647 -0.229975 18 8 0 -2.081205 -0.067072 0.275965 19 1 0 0.060656 -1.290141 -1.959933 20 1 0 0.039394 1.380802 -1.881478 21 6 0 -1.377089 -1.171243 -0.245221 22 8 0 -1.772030 -2.273678 0.098300 23 8 0 -1.989572 2.159537 0.107449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216413 0.8787710 0.6744199 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 470.4638593725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.009122 -0.000091 -0.017600 Ang= -2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499542399519E-01 A.U. after 13 cycles NFock= 12 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 0.000606587 -0.002384736 -0.003425786 2 6 -0.002030550 -0.001772103 0.002345491 3 6 0.002266134 0.002716563 -0.001745019 4 6 0.001162852 0.001507727 -0.001364539 5 6 -0.001343641 -0.000517101 -0.000185602 6 6 0.000176444 -0.000189045 0.003107159 7 1 -0.000184455 -0.000019849 -0.000217245 8 1 -0.000176776 -0.000108528 0.000002935 9 1 0.000124821 -0.000235837 -0.000167745 10 1 -0.000816212 0.000419108 0.001226413 11 1 0.000803393 0.000125229 -0.001120471 12 1 0.000849732 0.000036558 0.000293892 13 1 -0.000458590 -0.000031416 0.000714809 14 1 -0.000318494 0.000216864 0.000695886 15 6 -0.001907663 -0.000436554 -0.001286298 16 6 -0.001716707 0.001303729 0.000014235 17 6 -0.000041378 -0.001134982 0.000890464 18 8 -0.000447830 -0.000231336 0.000598381 19 1 0.001169365 0.000711490 0.002399036 20 1 0.000748506 -0.001787363 -0.000803604 21 6 0.001371996 0.001684397 -0.000801805 22 8 -0.000010311 0.000320287 -0.000912593 23 8 0.000172779 -0.000193103 -0.000257994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003425786 RMS 0.001212081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004356058 RMS 0.000911957 Search for a saddle point. Step number 41 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 23 30 31 34 35 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.20115 0.00065 0.00471 0.00840 0.01030 Eigenvalues --- 0.01420 0.01689 0.02075 0.02505 0.02620 Eigenvalues --- 0.03209 0.03467 0.03657 0.04209 0.04447 Eigenvalues --- 0.05252 0.05451 0.05662 0.06185 0.06672 Eigenvalues --- 0.07020 0.07533 0.08538 0.09291 0.10703 Eigenvalues --- 0.10773 0.12121 0.12684 0.14289 0.14989 Eigenvalues --- 0.15600 0.15998 0.18021 0.20975 0.22749 Eigenvalues --- 0.24220 0.25480 0.29333 0.30942 0.31807 Eigenvalues --- 0.32231 0.33340 0.33671 0.34234 0.34776 Eigenvalues --- 0.35783 0.36108 0.36459 0.37636 0.38604 Eigenvalues --- 0.39727 0.39768 0.43158 0.47813 0.49906 Eigenvalues --- 0.56170 0.63512 0.68652 0.81358 1.16843 Eigenvalues --- 1.19282 1.74454 3.39703 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D13 R15 1 -0.38455 0.34571 0.23103 0.21344 -0.21217 D9 D14 R4 D45 D42 1 -0.20785 0.19985 0.18382 0.18027 -0.17576 RFO step: Lambda0=7.031185661D-06 Lambda=-8.03042066D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03730041 RMS(Int)= 0.00073909 Iteration 2 RMS(Cart)= 0.00101776 RMS(Int)= 0.00013300 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00013300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64276 0.00140 0.00000 -0.00252 -0.00241 2.64035 R2 2.63538 -0.00337 0.00000 -0.00138 -0.00130 2.63407 R3 2.07783 -0.00001 0.00000 -0.00006 -0.00006 2.07777 R4 2.62485 0.00436 0.00000 0.00900 0.00903 2.63388 R5 2.07780 0.00008 0.00000 -0.00014 -0.00014 2.07766 R6 2.81568 0.00021 0.00000 0.00025 0.00018 2.81586 R7 2.08250 0.00004 0.00000 0.00033 0.00033 2.08283 R8 2.87367 0.00144 0.00000 0.00256 0.00245 2.87612 R9 2.12612 -0.00086 0.00000 -0.00164 -0.00164 2.12448 R10 2.12952 -0.00016 0.00000 -0.00124 -0.00124 2.12829 R11 2.81519 0.00020 0.00000 0.00040 0.00038 2.81557 R12 2.12541 -0.00015 0.00000 -0.00115 -0.00115 2.12425 R13 2.12683 -0.00003 0.00000 0.00108 0.00108 2.12790 R14 2.08360 -0.00038 0.00000 -0.00061 -0.00061 2.08299 R15 5.57495 0.00056 0.00000 -0.07914 -0.07914 5.49580 R16 2.65920 0.00118 0.00000 0.00487 0.00487 2.66407 R17 2.06460 0.00034 0.00000 0.00007 0.00007 2.06467 R18 2.80969 0.00210 0.00000 0.00260 0.00260 2.81230 R19 2.81173 -0.00061 0.00000 0.00033 0.00033 2.81206 R20 2.06256 0.00047 0.00000 0.00181 0.00181 2.06436 R21 2.66497 0.00028 0.00000 -0.00111 -0.00111 2.66386 R22 2.30599 0.00034 0.00000 0.00040 0.00040 2.30639 R23 2.66351 0.00020 0.00000 0.00018 0.00018 2.66370 R24 2.30620 0.00059 0.00000 0.00026 0.00026 2.30645 A1 2.06337 0.00024 0.00000 -0.00132 -0.00140 2.06197 A2 2.09672 0.00031 0.00000 0.00392 0.00397 2.10069 A3 2.10871 -0.00047 0.00000 -0.00095 -0.00093 2.10778 A4 2.06041 -0.00003 0.00000 0.00033 0.00019 2.06060 A5 2.09969 -0.00008 0.00000 0.00130 0.00138 2.10107 A6 2.11138 0.00014 0.00000 -0.00282 -0.00277 2.10860 A7 2.07546 -0.00012 0.00000 0.01122 0.01084 2.08630 A8 2.10923 0.00020 0.00000 -0.00544 -0.00533 2.10390 A9 2.02363 0.00020 0.00000 -0.00194 -0.00172 2.02191 A10 1.98655 -0.00127 0.00000 -0.00480 -0.00537 1.98118 A11 1.93401 -0.00084 0.00000 -0.00918 -0.00897 1.92504 A12 1.85537 0.00160 0.00000 0.01479 0.01496 1.87032 A13 1.91052 0.00208 0.00000 0.01025 0.01040 1.92092 A14 1.90605 -0.00106 0.00000 -0.00118 -0.00099 1.90506 A15 1.86672 -0.00053 0.00000 -0.01029 -0.01036 1.85636 A16 1.97509 0.00155 0.00000 0.00628 0.00560 1.98069 A17 1.91961 -0.00019 0.00000 0.00049 0.00059 1.92020 A18 1.90947 -0.00069 0.00000 -0.00418 -0.00394 1.90553 A19 1.91946 -0.00034 0.00000 0.00368 0.00389 1.92335 A20 1.88574 -0.00062 0.00000 -0.01115 -0.01096 1.87478 A21 1.84993 0.00020 0.00000 0.00451 0.00444 1.85437 A22 2.09605 0.00069 0.00000 -0.00497 -0.00537 2.09069 A23 2.10815 -0.00100 0.00000 -0.00481 -0.00476 2.10339 A24 2.01788 0.00049 0.00000 0.00303 0.00316 2.02104 A25 1.28699 0.00044 0.00000 0.02821 0.02821 1.31520 A26 1.75488 0.00079 0.00000 -0.02128 -0.02135 1.73353 A27 2.21620 -0.00132 0.00000 0.00403 0.00395 2.22015 A28 0.99110 0.00042 0.00000 -0.00137 -0.00126 0.98984 A29 2.19310 0.00012 0.00000 0.00517 0.00500 2.19810 A30 1.86713 -0.00011 0.00000 0.00009 -0.00005 1.86708 A31 2.09183 0.00022 0.00000 0.00908 0.00897 2.10080 A32 1.86786 0.00032 0.00000 -0.00038 -0.00043 1.86743 A33 2.18289 0.00174 0.00000 0.01561 0.01554 2.19843 A34 2.12371 -0.00179 0.00000 -0.02019 -0.02011 2.10360 A35 1.90361 -0.00021 0.00000 -0.00014 -0.00019 1.90342 A36 2.35242 0.00027 0.00000 0.00082 0.00084 2.35326 A37 2.02715 -0.00006 0.00000 -0.00067 -0.00065 2.02650 A38 1.88019 0.00115 0.00000 0.00294 0.00289 1.88308 A39 1.90548 -0.00114 0.00000 -0.00184 -0.00187 1.90361 A40 2.34916 0.00126 0.00000 0.00393 0.00393 2.35309 A41 2.02854 -0.00012 0.00000 -0.00206 -0.00205 2.02649 D1 -0.02494 0.00010 0.00000 0.02055 0.02059 -0.00434 D2 2.95441 0.00029 0.00000 0.01209 0.01226 2.96667 D3 -2.98667 -0.00039 0.00000 0.01041 0.01028 -2.97639 D4 -0.00732 -0.00020 0.00000 0.00195 0.00195 -0.00538 D5 0.59870 -0.00120 0.00000 0.00118 0.00092 0.59962 D6 -2.92734 -0.00055 0.00000 -0.01858 -0.01874 -2.94609 D7 -2.72404 -0.00062 0.00000 0.01191 0.01180 -2.71223 D8 0.03310 0.00002 0.00000 -0.00784 -0.00786 0.02524 D9 -0.60477 0.00075 0.00000 0.00098 0.00124 -0.60354 D10 2.95917 -0.00006 0.00000 -0.00894 -0.00873 2.95043 D11 2.70020 0.00058 0.00000 0.00909 0.00920 2.70941 D12 -0.01904 -0.00023 0.00000 -0.00083 -0.00077 -0.01981 D13 0.64349 -0.00142 0.00000 -0.05226 -0.05224 0.59125 D14 2.80563 -0.00028 0.00000 -0.04949 -0.04949 2.75613 D15 -1.45536 -0.00044 0.00000 -0.05802 -0.05800 -1.51335 D16 -2.90020 -0.00065 0.00000 -0.04385 -0.04377 -2.94397 D17 -0.73807 0.00049 0.00000 -0.04108 -0.04102 -0.77909 D18 1.28413 0.00033 0.00000 -0.04961 -0.04952 1.23461 D19 -0.09185 -0.00017 0.00000 0.07105 0.07104 -0.02081 D20 2.06254 0.00035 0.00000 0.08073 0.08065 2.14318 D21 -2.19543 0.00008 0.00000 0.08404 0.08406 -2.11136 D22 -2.26664 0.00025 0.00000 0.07866 0.07871 -2.18793 D23 -0.11226 0.00077 0.00000 0.08834 0.08832 -0.02394 D24 1.91296 0.00050 0.00000 0.09165 0.09173 2.00470 D25 1.97823 0.00031 0.00000 0.08589 0.08585 2.06408 D26 -2.15057 0.00084 0.00000 0.09557 0.09546 -2.05511 D27 -0.12535 0.00057 0.00000 0.09888 0.09887 -0.02648 D28 -0.72238 0.00271 0.00000 0.01434 0.01462 -0.70776 D29 1.48267 0.00199 0.00000 0.00906 0.00882 1.49150 D30 -2.73752 0.00154 0.00000 0.00734 0.00730 -2.73023 D31 -0.50896 0.00057 0.00000 -0.05100 -0.05111 -0.56007 D32 2.99802 0.00028 0.00000 -0.03067 -0.03077 2.96726 D33 -2.66343 -0.00004 0.00000 -0.05892 -0.05892 -2.72236 D34 0.84355 -0.00033 0.00000 -0.03859 -0.03858 0.80497 D35 1.60805 0.00025 0.00000 -0.06005 -0.06016 1.54790 D36 -1.16815 -0.00004 0.00000 -0.03972 -0.03981 -1.20796 D37 -1.20838 -0.00049 0.00000 -0.02461 -0.02463 -1.23301 D38 1.44340 -0.00106 0.00000 -0.04744 -0.04742 1.39597 D39 -3.01446 0.00012 0.00000 -0.03804 -0.03804 -3.05250 D40 -1.04537 -0.00030 0.00000 0.02962 0.02965 -1.01572 D41 2.57846 -0.00026 0.00000 0.04652 0.04663 2.62509 D42 2.57709 0.00083 0.00000 0.05231 0.05228 2.62938 D43 -0.08227 0.00086 0.00000 0.06922 0.06927 -0.01300 D44 -0.02813 0.00033 0.00000 0.02299 0.02298 -0.00515 D45 -2.68750 0.00037 0.00000 0.03990 0.03996 -2.64753 D46 1.61651 0.00095 0.00000 -0.04904 -0.04902 1.56749 D47 -1.52019 0.00071 0.00000 -0.05622 -0.05623 -1.57642 D48 0.01685 -0.00021 0.00000 -0.02243 -0.02239 -0.00554 D49 -3.11985 -0.00046 0.00000 -0.02961 -0.02960 3.13374 D50 -2.62551 -0.00065 0.00000 -0.04850 -0.04848 -2.67400 D51 0.52097 -0.00089 0.00000 -0.05568 -0.05570 0.46528 D52 0.03074 -0.00036 0.00000 -0.01651 -0.01649 0.01425 D53 -3.10632 -0.00045 0.00000 -0.01834 -0.01839 -3.12471 D54 2.71002 0.00077 0.00000 -0.02093 -0.02078 2.68924 D55 -0.42704 0.00068 0.00000 -0.02276 -0.02268 -0.44972 D56 -0.02006 0.00022 0.00000 0.00236 0.00237 -0.01769 D57 3.11795 0.00029 0.00000 0.00382 0.00387 3.12182 D58 0.00247 -0.00002 0.00000 0.01200 0.01199 0.01446 D59 3.14018 0.00018 0.00000 0.01772 0.01771 -3.12530 Item Value Threshold Converged? Maximum Force 0.004356 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.157559 0.001800 NO RMS Displacement 0.037056 0.001200 NO Predicted change in Energy=-4.534861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344121 -0.855962 2.331939 2 6 0 -0.563943 0.519621 2.439901 3 6 0 0.021012 1.353771 1.488762 4 6 0 1.357224 1.005550 0.928721 5 6 0 1.587828 -0.492902 0.795035 6 6 0 0.442628 -1.315220 1.276931 7 1 0 -0.265355 2.416102 1.423492 8 1 0 -1.305400 0.910083 3.151644 9 1 0 -0.907221 -1.559836 2.961537 10 1 0 1.506644 1.508907 -0.065359 11 1 0 2.131476 1.438060 1.622903 12 1 0 1.829465 -0.751395 -0.271927 13 1 0 2.490617 -0.783843 1.401903 14 1 0 0.492942 -2.391291 1.043394 15 6 0 -1.261336 0.617313 -0.101333 16 6 0 -1.052135 -0.773046 -0.204148 17 6 0 -0.258400 -1.003142 -1.441655 18 8 0 0.013644 0.238318 -2.051480 19 1 0 -2.118278 1.103720 0.370664 20 1 0 -1.712767 -1.551614 0.184139 21 6 0 -0.590291 1.245401 -1.271783 22 8 0 -0.461556 2.389049 -1.678197 23 8 0 0.181412 -1.989073 -2.010954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397214 0.000000 3 C 2.393154 1.393787 0.000000 4 C 2.885970 2.492123 1.490090 0.000000 5 C 2.495258 2.891523 2.519201 1.521975 0.000000 6 C 1.393891 2.394228 2.710378 2.518673 1.489938 7 H 3.396746 2.172299 1.102186 2.206178 3.505931 8 H 2.171379 1.099453 2.172879 3.469880 3.986570 9 H 1.099506 2.171194 3.394081 3.980108 3.472369 10 H 3.842521 3.397402 2.155565 1.124228 2.180391 11 H 3.448746 2.962482 2.116403 1.126242 2.170146 12 H 3.393454 3.833784 3.286678 2.179776 1.124107 13 H 2.984277 3.479482 3.267397 2.170347 1.126039 14 H 2.172154 3.397152 3.800863 3.506945 2.205524 15 C 2.988751 2.637001 2.171448 2.840527 3.186501 16 C 2.634368 2.983340 2.922489 3.201844 2.836591 17 C 3.777435 4.180746 3.771002 3.501966 2.944772 18 O 4.532086 4.537097 3.711820 3.357894 3.333975 19 H 3.291593 2.653087 2.426774 3.521389 4.057649 20 H 2.640107 3.270821 3.626195 4.064275 3.519658 21 C 4.178891 3.782069 2.829495 2.948315 3.469530 22 O 5.159949 4.523713 3.366646 3.466706 4.315379 23 O 4.518942 5.163256 4.842349 4.357980 3.477083 6 7 8 9 10 6 C 0.000000 7 H 3.800722 0.000000 8 H 3.394425 2.517200 0.000000 9 H 2.172516 4.311109 2.509021 0.000000 10 H 3.302963 2.485892 4.314543 4.940245 0.000000 11 H 3.248455 2.596370 3.798411 4.473589 1.801573 12 H 2.154108 4.158817 4.930388 4.312577 2.292563 13 H 2.119491 4.223209 4.510069 3.818367 2.894436 14 H 1.102270 4.881651 4.310199 2.516157 4.179529 15 C 2.921949 2.559826 3.266422 3.774460 2.908255 16 C 2.172985 3.665910 3.762766 3.265211 3.431314 17 C 2.824808 4.460980 5.084784 4.485418 3.364515 18 O 3.698085 4.110476 5.409588 5.404785 2.790721 19 H 3.637421 2.502821 2.903810 3.908173 3.673466 20 H 2.428127 4.401564 3.877110 2.891870 4.449004 21 C 3.757612 2.956455 4.493386 5.088300 2.433522 22 O 4.824100 3.108006 5.121209 6.108964 2.692528 23 O 3.366378 5.603622 6.104762 5.108330 4.216330 11 12 13 14 15 11 H 0.000000 12 H 2.911238 0.000000 13 H 2.261565 1.799968 0.000000 14 H 4.205301 2.491109 2.589039 0.000000 15 C 3.893301 3.384599 4.277862 3.666004 0.000000 16 C 4.285147 2.882478 3.889808 2.561706 1.409764 17 C 4.589389 2.406412 3.961187 2.943967 2.329853 18 O 4.407458 2.728286 4.371048 4.089354 2.360569 19 H 4.443006 4.408974 5.086085 4.414310 1.092576 20 H 5.078031 3.660021 4.443068 2.511678 2.233725 21 C 3.977982 3.292738 4.556141 4.445105 1.488203 22 O 4.304122 4.133855 5.316915 5.582989 2.503038 23 O 5.362174 2.696690 4.293320 3.096429 3.538562 16 17 18 19 20 16 C 0.000000 17 C 1.488080 0.000000 18 O 2.360377 1.409652 0.000000 19 H 2.233679 3.344027 3.340778 0.000000 20 H 1.092414 2.249269 3.344002 2.692587 0.000000 21 C 2.329650 2.279244 1.409568 2.247766 3.347081 22 O 3.538424 3.406491 2.234009 2.931660 4.534605 23 O 2.502979 1.220490 2.234067 4.530568 2.932186 21 22 23 21 C 0.000000 22 O 1.220523 0.000000 23 O 3.406423 4.437576 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298109 0.724693 -0.654496 2 6 0 2.311367 -0.672324 -0.673820 3 6 0 1.383734 -1.347873 0.117238 4 6 0 0.983402 -0.773455 1.432589 5 6 0 0.952075 0.748135 1.446446 6 6 0 1.355167 1.362154 0.150139 7 1 0 1.234284 -2.433740 0.001598 8 1 0 2.921581 -1.212468 -1.411844 9 1 0 2.901857 1.296191 -1.374074 10 1 0 -0.014691 -1.182607 1.749278 11 1 0 1.730436 -1.134593 2.194128 12 1 0 -0.069410 1.109301 1.746016 13 1 0 1.663140 1.125623 2.233753 14 1 0 1.184157 2.447308 0.059621 15 6 0 -0.289905 -0.700577 -1.105516 16 6 0 -0.298379 0.709148 -1.099353 17 6 0 -1.433756 1.133528 -0.236102 18 8 0 -2.075765 -0.012128 0.276160 19 1 0 0.065277 -1.336199 -1.920104 20 1 0 0.059476 1.356330 -1.903383 21 6 0 -1.415815 -1.145642 -0.240072 22 8 0 -1.865497 -2.229011 0.097230 23 8 0 -1.902751 2.208406 0.101946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193909 0.8812003 0.6759110 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 470.5634672095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.009607 0.000144 0.015565 Ang= 2.10 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) = -0.504033470846E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107513 -0.000053884 0.000069110 2 6 -0.000323664 -0.000272670 -0.000047826 3 6 0.000502787 0.000397103 0.000137898 4 6 -0.000248488 0.000189533 -0.000227024 5 6 -0.000276779 0.000014298 -0.000149742 6 6 0.000420524 -0.000161544 0.000282634 7 1 -0.000071889 -0.000005938 -0.000039228 8 1 0.000050360 0.000002498 0.000062899 9 1 -0.000039205 -0.000015246 -0.000030363 10 1 -0.000194043 -0.000167855 0.000130179 11 1 0.000097706 0.000040611 -0.000140917 12 1 0.000123906 0.000002364 0.000031215 13 1 -0.000076767 -0.000019960 0.000098998 14 1 -0.000050122 -0.000019209 0.000037543 15 6 -0.000081123 -0.000253129 -0.000220333 16 6 -0.000132929 0.000320747 -0.000288637 17 6 -0.000006493 -0.000119216 0.000084578 18 8 -0.000051390 -0.000012157 0.000044038 19 1 0.000219664 0.000102779 0.000309028 20 1 0.000076462 -0.000118589 -0.000021970 21 6 0.000115289 0.000202378 0.000029614 22 8 0.000003963 0.000028112 -0.000073168 23 8 0.000049746 -0.000081026 -0.000078527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502787 RMS 0.000167170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000953337 RMS 0.000145953 Search for a saddle point. Step number 42 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 30 31 35 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.19797 0.00151 0.00566 0.00750 0.01041 Eigenvalues --- 0.01407 0.01757 0.02050 0.02452 0.02776 Eigenvalues --- 0.03188 0.03492 0.03649 0.04192 0.04446 Eigenvalues --- 0.05267 0.05451 0.05666 0.06200 0.06780 Eigenvalues --- 0.07058 0.07491 0.08536 0.09306 0.10668 Eigenvalues --- 0.10775 0.12149 0.12590 0.14311 0.14949 Eigenvalues --- 0.15578 0.15986 0.18050 0.20986 0.22771 Eigenvalues --- 0.24258 0.25683 0.29447 0.30985 0.31831 Eigenvalues --- 0.32232 0.33349 0.33690 0.34242 0.34801 Eigenvalues --- 0.35816 0.36140 0.36470 0.37687 0.38614 Eigenvalues --- 0.39705 0.39798 0.43398 0.47927 0.50008 Eigenvalues --- 0.56316 0.63573 0.68748 0.81482 1.16851 Eigenvalues --- 1.19287 1.74765 3.39451 Eigenvectors required to have negative eigenvalues: A25 R16 D41 R15 D13 1 -0.38274 0.34598 0.22550 -0.22217 0.21406 D9 D14 R4 D42 D45 1 -0.21192 0.20352 0.18464 -0.17897 0.17537 RFO step: Lambda0=7.805129773D-07 Lambda=-3.30785788D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01265318 RMS(Int)= 0.00009759 Iteration 2 RMS(Cart)= 0.00015529 RMS(Int)= 0.00001887 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64035 0.00005 0.00000 -0.00062 -0.00060 2.63975 R2 2.63407 0.00002 0.00000 0.00215 0.00217 2.63624 R3 2.07777 0.00001 0.00000 -0.00017 -0.00017 2.07760 R4 2.63388 0.00041 0.00000 -0.00014 -0.00014 2.63374 R5 2.07766 0.00001 0.00000 0.00002 0.00002 2.07769 R6 2.81586 -0.00003 0.00000 0.00018 0.00017 2.81603 R7 2.08283 0.00002 0.00000 0.00024 0.00024 2.08307 R8 2.87612 0.00017 0.00000 -0.00034 -0.00037 2.87575 R9 2.12448 0.00003 0.00000 0.00016 0.00016 2.12464 R10 2.12829 0.00000 0.00000 -0.00007 -0.00007 2.12822 R11 2.81557 0.00000 0.00000 -0.00013 -0.00014 2.81543 R12 2.12425 0.00000 0.00000 -0.00017 -0.00017 2.12409 R13 2.12790 0.00000 0.00000 0.00035 0.00035 2.12825 R14 2.08299 0.00001 0.00000 0.00006 0.00006 2.08305 R15 5.49580 -0.00020 0.00000 -0.04193 -0.04193 5.45388 R16 2.66407 -0.00003 0.00000 0.00015 0.00015 2.66422 R17 2.06467 0.00001 0.00000 -0.00016 -0.00016 2.06451 R18 2.81230 0.00016 0.00000 0.00017 0.00017 2.81247 R19 2.81206 -0.00001 0.00000 -0.00011 -0.00011 2.81195 R20 2.06436 0.00003 0.00000 0.00017 0.00017 2.06453 R21 2.66386 0.00001 0.00000 -0.00001 -0.00001 2.66384 R22 2.30639 0.00012 0.00000 0.00006 0.00006 2.30645 R23 2.66370 0.00003 0.00000 0.00019 0.00019 2.66389 R24 2.30645 0.00005 0.00000 0.00006 0.00006 2.30651 A1 2.06197 -0.00006 0.00000 -0.00139 -0.00141 2.06057 A2 2.10069 0.00005 0.00000 -0.00108 -0.00108 2.09961 A3 2.10778 0.00001 0.00000 0.00212 0.00212 2.10990 A4 2.06060 0.00012 0.00000 0.00100 0.00099 2.06159 A5 2.10107 -0.00005 0.00000 -0.00008 -0.00007 2.10100 A6 2.10860 -0.00004 0.00000 -0.00061 -0.00060 2.10801 A7 2.08630 0.00001 0.00000 0.00323 0.00317 2.08947 A8 2.10390 -0.00004 0.00000 -0.00140 -0.00138 2.10252 A9 2.02191 0.00006 0.00000 -0.00070 -0.00067 2.02124 A10 1.98118 -0.00012 0.00000 0.00009 0.00000 1.98118 A11 1.92504 -0.00002 0.00000 -0.00220 -0.00217 1.92287 A12 1.87032 0.00009 0.00000 0.00200 0.00202 1.87235 A13 1.92092 0.00037 0.00000 0.00093 0.00096 1.92188 A14 1.90506 -0.00012 0.00000 -0.00055 -0.00053 1.90453 A15 1.85636 -0.00023 0.00000 -0.00025 -0.00027 1.85610 A16 1.98069 0.00021 0.00000 0.00010 -0.00001 1.98069 A17 1.92020 -0.00002 0.00000 0.00091 0.00094 1.92114 A18 1.90553 -0.00008 0.00000 -0.00055 -0.00053 1.90500 A19 1.92335 0.00002 0.00000 0.00088 0.00091 1.92427 A20 1.87478 -0.00016 0.00000 -0.00253 -0.00250 1.87228 A21 1.85437 0.00002 0.00000 0.00117 0.00115 1.85552 A22 2.09069 0.00003 0.00000 -0.00290 -0.00295 2.08774 A23 2.10339 -0.00008 0.00000 -0.00009 -0.00007 2.10333 A24 2.02104 0.00009 0.00000 0.00139 0.00141 2.02246 A25 1.31520 0.00095 0.00000 0.01273 0.01273 1.32793 A26 1.73353 0.00012 0.00000 -0.00841 -0.00841 1.72513 A27 2.22015 -0.00022 0.00000 0.00779 0.00778 2.22793 A28 0.98984 -0.00002 0.00000 -0.00302 -0.00301 0.98684 A29 2.19810 0.00013 0.00000 0.00131 0.00131 2.19941 A30 1.86708 -0.00006 0.00000 -0.00037 -0.00038 1.86669 A31 2.10080 -0.00004 0.00000 0.00019 0.00020 2.10100 A32 1.86743 0.00012 0.00000 0.00050 0.00050 1.86792 A33 2.19843 0.00007 0.00000 -0.00212 -0.00212 2.19631 A34 2.10360 -0.00016 0.00000 0.00128 0.00128 2.10489 A35 1.90342 -0.00009 0.00000 -0.00035 -0.00035 1.90307 A36 2.35326 0.00008 0.00000 0.00023 0.00023 2.35349 A37 2.02650 0.00001 0.00000 0.00012 0.00012 2.02662 A38 1.88308 0.00009 0.00000 0.00020 0.00019 1.88328 A39 1.90361 -0.00005 0.00000 -0.00002 -0.00002 1.90358 A40 2.35309 0.00008 0.00000 -0.00005 -0.00005 2.35304 A41 2.02649 -0.00003 0.00000 0.00007 0.00007 2.02656 D1 -0.00434 -0.00004 0.00000 0.00441 0.00441 0.00007 D2 2.96667 0.00009 0.00000 0.00643 0.00644 2.97311 D3 -2.97639 -0.00009 0.00000 0.00656 0.00655 -2.96984 D4 -0.00538 0.00005 0.00000 0.00858 0.00858 0.00320 D5 0.59962 -0.00018 0.00000 0.00407 0.00404 0.60367 D6 -2.94609 -0.00006 0.00000 -0.00014 -0.00015 -2.94624 D7 -2.71223 -0.00013 0.00000 0.00158 0.00157 -2.71067 D8 0.02524 -0.00001 0.00000 -0.00263 -0.00263 0.02261 D9 -0.60354 0.00019 0.00000 0.00328 0.00330 -0.60024 D10 2.95043 0.00008 0.00000 0.00032 0.00034 2.95077 D11 2.70941 0.00005 0.00000 0.00119 0.00120 2.71061 D12 -0.01981 -0.00006 0.00000 -0.00176 -0.00176 -0.02157 D13 0.59125 -0.00022 0.00000 -0.02040 -0.02040 0.57085 D14 2.75613 0.00017 0.00000 -0.02081 -0.02082 2.73532 D15 -1.51335 -0.00006 0.00000 -0.02114 -0.02113 -1.53449 D16 -2.94397 -0.00013 0.00000 -0.01779 -0.01779 -2.96176 D17 -0.77909 0.00026 0.00000 -0.01821 -0.01821 -0.79729 D18 1.23461 0.00003 0.00000 -0.01853 -0.01852 1.21609 D19 -0.02081 -0.00001 0.00000 0.02752 0.02752 0.00671 D20 2.14318 0.00014 0.00000 0.02945 0.02944 2.17262 D21 -2.11136 0.00011 0.00000 0.03105 0.03106 -2.08030 D22 -2.18793 -0.00019 0.00000 0.02963 0.02964 -2.15830 D23 -0.02394 -0.00003 0.00000 0.03156 0.03155 0.00762 D24 2.00470 -0.00007 0.00000 0.03316 0.03318 2.03787 D25 2.06408 -0.00005 0.00000 0.02972 0.02972 2.09379 D26 -2.05511 0.00010 0.00000 0.03165 0.03164 -2.02348 D27 -0.02648 0.00007 0.00000 0.03326 0.03326 0.00678 D28 -0.70776 0.00004 0.00000 0.00579 0.00582 -0.70194 D29 1.49150 0.00015 0.00000 0.00499 0.00495 1.49645 D30 -2.73023 0.00007 0.00000 0.00468 0.00468 -2.72555 D31 -0.56007 0.00012 0.00000 -0.02121 -0.02121 -0.58128 D32 2.96726 0.00005 0.00000 -0.01692 -0.01692 2.95033 D33 -2.72236 -0.00001 0.00000 -0.02315 -0.02314 -2.74550 D34 0.80497 -0.00008 0.00000 -0.01887 -0.01886 0.78611 D35 1.54790 0.00004 0.00000 -0.02359 -0.02360 1.52430 D36 -1.20796 -0.00003 0.00000 -0.01931 -0.01932 -1.22728 D37 -1.23301 -0.00045 0.00000 -0.01212 -0.01211 -1.24511 D38 1.39597 -0.00034 0.00000 -0.01173 -0.01173 1.38425 D39 -3.05250 -0.00030 0.00000 -0.01701 -0.01703 -3.06953 D40 -1.01572 0.00001 0.00000 0.01081 0.01081 -1.00491 D41 2.62509 -0.00001 0.00000 0.01097 0.01097 2.63606 D42 2.62938 0.00005 0.00000 0.00769 0.00769 2.63707 D43 -0.01300 0.00003 0.00000 0.00786 0.00786 -0.00514 D44 -0.00515 0.00002 0.00000 0.00548 0.00548 0.00033 D45 -2.64753 0.00000 0.00000 0.00565 0.00565 -2.64188 D46 1.56749 0.00017 0.00000 -0.01823 -0.01823 1.54926 D47 -1.57642 0.00014 0.00000 -0.01979 -0.01979 -1.59621 D48 -0.00554 -0.00001 0.00000 -0.00718 -0.00717 -0.01271 D49 3.13374 -0.00004 0.00000 -0.00873 -0.00873 3.12501 D50 -2.67400 -0.00010 0.00000 -0.00964 -0.00964 -2.68364 D51 0.46528 -0.00013 0.00000 -0.01120 -0.01120 0.45408 D52 0.01425 -0.00002 0.00000 -0.00210 -0.00210 0.01215 D53 -3.12471 -0.00003 0.00000 -0.00133 -0.00133 -3.12604 D54 2.68924 0.00007 0.00000 -0.00341 -0.00341 2.68583 D55 -0.44972 0.00006 0.00000 -0.00264 -0.00264 -0.45236 D56 -0.01769 0.00002 0.00000 -0.00241 -0.00241 -0.02010 D57 3.12182 0.00002 0.00000 -0.00302 -0.00302 3.11881 D58 0.01446 0.00000 0.00000 0.00584 0.00584 0.02031 D59 -3.12530 0.00002 0.00000 0.00707 0.00708 -3.11822 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.053725 0.001800 NO RMS Displacement 0.012603 0.001200 NO Predicted change in Energy=-1.645475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347108 -0.857699 2.331888 2 6 0 -0.561015 0.518443 2.440509 3 6 0 0.023720 1.351297 1.488205 4 6 0 1.354960 1.000568 0.917747 5 6 0 1.590610 -0.498498 0.803342 6 6 0 0.439802 -1.318197 1.276026 7 1 0 -0.259959 2.414668 1.426061 8 1 0 -1.297318 0.911912 3.155955 9 1 0 -0.915989 -1.558688 2.959347 10 1 0 1.488227 1.490595 -0.085342 11 1 0 2.136891 1.446327 1.594666 12 1 0 1.851295 -0.768292 -0.256219 13 1 0 2.482436 -0.781179 1.430333 14 1 0 0.486615 -2.394072 1.040708 15 6 0 -1.262893 0.618502 -0.098945 16 6 0 -1.049265 -0.770945 -0.205986 17 6 0 -0.251566 -0.995130 -1.441958 18 8 0 0.016158 0.248918 -2.048398 19 1 0 -2.118616 1.102034 0.378000 20 1 0 -1.710188 -1.551251 0.178549 21 6 0 -0.596951 1.251445 -1.269810 22 8 0 -0.479327 2.395721 -1.677916 23 8 0 0.193570 -1.977908 -2.012634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396897 0.000000 3 C 2.393529 1.393716 0.000000 4 C 2.889634 2.494435 1.490179 0.000000 5 C 2.494038 2.888593 2.519112 1.521781 0.000000 6 C 1.395038 2.393930 2.710045 2.518441 1.489864 7 H 3.396543 2.171499 1.102312 2.205907 3.506982 8 H 2.171062 1.099465 2.172462 3.471601 3.982985 9 H 1.099416 2.170178 3.393424 3.984360 3.472088 10 H 3.837439 3.394760 2.154121 1.124311 2.180994 11 H 3.467317 2.975755 2.117984 1.126205 2.169553 12 H 3.396950 3.840217 3.297833 2.180232 1.124018 13 H 2.970686 3.460067 3.255163 2.169923 1.126223 14 H 2.173173 3.397016 3.800304 3.506097 2.206432 15 C 2.987772 2.636564 2.170578 2.834217 3.194415 16 C 2.634646 2.984099 2.919845 3.190820 2.839351 17 C 3.777556 4.178542 3.763955 3.483093 2.946460 18 O 4.532491 4.533879 3.704438 3.339968 3.342148 19 H 3.285799 2.649650 2.425756 3.516724 4.062139 20 H 2.641187 3.274247 3.625799 4.056269 3.520500 21 C 4.181284 3.782202 2.828754 2.942499 3.485066 22 O 5.165341 4.526839 3.371676 3.471098 4.337947 23 O 4.519079 5.160586 4.834080 4.336736 3.474205 6 7 8 9 10 6 C 0.000000 7 H 3.800850 0.000000 8 H 3.394865 2.515337 0.000000 9 H 2.174759 4.309164 2.507575 0.000000 10 H 3.292694 2.488856 4.312788 4.934421 0.000000 11 H 3.259484 2.590561 3.810120 4.495836 1.801431 12 H 2.154642 4.173571 4.937589 4.315374 2.294251 13 H 2.117676 4.211197 4.486743 3.806796 2.906317 14 H 1.102303 4.881582 4.311174 2.519195 4.166755 15 C 2.922417 2.560807 3.268279 3.770099 2.886069 16 C 2.170984 3.665339 3.767783 3.264604 3.401174 17 C 2.823083 4.455595 5.086375 4.486707 3.323569 18 O 3.699611 4.103484 5.408334 5.404984 2.749971 19 H 3.634484 2.505204 2.903052 3.897320 3.657183 20 H 2.425124 4.403176 3.886204 2.891997 4.421801 21 C 3.762871 2.955397 4.493684 5.087672 2.410005 22 O 4.833607 3.111777 5.122217 6.110011 2.688273 23 O 3.363203 5.596878 6.106400 5.111503 4.173860 11 12 13 14 15 11 H 0.000000 12 H 2.900324 0.000000 13 H 2.260130 1.800823 0.000000 14 H 4.216508 2.487474 2.595483 0.000000 15 C 3.887434 3.412638 4.280804 3.665404 0.000000 16 C 4.279046 2.900996 3.892372 2.558851 1.409843 17 C 4.570178 2.424758 3.971220 2.943735 2.330295 18 O 4.382148 2.759411 4.386935 4.092591 2.360706 19 H 4.439387 4.434021 5.081690 4.410121 1.092494 20 H 5.078472 3.672357 4.442754 2.505915 2.232690 21 C 3.964480 3.331758 4.572194 4.449989 1.488294 22 O 4.296014 4.178994 5.340968 5.591607 2.503125 23 O 5.339897 2.701151 4.304079 3.095475 3.539044 16 17 18 19 20 16 C 0.000000 17 C 1.488022 0.000000 18 O 2.360027 1.409645 0.000000 19 H 2.234413 3.346075 3.342525 0.000000 20 H 1.092504 2.250087 3.343676 2.691935 0.000000 21 C 2.329457 2.279479 1.409668 2.247903 3.345466 22 O 3.538245 3.406673 2.234172 2.930476 4.532115 23 O 2.503073 1.220520 2.234168 4.532922 2.933873 21 22 23 21 C 0.000000 22 O 1.220554 0.000000 23 O 3.406675 4.437731 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305643 0.698951 -0.662293 2 6 0 2.305802 -0.697945 -0.664281 3 6 0 1.369723 -1.356074 0.131374 4 6 0 0.963842 -0.764249 1.437374 5 6 0 0.967834 0.757521 1.441766 6 6 0 1.368073 1.353966 0.136486 7 1 0 1.212518 -2.442123 0.027082 8 1 0 2.914894 -1.252845 -1.392234 9 1 0 2.912741 1.254728 -1.391168 10 1 0 -0.048381 -1.149135 1.739600 11 1 0 1.689527 -1.137307 2.213614 12 1 0 -0.040032 1.145057 1.753916 13 1 0 1.700600 1.122795 2.215076 14 1 0 1.206122 2.439451 0.033692 15 6 0 -0.294218 -0.706203 -1.101662 16 6 0 -0.292012 0.703638 -1.102206 17 6 0 -1.421903 1.141394 -0.238538 18 8 0 -2.073191 0.003172 0.278546 19 1 0 0.060110 -1.349483 -1.910479 20 1 0 0.069291 1.342436 -1.911503 21 6 0 -1.426386 -1.138080 -0.237546 22 8 0 -1.890239 -2.216140 0.097688 23 8 0 -1.881043 2.221582 0.096210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196010 0.8814323 0.6759783 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 470.5940860915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003149 0.000250 0.004434 Ang= 0.62 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) = -0.504107045655E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110489 -0.000056996 -0.000701374 2 6 -0.000189121 -0.000405061 0.000366104 3 6 0.000505945 0.000566697 -0.000328330 4 6 -0.000279783 0.000327341 0.000053751 5 6 -0.000214471 -0.000185344 -0.000142578 6 6 -0.000376956 0.000004970 0.000813053 7 1 -0.000047339 -0.000025316 -0.000078779 8 1 -0.000029785 0.000012126 0.000022971 9 1 0.000160496 -0.000179230 -0.000047733 10 1 0.000168899 -0.000172355 0.000199105 11 1 0.000013097 0.000053919 -0.000109499 12 1 -0.000095965 0.000064261 -0.000015321 13 1 0.000013233 -0.000023113 -0.000061239 14 1 0.000012506 0.000055736 0.000076567 15 6 0.000177881 0.000137522 -0.000221272 16 6 0.000042685 -0.000079308 0.000208233 17 6 -0.000063698 -0.000037588 0.000053459 18 8 -0.000146306 0.000006660 -0.000056640 19 1 0.000041909 0.000006485 0.000150202 20 1 0.000096255 -0.000205598 -0.000158842 21 6 -0.000046762 0.000170634 -0.000009801 22 8 0.000071451 -0.000044515 -0.000015528 23 8 0.000075338 0.000008074 0.000003489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813053 RMS 0.000213964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786645 RMS 0.000148004 Search for a saddle point. Step number 43 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 25 29 30 35 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.20879 0.00154 0.00658 0.00794 0.00984 Eigenvalues --- 0.01317 0.01728 0.02093 0.02467 0.02785 Eigenvalues --- 0.03225 0.03505 0.03646 0.04208 0.04549 Eigenvalues --- 0.05266 0.05431 0.05689 0.06201 0.06776 Eigenvalues --- 0.07139 0.07486 0.08539 0.09319 0.10603 Eigenvalues --- 0.10794 0.12159 0.12684 0.14335 0.14917 Eigenvalues --- 0.15566 0.16047 0.18055 0.20994 0.22800 Eigenvalues --- 0.24285 0.25847 0.29530 0.30991 0.31834 Eigenvalues --- 0.32236 0.33364 0.33692 0.34234 0.34816 Eigenvalues --- 0.35792 0.36111 0.36481 0.37697 0.38609 Eigenvalues --- 0.39695 0.39806 0.43479 0.47986 0.50034 Eigenvalues --- 0.56266 0.63471 0.68516 0.81056 1.16852 Eigenvalues --- 1.19277 1.74600 3.39353 Eigenvectors required to have negative eigenvalues: A25 R16 R15 D41 D9 1 -0.38285 0.34849 -0.22695 0.22243 -0.21240 D13 D14 R4 D42 D45 1 0.21192 0.19632 0.18756 -0.18434 0.17503 RFO step: Lambda0=5.938543070D-07 Lambda=-2.44543708D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00797139 RMS(Int)= 0.00002697 Iteration 2 RMS(Cart)= 0.00003893 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63975 0.00006 0.00000 0.00063 0.00063 2.64038 R2 2.63624 -0.00079 0.00000 -0.00353 -0.00353 2.63271 R3 2.07760 0.00000 0.00000 0.00019 0.00019 2.07778 R4 2.63374 0.00064 0.00000 0.00134 0.00134 2.63508 R5 2.07769 0.00004 0.00000 0.00024 0.00024 2.07792 R6 2.81603 -0.00013 0.00000 -0.00062 -0.00062 2.81541 R7 2.08307 -0.00001 0.00000 -0.00021 -0.00021 2.08286 R8 2.87575 0.00020 0.00000 0.00102 0.00102 2.87677 R9 2.12464 -0.00018 0.00000 -0.00013 -0.00013 2.12450 R10 2.12822 -0.00004 0.00000 -0.00038 -0.00038 2.12784 R11 2.81543 0.00011 0.00000 -0.00071 -0.00071 2.81472 R12 2.12409 -0.00002 0.00000 0.00005 0.00005 2.12413 R13 2.12825 -0.00002 0.00000 -0.00015 -0.00015 2.12810 R14 2.08305 -0.00007 0.00000 -0.00032 -0.00032 2.08273 R15 5.45388 -0.00023 0.00000 0.00530 0.00530 5.45918 R16 2.66422 0.00033 0.00000 0.00036 0.00036 2.66458 R17 2.06451 0.00004 0.00000 0.00020 0.00020 2.06472 R18 2.81247 0.00006 0.00000 -0.00072 -0.00071 2.81175 R19 2.81195 -0.00003 0.00000 0.00032 0.00032 2.81227 R20 2.06453 0.00003 0.00000 0.00021 0.00021 2.06474 R21 2.66384 -0.00001 0.00000 -0.00028 -0.00028 2.66357 R22 2.30645 0.00002 0.00000 0.00001 0.00001 2.30646 R23 2.66389 -0.00005 0.00000 -0.00028 -0.00028 2.66360 R24 2.30651 -0.00003 0.00000 -0.00002 -0.00002 2.30649 A1 2.06057 0.00008 0.00000 0.00151 0.00150 2.06206 A2 2.09961 0.00020 0.00000 0.00405 0.00405 2.10366 A3 2.10990 -0.00028 0.00000 -0.00444 -0.00445 2.10545 A4 2.06159 -0.00003 0.00000 0.00001 0.00001 2.06159 A5 2.10100 0.00001 0.00000 -0.00035 -0.00035 2.10064 A6 2.10801 0.00002 0.00000 -0.00046 -0.00047 2.10754 A7 2.08947 -0.00007 0.00000 0.00009 0.00008 2.08955 A8 2.10252 0.00007 0.00000 0.00020 0.00020 2.10271 A9 2.02124 0.00003 0.00000 0.00020 0.00020 2.02144 A10 1.98118 -0.00016 0.00000 0.00010 0.00010 1.98128 A11 1.92287 0.00000 0.00000 0.00145 0.00146 1.92433 A12 1.87235 0.00004 0.00000 0.00208 0.00208 1.87442 A13 1.92188 0.00011 0.00000 -0.00264 -0.00264 1.91923 A14 1.90453 0.00013 0.00000 0.00204 0.00204 1.90656 A15 1.85610 -0.00012 0.00000 -0.00311 -0.00311 1.85299 A16 1.98069 0.00013 0.00000 0.00091 0.00090 1.98159 A17 1.92114 -0.00008 0.00000 -0.00117 -0.00117 1.91997 A18 1.90500 -0.00002 0.00000 -0.00004 -0.00004 1.90496 A19 1.92427 0.00001 0.00000 -0.00028 -0.00028 1.92399 A20 1.87228 -0.00009 0.00000 0.00028 0.00029 1.87257 A21 1.85552 0.00003 0.00000 0.00032 0.00032 1.85584 A22 2.08774 0.00010 0.00000 0.00116 0.00116 2.08890 A23 2.10333 -0.00007 0.00000 0.00039 0.00038 2.10371 A24 2.02246 -0.00002 0.00000 -0.00072 -0.00072 2.02174 A25 1.32793 -0.00057 0.00000 -0.00018 -0.00018 1.32775 A26 1.72513 -0.00017 0.00000 -0.00752 -0.00752 1.71761 A27 2.22793 0.00000 0.00000 0.01021 0.01020 2.23814 A28 0.98684 0.00017 0.00000 0.00178 0.00179 0.98863 A29 2.19941 0.00010 0.00000 -0.00358 -0.00357 2.19584 A30 1.86669 -0.00003 0.00000 0.00102 0.00102 1.86771 A31 2.10100 -0.00004 0.00000 0.00146 0.00145 2.10245 A32 1.86792 -0.00007 0.00000 -0.00127 -0.00128 1.86664 A33 2.19631 0.00029 0.00000 0.00582 0.00581 2.20212 A34 2.10489 -0.00023 0.00000 -0.00548 -0.00547 2.09941 A35 1.90307 0.00004 0.00000 0.00071 0.00070 1.90376 A36 2.35349 0.00002 0.00000 -0.00015 -0.00014 2.35335 A37 2.02662 -0.00006 0.00000 -0.00056 -0.00055 2.02607 A38 1.88328 0.00007 0.00000 0.00002 0.00000 1.88328 A39 1.90358 -0.00001 0.00000 -0.00026 -0.00028 1.90331 A40 2.35304 0.00008 0.00000 0.00069 0.00070 2.35373 A41 2.02656 -0.00007 0.00000 -0.00042 -0.00042 2.02614 D1 0.00007 0.00000 0.00000 0.00296 0.00296 0.00303 D2 2.97311 -0.00001 0.00000 -0.00240 -0.00239 2.97072 D3 -2.96984 -0.00005 0.00000 -0.00385 -0.00386 -2.97370 D4 0.00320 -0.00006 0.00000 -0.00920 -0.00922 -0.00601 D5 0.60367 -0.00008 0.00000 -0.00561 -0.00561 0.59806 D6 -2.94624 -0.00006 0.00000 -0.00347 -0.00347 -2.94971 D7 -2.71067 0.00002 0.00000 0.00211 0.00209 -2.70857 D8 0.02261 0.00004 0.00000 0.00425 0.00424 0.02685 D9 -0.60024 0.00000 0.00000 0.00143 0.00143 -0.59881 D10 2.95077 -0.00008 0.00000 0.00004 0.00004 2.95081 D11 2.71061 0.00001 0.00000 0.00679 0.00679 2.71740 D12 -0.02157 -0.00006 0.00000 0.00541 0.00541 -0.01616 D13 0.57085 -0.00006 0.00000 -0.00330 -0.00330 0.56755 D14 2.73532 -0.00003 0.00000 -0.00558 -0.00558 2.72974 D15 -1.53449 -0.00015 0.00000 -0.00736 -0.00736 -1.54184 D16 -2.96176 0.00002 0.00000 -0.00198 -0.00198 -2.96374 D17 -0.79729 0.00006 0.00000 -0.00426 -0.00426 -0.80155 D18 1.21609 -0.00006 0.00000 -0.00604 -0.00604 1.21005 D19 0.00671 -0.00012 0.00000 0.00034 0.00034 0.00705 D20 2.17262 -0.00006 0.00000 -0.00028 -0.00028 2.17235 D21 -2.08030 -0.00008 0.00000 -0.00058 -0.00058 -2.08088 D22 -2.15830 -0.00009 0.00000 0.00039 0.00039 -2.15791 D23 0.00762 -0.00003 0.00000 -0.00022 -0.00023 0.00739 D24 2.03787 -0.00005 0.00000 -0.00053 -0.00053 2.03734 D25 2.09379 -0.00008 0.00000 0.00446 0.00446 2.09825 D26 -2.02348 -0.00003 0.00000 0.00385 0.00385 -2.01963 D27 0.00678 -0.00004 0.00000 0.00354 0.00354 0.01033 D28 -0.70194 -0.00028 0.00000 0.00122 0.00122 -0.70072 D29 1.49645 -0.00040 0.00000 0.00050 0.00050 1.49695 D30 -2.72555 -0.00025 0.00000 -0.00025 -0.00024 -2.72579 D31 -0.58128 0.00004 0.00000 0.00359 0.00359 -0.57769 D32 2.95033 0.00003 0.00000 0.00132 0.00131 2.95164 D33 -2.74550 0.00004 0.00000 0.00468 0.00469 -2.74081 D34 0.78611 0.00002 0.00000 0.00241 0.00241 0.78853 D35 1.52430 0.00004 0.00000 0.00429 0.00429 1.52859 D36 -1.22728 0.00003 0.00000 0.00202 0.00202 -1.22526 D37 -1.24511 -0.00009 0.00000 -0.00867 -0.00867 -1.25378 D38 1.38425 -0.00021 0.00000 -0.01290 -0.01293 1.37132 D39 -3.06953 -0.00016 0.00000 -0.01471 -0.01469 -3.08423 D40 -1.00491 -0.00014 0.00000 0.00235 0.00237 -1.00254 D41 2.63606 -0.00005 0.00000 0.00628 0.00630 2.64237 D42 2.63707 0.00001 0.00000 0.00073 0.00073 2.63779 D43 -0.00514 0.00010 0.00000 0.00467 0.00466 -0.00048 D44 0.00033 -0.00001 0.00000 0.00224 0.00223 0.00256 D45 -2.64188 0.00008 0.00000 0.00617 0.00617 -2.63572 D46 1.54926 -0.00008 0.00000 -0.00574 -0.00574 1.54352 D47 -1.59621 -0.00007 0.00000 -0.00145 -0.00145 -1.59766 D48 -0.01271 0.00006 0.00000 0.00369 0.00369 -0.00902 D49 3.12501 0.00007 0.00000 0.00798 0.00798 3.13299 D50 -2.68364 -0.00001 0.00000 0.00683 0.00684 -2.67680 D51 0.45408 0.00001 0.00000 0.01113 0.01113 0.46521 D52 0.01215 -0.00004 0.00000 -0.00746 -0.00746 0.00469 D53 -3.12604 -0.00006 0.00000 -0.00868 -0.00868 -3.13472 D54 2.68583 0.00005 0.00000 -0.00734 -0.00733 2.67850 D55 -0.45236 0.00003 0.00000 -0.00856 -0.00855 -0.46090 D56 -0.02010 0.00008 0.00000 0.00975 0.00976 -0.01034 D57 3.11881 0.00009 0.00000 0.01071 0.01072 3.12953 D58 0.02031 -0.00008 0.00000 -0.00837 -0.00837 0.01194 D59 -3.11822 -0.00009 0.00000 -0.01176 -0.01176 -3.12998 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.027649 0.001800 NO RMS Displacement 0.007977 0.001200 NO Predicted change in Energy=-1.197749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350720 -0.854389 2.332507 2 6 0 -0.560865 0.522841 2.438926 3 6 0 0.027552 1.353067 1.485556 4 6 0 1.357269 0.996944 0.915739 5 6 0 1.589326 -0.503634 0.806729 6 6 0 0.437630 -1.319712 1.282319 7 1 0 -0.252832 2.417077 1.421439 8 1 0 -1.300569 0.918861 3.149634 9 1 0 -0.917590 -1.556126 2.961121 10 1 0 1.491650 1.480227 -0.090390 11 1 0 2.142223 1.445985 1.586629 12 1 0 1.848330 -0.776770 -0.252415 13 1 0 2.481166 -0.785970 1.433710 14 1 0 0.483969 -2.396377 1.051359 15 6 0 -1.265013 0.616302 -0.096694 16 6 0 -1.045772 -0.772184 -0.207299 17 6 0 -0.247558 -0.988196 -1.444596 18 8 0 0.006053 0.257859 -2.052636 19 1 0 -2.123743 1.091711 0.383249 20 1 0 -1.701167 -1.560637 0.170327 21 6 0 -0.605400 1.255769 -1.267116 22 8 0 -0.488051 2.402237 -1.669070 23 8 0 0.208201 -1.966316 -2.014898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397229 0.000000 3 C 2.394426 1.394426 0.000000 4 C 2.889964 2.494817 1.489853 0.000000 5 C 2.492951 2.888086 2.519381 1.522323 0.000000 6 C 1.393168 2.393687 2.711681 2.519328 1.489487 7 H 3.397369 2.172163 1.102200 2.205660 3.507416 8 H 2.171249 1.099590 2.172923 3.472821 3.982987 9 H 1.099515 2.173027 3.396173 3.984563 3.468973 10 H 3.836037 3.395120 2.154845 1.124240 2.179465 11 H 3.473157 2.980821 2.119123 1.126003 2.171394 12 H 3.394652 3.838818 3.297268 2.179859 1.124043 13 H 2.971884 3.460838 3.255516 2.170304 1.126142 14 H 2.171583 3.396889 3.801996 3.506519 2.205479 15 C 2.983266 2.633235 2.171880 2.836595 3.196511 16 C 2.634477 2.985755 2.921382 3.188359 2.836214 17 C 3.780879 4.178892 3.760716 3.476698 2.945744 18 O 4.538046 4.534947 3.703882 3.344141 3.355979 19 H 3.275747 2.644241 2.431350 3.522779 4.063415 20 H 2.645282 3.284466 3.634277 4.055971 3.514201 21 C 4.180300 3.778084 2.826181 2.946848 3.494733 22 O 5.161113 4.518081 3.364263 3.472936 4.346166 23 O 4.522024 5.159836 4.827433 4.323182 3.465332 6 7 8 9 10 6 C 0.000000 7 H 3.802589 0.000000 8 H 3.394026 2.515762 0.000000 9 H 2.170459 4.312641 2.511528 0.000000 10 H 3.291648 2.491291 4.313858 4.933112 0.000000 11 H 3.263024 2.589709 3.817547 4.501596 1.799113 12 H 2.154128 4.173407 4.936057 4.310977 2.290744 13 H 2.117508 4.211224 4.489138 3.804954 2.904767 14 H 1.102133 4.883562 4.310236 2.513480 4.164982 15 C 2.923836 2.563598 3.260591 3.767012 2.888874 16 C 2.172379 3.667823 3.767433 3.266479 3.394927 17 C 2.831157 4.450850 5.084549 4.492419 3.309354 18 O 3.714420 4.098590 5.404423 5.411231 2.748016 19 H 3.630967 2.516892 2.891432 3.887322 3.666926 20 H 2.422608 4.414201 3.896750 2.898715 4.416889 21 C 3.771025 2.949792 4.483798 5.087456 2.415095 22 O 4.839471 3.099483 5.106906 6.106702 2.694725 23 O 3.367844 5.588837 6.105163 5.118245 4.150859 11 12 13 14 15 11 H 0.000000 12 H 2.899844 0.000000 13 H 2.262717 1.800995 0.000000 14 H 4.219013 2.486853 2.593916 0.000000 15 C 3.889885 3.414352 4.282798 3.667860 0.000000 16 C 4.278056 2.894457 3.890037 2.561705 1.410032 17 C 4.563399 2.420484 3.971332 2.957684 2.329477 18 O 4.383961 2.775831 4.401179 4.111953 2.360041 19 H 4.446583 4.435386 5.082750 4.406052 1.092601 20 H 5.081077 3.659520 4.437134 2.499900 2.236201 21 C 3.966040 3.343893 4.581490 4.460967 1.487916 22 O 4.293289 4.191857 5.348659 5.601094 2.503118 23 O 5.324963 2.685403 4.295635 3.108526 3.538330 16 17 18 19 20 16 C 0.000000 17 C 1.488190 0.000000 18 O 2.360634 1.409498 0.000000 19 H 2.232683 3.344712 3.341388 0.000000 20 H 1.092613 2.246919 3.341122 2.694226 0.000000 21 C 2.330178 2.279238 1.409517 2.248552 3.346504 22 O 3.539035 3.406355 2.233745 2.933425 4.534248 23 O 2.503161 1.220524 2.233661 4.532174 2.930097 21 22 23 21 C 0.000000 22 O 1.220543 0.000000 23 O 3.406311 4.437185 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308690 0.682219 -0.669820 2 6 0 2.300155 -0.714944 -0.659241 3 6 0 1.360531 -1.360385 0.143839 4 6 0 0.958645 -0.753642 1.443844 5 6 0 0.975156 0.768565 1.434707 6 6 0 1.380595 1.351159 0.125213 7 1 0 1.196343 -2.446214 0.049700 8 1 0 2.901153 -1.279882 -1.386390 9 1 0 2.919761 1.231538 -1.400419 10 1 0 -0.057838 -1.124664 1.748838 11 1 0 1.676765 -1.127776 2.226283 12 1 0 -0.030281 1.165905 1.742425 13 1 0 1.709820 1.134607 2.205731 14 1 0 1.228262 2.437120 0.014849 15 6 0 -0.295954 -0.707324 -1.099797 16 6 0 -0.289864 0.702692 -1.102909 17 6 0 -1.419238 1.143358 -0.239753 18 8 0 -2.079185 0.007437 0.270970 19 1 0 0.058265 -1.349961 -1.909318 20 1 0 0.068667 1.344245 -1.911407 21 6 0 -1.430711 -1.135851 -0.238063 22 8 0 -1.893834 -2.212283 0.103315 23 8 0 -1.871848 2.224847 0.099665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195161 0.8813046 0.6758416 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 470.5689831943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002287 -0.000089 0.001829 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504087033065E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 -0.000165376 0.000115976 0.000804229 2 6 -0.000237769 0.000106294 -0.000491081 3 6 0.000111837 -0.000251395 0.000732805 4 6 -0.000116172 -0.000111344 -0.000366167 5 6 0.000096168 0.000333543 -0.000164209 6 6 0.000659830 -0.000196480 -0.000360650 7 1 -0.000138171 -0.000020878 -0.000127134 8 1 0.000178025 0.000000682 0.000078884 9 1 -0.000264515 0.000255331 0.000069381 10 1 -0.000107206 0.000006238 0.000044508 11 1 -0.000043430 -0.000122815 0.000192322 12 1 0.000021467 0.000005303 0.000021197 13 1 0.000036357 -0.000019947 -0.000035611 14 1 -0.000027959 -0.000098304 -0.000019119 15 6 -0.000536138 -0.000702239 -0.000135575 16 6 -0.000000532 0.000234725 -0.000482179 17 6 0.000069499 -0.000183294 -0.000053751 18 8 0.000147138 0.000029466 0.000035402 19 1 0.000295815 0.000259380 0.000231729 20 1 -0.000045488 0.000219155 0.000159684 21 6 0.000233450 0.000239581 0.000026344 22 8 -0.000143736 0.000018241 -0.000061929 23 8 -0.000023094 -0.000117221 -0.000099079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804229 RMS 0.000252919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001935066 RMS 0.000243354 Search for a saddle point. Step number 44 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 25 29 30 35 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.21651 0.00012 0.00672 0.00906 0.01043 Eigenvalues --- 0.01386 0.01755 0.02058 0.02504 0.02805 Eigenvalues --- 0.03243 0.03472 0.03692 0.04204 0.04592 Eigenvalues --- 0.05251 0.05415 0.05715 0.06203 0.06782 Eigenvalues --- 0.07304 0.07485 0.08554 0.09321 0.10534 Eigenvalues --- 0.10837 0.12156 0.12733 0.14375 0.14874 Eigenvalues --- 0.15552 0.16087 0.18092 0.21038 0.22802 Eigenvalues --- 0.24374 0.25913 0.29617 0.31015 0.31833 Eigenvalues --- 0.32238 0.33374 0.33707 0.34232 0.34826 Eigenvalues --- 0.35812 0.36106 0.36491 0.37700 0.38620 Eigenvalues --- 0.39691 0.39828 0.43815 0.48058 0.50076 Eigenvalues --- 0.56221 0.63432 0.68367 0.80953 1.16855 Eigenvalues --- 1.19270 1.74568 3.39304 Eigenvectors required to have negative eigenvalues: A25 R16 R15 D9 D13 1 0.38230 -0.34927 0.22959 0.21704 -0.21698 D41 D14 R4 D42 D11 1 -0.21348 -0.20301 -0.18622 0.17966 0.17758 RFO step: Lambda0=3.036160909D-06 Lambda=-4.58578540D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05325087 RMS(Int)= 0.00120678 Iteration 2 RMS(Cart)= 0.00227040 RMS(Int)= 0.00016551 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00016550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 -0.00020 0.00000 0.00084 0.00103 2.64141 R2 2.63271 0.00089 0.00000 -0.00426 -0.00415 2.62855 R3 2.07778 0.00001 0.00000 0.00034 0.00034 2.07813 R4 2.63508 -0.00038 0.00000 0.00206 0.00213 2.63721 R5 2.07792 -0.00007 0.00000 0.00010 0.00010 2.07802 R6 2.81541 0.00011 0.00000 0.00252 0.00241 2.81783 R7 2.08286 0.00002 0.00000 -0.00064 -0.00064 2.08222 R8 2.87677 -0.00016 0.00000 0.00033 0.00014 2.87692 R9 2.12450 0.00029 0.00000 -0.00043 -0.00043 2.12408 R10 2.12784 0.00004 0.00000 0.00056 0.00056 2.12840 R11 2.81472 0.00012 0.00000 0.00003 -0.00002 2.81470 R12 2.12413 -0.00002 0.00000 0.00025 0.00025 2.12438 R13 2.12810 0.00001 0.00000 -0.00024 -0.00024 2.12786 R14 2.08273 0.00010 0.00000 0.00023 0.00023 2.08296 R15 5.45918 0.00000 0.00000 0.09784 0.09784 5.55702 R16 2.66458 -0.00027 0.00000 -0.00100 -0.00098 2.66360 R17 2.06472 -0.00002 0.00000 -0.00024 -0.00024 2.06447 R18 2.81175 0.00020 0.00000 -0.00207 -0.00202 2.80973 R19 2.81227 0.00013 0.00000 -0.00099 -0.00102 2.81125 R20 2.06474 -0.00008 0.00000 -0.00012 -0.00012 2.06462 R21 2.66357 0.00012 0.00000 -0.00093 -0.00097 2.66259 R22 2.30646 0.00013 0.00000 0.00006 0.00006 2.30652 R23 2.66360 0.00016 0.00000 -0.00054 -0.00053 2.66307 R24 2.30649 0.00002 0.00000 0.00011 0.00011 2.30661 A1 2.06206 -0.00016 0.00000 0.00281 0.00266 2.06473 A2 2.10366 -0.00027 0.00000 0.00662 0.00669 2.11035 A3 2.10545 0.00042 0.00000 -0.00810 -0.00804 2.09740 A4 2.06159 0.00014 0.00000 -0.00367 -0.00386 2.05773 A5 2.10064 -0.00005 0.00000 -0.00006 0.00003 2.10067 A6 2.10754 -0.00006 0.00000 0.00503 0.00510 2.11264 A7 2.08955 0.00016 0.00000 -0.00827 -0.00876 2.08079 A8 2.10271 -0.00016 0.00000 0.00467 0.00489 2.10760 A9 2.02144 0.00001 0.00000 0.00193 0.00218 2.02362 A10 1.98128 0.00008 0.00000 -0.00252 -0.00326 1.97803 A11 1.92433 0.00013 0.00000 -0.00234 -0.00208 1.92225 A12 1.87442 -0.00010 0.00000 -0.00615 -0.00598 1.86844 A13 1.91923 0.00018 0.00000 0.01118 0.01144 1.93067 A14 1.90656 -0.00016 0.00000 -0.00123 -0.00110 1.90546 A15 1.85299 -0.00014 0.00000 0.00083 0.00070 1.85369 A16 1.98159 -0.00005 0.00000 0.00141 0.00059 1.98217 A17 1.91997 0.00003 0.00000 0.00075 0.00101 1.92098 A18 1.90496 0.00000 0.00000 -0.00174 -0.00155 1.90341 A19 1.92399 0.00010 0.00000 -0.00080 -0.00055 1.92344 A20 1.87257 -0.00005 0.00000 0.00297 0.00323 1.87580 A21 1.85584 -0.00003 0.00000 -0.00285 -0.00296 1.85289 A22 2.08890 -0.00006 0.00000 0.00710 0.00670 2.09560 A23 2.10371 0.00001 0.00000 0.00207 0.00224 2.10595 A24 2.02174 0.00007 0.00000 -0.00598 -0.00580 2.01594 A25 1.32775 0.00194 0.00000 -0.03235 -0.03235 1.29540 A26 1.71761 0.00024 0.00000 0.05240 0.05260 1.77021 A27 2.23814 -0.00035 0.00000 -0.06173 -0.06176 2.17637 A28 0.98863 -0.00010 0.00000 0.00464 0.00507 0.99370 A29 2.19584 0.00018 0.00000 0.00425 0.00434 2.20018 A30 1.86771 -0.00006 0.00000 -0.00007 -0.00019 1.86752 A31 2.10245 -0.00008 0.00000 -0.00036 -0.00036 2.10209 A32 1.86664 0.00023 0.00000 -0.00049 -0.00058 1.86606 A33 2.20212 -0.00035 0.00000 0.00878 0.00877 2.21089 A34 2.09941 0.00013 0.00000 -0.00188 -0.00188 2.09754 A35 1.90376 -0.00017 0.00000 0.00083 0.00071 1.90447 A36 2.35335 0.00007 0.00000 -0.00127 -0.00121 2.35214 A37 2.02607 0.00009 0.00000 0.00043 0.00049 2.02656 A38 1.88328 0.00002 0.00000 -0.00147 -0.00158 1.88170 A39 1.90331 -0.00002 0.00000 0.00100 0.00099 1.90430 A40 2.35373 -0.00003 0.00000 0.00066 0.00063 2.35436 A41 2.02614 0.00005 0.00000 -0.00166 -0.00168 2.02446 D1 0.00303 -0.00010 0.00000 -0.01611 -0.01608 -0.01305 D2 2.97072 0.00009 0.00000 -0.00730 -0.00722 2.96350 D3 -2.97370 -0.00005 0.00000 -0.02445 -0.02452 -2.99822 D4 -0.00601 0.00013 0.00000 -0.01564 -0.01565 -0.02167 D5 0.59806 -0.00004 0.00000 -0.00436 -0.00446 0.59360 D6 -2.94971 0.00005 0.00000 0.00327 0.00324 -2.94647 D7 -2.70857 -0.00015 0.00000 0.00543 0.00535 -2.70322 D8 0.02685 -0.00006 0.00000 0.01306 0.01305 0.03990 D9 -0.59881 0.00015 0.00000 -0.01141 -0.01128 -0.61009 D10 2.95081 0.00012 0.00000 -0.00714 -0.00705 2.94377 D11 2.71740 -0.00004 0.00000 -0.01973 -0.01967 2.69773 D12 -0.01616 -0.00007 0.00000 -0.01546 -0.01544 -0.03160 D13 0.56755 -0.00006 0.00000 0.06104 0.06097 0.62851 D14 2.72974 0.00033 0.00000 0.07209 0.07202 2.80175 D15 -1.54184 0.00017 0.00000 0.06844 0.06847 -1.47337 D16 -2.96374 -0.00006 0.00000 0.05773 0.05771 -2.90604 D17 -0.80155 0.00032 0.00000 0.06878 0.06876 -0.73280 D18 1.21005 0.00016 0.00000 0.06513 0.06521 1.27526 D19 0.00705 0.00005 0.00000 -0.07731 -0.07726 -0.07021 D20 2.17235 0.00016 0.00000 -0.07675 -0.07676 2.09558 D21 -2.08088 0.00015 0.00000 -0.08078 -0.08065 -2.16154 D22 -2.15791 -0.00031 0.00000 -0.08100 -0.08097 -2.23888 D23 0.00739 -0.00020 0.00000 -0.08044 -0.08047 -0.07308 D24 2.03734 -0.00021 0.00000 -0.08446 -0.08436 1.95298 D25 2.09825 -0.00015 0.00000 -0.08764 -0.08770 2.01055 D26 -2.01963 -0.00003 0.00000 -0.08708 -0.08721 -2.10684 D27 0.01033 -0.00004 0.00000 -0.09110 -0.09110 -0.08077 D28 -0.70072 -0.00005 0.00000 -0.02489 -0.02461 -0.72533 D29 1.49695 0.00027 0.00000 -0.02177 -0.02204 1.47491 D30 -2.72579 0.00009 0.00000 -0.01692 -0.01692 -2.74271 D31 -0.57769 0.00011 0.00000 0.05450 0.05454 -0.52316 D32 2.95164 0.00004 0.00000 0.04558 0.04559 2.99723 D33 -2.74081 0.00003 0.00000 0.05309 0.05320 -2.68762 D34 0.78853 -0.00004 0.00000 0.04417 0.04425 0.83277 D35 1.52859 0.00004 0.00000 0.05524 0.05520 1.58378 D36 -1.22526 -0.00003 0.00000 0.04632 0.04624 -1.17901 D37 -1.25378 -0.00046 0.00000 0.07081 0.07113 -1.18265 D38 1.37132 -0.00021 0.00000 0.07292 0.07276 1.44408 D39 -3.08423 -0.00023 0.00000 0.10463 0.10447 -2.97975 D40 -1.00254 0.00004 0.00000 -0.03830 -0.03799 -1.04053 D41 2.64237 -0.00004 0.00000 -0.05013 -0.04987 2.59249 D42 2.63779 0.00003 0.00000 -0.01216 -0.01220 2.62560 D43 -0.00048 -0.00006 0.00000 -0.02399 -0.02409 -0.02457 D44 0.00256 0.00000 0.00000 -0.01938 -0.01945 -0.01689 D45 -2.63572 -0.00008 0.00000 -0.03121 -0.03134 -2.66706 D46 1.54352 0.00026 0.00000 0.07068 0.07071 1.61423 D47 -1.59766 0.00019 0.00000 0.05771 0.05770 -1.53996 D48 -0.00902 -0.00005 0.00000 0.00425 0.00431 -0.00471 D49 3.13299 -0.00012 0.00000 -0.00872 -0.00870 3.12429 D50 -2.67680 -0.00016 0.00000 -0.00411 -0.00409 -2.68089 D51 0.46521 -0.00023 0.00000 -0.01708 -0.01710 0.44811 D52 0.00469 0.00004 0.00000 0.02852 0.02860 0.03329 D53 -3.13472 0.00007 0.00000 0.03162 0.03164 -3.10307 D54 2.67850 -0.00004 0.00000 0.04317 0.04322 2.72172 D55 -0.46090 -0.00001 0.00000 0.04627 0.04626 -0.41465 D56 -0.01034 -0.00007 0.00000 -0.02579 -0.02581 -0.03615 D57 3.12953 -0.00009 0.00000 -0.02824 -0.02822 3.10130 D58 0.01194 0.00007 0.00000 0.01365 0.01363 0.02557 D59 -3.12998 0.00013 0.00000 0.02389 0.02388 -3.10610 Item Value Threshold Converged? Maximum Force 0.001935 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.178799 0.001800 NO RMS Displacement 0.053987 0.001200 NO Predicted change in Energy=-2.542356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336760 -0.860372 2.323117 2 6 0 -0.571579 0.512260 2.443600 3 6 0 0.010929 1.359693 1.500143 4 6 0 1.357499 1.024935 0.954105 5 6 0 1.580057 -0.470172 0.772942 6 6 0 0.448377 -1.304650 1.264354 7 1 0 -0.286350 2.418649 1.434275 8 1 0 -1.316584 0.887905 3.159891 9 1 0 -0.875182 -1.583116 2.953258 10 1 0 1.529414 1.570803 -0.013302 11 1 0 2.118013 1.426724 1.681245 12 1 0 1.792072 -0.700493 -0.306766 13 1 0 2.499901 -0.776982 1.345364 14 1 0 0.510123 -2.378183 1.022121 15 6 0 -1.252786 0.623780 -0.112993 16 6 0 -1.070058 -0.771437 -0.194922 17 6 0 -0.281667 -1.033050 -1.429061 18 8 0 0.034631 0.194792 -2.043545 19 1 0 -2.100726 1.135304 0.348352 20 1 0 -1.733441 -1.541130 0.206524 21 6 0 -0.557345 1.222747 -1.282741 22 8 0 -0.407780 2.357031 -1.708070 23 8 0 0.123331 -2.036471 -1.993761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397776 0.000000 3 C 2.393086 1.395553 0.000000 4 C 2.880814 2.490537 1.491130 0.000000 5 C 2.495894 2.895826 2.517814 1.522398 0.000000 6 C 1.390971 2.394179 2.710291 2.519866 1.489477 7 H 3.397729 2.175870 1.101863 2.207994 3.502302 8 H 2.171801 1.099642 2.177070 3.469147 3.991544 9 H 1.099697 2.177734 3.399538 3.972834 3.467077 10 H 3.853839 3.401626 2.154271 1.124013 2.187767 11 H 3.415951 2.941315 2.115915 1.126299 2.170858 12 H 3.387296 3.823890 3.268296 2.180769 1.124174 13 H 3.001600 3.507458 3.283949 2.169118 1.126016 14 H 2.171071 3.397844 3.801238 3.507689 2.201672 15 C 2.996072 2.648141 2.177326 2.848370 3.163323 16 C 2.624149 2.976266 2.929759 3.231137 2.837363 17 C 3.756553 4.179658 3.793555 3.549880 2.937970 18 O 4.507665 4.539026 3.730319 3.380093 3.280720 19 H 3.315720 2.667684 2.415793 3.512611 4.038068 20 H 2.625665 3.251283 3.623678 4.086254 3.528038 21 C 4.170163 3.793497 2.843613 2.951142 3.414718 22 O 5.158216 4.546028 3.385650 3.460905 4.254409 23 O 4.497814 5.164214 4.873800 4.425527 3.497140 6 7 8 9 10 6 C 0.000000 7 H 3.798901 0.000000 8 H 3.393441 2.526323 0.000000 9 H 2.163734 4.320666 2.518626 0.000000 10 H 3.327053 2.472108 4.316852 4.952754 0.000000 11 H 3.228295 2.612636 3.777985 4.431295 1.799638 12 H 2.153820 4.132808 4.919803 4.303606 2.305189 13 H 2.119847 4.240655 4.542016 3.824443 2.880957 14 H 1.102253 4.879942 4.309785 2.506090 4.207796 15 C 2.917170 2.559217 3.284144 3.796692 2.940651 16 C 2.172429 3.666759 3.750861 3.256967 3.503759 17 C 2.803786 4.484745 5.081299 4.456405 3.473390 18 O 3.655368 4.140507 5.420511 5.381149 2.872224 19 H 3.645594 2.473492 2.929307 3.959457 3.674012 20 H 2.436238 4.391046 3.846603 2.878006 4.514274 21 C 3.726514 2.980905 4.519463 5.090931 2.467221 22 O 4.793351 3.145293 5.165394 6.121372 2.691303 23 O 3.355075 5.636254 6.097988 5.067105 4.348760 11 12 13 14 15 11 H 0.000000 12 H 2.929758 0.000000 13 H 2.261631 1.799002 0.000000 14 H 4.182950 2.494790 2.574403 0.000000 15 C 3.902088 3.326020 4.262816 3.661709 0.000000 16 C 4.302988 2.865192 3.888074 2.561210 1.409515 17 C 4.634971 2.381288 3.937020 2.905960 2.328131 18 O 4.442095 2.628029 4.301931 4.030459 2.359768 19 H 4.433879 4.353527 5.081007 4.428892 1.092473 20 H 5.081009 3.660516 4.449951 2.529710 2.240525 21 C 3.998045 3.189222 4.500290 4.406651 1.486846 22 O 4.328112 4.018887 5.253580 5.542449 2.502491 23 O 5.429378 2.723139 4.287675 3.059726 3.536654 16 17 18 19 20 16 C 0.000000 17 C 1.487649 0.000000 18 O 2.360369 1.408982 0.000000 19 H 2.234520 3.342144 3.341479 0.000000 20 H 1.092549 2.245201 3.346985 2.705237 0.000000 21 C 2.328732 2.277285 1.409237 2.247250 3.352630 22 O 3.537731 3.403880 2.232387 2.930452 4.540782 23 O 2.502061 1.220558 2.233580 4.526817 2.921338 21 22 23 21 C 0.000000 22 O 1.220604 0.000000 23 O 3.404610 4.434699 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267888 0.808503 -0.622367 2 6 0 2.332728 -0.585414 -0.703407 3 6 0 1.432862 -1.326681 0.063622 4 6 0 1.031767 -0.819775 1.407363 5 6 0 0.908161 0.696400 1.467624 6 6 0 1.303259 1.376920 0.202977 7 1 0 1.313314 -2.409998 -0.098346 8 1 0 2.962269 -1.069224 -1.464208 9 1 0 2.857615 1.441919 -1.300851 10 1 0 0.074043 -1.308339 1.735195 11 1 0 1.821731 -1.155805 2.136465 12 1 0 -0.139417 0.986869 1.753941 13 1 0 1.576420 1.087561 2.285140 14 1 0 1.093157 2.458116 0.160150 15 6 0 -0.280966 -0.686545 -1.116956 16 6 0 -0.312133 0.722435 -1.093789 17 6 0 -1.455094 1.115960 -0.226680 18 8 0 -2.063032 -0.045091 0.290624 19 1 0 0.081571 -1.308333 -1.938810 20 1 0 0.038711 1.395909 -1.879285 21 6 0 -1.388948 -1.160283 -0.245946 22 8 0 -1.823210 -2.254279 0.077262 23 8 0 -1.953328 2.178397 0.109109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196666 0.8818460 0.6766527 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 470.6519312941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 -0.017689 -0.000452 -0.017533 Ang= -2.85 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) = -0.501839774507E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000280331 -0.000174297 0.002582013 2 6 0.000476043 0.001134515 -0.001650384 3 6 0.000401751 -0.001318364 0.002246671 4 6 -0.001686124 0.000470114 0.000035967 5 6 0.000568053 0.001164165 -0.000417972 6 6 0.002310210 -0.000974977 -0.001436025 7 1 -0.000013952 -0.000066317 0.000345532 8 1 0.000149018 0.000064114 -0.000430545 9 1 -0.001081780 0.000891910 0.000170186 10 1 -0.000282852 -0.001170354 -0.000375294 11 1 0.000153829 -0.000058532 -0.000039529 12 1 0.000384962 0.000146180 0.000089505 13 1 -0.000093892 -0.000077111 0.000188848 14 1 -0.000260016 -0.000331675 0.000171779 15 6 -0.001001031 -0.001614279 0.001172054 16 6 -0.000324214 0.001058097 -0.001521765 17 6 0.000519222 -0.001010469 -0.000568479 18 8 -0.000264782 -0.000098033 -0.000648955 19 1 0.000035183 0.000015448 0.000196263 20 1 -0.000249041 0.000725423 0.000332534 21 6 0.000038132 0.001204361 -0.000800693 22 8 0.000259087 0.000252509 0.000354356 23 8 0.000242525 -0.000232429 0.000003933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582013 RMS 0.000846569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008756403 RMS 0.001025814 Search for a saddle point. Step number 45 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 30 31 35 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.21588 0.00214 0.00545 0.00976 0.01136 Eigenvalues --- 0.01335 0.01773 0.02116 0.02485 0.02709 Eigenvalues --- 0.03228 0.03521 0.03786 0.04214 0.04635 Eigenvalues --- 0.05257 0.05350 0.05703 0.06202 0.06735 Eigenvalues --- 0.07399 0.07419 0.08551 0.09302 0.10490 Eigenvalues --- 0.10841 0.12193 0.12726 0.14406 0.14797 Eigenvalues --- 0.15558 0.16070 0.18151 0.21074 0.22833 Eigenvalues --- 0.24367 0.25974 0.29629 0.31031 0.31907 Eigenvalues --- 0.32248 0.33370 0.33714 0.34235 0.34807 Eigenvalues --- 0.35824 0.36134 0.36490 0.37685 0.38651 Eigenvalues --- 0.39676 0.39838 0.44013 0.48170 0.50061 Eigenvalues --- 0.56268 0.63430 0.68308 0.80951 1.16858 Eigenvalues --- 1.19261 1.74047 3.39628 Eigenvectors required to have negative eigenvalues: A25 R16 R15 D41 D9 1 -0.37745 0.34780 -0.24645 0.21767 -0.21272 D13 D42 D14 R4 D11 1 0.21264 -0.19531 0.19267 0.18256 -0.17250 RFO step: Lambda0=6.762307168D-05 Lambda=-4.87013535D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04141897 RMS(Int)= 0.00069678 Iteration 2 RMS(Cart)= 0.00133164 RMS(Int)= 0.00009459 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00009459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64141 -0.00024 0.00000 -0.00189 -0.00177 2.63964 R2 2.62855 0.00275 0.00000 0.00709 0.00715 2.63571 R3 2.07813 0.00004 0.00000 -0.00043 -0.00043 2.07769 R4 2.63721 -0.00228 0.00000 -0.00268 -0.00264 2.63458 R5 2.07802 -0.00036 0.00000 -0.00047 -0.00047 2.07755 R6 2.81783 -0.00080 0.00000 -0.00278 -0.00283 2.81500 R7 2.08222 -0.00008 0.00000 0.00061 0.00061 2.08283 R8 2.87692 -0.00030 0.00000 -0.00044 -0.00056 2.87636 R9 2.12408 0.00102 0.00000 -0.00014 -0.00014 2.12394 R10 2.12840 0.00006 0.00000 -0.00014 -0.00014 2.12826 R11 2.81470 0.00049 0.00000 0.00107 0.00102 2.81572 R12 2.12438 -0.00004 0.00000 -0.00038 -0.00038 2.12401 R13 2.12786 0.00004 0.00000 0.00024 0.00024 2.12810 R14 2.08296 0.00027 0.00000 0.00002 0.00002 2.08298 R15 5.55702 0.00066 0.00000 -0.07554 -0.07554 5.48149 R16 2.66360 -0.00107 0.00000 0.00120 0.00122 2.66482 R17 2.06447 0.00006 0.00000 0.00025 0.00025 2.06473 R18 2.80973 0.00119 0.00000 0.00346 0.00348 2.81322 R19 2.81125 0.00094 0.00000 0.00130 0.00129 2.81254 R20 2.06462 -0.00024 0.00000 0.00000 0.00000 2.06462 R21 2.66259 0.00055 0.00000 0.00138 0.00135 2.66394 R22 2.30652 0.00027 0.00000 -0.00014 -0.00014 2.30639 R23 2.66307 0.00082 0.00000 0.00088 0.00088 2.66395 R24 2.30661 0.00014 0.00000 -0.00016 -0.00016 2.30644 A1 2.06473 -0.00063 0.00000 -0.00333 -0.00344 2.06129 A2 2.11035 -0.00093 0.00000 -0.00974 -0.00972 2.10063 A3 2.09740 0.00152 0.00000 0.01103 0.01101 2.10842 A4 2.05773 0.00081 0.00000 0.00333 0.00324 2.06097 A5 2.10067 -0.00011 0.00000 0.00095 0.00099 2.10166 A6 2.11264 -0.00065 0.00000 -0.00518 -0.00513 2.10751 A7 2.08079 0.00051 0.00000 0.00685 0.00657 2.08737 A8 2.10760 -0.00066 0.00000 -0.00471 -0.00458 2.10302 A9 2.02362 0.00014 0.00000 -0.00159 -0.00146 2.02216 A10 1.97803 0.00053 0.00000 0.00340 0.00299 1.98102 A11 1.92225 0.00032 0.00000 0.00197 0.00212 1.92437 A12 1.86844 -0.00025 0.00000 0.00376 0.00386 1.87230 A13 1.93067 0.00069 0.00000 -0.00935 -0.00920 1.92147 A14 1.90546 -0.00074 0.00000 -0.00118 -0.00111 1.90435 A15 1.85369 -0.00068 0.00000 0.00173 0.00164 1.85533 A16 1.98217 -0.00020 0.00000 -0.00087 -0.00136 1.98082 A17 1.92098 0.00006 0.00000 -0.00087 -0.00071 1.92027 A18 1.90341 -0.00004 0.00000 0.00164 0.00176 1.90517 A19 1.92344 0.00040 0.00000 0.00100 0.00115 1.92459 A20 1.87580 -0.00018 0.00000 -0.00295 -0.00280 1.87300 A21 1.85289 -0.00006 0.00000 0.00223 0.00217 1.85506 A22 2.09560 -0.00053 0.00000 -0.00584 -0.00607 2.08953 A23 2.10595 -0.00011 0.00000 -0.00487 -0.00478 2.10118 A24 2.01594 0.00075 0.00000 0.00679 0.00687 2.02281 A25 1.29540 0.00876 0.00000 0.02318 0.02318 1.31858 A26 1.77021 0.00062 0.00000 -0.04043 -0.04031 1.72990 A27 2.17637 -0.00057 0.00000 0.04480 0.04478 2.22115 A28 0.99370 -0.00021 0.00000 -0.00446 -0.00423 0.98947 A29 2.20018 0.00036 0.00000 -0.00051 -0.00047 2.19971 A30 1.86752 -0.00023 0.00000 -0.00080 -0.00087 1.86666 A31 2.10209 -0.00028 0.00000 -0.00094 -0.00091 2.10117 A32 1.86606 0.00084 0.00000 0.00175 0.00172 1.86778 A33 2.21089 -0.00103 0.00000 -0.01185 -0.01186 2.19903 A34 2.09754 0.00025 0.00000 0.00375 0.00370 2.10124 A35 1.90447 -0.00056 0.00000 -0.00133 -0.00138 1.90310 A36 2.35214 0.00024 0.00000 0.00131 0.00133 2.35348 A37 2.02656 0.00032 0.00000 0.00003 0.00005 2.02661 A38 1.88170 0.00005 0.00000 0.00188 0.00183 1.88352 A39 1.90430 -0.00009 0.00000 -0.00079 -0.00079 1.90351 A40 2.35436 -0.00021 0.00000 -0.00119 -0.00121 2.35315 A41 2.02446 0.00030 0.00000 0.00208 0.00206 2.02652 D1 -0.01305 -0.00026 0.00000 0.01085 0.01088 -0.00218 D2 2.96350 0.00002 0.00000 0.00433 0.00438 2.96788 D3 -2.99822 -0.00006 0.00000 0.02468 0.02459 -2.97362 D4 -0.02167 0.00022 0.00000 0.01816 0.01809 -0.00357 D5 0.59360 -0.00038 0.00000 0.00712 0.00708 0.60067 D6 -2.94647 0.00009 0.00000 -0.00272 -0.00269 -2.94916 D7 -2.70322 -0.00081 0.00000 -0.00851 -0.00863 -2.71186 D8 0.03990 -0.00034 0.00000 -0.01836 -0.01840 0.02150 D9 -0.61009 0.00059 0.00000 0.00649 0.00653 -0.60356 D10 2.94377 0.00059 0.00000 0.00532 0.00535 2.94912 D11 2.69773 0.00025 0.00000 0.01245 0.01244 2.71017 D12 -0.03160 0.00025 0.00000 0.01127 0.01126 -0.02033 D13 0.62851 -0.00042 0.00000 -0.04330 -0.04335 0.58517 D14 2.80175 0.00113 0.00000 -0.05156 -0.05161 2.75015 D15 -1.47337 0.00035 0.00000 -0.04645 -0.04644 -1.51981 D16 -2.90604 -0.00061 0.00000 -0.04302 -0.04306 -2.94909 D17 -0.73280 0.00094 0.00000 -0.05129 -0.05131 -0.78411 D18 1.27526 0.00016 0.00000 -0.04618 -0.04615 1.22911 D19 -0.07021 0.00035 0.00000 0.05842 0.05844 -0.01177 D20 2.09558 0.00078 0.00000 0.05842 0.05842 2.15400 D21 -2.16154 0.00073 0.00000 0.06157 0.06164 -2.09989 D22 -2.23888 -0.00101 0.00000 0.06054 0.06056 -2.17832 D23 -0.07308 -0.00058 0.00000 0.06054 0.06053 -0.01256 D24 1.95298 -0.00063 0.00000 0.06369 0.06376 2.01674 D25 2.01055 -0.00014 0.00000 0.06453 0.06448 2.07503 D26 -2.10684 0.00029 0.00000 0.06453 0.06445 -2.04239 D27 -0.08077 0.00024 0.00000 0.06768 0.06768 -0.01309 D28 -0.72533 0.00002 0.00000 0.01901 0.01916 -0.70617 D29 1.47491 0.00145 0.00000 0.01804 0.01790 1.49281 D30 -2.74271 0.00053 0.00000 0.01266 0.01265 -2.73006 D31 -0.52316 0.00041 0.00000 -0.04410 -0.04408 -0.56723 D32 2.99723 0.00013 0.00000 -0.03235 -0.03234 2.96489 D33 -2.68762 0.00017 0.00000 -0.04309 -0.04303 -2.73065 D34 0.83277 -0.00011 0.00000 -0.03135 -0.03129 0.80148 D35 1.58378 0.00012 0.00000 -0.04463 -0.04466 1.53913 D36 -1.17901 -0.00016 0.00000 -0.03288 -0.03292 -1.21193 D37 -1.18265 -0.00225 0.00000 -0.05518 -0.05501 -1.23766 D38 1.44408 -0.00137 0.00000 -0.05430 -0.05436 1.38972 D39 -2.97975 -0.00158 0.00000 -0.07909 -0.07921 -3.05896 D40 -1.04053 0.00025 0.00000 0.02763 0.02779 -1.01273 D41 2.59249 -0.00002 0.00000 0.03903 0.03914 2.63163 D42 2.62560 -0.00026 0.00000 0.00857 0.00856 2.63415 D43 -0.02457 -0.00054 0.00000 0.01997 0.01990 -0.00467 D44 -0.01689 0.00017 0.00000 0.01342 0.01339 -0.00350 D45 -2.66706 -0.00011 0.00000 0.02483 0.02474 -2.64232 D46 1.61423 0.00074 0.00000 -0.05392 -0.05390 1.56033 D47 -1.53996 0.00073 0.00000 -0.04379 -0.04379 -1.58375 D48 -0.00471 -0.00011 0.00000 -0.00370 -0.00367 -0.00838 D49 3.12429 -0.00011 0.00000 0.00643 0.00644 3.13073 D50 -2.68089 0.00008 0.00000 0.00068 0.00068 -2.68020 D51 0.44811 0.00008 0.00000 0.01081 0.01080 0.45890 D52 0.03329 -0.00018 0.00000 -0.01904 -0.01900 0.01429 D53 -3.10307 -0.00005 0.00000 -0.02084 -0.02082 -3.12389 D54 2.72172 -0.00037 0.00000 -0.03478 -0.03479 2.68692 D55 -0.41465 -0.00024 0.00000 -0.03658 -0.03661 -0.45126 D56 -0.03615 0.00013 0.00000 0.01666 0.01663 -0.01952 D57 3.10130 0.00003 0.00000 0.01809 0.01808 3.11938 D58 0.02557 -0.00001 0.00000 -0.00822 -0.00823 0.01733 D59 -3.10610 0.00000 0.00000 -0.01618 -0.01620 -3.12230 Item Value Threshold Converged? Maximum Force 0.008756 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.130391 0.001800 NO RMS Displacement 0.040955 0.001200 NO Predicted change in Energy=-2.328678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346119 -0.855933 2.332141 2 6 0 -0.562729 0.519768 2.440223 3 6 0 0.022266 1.353129 1.487873 4 6 0 1.356345 1.003822 0.924641 5 6 0 1.587976 -0.495166 0.797445 6 6 0 0.440535 -1.316236 1.276376 7 1 0 -0.263678 2.415609 1.423178 8 1 0 -1.302535 0.912485 3.152352 9 1 0 -0.911482 -1.558560 2.961038 10 1 0 1.500737 1.502777 -0.072072 11 1 0 2.134318 1.440106 1.612245 12 1 0 1.836920 -0.757177 -0.266838 13 1 0 2.486315 -0.783784 1.412164 14 1 0 0.489570 -2.392984 1.045738 15 6 0 -1.261281 0.617084 -0.099308 16 6 0 -1.049110 -0.773056 -0.204415 17 6 0 -0.255105 -1.000067 -1.442619 18 8 0 0.014227 0.242955 -2.050571 19 1 0 -2.116405 1.102554 0.377004 20 1 0 -1.709215 -1.554222 0.179904 21 6 0 -0.593477 1.247879 -1.270773 22 8 0 -0.469957 2.391899 -1.677743 23 8 0 0.185971 -1.984310 -2.013852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396838 0.000000 3 C 2.393418 1.394159 0.000000 4 C 2.887582 2.492818 1.489635 0.000000 5 C 2.495229 2.890388 2.518796 1.522103 0.000000 6 C 1.394756 2.394158 2.710201 2.518947 1.490017 7 H 3.396468 2.172100 1.102185 2.205936 3.506105 8 H 2.171354 1.099394 2.172500 3.469969 3.985238 9 H 1.099468 2.170789 3.394117 3.981928 3.472640 10 H 3.841176 3.396442 2.154460 1.123940 2.180698 11 H 3.455809 2.967597 2.117498 1.126226 2.169716 12 H 3.395600 3.836284 3.290193 2.179837 1.123975 13 H 2.978967 3.471717 3.262463 2.170264 1.126141 14 H 2.171574 3.396476 3.800950 3.507742 2.206776 15 C 2.986510 2.635652 2.169884 2.837252 3.187402 16 C 2.633473 2.983634 2.921018 3.196603 2.834637 17 C 3.778607 4.181028 3.768587 3.495177 2.944445 18 O 4.532721 4.536158 3.708522 3.351430 3.336570 19 H 3.285140 2.647720 2.422960 3.517051 4.056097 20 H 2.641545 3.274891 3.627878 4.061512 3.517730 21 C 4.179498 3.781875 2.828488 2.946390 3.474834 22 O 5.161678 4.524502 3.367855 3.469083 4.323978 23 O 4.521505 5.164275 4.840183 4.351258 3.476573 6 7 8 9 10 6 C 0.000000 7 H 3.800544 0.000000 8 H 3.394816 2.515680 0.000000 9 H 2.173650 4.310299 2.509100 0.000000 10 H 3.299875 2.486402 4.313200 4.938657 0.000000 11 H 3.252557 2.595715 3.802930 4.481979 1.800632 12 H 2.154982 4.163560 4.933032 4.314523 2.293108 13 H 2.118292 4.218850 4.501218 3.813701 2.898737 14 H 1.102263 4.881845 4.309941 2.515469 4.177189 15 C 2.920002 2.558880 3.265311 3.771140 2.900679 16 C 2.169523 3.665180 3.764725 3.264361 3.420328 17 C 2.824326 4.458667 5.086131 4.487198 3.350464 18 O 3.698836 4.106652 5.408561 5.405424 2.776926 19 H 3.632817 2.500238 2.898460 3.900076 3.666820 20 H 2.424936 4.403960 3.884003 2.893286 4.439879 21 C 3.759234 2.954613 4.492136 5.087774 2.426436 22 O 4.827637 3.107865 5.119733 6.108957 2.693019 23 O 3.367006 5.601307 6.107105 5.112259 4.202248 11 12 13 14 15 11 H 0.000000 12 H 2.906450 0.000000 13 H 2.260446 1.800408 0.000000 14 H 4.209359 2.492804 2.590518 0.000000 15 C 3.890613 3.393450 4.276851 3.665668 0.000000 16 C 4.281653 2.886748 3.887502 2.560193 1.410160 17 C 4.582137 2.412058 3.963830 2.947318 2.330677 18 O 4.398201 2.739375 4.376750 4.094051 2.361000 19 H 4.439416 4.416096 5.080833 4.411020 1.092607 20 H 5.078420 3.661957 4.440103 2.507558 2.234541 21 C 3.973614 3.306805 4.561899 4.449168 1.488689 22 O 4.302578 4.150784 5.326540 5.588662 2.503521 23 O 5.354555 2.698804 4.297724 3.101658 3.539388 16 17 18 19 20 16 C 0.000000 17 C 1.488331 0.000000 18 O 2.360350 1.409698 0.000000 19 H 2.234967 3.346115 3.342397 0.000000 20 H 1.092548 2.248134 3.342920 2.695016 0.000000 21 C 2.329999 2.279756 1.409702 2.248466 3.346806 22 O 3.538792 3.406887 2.234143 2.931755 4.534147 23 O 2.503322 1.220487 2.234178 4.532753 2.930746 21 22 23 21 C 0.000000 22 O 1.220518 0.000000 23 O 3.406868 4.437839 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.300914 0.715732 -0.657833 2 6 0 2.310127 -0.681028 -0.669432 3 6 0 1.378849 -1.350137 0.123469 4 6 0 0.976503 -0.769168 1.434806 5 6 0 0.956648 0.752778 1.444010 6 6 0 1.358996 1.359913 0.144142 7 1 0 1.226560 -2.436013 0.011692 8 1 0 2.919331 -1.227543 -1.403503 9 1 0 2.905791 1.281419 -1.380988 10 1 0 -0.025923 -1.170286 1.747036 11 1 0 1.715704 -1.132934 2.202687 12 1 0 -0.060182 1.122565 1.748369 13 1 0 1.675813 1.127044 2.225622 14 1 0 1.194300 2.445587 0.048382 15 6 0 -0.289453 -0.702240 -1.103477 16 6 0 -0.295376 0.707900 -1.098743 17 6 0 -1.430566 1.135789 -0.236548 18 8 0 -2.074972 -0.008193 0.276575 19 1 0 0.068537 -1.340764 -1.914600 20 1 0 0.061145 1.354222 -1.904239 21 6 0 -1.418634 -1.143934 -0.239733 22 8 0 -1.873047 -2.225844 0.095890 23 8 0 -1.898121 2.211923 0.099483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196487 0.8812825 0.6758044 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 470.5770257328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.013440 0.000514 0.012559 Ang= 2.11 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) = -0.504130282958E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005590 0.000265797 -0.000084839 2 6 -0.000364983 -0.000508720 0.000051863 3 6 0.000129680 0.000337404 -0.000172164 4 6 0.000097676 -0.000009659 -0.000103639 5 6 -0.000195304 -0.000085595 0.000084476 6 6 -0.000136954 0.000040329 0.000232131 7 1 -0.000025693 0.000053511 -0.000015040 8 1 0.000034561 -0.000017154 0.000150604 9 1 0.000073908 -0.000068059 -0.000016661 10 1 -0.000086151 -0.000118806 -0.000081210 11 1 0.000015447 0.000070583 -0.000040223 12 1 0.000010032 -0.000042266 0.000007063 13 1 0.000002531 0.000011337 -0.000007741 14 1 0.000061422 0.000024797 -0.000127257 15 6 0.000490802 0.000233841 -0.000214960 16 6 0.000185828 -0.000185677 -0.000049728 17 6 -0.000139042 0.000248528 0.000145546 18 8 -0.000143708 0.000024508 0.000045863 19 1 0.000030277 -0.000074134 0.000007154 20 1 -0.000057048 0.000015548 -0.000013141 21 6 -0.000079363 -0.000177439 0.000246554 22 8 0.000022114 -0.000013720 -0.000030401 23 8 0.000068377 -0.000024953 -0.000014249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508720 RMS 0.000148948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000918259 RMS 0.000121563 Search for a saddle point. Step number 46 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 29 30 35 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21518 0.00206 0.00670 0.00911 0.01081 Eigenvalues --- 0.01407 0.01624 0.02062 0.02401 0.02537 Eigenvalues --- 0.03172 0.03455 0.03760 0.04248 0.04709 Eigenvalues --- 0.05260 0.05331 0.05676 0.06204 0.06804 Eigenvalues --- 0.07348 0.07460 0.08545 0.09332 0.10418 Eigenvalues --- 0.10855 0.12104 0.12657 0.14376 0.14746 Eigenvalues --- 0.15533 0.16100 0.18207 0.21137 0.22888 Eigenvalues --- 0.24342 0.26311 0.29719 0.31059 0.31862 Eigenvalues --- 0.32243 0.33388 0.33732 0.34226 0.34829 Eigenvalues --- 0.35800 0.36125 0.36505 0.37708 0.38614 Eigenvalues --- 0.39610 0.39860 0.44168 0.48211 0.50223 Eigenvalues --- 0.56386 0.63487 0.68178 0.80750 1.16862 Eigenvalues --- 1.19260 1.74226 3.39000 Eigenvectors required to have negative eigenvalues: A25 R16 R15 D9 D13 1 -0.38376 0.34929 -0.23872 -0.21892 0.21201 D41 D14 R4 D42 D11 1 0.20925 0.20170 0.18943 -0.17842 -0.17473 RFO step: Lambda0=1.289752178D-06 Lambda=-1.58326036D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00804590 RMS(Int)= 0.00003124 Iteration 2 RMS(Cart)= 0.00005525 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63964 -0.00019 0.00000 0.00036 0.00036 2.64000 R2 2.63571 -0.00014 0.00000 -0.00155 -0.00154 2.63416 R3 2.07769 0.00000 0.00000 0.00007 0.00007 2.07776 R4 2.63458 0.00050 0.00000 0.00044 0.00044 2.63502 R5 2.07755 0.00007 0.00000 0.00031 0.00031 2.07786 R6 2.81500 0.00023 0.00000 0.00082 0.00081 2.81582 R7 2.08283 0.00006 0.00000 0.00016 0.00016 2.08298 R8 2.87636 0.00001 0.00000 -0.00001 -0.00001 2.87635 R9 2.12394 -0.00003 0.00000 0.00054 0.00054 2.12448 R10 2.12826 0.00001 0.00000 -0.00014 -0.00014 2.12812 R11 2.81572 -0.00005 0.00000 -0.00072 -0.00072 2.81501 R12 2.12401 0.00001 0.00000 0.00013 0.00013 2.12413 R13 2.12810 -0.00001 0.00000 0.00003 0.00003 2.12812 R14 2.08298 0.00001 0.00000 -0.00006 -0.00006 2.08292 R15 5.48149 -0.00038 0.00000 -0.01663 -0.01663 5.46486 R16 2.66482 0.00006 0.00000 -0.00010 -0.00010 2.66472 R17 2.06473 -0.00005 0.00000 -0.00017 -0.00017 2.06455 R18 2.81322 -0.00030 0.00000 -0.00150 -0.00149 2.81172 R19 2.81254 -0.00018 0.00000 -0.00079 -0.00079 2.81175 R20 2.06462 0.00002 0.00000 0.00001 0.00001 2.06463 R21 2.66394 -0.00011 0.00000 -0.00034 -0.00034 2.66360 R22 2.30639 0.00005 0.00000 0.00014 0.00014 2.30653 R23 2.66395 -0.00017 0.00000 -0.00040 -0.00040 2.66355 R24 2.30644 0.00000 0.00000 0.00006 0.00006 2.30650 A1 2.06129 0.00006 0.00000 0.00050 0.00050 2.06179 A2 2.10063 0.00006 0.00000 0.00095 0.00095 2.10158 A3 2.10842 -0.00012 0.00000 -0.00119 -0.00119 2.10723 A4 2.06097 -0.00006 0.00000 0.00039 0.00039 2.06136 A5 2.10166 -0.00003 0.00000 -0.00170 -0.00170 2.09996 A6 2.10751 0.00010 0.00000 0.00171 0.00171 2.10922 A7 2.08737 -0.00003 0.00000 0.00188 0.00186 2.08923 A8 2.10302 0.00004 0.00000 0.00014 0.00015 2.10317 A9 2.02216 0.00000 0.00000 -0.00067 -0.00067 2.02149 A10 1.98102 -0.00013 0.00000 0.00021 0.00019 1.98121 A11 1.92437 -0.00004 0.00000 0.00046 0.00047 1.92484 A12 1.87230 0.00004 0.00000 0.00030 0.00030 1.87261 A13 1.92147 0.00007 0.00000 -0.00160 -0.00159 1.91988 A14 1.90435 0.00008 0.00000 0.00088 0.00088 1.90523 A15 1.85533 -0.00001 0.00000 -0.00021 -0.00021 1.85512 A16 1.98082 0.00009 0.00000 0.00059 0.00057 1.98139 A17 1.92027 -0.00001 0.00000 0.00023 0.00023 1.92051 A18 1.90517 -0.00002 0.00000 -0.00017 -0.00016 1.90501 A19 1.92459 -0.00006 0.00000 -0.00090 -0.00089 1.92371 A20 1.87300 -0.00001 0.00000 0.00030 0.00030 1.87331 A21 1.85506 0.00000 0.00000 -0.00009 -0.00009 1.85496 A22 2.08953 0.00009 0.00000 -0.00041 -0.00041 2.08912 A23 2.10118 0.00009 0.00000 0.00303 0.00303 2.10421 A24 2.02281 -0.00017 0.00000 -0.00203 -0.00203 2.02078 A25 1.31858 -0.00092 0.00000 0.00614 0.00614 1.32472 A26 1.72990 -0.00005 0.00000 -0.00776 -0.00775 1.72215 A27 2.22115 0.00004 0.00000 0.00898 0.00897 2.23013 A28 0.98947 0.00003 0.00000 -0.00142 -0.00141 0.98806 A29 2.19971 -0.00002 0.00000 -0.00119 -0.00118 2.19852 A30 1.86666 0.00004 0.00000 0.00123 0.00122 1.86788 A31 2.10117 -0.00002 0.00000 0.00029 0.00029 2.10146 A32 1.86778 -0.00010 0.00000 -0.00111 -0.00111 1.86667 A33 2.19903 0.00002 0.00000 -0.00148 -0.00148 2.19755 A34 2.10124 0.00006 0.00000 0.00120 0.00120 2.10244 A35 1.90310 0.00004 0.00000 0.00051 0.00051 1.90361 A36 2.35348 0.00000 0.00000 -0.00007 -0.00007 2.35340 A37 2.02661 -0.00005 0.00000 -0.00044 -0.00044 2.02617 A38 1.88352 -0.00001 0.00000 0.00008 0.00008 1.88360 A39 1.90351 0.00003 0.00000 -0.00062 -0.00062 1.90289 A40 2.35315 0.00003 0.00000 0.00094 0.00094 2.35409 A41 2.02652 -0.00006 0.00000 -0.00031 -0.00031 2.02620 D1 -0.00218 -0.00002 0.00000 0.00183 0.00183 -0.00035 D2 2.96788 0.00006 0.00000 0.00461 0.00462 2.97249 D3 -2.97362 -0.00004 0.00000 0.00018 0.00018 -2.97344 D4 -0.00357 0.00004 0.00000 0.00297 0.00297 -0.00060 D5 0.60067 0.00002 0.00000 -0.00083 -0.00084 0.59984 D6 -2.94916 -0.00001 0.00000 0.00035 0.00035 -2.94881 D7 -2.71186 0.00006 0.00000 0.00104 0.00104 -2.71082 D8 0.02150 0.00003 0.00000 0.00222 0.00222 0.02372 D9 -0.60356 0.00004 0.00000 0.00480 0.00481 -0.59875 D10 2.94912 -0.00001 0.00000 0.00120 0.00120 2.95032 D11 2.71017 -0.00003 0.00000 0.00235 0.00235 2.71253 D12 -0.02033 -0.00008 0.00000 -0.00125 -0.00125 -0.02159 D13 0.58517 -0.00005 0.00000 -0.01249 -0.01249 0.57268 D14 2.75015 -0.00008 0.00000 -0.01409 -0.01409 2.73606 D15 -1.51981 -0.00010 0.00000 -0.01393 -0.01393 -1.53374 D16 -2.94909 0.00000 0.00000 -0.00890 -0.00890 -2.95799 D17 -0.78411 -0.00003 0.00000 -0.01050 -0.01050 -0.79461 D18 1.22911 -0.00004 0.00000 -0.01034 -0.01033 1.21878 D19 -0.01177 -0.00002 0.00000 0.01263 0.01263 0.00086 D20 2.15400 -0.00004 0.00000 0.01206 0.01206 2.16606 D21 -2.09989 -0.00005 0.00000 0.01198 0.01198 -2.08791 D22 -2.17832 0.00008 0.00000 0.01310 0.01311 -2.16522 D23 -0.01256 0.00006 0.00000 0.01254 0.01254 -0.00002 D24 2.01674 0.00005 0.00000 0.01246 0.01246 2.02920 D25 2.07503 0.00000 0.00000 0.01375 0.01375 2.08878 D26 -2.04239 -0.00002 0.00000 0.01319 0.01318 -2.02920 D27 -0.01309 -0.00003 0.00000 0.01311 0.01311 0.00002 D28 -0.70617 -0.00004 0.00000 0.00343 0.00344 -0.70273 D29 1.49281 -0.00019 0.00000 0.00288 0.00287 1.49568 D30 -2.73006 -0.00006 0.00000 0.00296 0.00296 -2.72710 D31 -0.56723 -0.00002 0.00000 -0.00705 -0.00705 -0.57428 D32 2.96489 -0.00004 0.00000 -0.00931 -0.00931 2.95559 D33 -2.73065 -0.00003 0.00000 -0.00709 -0.00709 -2.73774 D34 0.80148 -0.00005 0.00000 -0.00935 -0.00935 0.79213 D35 1.53913 0.00001 0.00000 -0.00668 -0.00669 1.53244 D36 -1.21193 -0.00002 0.00000 -0.00894 -0.00895 -1.22087 D37 -1.23766 -0.00003 0.00000 -0.00997 -0.00996 -1.24762 D38 1.38972 -0.00009 0.00000 -0.01164 -0.01165 1.37807 D39 -3.05896 -0.00011 0.00000 -0.01639 -0.01640 -3.07536 D40 -1.01273 -0.00004 0.00000 0.00635 0.00636 -1.00637 D41 2.63163 -0.00001 0.00000 0.00876 0.00877 2.64040 D42 2.63415 0.00000 0.00000 0.00373 0.00373 2.63788 D43 -0.00467 0.00002 0.00000 0.00614 0.00613 0.00147 D44 -0.00350 -0.00001 0.00000 0.00285 0.00285 -0.00065 D45 -2.64232 0.00001 0.00000 0.00526 0.00525 -2.63707 D46 1.56033 -0.00004 0.00000 -0.01094 -0.01094 1.54939 D47 -1.58375 -0.00005 0.00000 -0.01108 -0.01108 -1.59483 D48 -0.00838 0.00003 0.00000 -0.00011 -0.00011 -0.00849 D49 3.13073 0.00002 0.00000 -0.00025 -0.00025 3.13048 D50 -2.68020 0.00002 0.00000 -0.00040 -0.00040 -2.68060 D51 0.45890 0.00001 0.00000 -0.00054 -0.00054 0.45837 D52 0.01429 -0.00001 0.00000 -0.00470 -0.00470 0.00960 D53 -3.12389 -0.00001 0.00000 -0.00516 -0.00516 -3.12905 D54 2.68692 -0.00004 0.00000 -0.00782 -0.00782 2.67910 D55 -0.45126 -0.00004 0.00000 -0.00828 -0.00828 -0.45954 D56 -0.01952 0.00003 0.00000 0.00461 0.00461 -0.01491 D57 3.11938 0.00003 0.00000 0.00497 0.00498 3.12436 D58 0.01733 -0.00004 0.00000 -0.00284 -0.00284 0.01449 D59 -3.12230 -0.00003 0.00000 -0.00273 -0.00273 -3.12503 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.030250 0.001800 NO RMS Displacement 0.008030 0.001200 NO Predicted change in Energy=-7.305482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348661 -0.855275 2.332802 2 6 0 -0.562434 0.521184 2.439344 3 6 0 0.024955 1.352896 1.486687 4 6 0 1.356312 0.999584 0.918397 5 6 0 1.588818 -0.500233 0.803206 6 6 0 0.439096 -1.318529 1.280233 7 1 0 -0.257991 2.416244 1.421657 8 1 0 -1.300581 0.914669 3.153020 9 1 0 -0.915647 -1.556891 2.961432 10 1 0 1.494046 1.488214 -0.084675 11 1 0 2.138206 1.443869 1.596237 12 1 0 1.844024 -0.770034 -0.257712 13 1 0 2.483661 -0.784175 1.425183 14 1 0 0.487811 -2.394967 1.048228 15 6 0 -1.263300 0.616536 -0.098353 16 6 0 -1.046594 -0.772652 -0.206043 17 6 0 -0.250089 -0.992859 -1.443368 18 8 0 0.010569 0.252022 -2.050879 19 1 0 -2.119522 1.097134 0.380706 20 1 0 -1.706928 -1.555598 0.174264 21 6 0 -0.599896 1.252836 -1.268336 22 8 0 -0.481057 2.398069 -1.673373 23 8 0 0.199291 -1.973476 -2.014527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.394059 1.394391 0.000000 4 C 2.889286 2.494741 1.490065 0.000000 5 C 2.493902 2.889313 2.519306 1.522097 0.000000 6 C 1.393940 2.393981 2.711208 2.519098 1.489639 7 H 3.397240 2.172469 1.102268 2.205940 3.506996 8 H 2.170624 1.099556 2.173880 3.472727 3.983993 9 H 1.099506 2.171573 3.395065 3.983886 3.470851 10 H 3.838191 3.396312 2.155393 1.124226 2.179733 11 H 3.465992 2.975842 2.118043 1.126151 2.170313 12 H 3.394982 3.838281 3.295265 2.180056 1.124042 13 H 2.975043 3.465715 3.258234 2.170148 1.126154 14 H 2.172664 3.397375 3.801705 3.506298 2.205055 15 C 2.985516 2.634428 2.171216 2.835996 3.192892 16 C 2.634326 2.984375 2.920874 3.190476 2.835170 17 C 3.779962 4.179156 3.763435 3.482569 2.944716 18 O 4.535616 4.534631 3.704930 3.344618 3.347022 19 H 3.280020 2.644661 2.426395 3.518530 4.059787 20 H 2.644736 3.279250 3.630594 4.057847 3.517286 21 C 4.180364 3.779366 2.826766 2.944943 3.486403 22 O 5.162481 4.521477 3.366662 3.471160 4.337969 23 O 4.522156 5.161445 4.832561 4.333569 3.469992 6 7 8 9 10 6 C 0.000000 7 H 3.801901 0.000000 8 H 3.394257 2.517804 0.000000 9 H 2.172228 4.311521 2.508683 0.000000 10 H 3.294495 2.489962 4.315271 4.935388 0.000000 11 H 3.258478 2.591862 3.811677 4.493810 1.800659 12 H 2.154053 4.170265 4.935571 4.312518 2.291748 13 H 2.118205 4.214184 4.493549 3.809520 2.902199 14 H 1.102233 4.882972 4.310706 2.516429 4.168342 15 C 2.922862 2.561255 3.265226 3.769208 2.891880 16 C 2.171237 3.666109 3.767607 3.265742 3.403101 17 C 2.828257 4.453135 5.086156 4.490364 3.323218 18 O 3.707637 4.100547 5.407289 5.408632 2.755872 19 H 3.631955 2.507774 2.896495 3.892725 3.664342 20 H 2.425857 4.408053 3.891057 2.897315 4.424712 21 C 3.766513 2.950674 4.489288 5.087750 2.416827 22 O 4.835655 3.103111 5.115287 6.108354 2.693108 23 O 3.367774 5.593398 6.106925 5.116326 4.169414 11 12 13 14 15 11 H 0.000000 12 H 2.902591 0.000000 13 H 2.261145 1.800408 0.000000 14 H 4.214354 2.487006 2.592328 0.000000 15 C 3.889262 3.406382 4.280522 3.667449 0.000000 16 C 4.278332 2.891081 3.888924 2.561151 1.410107 17 C 4.569551 2.416763 3.968063 2.952703 2.329338 18 O 4.387344 2.760726 4.390090 4.103507 2.359654 19 H 4.441395 4.427595 5.081294 4.408916 1.092515 20 H 5.079750 3.662373 4.440825 2.507036 2.233672 21 C 3.967301 3.329581 4.573050 4.456012 1.487899 22 O 4.296671 4.176957 5.340156 5.596338 2.503288 23 O 5.336221 2.690691 4.297021 3.105054 3.538227 16 17 18 19 20 16 C 0.000000 17 C 1.487914 0.000000 18 O 2.360290 1.409518 0.000000 19 H 2.234177 3.345160 3.341273 0.000000 20 H 1.092556 2.248508 3.341938 2.692553 0.000000 21 C 2.330366 2.279506 1.409492 2.247853 3.345731 22 O 3.539260 3.406558 2.233768 2.931934 4.532990 23 O 2.502962 1.220563 2.233782 4.532403 2.932421 21 22 23 21 C 0.000000 22 O 1.220547 0.000000 23 O 3.406551 4.437303 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306637 0.694531 -0.664454 2 6 0 2.303859 -0.702494 -0.663408 3 6 0 1.367269 -1.356966 0.135837 4 6 0 0.963916 -0.760013 1.440155 5 6 0 0.967790 0.762078 1.438514 6 6 0 1.372900 1.354234 0.133041 7 1 0 1.206617 -2.442753 0.034576 8 1 0 2.910750 -1.259317 -1.391870 9 1 0 2.915569 1.249361 -1.392655 10 1 0 -0.048015 -1.141634 1.747147 11 1 0 1.690272 -1.130669 2.216837 12 1 0 -0.041791 1.150104 1.744538 13 1 0 1.696100 1.130468 2.214450 14 1 0 1.215157 2.440209 0.029630 15 6 0 -0.293965 -0.705318 -1.101029 16 6 0 -0.291224 0.704786 -1.101130 17 6 0 -1.422671 1.140890 -0.238850 18 8 0 -2.076580 0.002235 0.273606 19 1 0 0.062296 -1.347709 -1.909732 20 1 0 0.066607 1.344840 -1.911047 21 6 0 -1.426110 -1.138614 -0.238275 22 8 0 -1.887560 -2.216742 0.100014 23 8 0 -1.881356 2.220557 0.098344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196864 0.8813594 0.6758570 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 470.5857314786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002635 0.000078 0.003257 Ang= 0.48 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) = -0.504175186283E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149591 0.000017207 0.000166232 2 6 0.000106245 -0.000052888 -0.000108092 3 6 0.000078791 -0.000054999 0.000219897 4 6 -0.000195201 -0.000005986 -0.000021390 5 6 0.000037630 0.000132403 -0.000118110 6 6 0.000242747 -0.000083424 -0.000091595 7 1 -0.000058616 -0.000043466 -0.000015946 8 1 0.000080695 0.000112050 -0.000081115 9 1 -0.000052957 0.000056218 0.000023422 10 1 -0.000085804 -0.000015628 0.000148226 11 1 0.000003955 0.000001644 -0.000013152 12 1 0.000020405 0.000039463 -0.000010631 13 1 -0.000012453 -0.000024838 0.000015523 14 1 -0.000123686 -0.000040078 0.000063346 15 6 -0.000067511 -0.000091460 0.000185720 16 6 -0.000281931 0.000327868 -0.000137030 17 6 0.000100423 -0.000303080 -0.000158043 18 8 0.000174746 -0.000005704 -0.000158698 19 1 0.000051735 0.000047906 0.000125832 20 1 0.000140035 -0.000090864 0.000065835 21 6 0.000022338 0.000081497 -0.000090766 22 8 -0.000039971 0.000016249 0.000015689 23 8 0.000007975 -0.000020087 -0.000025156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327868 RMS 0.000112829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421496 RMS 0.000094366 Search for a saddle point. Step number 47 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 25 29 30 35 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22251 0.00142 0.00714 0.00880 0.01167 Eigenvalues --- 0.01286 0.01622 0.02053 0.02474 0.02559 Eigenvalues --- 0.03205 0.03456 0.03754 0.04232 0.04661 Eigenvalues --- 0.05287 0.05344 0.05700 0.06211 0.06927 Eigenvalues --- 0.07427 0.07567 0.08554 0.09338 0.10409 Eigenvalues --- 0.10922 0.12074 0.12692 0.14410 0.14672 Eigenvalues --- 0.15522 0.16116 0.18190 0.21163 0.22884 Eigenvalues --- 0.24384 0.26333 0.29757 0.31075 0.31856 Eigenvalues --- 0.32244 0.33397 0.33736 0.34223 0.34827 Eigenvalues --- 0.35783 0.36144 0.36538 0.37716 0.38617 Eigenvalues --- 0.39598 0.39885 0.44299 0.48295 0.50244 Eigenvalues --- 0.56359 0.63426 0.68044 0.80674 1.16862 Eigenvalues --- 1.19256 1.74305 3.39280 Eigenvectors required to have negative eigenvalues: A25 R16 R15 D9 D41 1 -0.38600 0.34962 -0.23328 -0.21507 0.21422 D13 D14 R4 D42 D11 1 0.21199 0.19896 0.18845 -0.17675 -0.17119 RFO step: Lambda0=7.021258260D-08 Lambda=-4.05367803D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164065 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64000 -0.00009 0.00000 -0.00028 -0.00028 2.63972 R2 2.63416 0.00021 0.00000 0.00100 0.00100 2.63517 R3 2.07776 0.00000 0.00000 -0.00007 -0.00007 2.07770 R4 2.63502 -0.00026 0.00000 -0.00075 -0.00075 2.63427 R5 2.07786 -0.00007 0.00000 -0.00016 -0.00016 2.07770 R6 2.81582 -0.00013 0.00000 -0.00033 -0.00033 2.81549 R7 2.08298 -0.00003 0.00000 -0.00010 -0.00010 2.08289 R8 2.87635 -0.00001 0.00000 -0.00005 -0.00005 2.87630 R9 2.12448 0.00000 0.00000 -0.00025 -0.00025 2.12423 R10 2.12812 0.00000 0.00000 -0.00002 -0.00002 2.12810 R11 2.81501 0.00016 0.00000 0.00040 0.00040 2.81541 R12 2.12413 0.00001 0.00000 -0.00005 -0.00005 2.12408 R13 2.12812 0.00000 0.00000 -0.00001 -0.00001 2.12811 R14 2.08292 0.00002 0.00000 0.00005 0.00005 2.08297 R15 5.46486 -0.00009 0.00000 -0.00309 -0.00309 5.46177 R16 2.66472 -0.00001 0.00000 -0.00027 -0.00027 2.66445 R17 2.06455 0.00004 0.00000 0.00005 0.00005 2.06460 R18 2.81172 0.00022 0.00000 0.00046 0.00046 2.81218 R19 2.81175 0.00027 0.00000 0.00103 0.00103 2.81278 R20 2.06463 0.00000 0.00000 0.00016 0.00016 2.06480 R21 2.66360 0.00011 0.00000 0.00026 0.00026 2.66386 R22 2.30653 0.00003 0.00000 -0.00011 -0.00011 2.30641 R23 2.66355 0.00023 0.00000 0.00059 0.00059 2.66414 R24 2.30650 0.00001 0.00000 -0.00004 -0.00004 2.30646 A1 2.06179 -0.00010 0.00000 -0.00046 -0.00046 2.06133 A2 2.10158 -0.00003 0.00000 -0.00051 -0.00051 2.10107 A3 2.10723 0.00012 0.00000 0.00089 0.00089 2.10812 A4 2.06136 0.00011 0.00000 0.00028 0.00028 2.06164 A5 2.09996 0.00009 0.00000 0.00139 0.00138 2.10134 A6 2.10922 -0.00020 0.00000 -0.00194 -0.00194 2.10728 A7 2.08923 0.00007 0.00000 0.00014 0.00014 2.08937 A8 2.10317 -0.00009 0.00000 -0.00021 -0.00021 2.10296 A9 2.02149 0.00001 0.00000 0.00028 0.00028 2.02177 A10 1.98121 0.00003 0.00000 0.00023 0.00023 1.98143 A11 1.92484 -0.00001 0.00000 -0.00042 -0.00042 1.92442 A12 1.87261 -0.00006 0.00000 0.00017 0.00017 1.87278 A13 1.91988 0.00011 0.00000 -0.00031 -0.00031 1.91957 A14 1.90523 0.00001 0.00000 -0.00011 -0.00011 1.90512 A15 1.85512 -0.00008 0.00000 0.00048 0.00048 1.85560 A16 1.98139 -0.00006 0.00000 -0.00045 -0.00045 1.98094 A17 1.92051 0.00000 0.00000 -0.00029 -0.00029 1.92021 A18 1.90501 0.00002 0.00000 0.00038 0.00038 1.90539 A19 1.92371 0.00007 0.00000 0.00050 0.00050 1.92420 A20 1.87331 -0.00002 0.00000 -0.00041 -0.00041 1.87290 A21 1.85496 0.00000 0.00000 0.00032 0.00032 1.85529 A22 2.08912 -0.00003 0.00000 -0.00041 -0.00041 2.08871 A23 2.10421 -0.00012 0.00000 -0.00190 -0.00190 2.10230 A24 2.02078 0.00016 0.00000 0.00170 0.00170 2.02248 A25 1.32472 0.00042 0.00000 0.00132 0.00132 1.32604 A26 1.72215 -0.00002 0.00000 -0.00130 -0.00130 1.72085 A27 2.23013 -0.00009 0.00000 0.00074 0.00074 2.23087 A28 0.98806 0.00008 0.00000 0.00045 0.00045 0.98851 A29 2.19852 0.00010 0.00000 -0.00015 -0.00015 2.19837 A30 1.86788 -0.00014 0.00000 -0.00070 -0.00070 1.86718 A31 2.10146 0.00003 0.00000 0.00114 0.00114 2.10261 A32 1.86667 0.00017 0.00000 0.00075 0.00075 1.86742 A33 2.19755 0.00004 0.00000 0.00156 0.00156 2.19911 A34 2.10244 -0.00016 0.00000 -0.00202 -0.00202 2.10042 A35 1.90361 -0.00008 0.00000 -0.00043 -0.00043 1.90318 A36 2.35340 0.00005 0.00000 0.00009 0.00009 2.35349 A37 2.02617 0.00003 0.00000 0.00034 0.00034 2.02652 A38 1.88360 -0.00004 0.00000 -0.00025 -0.00025 1.88336 A39 1.90289 0.00010 0.00000 0.00063 0.00063 1.90352 A40 2.35409 -0.00010 0.00000 -0.00070 -0.00070 2.35339 A41 2.02620 -0.00001 0.00000 0.00007 0.00007 2.02628 D1 -0.00035 0.00000 0.00000 0.00052 0.00052 0.00018 D2 2.97249 -0.00001 0.00000 -0.00152 -0.00152 2.97097 D3 -2.97344 0.00001 0.00000 0.00099 0.00100 -2.97245 D4 -0.00060 0.00000 0.00000 -0.00105 -0.00105 -0.00165 D5 0.59984 -0.00003 0.00000 0.00079 0.00079 0.60062 D6 -2.94881 0.00005 0.00000 -0.00054 -0.00054 -2.94935 D7 -2.71082 -0.00006 0.00000 0.00017 0.00017 -2.71065 D8 0.02372 0.00002 0.00000 -0.00116 -0.00116 0.02256 D9 -0.59875 -0.00001 0.00000 -0.00049 -0.00049 -0.59924 D10 2.95032 -0.00001 0.00000 -0.00113 -0.00113 2.94919 D11 2.71253 -0.00003 0.00000 0.00123 0.00123 2.71375 D12 -0.02159 -0.00003 0.00000 0.00059 0.00059 -0.02100 D13 0.57268 0.00000 0.00000 -0.00091 -0.00091 0.57176 D14 2.73606 0.00016 0.00000 -0.00147 -0.00147 2.73458 D15 -1.53374 0.00001 0.00000 -0.00103 -0.00103 -1.53477 D16 -2.95799 -0.00003 0.00000 -0.00041 -0.00041 -2.95840 D17 -0.79461 0.00013 0.00000 -0.00097 -0.00097 -0.79558 D18 1.21878 -0.00002 0.00000 -0.00053 -0.00053 1.21825 D19 0.00086 0.00001 0.00000 0.00215 0.00215 0.00301 D20 2.16606 0.00005 0.00000 0.00225 0.00225 2.16830 D21 -2.08791 0.00006 0.00000 0.00269 0.00269 -2.08522 D22 -2.16522 -0.00007 0.00000 0.00277 0.00277 -2.16245 D23 -0.00002 -0.00003 0.00000 0.00287 0.00287 0.00285 D24 2.02920 -0.00003 0.00000 0.00331 0.00331 2.03251 D25 2.08878 -0.00004 0.00000 0.00243 0.00243 2.09122 D26 -2.02920 0.00000 0.00000 0.00253 0.00253 -2.02667 D27 0.00002 0.00001 0.00000 0.00297 0.00297 0.00299 D28 -0.70273 -0.00022 0.00000 0.00017 0.00017 -0.70256 D29 1.49568 -0.00012 0.00000 -0.00006 -0.00006 1.49561 D30 -2.72710 -0.00009 0.00000 -0.00009 -0.00009 -2.72718 D31 -0.57428 0.00004 0.00000 -0.00212 -0.00212 -0.57640 D32 2.95559 0.00002 0.00000 -0.00007 -0.00006 2.95552 D33 -2.73774 0.00003 0.00000 -0.00179 -0.00179 -2.73953 D34 0.79213 0.00002 0.00000 0.00027 0.00027 0.79239 D35 1.53244 0.00001 0.00000 -0.00221 -0.00221 1.53024 D36 -1.22087 0.00000 0.00000 -0.00015 -0.00015 -1.22102 D37 -1.24762 -0.00021 0.00000 -0.00134 -0.00134 -1.24896 D38 1.37807 -0.00017 0.00000 -0.00281 -0.00281 1.37526 D39 -3.07536 -0.00005 0.00000 -0.00133 -0.00133 -3.07669 D40 -1.00637 -0.00004 0.00000 0.00066 0.00066 -1.00571 D41 2.64040 -0.00009 0.00000 0.00075 0.00075 2.64115 D42 2.63788 0.00001 0.00000 0.00171 0.00171 2.63959 D43 0.00147 -0.00005 0.00000 0.00180 0.00180 0.00327 D44 -0.00065 0.00004 0.00000 0.00080 0.00080 0.00014 D45 -2.63707 -0.00002 0.00000 0.00089 0.00089 -2.63618 D46 1.54939 0.00005 0.00000 -0.00178 -0.00178 1.54761 D47 -1.59483 0.00006 0.00000 -0.00147 -0.00147 -1.59629 D48 -0.00849 -0.00004 0.00000 -0.00078 -0.00078 -0.00927 D49 3.13048 -0.00004 0.00000 -0.00046 -0.00046 3.13002 D50 -2.68060 -0.00004 0.00000 -0.00122 -0.00122 -2.68182 D51 0.45837 -0.00004 0.00000 -0.00090 -0.00090 0.45746 D52 0.00960 -0.00002 0.00000 -0.00057 -0.00057 0.00902 D53 -3.12905 -0.00004 0.00000 -0.00081 -0.00081 -3.12986 D54 2.67910 0.00009 0.00000 0.00053 0.00053 2.67963 D55 -0.45954 0.00007 0.00000 0.00029 0.00029 -0.45926 D56 -0.01491 0.00000 0.00000 0.00009 0.00009 -0.01482 D57 3.12436 0.00001 0.00000 0.00028 0.00028 3.12464 D58 0.01449 0.00003 0.00000 0.00042 0.00042 0.01491 D59 -3.12503 0.00002 0.00000 0.00017 0.00017 -3.12486 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.005990 0.001800 NO RMS Displacement 0.001641 0.001200 NO Predicted change in Energy=-1.991143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349112 -0.854941 2.333205 2 6 0 -0.561339 0.521588 2.439965 3 6 0 0.025704 1.352786 1.487227 4 6 0 1.356336 0.998992 0.917991 5 6 0 1.588907 -0.500844 0.803516 6 6 0 0.438094 -1.318504 1.279656 7 1 0 -0.257287 2.416070 1.422211 8 1 0 -1.299405 0.917101 3.152471 9 1 0 -0.917158 -1.555583 2.961900 10 1 0 1.492478 1.486561 -0.085665 11 1 0 2.139043 1.443723 1.594585 12 1 0 1.845411 -0.770632 -0.257063 13 1 0 2.482615 -0.785134 1.426957 14 1 0 0.484910 -2.395347 1.049008 15 6 0 -1.263619 0.616337 -0.097859 16 6 0 -1.045680 -0.772435 -0.206579 17 6 0 -0.248669 -0.992168 -1.444319 18 8 0 0.010484 0.253255 -2.051677 19 1 0 -2.119619 1.095682 0.382909 20 1 0 -1.704333 -1.557512 0.172496 21 6 0 -0.601311 1.253179 -1.268477 22 8 0 -0.484227 2.398716 -1.673095 23 8 0 0.201866 -1.972322 -2.015232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396879 0.000000 3 C 2.393789 1.393994 0.000000 4 C 2.889368 2.494352 1.489892 0.000000 5 C 2.494243 2.889098 2.519327 1.522071 0.000000 6 C 1.394471 2.393976 2.710893 2.518880 1.489848 7 H 3.396742 2.171942 1.102218 2.205930 3.507079 8 H 2.171264 1.099471 2.172274 3.471681 3.983780 9 H 1.099469 2.171097 3.394445 3.983992 3.471521 10 H 3.837319 3.395312 2.154834 1.124093 2.179385 11 H 3.467035 2.976082 2.118017 1.126142 2.170203 12 H 3.395958 3.838781 3.295874 2.179798 1.124015 13 H 2.974026 3.464010 3.257414 2.170405 1.126150 14 H 2.172005 3.396750 3.801501 3.506862 2.206404 15 C 2.985139 2.634904 2.171913 2.835937 3.193349 16 C 2.634866 2.985511 2.921200 3.189403 2.834626 17 C 3.781351 4.180537 3.764048 3.481562 2.944631 18 O 4.537026 4.535839 3.705812 3.344604 3.348465 19 H 3.277694 2.643728 2.426527 3.518227 4.059429 20 H 2.645543 3.281846 3.631995 4.056991 3.515703 21 C 4.180896 3.780128 2.827893 2.945783 3.488095 22 O 5.162846 4.521816 3.367734 3.472841 4.340384 23 O 4.523386 5.162446 4.832660 4.331894 3.469074 6 7 8 9 10 6 C 0.000000 7 H 3.801436 0.000000 8 H 3.394741 2.515297 0.000000 9 H 2.173214 4.310464 2.509301 0.000000 10 H 3.293056 2.489851 4.313285 4.934434 0.000000 11 H 3.259188 2.591827 3.811465 4.495081 1.800867 12 H 2.154580 4.170896 4.935913 4.313892 2.291039 13 H 2.118076 4.213643 4.492068 3.808950 2.903273 14 H 1.102262 4.882609 4.310527 2.515980 4.167959 15 C 2.921811 2.561709 3.264411 3.768208 2.890244 16 C 2.169947 3.666209 3.768571 3.266359 3.399990 17 C 2.828105 4.453444 5.087223 4.492114 3.319884 18 O 3.708242 4.100899 5.407371 5.410025 2.753644 19 H 3.629647 2.508357 2.893979 3.889255 3.663276 20 H 2.423411 4.409659 3.894603 2.898349 4.421836 21 C 3.766550 2.951351 4.488326 5.087730 2.416085 22 O 4.836025 3.103663 5.113295 6.107953 2.694313 23 O 3.367428 5.593284 6.108006 5.118372 4.165667 11 12 13 14 15 11 H 0.000000 12 H 2.901412 0.000000 13 H 2.261403 1.800601 0.000000 14 H 4.215717 2.489274 2.593541 0.000000 15 C 3.889350 3.408093 4.280590 3.666456 0.000000 16 C 4.277617 2.891533 3.888119 2.559892 1.409966 17 C 4.568334 2.417401 3.968249 2.953596 2.330316 18 O 4.386708 2.763321 4.392104 4.105413 2.360630 19 H 4.441339 4.428787 5.080163 4.406193 1.092540 20 H 5.079497 3.661200 4.438556 2.502604 2.234489 21 C 3.967742 3.332450 4.575007 4.456720 1.488142 22 O 4.297824 4.180565 5.343161 5.597509 2.503137 23 O 5.334116 2.690066 4.296498 3.106224 3.539086 16 17 18 19 20 16 C 0.000000 17 C 1.488459 0.000000 18 O 2.360489 1.409653 0.000000 19 H 2.233987 3.346391 3.342788 0.000000 20 H 1.092643 2.247813 3.341619 2.693729 0.000000 21 C 2.329850 2.279663 1.409803 2.248809 3.345601 22 O 3.538657 3.406747 2.234070 2.932501 4.532837 23 O 2.503463 1.220502 2.234088 4.533544 2.931180 21 22 23 21 C 0.000000 22 O 1.220524 0.000000 23 O 3.406845 4.437765 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307291 0.692823 -0.665814 2 6 0 2.304515 -0.704046 -0.661358 3 6 0 1.367644 -1.356722 0.138332 4 6 0 0.963427 -0.757452 1.441123 5 6 0 0.968425 0.764607 1.437406 6 6 0 1.372697 1.354154 0.130254 7 1 0 1.206720 -2.442548 0.038488 8 1 0 2.909999 -1.263912 -1.388528 9 1 0 2.916286 1.245371 -1.395642 10 1 0 -0.049294 -1.137542 1.746922 11 1 0 1.688482 -1.127459 2.219317 12 1 0 -0.040592 1.153479 1.744118 13 1 0 1.698167 1.133910 2.211554 14 1 0 1.216420 2.440027 0.023305 15 6 0 -0.293532 -0.706391 -1.100527 16 6 0 -0.291337 0.703574 -1.101172 17 6 0 -1.423082 1.140796 -0.238907 18 8 0 -2.077347 0.002235 0.273673 19 1 0 0.064381 -1.348840 -1.908489 20 1 0 0.065774 1.344887 -1.910528 21 6 0 -1.426596 -1.138864 -0.238148 22 8 0 -1.888129 -2.217013 0.099879 23 8 0 -1.881154 2.220746 0.097992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197399 0.8811357 0.6756667 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 470.5670928029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000492 0.000027 0.000051 Ang= 0.06 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) = -0.504183632725E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 0.000065458 -0.000029339 -0.000131026 2 6 -0.000204582 -0.000104348 0.000018537 3 6 0.000255742 0.000165055 -0.000095343 4 6 -0.000077967 -0.000010195 -0.000041343 5 6 -0.000153114 -0.000047733 -0.000013545 6 6 0.000023253 -0.000005875 0.000326687 7 1 -0.000040699 0.000013016 -0.000041376 8 1 0.000032432 -0.000023327 0.000101345 9 1 0.000012488 -0.000019622 -0.000011486 10 1 -0.000014758 0.000055229 0.000079471 11 1 0.000008940 0.000019204 -0.000029323 12 1 0.000000060 -0.000012236 0.000009002 13 1 0.000001365 0.000004676 -0.000009901 14 1 0.000023224 0.000023280 -0.000047754 15 6 0.000122989 -0.000177174 -0.000124612 16 6 -0.000052174 -0.000149206 -0.000265139 17 6 -0.000073077 0.000166945 0.000104392 18 8 -0.000053454 0.000019885 0.000157958 19 1 0.000091664 0.000082472 0.000026723 20 1 0.000029915 0.000046142 0.000081177 21 6 0.000013733 0.000000053 -0.000014750 22 8 -0.000009077 0.000006790 -0.000040958 23 8 -0.000002361 -0.000023693 -0.000038734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326687 RMS 0.000093899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380590 RMS 0.000069260 Search for a saddle point. Step number 48 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 25 29 30 35 38 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22941 -0.00683 0.00742 0.00878 0.01136 Eigenvalues --- 0.01466 0.01604 0.02035 0.02493 0.02616 Eigenvalues --- 0.03229 0.03476 0.03768 0.04267 0.04684 Eigenvalues --- 0.05275 0.05349 0.05781 0.06226 0.07047 Eigenvalues --- 0.07447 0.08004 0.08549 0.09345 0.10337 Eigenvalues --- 0.11085 0.12023 0.12737 0.14442 0.14526 Eigenvalues --- 0.15524 0.16141 0.18341 0.21402 0.22866 Eigenvalues --- 0.24434 0.26414 0.29859 0.31086 0.31873 Eigenvalues --- 0.32247 0.33401 0.33748 0.34219 0.34832 Eigenvalues --- 0.35758 0.36207 0.36703 0.37731 0.38616 Eigenvalues --- 0.39574 0.39977 0.44504 0.48545 0.50227 Eigenvalues --- 0.56323 0.63442 0.67936 0.80517 1.16862 Eigenvalues --- 1.19241 1.74308 3.39704 Eigenvectors required to have negative eigenvalues: A25 R16 R15 D13 D9 1 0.39011 -0.35065 0.23097 -0.21510 0.21367 D41 D14 R4 D42 D11 1 -0.20998 -0.20276 -0.19120 0.18021 0.17666 RFO step: Lambda0=6.772292409D-08 Lambda=-6.83386204D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07785274 RMS(Int)= 0.00314077 Iteration 2 RMS(Cart)= 0.00467389 RMS(Int)= 0.00055011 Iteration 3 RMS(Cart)= 0.00001278 RMS(Int)= 0.00055006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63972 0.00002 0.00000 0.00315 0.00359 2.64331 R2 2.63517 -0.00018 0.00000 -0.01564 -0.01540 2.61977 R3 2.07770 0.00000 0.00000 0.00074 0.00074 2.07844 R4 2.63427 0.00026 0.00000 0.01628 0.01645 2.65072 R5 2.07770 0.00004 0.00000 0.00294 0.00294 2.08064 R6 2.81549 -0.00004 0.00000 -0.00498 -0.00523 2.81026 R7 2.08289 0.00003 0.00000 0.00121 0.00121 2.08409 R8 2.87630 0.00005 0.00000 0.00666 0.00622 2.88252 R9 2.12423 0.00005 0.00000 -0.00074 -0.00074 2.12349 R10 2.12810 0.00000 0.00000 -0.00282 -0.00282 2.12528 R11 2.81541 -0.00005 0.00000 -0.00390 -0.00401 2.81140 R12 2.12408 -0.00001 0.00000 -0.00239 -0.00239 2.12169 R13 2.12811 -0.00001 0.00000 0.00105 0.00105 2.12916 R14 2.08297 -0.00001 0.00000 -0.00056 -0.00056 2.08241 R15 5.46177 -0.00006 0.00000 -0.20331 -0.20331 5.25846 R16 2.66445 0.00001 0.00000 0.00870 0.00881 2.67326 R17 2.06460 -0.00002 0.00000 -0.00203 -0.00203 2.06257 R18 2.81218 -0.00004 0.00000 -0.00441 -0.00441 2.80777 R19 2.81278 -0.00013 0.00000 -0.01256 -0.01249 2.80029 R20 2.06480 -0.00002 0.00000 -0.00166 -0.00166 2.06314 R21 2.66386 -0.00007 0.00000 -0.00765 -0.00771 2.65615 R22 2.30641 0.00004 0.00000 0.00199 0.00199 2.30840 R23 2.66414 -0.00015 0.00000 -0.01086 -0.01097 2.65317 R24 2.30646 0.00002 0.00000 0.00086 0.00086 2.30732 A1 2.06133 0.00002 0.00000 0.00209 0.00187 2.06320 A2 2.10107 0.00002 0.00000 -0.00102 -0.00082 2.10026 A3 2.10812 -0.00003 0.00000 -0.00212 -0.00204 2.10608 A4 2.06164 0.00000 0.00000 -0.00068 -0.00094 2.06069 A5 2.10134 -0.00005 0.00000 -0.01122 -0.01101 2.09033 A6 2.10728 0.00006 0.00000 0.01302 0.01313 2.12041 A7 2.08937 -0.00003 0.00000 0.01496 0.01317 2.10254 A8 2.10296 0.00000 0.00000 -0.00036 -0.00022 2.10274 A9 2.02177 0.00003 0.00000 0.00209 0.00263 2.02440 A10 1.98143 -0.00006 0.00000 -0.00604 -0.00817 1.97326 A11 1.92442 -0.00001 0.00000 -0.00576 -0.00508 1.91934 A12 1.87278 0.00003 0.00000 0.02282 0.02341 1.89619 A13 1.91957 0.00016 0.00000 -0.00620 -0.00584 1.91374 A14 1.90512 -0.00002 0.00000 -0.00130 -0.00055 1.90458 A15 1.85560 -0.00011 0.00000 -0.00255 -0.00290 1.85269 A16 1.98094 0.00009 0.00000 0.00723 0.00460 1.98554 A17 1.92021 -0.00002 0.00000 -0.00060 -0.00005 1.92016 A18 1.90539 -0.00003 0.00000 -0.00636 -0.00554 1.89985 A19 1.92420 0.00000 0.00000 0.00698 0.00781 1.93201 A20 1.87290 -0.00006 0.00000 -0.01548 -0.01469 1.85821 A21 1.85529 0.00001 0.00000 0.00778 0.00749 1.86277 A22 2.08871 0.00003 0.00000 -0.01802 -0.01975 2.06896 A23 2.10230 0.00004 0.00000 0.00865 0.00809 2.11039 A24 2.02248 -0.00005 0.00000 -0.01394 -0.01378 2.00871 A25 1.32604 0.00038 0.00000 0.06838 0.06838 1.39442 A26 1.72085 0.00011 0.00000 -0.05944 -0.05924 1.66161 A27 2.23087 -0.00013 0.00000 0.02468 0.02435 2.25522 A28 0.98851 0.00001 0.00000 -0.00194 -0.00065 0.98786 A29 2.19837 0.00004 0.00000 0.01420 0.01367 2.21204 A30 1.86718 0.00005 0.00000 0.01864 0.01825 1.88543 A31 2.10261 -0.00009 0.00000 -0.00696 -0.00752 2.09509 A32 1.86742 -0.00007 0.00000 -0.02021 -0.02041 1.84701 A33 2.19911 -0.00001 0.00000 -0.02743 -0.02762 2.17149 A34 2.10042 0.00009 0.00000 0.02447 0.02359 2.12401 A35 1.90318 0.00003 0.00000 0.00952 0.00956 1.91274 A36 2.35349 0.00000 0.00000 -0.00345 -0.00347 2.35002 A37 2.02652 -0.00003 0.00000 -0.00608 -0.00611 2.02041 A38 1.88336 0.00005 0.00000 0.00925 0.00907 1.89242 A39 1.90352 -0.00006 0.00000 -0.01744 -0.01749 1.88602 A40 2.35339 0.00006 0.00000 0.01570 0.01573 2.36913 A41 2.02628 0.00000 0.00000 0.00173 0.00176 2.02804 D1 0.00018 -0.00002 0.00000 0.01817 0.01813 0.01830 D2 2.97097 0.00006 0.00000 0.02678 0.02728 2.99825 D3 -2.97245 -0.00005 0.00000 0.02528 0.02473 -2.94772 D4 -0.00165 0.00004 0.00000 0.03389 0.03388 0.03222 D5 0.60062 -0.00004 0.00000 0.02005 0.01930 0.61993 D6 -2.94935 -0.00003 0.00000 -0.04834 -0.04924 -2.99859 D7 -2.71065 -0.00001 0.00000 0.01302 0.01280 -2.69785 D8 0.02256 0.00001 0.00000 -0.05537 -0.05574 -0.03318 D9 -0.59924 0.00005 0.00000 0.02047 0.02143 -0.57781 D10 2.94919 0.00003 0.00000 -0.02694 -0.02608 2.92311 D11 2.71375 -0.00002 0.00000 0.01431 0.01460 2.72836 D12 -0.02100 -0.00004 0.00000 -0.03310 -0.03290 -0.05390 D13 0.57176 -0.00006 0.00000 -0.10754 -0.10722 0.46454 D14 2.73458 0.00010 0.00000 -0.12461 -0.12461 2.60997 D15 -1.53477 -0.00002 0.00000 -0.11794 -0.11765 -1.65242 D16 -2.95840 -0.00004 0.00000 -0.06300 -0.06255 -3.02095 D17 -0.79558 0.00012 0.00000 -0.08007 -0.07993 -0.87551 D18 1.21825 0.00000 0.00000 -0.07339 -0.07297 1.14528 D19 0.00301 -0.00003 0.00000 0.13931 0.13941 0.14242 D20 2.16830 0.00002 0.00000 0.15333 0.15309 2.32139 D21 -2.08522 0.00000 0.00000 0.15870 0.15888 -1.92634 D22 -2.16245 -0.00010 0.00000 0.15610 0.15632 -2.00612 D23 0.00285 -0.00005 0.00000 0.17012 0.17000 0.17286 D24 2.03251 -0.00006 0.00000 0.17549 0.17580 2.20831 D25 2.09122 -0.00005 0.00000 0.16344 0.16341 2.25463 D26 -2.02667 0.00000 0.00000 0.17746 0.17709 -1.84958 D27 0.00299 -0.00001 0.00000 0.18283 0.18289 0.18588 D28 -0.70256 -0.00004 0.00000 0.02679 0.02766 -0.67490 D29 1.49561 -0.00001 0.00000 0.01044 0.00954 1.50515 D30 -2.72718 0.00000 0.00000 0.00419 0.00423 -2.72296 D31 -0.57640 0.00003 0.00000 -0.10707 -0.10708 -0.68348 D32 2.95552 0.00000 0.00000 -0.04691 -0.04753 2.90799 D33 -2.73953 -0.00001 0.00000 -0.11700 -0.11657 -2.85611 D34 0.79239 -0.00005 0.00000 -0.05684 -0.05702 0.73537 D35 1.53024 0.00001 0.00000 -0.12126 -0.12126 1.40898 D36 -1.22102 -0.00002 0.00000 -0.06109 -0.06171 -1.28273 D37 -1.24896 -0.00016 0.00000 -0.08092 -0.08085 -1.32982 D38 1.37526 -0.00009 0.00000 -0.11904 -0.11909 1.25617 D39 -3.07669 -0.00014 0.00000 -0.14139 -0.14140 3.06509 D40 -1.00571 -0.00002 0.00000 0.05335 0.05447 -0.95124 D41 2.64115 -0.00005 0.00000 0.09179 0.09209 2.73324 D42 2.63959 -0.00001 0.00000 0.08538 0.08591 2.72550 D43 0.00327 -0.00004 0.00000 0.12383 0.12353 0.12679 D44 0.00014 0.00002 0.00000 0.03525 0.03507 0.03522 D45 -2.63618 -0.00001 0.00000 0.07370 0.07268 -2.56349 D46 1.54761 0.00008 0.00000 -0.12443 -0.12439 1.42322 D47 -1.59629 0.00007 0.00000 -0.12464 -0.12471 -1.72101 D48 -0.00927 -0.00003 0.00000 -0.03788 -0.03779 -0.04706 D49 3.13002 -0.00004 0.00000 -0.03809 -0.03812 3.09190 D50 -2.68182 -0.00004 0.00000 -0.09144 -0.09124 -2.77306 D51 0.45746 -0.00005 0.00000 -0.09165 -0.09156 0.36590 D52 0.00902 0.00000 0.00000 -0.02165 -0.02117 -0.01215 D53 -3.12986 0.00001 0.00000 -0.01626 -0.01590 3.13743 D54 2.67963 0.00000 0.00000 -0.07448 -0.07480 2.60483 D55 -0.45926 0.00001 0.00000 -0.06909 -0.06953 -0.52878 D56 -0.01482 -0.00002 0.00000 -0.00238 -0.00256 -0.01738 D57 3.12464 -0.00003 0.00000 -0.00664 -0.00673 3.11790 D58 0.01491 0.00003 0.00000 0.02418 0.02407 0.03898 D59 -3.12486 0.00004 0.00000 0.02432 0.02429 -3.10057 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.316822 0.001800 NO RMS Displacement 0.076788 0.001200 NO Predicted change in Energy=-1.930230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366745 -0.854508 2.334514 2 6 0 -0.543482 0.528521 2.446640 3 6 0 0.053431 1.350738 1.479572 4 6 0 1.349840 0.967271 0.860040 5 6 0 1.586830 -0.539561 0.854463 6 6 0 0.405877 -1.333766 1.287966 7 1 0 -0.222071 2.415937 1.403810 8 1 0 -1.258049 0.930486 3.181540 9 1 0 -0.959567 -1.542405 2.955042 10 1 0 1.404892 1.362320 -0.190491 11 1 0 2.181565 1.468969 1.426930 12 1 0 1.936424 -0.869871 -0.160052 13 1 0 2.416565 -0.780304 1.577680 14 1 0 0.465930 -2.413645 1.076823 15 6 0 -1.270598 0.603649 -0.093739 16 6 0 -1.015853 -0.781810 -0.223254 17 6 0 -0.199014 -0.929494 -1.450790 18 8 0 0.006428 0.332368 -2.034855 19 1 0 -2.100467 1.067598 0.442328 20 1 0 -1.695135 -1.568106 0.111809 21 6 0 -0.657956 1.294598 -1.257732 22 8 0 -0.608820 2.444403 -1.665561 23 8 0 0.304066 -1.874819 -2.038553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398778 0.000000 3 C 2.402204 1.402699 0.000000 4 C 2.905102 2.508878 1.487126 0.000000 5 C 2.471071 2.866017 2.513027 1.525365 0.000000 6 C 1.386324 2.389962 2.714312 2.523679 1.487728 7 H 3.403374 2.180169 1.102856 2.205725 3.508400 8 H 2.167506 1.101026 2.189357 3.491675 3.958492 9 H 1.099861 2.172633 3.401977 4.002607 3.449965 10 H 3.798510 3.383171 2.148416 1.123703 2.177655 11 H 3.565970 3.057799 2.132066 1.124648 2.171548 12 H 3.395244 3.860088 3.341427 2.181687 1.122748 13 H 2.885328 3.351118 3.183609 2.169545 1.126703 14 H 2.169341 3.398772 3.808273 3.501269 2.195006 15 C 2.973144 2.643457 2.187808 2.812225 3.220389 16 C 2.639849 3.011385 2.930998 3.135173 2.827386 17 C 3.789760 4.175455 3.721587 3.366986 2.942019 18 O 4.543051 4.519366 3.659301 3.253962 3.406771 19 H 3.206346 2.594624 2.407347 3.476948 4.043386 20 H 2.685938 3.342692 3.667140 4.032352 3.518627 21 C 4.196152 3.784488 2.828791 2.936553 3.586721 22 O 5.190570 4.537077 3.395077 3.520927 4.480562 23 O 4.540345 5.158618 4.779565 4.192011 3.434813 6 7 8 9 10 6 C 0.000000 7 H 3.803683 0.000000 8 H 3.388378 2.537742 0.000000 9 H 2.164973 4.314938 2.501116 0.000000 10 H 3.233071 2.509764 4.318370 4.891060 0.000000 11 H 3.320799 2.583554 3.898662 4.611963 1.797400 12 H 2.157436 4.230993 4.961066 4.306144 2.294805 13 H 2.105498 4.148323 4.359123 3.725075 2.956476 14 H 1.101965 4.889287 4.311049 2.513723 4.092145 15 C 2.910885 2.574189 3.291569 3.741303 2.782659 16 C 2.147034 3.674645 3.818801 3.268522 3.233941 17 C 2.833745 4.397861 5.102897 4.512810 3.068107 18 O 3.738542 4.027144 5.400687 5.417285 2.533413 19 H 3.572592 2.504164 2.869103 3.798355 3.574194 20 H 2.419197 4.439796 3.982117 2.936954 4.276559 21 C 3.810592 2.920823 4.494421 5.087928 2.323560 22 O 4.901784 3.093773 5.119358 6.112907 2.720619 23 O 3.371770 5.526054 6.128565 5.161710 3.886672 11 12 13 14 15 11 H 0.000000 12 H 2.837037 0.000000 13 H 2.266534 1.805068 0.000000 14 H 4.259187 2.464843 2.592997 0.000000 15 C 3.870226 3.529964 4.278333 3.672847 0.000000 16 C 4.244125 2.954266 3.876191 2.559056 1.414626 17 C 4.438587 2.495928 4.004390 3.005608 2.310932 18 O 4.243471 2.947058 4.482991 4.175436 2.339299 19 H 4.412068 4.518090 5.010723 4.371274 1.091466 20 H 5.097272 3.708054 4.435706 2.513244 2.222387 21 C 3.911610 3.552553 4.668774 4.523752 1.485806 22 O 4.277993 4.441760 5.483639 5.681231 2.509373 23 O 5.168704 2.683893 4.328713 3.165771 3.522026 16 17 18 19 20 16 C 0.000000 17 C 1.481850 0.000000 18 O 2.359734 1.405572 0.000000 19 H 2.244928 3.344816 3.334067 0.000000 20 H 1.091766 2.255642 3.333959 2.687094 0.000000 21 C 2.347276 2.279141 1.403998 2.241109 3.338631 22 O 3.557299 3.405473 2.230605 2.926397 4.520990 23 O 2.496430 1.221554 2.227167 4.538101 2.952106 21 22 23 21 C 0.000000 22 O 1.220980 0.000000 23 O 3.402994 4.430368 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349977 0.516844 -0.710781 2 6 0 2.265311 -0.874456 -0.593747 3 6 0 1.275266 -1.407218 0.245025 4 6 0 0.859288 -0.682620 1.475254 5 6 0 1.071436 0.824992 1.381245 6 6 0 1.466320 1.291393 0.024826 7 1 0 1.034587 -2.483018 0.213088 8 1 0 2.858164 -1.516449 -1.263545 9 1 0 2.981938 0.971526 -1.487686 10 1 0 -0.219900 -0.898946 1.701676 11 1 0 1.448057 -1.084006 2.345355 12 1 0 0.152833 1.365145 1.734751 13 1 0 1.908130 1.118964 2.076214 14 1 0 1.401845 2.380223 -0.132074 15 6 0 -0.329698 -0.719169 -1.072997 16 6 0 -0.253076 0.692808 -1.113211 17 6 0 -1.352142 1.181971 -0.247962 18 8 0 -2.064528 0.087938 0.272834 19 1 0 0.046361 -1.415124 -1.825012 20 1 0 0.100285 1.267425 -1.971643 21 6 0 -1.495412 -1.092597 -0.230808 22 8 0 -2.037515 -2.135723 0.099045 23 8 0 -1.754946 2.285607 0.086598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262188 0.8798026 0.6743454 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 470.8105073338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999424 0.019976 0.000966 0.027434 Ang= 3.89 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) = -0.489044443254E-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 -0.008285813 0.005865704 0.007183552 2 6 0.004214595 0.002683028 -0.005175921 3 6 -0.006273957 -0.005123473 0.005873489 4 6 0.000548349 -0.004079227 0.000113363 5 6 0.003531505 0.003368521 -0.000806721 6 6 0.006386870 -0.003889467 -0.006883345 7 1 0.000369216 -0.000579922 0.000910621 8 1 0.001024452 0.000980281 -0.001872939 9 1 0.000093512 0.000374037 0.000770719 10 1 0.001669748 0.000971678 0.000065103 11 1 -0.000547924 0.000233339 0.000991408 12 1 -0.000581560 0.000061401 -0.000468066 13 1 0.000951955 0.000062378 -0.000726900 14 1 -0.001851802 -0.000643885 -0.000874879 15 6 -0.002249945 0.003500717 0.006482052 16 6 -0.003251215 0.009611703 0.003667348 17 6 0.003126492 -0.008525679 -0.004979866 18 8 0.004240410 0.000039220 -0.007885508 19 1 -0.002368703 -0.001438119 -0.001070117 20 1 0.001266083 -0.002195046 0.000176422 21 6 -0.001546234 -0.000757780 0.002843540 22 8 -0.000549818 -0.000754114 0.001338064 23 8 0.000083785 0.000234705 0.000328580 ------------------------------------------------------------------- Cartesian Forces: Max 0.009611703 RMS 0.003536186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011076866 RMS 0.002283472 Search for a saddle point. Step number 49 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 28 29 36 37 38 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22292 0.00095 0.00475 0.00731 0.01139 Eigenvalues --- 0.01284 0.01454 0.01975 0.02579 0.02610 Eigenvalues --- 0.03156 0.03415 0.03774 0.04261 0.04697 Eigenvalues --- 0.05261 0.05437 0.05815 0.06297 0.06939 Eigenvalues --- 0.07452 0.08056 0.08572 0.09435 0.10262 Eigenvalues --- 0.11187 0.11982 0.12530 0.14350 0.14487 Eigenvalues --- 0.15401 0.16031 0.18325 0.21542 0.22942 Eigenvalues --- 0.24426 0.26317 0.30078 0.31158 0.31948 Eigenvalues --- 0.32256 0.33401 0.33761 0.34223 0.34865 Eigenvalues --- 0.35755 0.36280 0.36914 0.37794 0.38620 Eigenvalues --- 0.39508 0.40037 0.45133 0.48730 0.50190 Eigenvalues --- 0.56293 0.63342 0.67562 0.80156 1.16871 Eigenvalues --- 1.19227 1.74509 3.38633 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D9 D14 1 -0.39440 0.34878 0.21543 -0.21475 0.21375 D13 R15 R4 D45 D11 1 0.21288 -0.19847 0.18837 0.17872 -0.17433 RFO step: Lambda0=1.686762003D-05 Lambda=-2.53283751D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03625715 RMS(Int)= 0.00065591 Iteration 2 RMS(Cart)= 0.00092487 RMS(Int)= 0.00022250 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00022250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64331 -0.00264 0.00000 -0.00619 -0.00619 2.63712 R2 2.61977 0.01108 0.00000 0.02352 0.02350 2.64328 R3 2.07844 0.00015 0.00000 -0.00101 -0.00101 2.07743 R4 2.65072 -0.01007 0.00000 -0.01926 -0.01925 2.63146 R5 2.08064 -0.00156 0.00000 -0.00298 -0.00298 2.07766 R6 2.81026 0.00134 0.00000 0.00386 0.00388 2.81414 R7 2.08409 -0.00071 0.00000 -0.00095 -0.00095 2.08315 R8 2.88252 -0.00249 0.00000 -0.00798 -0.00798 2.87454 R9 2.12349 -0.00064 0.00000 -0.00017 -0.00017 2.12333 R10 2.12528 0.00020 0.00000 0.00080 0.00080 2.12608 R11 2.81140 0.00279 0.00000 0.00464 0.00461 2.81601 R12 2.12169 0.00022 0.00000 0.00213 0.00213 2.12381 R13 2.12916 0.00022 0.00000 -0.00101 -0.00101 2.12815 R14 2.08241 0.00070 0.00000 0.00046 0.00046 2.08288 R15 5.25846 0.00131 0.00000 0.02050 0.02050 5.27897 R16 2.67326 -0.00187 0.00000 -0.00941 -0.00929 2.66397 R17 2.06257 0.00066 0.00000 0.00182 0.00182 2.06439 R18 2.80777 0.00039 0.00000 0.00036 0.00038 2.80814 R19 2.80029 0.00743 0.00000 0.01750 0.01755 2.81784 R20 2.06314 0.00085 0.00000 0.00286 0.00286 2.06600 R21 2.65615 0.00355 0.00000 0.00874 0.00865 2.66480 R22 2.30840 -0.00031 0.00000 -0.00240 -0.00240 2.30600 R23 2.65317 0.00768 0.00000 0.01664 0.01654 2.66971 R24 2.30732 -0.00118 0.00000 -0.00124 -0.00124 2.30608 A1 2.06320 -0.00157 0.00000 -0.00379 -0.00379 2.05941 A2 2.10026 0.00002 0.00000 0.00431 0.00434 2.10460 A3 2.10608 0.00150 0.00000 0.00059 0.00056 2.10664 A4 2.06069 0.00087 0.00000 0.00321 0.00325 2.06394 A5 2.09033 0.00128 0.00000 0.01076 0.01076 2.10109 A6 2.12041 -0.00225 0.00000 -0.01431 -0.01432 2.10608 A7 2.10254 0.00223 0.00000 -0.00149 -0.00177 2.10077 A8 2.10274 -0.00144 0.00000 -0.00309 -0.00320 2.09954 A9 2.02440 -0.00089 0.00000 -0.00403 -0.00401 2.02038 A10 1.97326 0.00219 0.00000 0.01133 0.01114 1.98440 A11 1.91934 -0.00049 0.00000 -0.00441 -0.00430 1.91504 A12 1.89619 -0.00147 0.00000 -0.01081 -0.01083 1.88536 A13 1.91374 -0.00235 0.00000 -0.00900 -0.00903 1.90471 A14 1.90458 0.00055 0.00000 0.00858 0.00875 1.91333 A15 1.85269 0.00156 0.00000 0.00400 0.00396 1.85666 A16 1.98554 -0.00341 0.00000 -0.00813 -0.00851 1.97704 A17 1.92016 0.00123 0.00000 -0.00063 -0.00070 1.91946 A18 1.89985 0.00043 0.00000 0.00744 0.00764 1.90748 A19 1.93201 0.00034 0.00000 -0.00708 -0.00703 1.92498 A20 1.85821 0.00215 0.00000 0.01392 0.01406 1.87227 A21 1.86277 -0.00053 0.00000 -0.00458 -0.00460 1.85818 A22 2.06896 -0.00059 0.00000 0.01261 0.01223 2.08119 A23 2.11039 -0.00012 0.00000 -0.00610 -0.00652 2.10387 A24 2.00871 0.00122 0.00000 0.01146 0.01135 2.02005 A25 1.39442 -0.00708 0.00000 -0.01029 -0.01029 1.38414 A26 1.66161 -0.00278 0.00000 0.02139 0.02149 1.68310 A27 2.25522 0.00198 0.00000 0.01136 0.01120 2.26642 A28 0.98786 0.00142 0.00000 0.00201 0.00230 0.99016 A29 2.21204 0.00027 0.00000 -0.01284 -0.01345 2.19859 A30 1.88543 -0.00283 0.00000 -0.01974 -0.01995 1.86548 A31 2.09509 0.00213 0.00000 0.01051 0.00997 2.10506 A32 1.84701 0.00431 0.00000 0.02288 0.02280 1.86981 A33 2.17149 0.00018 0.00000 0.02961 0.02954 2.20103 A34 2.12401 -0.00388 0.00000 -0.02872 -0.02970 2.09431 A35 1.91274 -0.00243 0.00000 -0.01179 -0.01168 1.90106 A36 2.35002 0.00115 0.00000 0.00378 0.00372 2.35374 A37 2.02041 0.00128 0.00000 0.00799 0.00793 2.02834 A38 1.89242 -0.00309 0.00000 -0.01108 -0.01113 1.88130 A39 1.88602 0.00406 0.00000 0.02043 0.02049 1.90651 A40 2.36913 -0.00332 0.00000 -0.01597 -0.01601 2.35311 A41 2.02804 -0.00074 0.00000 -0.00447 -0.00451 2.02352 D1 0.01830 0.00049 0.00000 -0.00170 -0.00178 0.01652 D2 2.99825 -0.00039 0.00000 -0.00541 -0.00530 2.99294 D3 -2.94772 0.00061 0.00000 -0.00884 -0.00908 -2.95680 D4 0.03222 -0.00027 0.00000 -0.01255 -0.01260 0.01962 D5 0.61993 0.00015 0.00000 -0.01525 -0.01548 0.60444 D6 -2.99859 0.00166 0.00000 0.03017 0.02981 -2.96879 D7 -2.69785 -0.00013 0.00000 -0.00770 -0.00778 -2.70563 D8 -0.03318 0.00138 0.00000 0.03772 0.03751 0.00433 D9 -0.57781 -0.00082 0.00000 -0.00424 -0.00400 -0.58181 D10 2.92311 -0.00033 0.00000 0.02449 0.02475 2.94786 D11 2.72836 -0.00028 0.00000 -0.00294 -0.00292 2.72544 D12 -0.05390 0.00021 0.00000 0.02579 0.02583 -0.02808 D13 0.46454 0.00118 0.00000 0.03486 0.03504 0.49958 D14 2.60997 -0.00068 0.00000 0.02793 0.02799 2.63796 D15 -1.65242 0.00008 0.00000 0.02417 0.02432 -1.62810 D16 -3.02095 0.00056 0.00000 0.00752 0.00768 -3.01327 D17 -0.87551 -0.00130 0.00000 0.00059 0.00062 -0.87489 D18 1.14528 -0.00054 0.00000 -0.00317 -0.00304 1.14224 D19 0.14242 0.00062 0.00000 -0.05117 -0.05115 0.09126 D20 2.32139 -0.00053 0.00000 -0.06715 -0.06724 2.25415 D21 -1.92634 -0.00024 0.00000 -0.06872 -0.06876 -1.99509 D22 -2.00612 0.00145 0.00000 -0.04676 -0.04667 -2.05279 D23 0.17286 0.00030 0.00000 -0.06274 -0.06276 0.11010 D24 2.20831 0.00060 0.00000 -0.06431 -0.06427 2.14404 D25 2.25463 0.00058 0.00000 -0.05138 -0.05127 2.20335 D26 -1.84958 -0.00056 0.00000 -0.06736 -0.06736 -1.91694 D27 0.18588 -0.00027 0.00000 -0.06893 -0.06888 0.11700 D28 -0.67490 -0.00161 0.00000 -0.00467 -0.00461 -0.67951 D29 1.50515 -0.00080 0.00000 0.00042 0.00032 1.50547 D30 -2.72296 -0.00049 0.00000 0.00813 0.00817 -2.71479 D31 -0.68348 0.00090 0.00000 0.04772 0.04769 -0.63579 D32 2.90799 -0.00020 0.00000 0.00963 0.00933 2.91732 D33 -2.85611 0.00159 0.00000 0.06036 0.06044 -2.79566 D34 0.73537 0.00049 0.00000 0.02227 0.02208 0.75745 D35 1.40898 0.00085 0.00000 0.06158 0.06164 1.47062 D36 -1.28273 -0.00025 0.00000 0.02349 0.02328 -1.25945 D37 -1.32982 0.00183 0.00000 0.02703 0.02687 -1.30295 D38 1.25617 0.00062 0.00000 0.05487 0.05511 1.31129 D39 3.06509 0.00357 0.00000 0.06525 0.06516 3.13025 D40 -0.95124 -0.00091 0.00000 -0.02709 -0.02664 -0.97788 D41 2.73324 -0.00091 0.00000 -0.05845 -0.05881 2.67443 D42 2.72550 -0.00059 0.00000 -0.06485 -0.06416 2.66134 D43 0.12679 -0.00059 0.00000 -0.09621 -0.09633 0.03046 D44 0.03522 -0.00002 0.00000 -0.01581 -0.01591 0.01931 D45 -2.56349 -0.00002 0.00000 -0.04718 -0.04808 -2.61157 D46 1.42322 -0.00071 0.00000 0.05611 0.05602 1.47924 D47 -1.72101 -0.00095 0.00000 0.04863 0.04855 -1.67245 D48 -0.04706 0.00026 0.00000 0.01461 0.01460 -0.03246 D49 3.09190 0.00002 0.00000 0.00713 0.00714 3.09904 D50 -2.77306 0.00123 0.00000 0.06617 0.06630 -2.70676 D51 0.36590 0.00099 0.00000 0.05869 0.05884 0.42474 D52 -0.01215 -0.00026 0.00000 0.01170 0.01196 -0.00019 D53 3.13743 -0.00064 0.00000 0.01410 0.01448 -3.13128 D54 2.60483 0.00120 0.00000 0.06379 0.06313 2.66796 D55 -0.52878 0.00081 0.00000 0.06619 0.06565 -0.46314 D56 -0.01738 0.00047 0.00000 -0.00263 -0.00273 -0.02011 D57 3.11790 0.00078 0.00000 -0.00452 -0.00472 3.11318 D58 0.03898 -0.00039 0.00000 -0.00671 -0.00669 0.03229 D59 -3.10057 -0.00020 0.00000 -0.00086 -0.00077 -3.10134 Item Value Threshold Converged? Maximum Force 0.011077 0.000450 NO RMS Force 0.002283 0.000300 NO Maximum Displacement 0.132447 0.001800 NO RMS Displacement 0.036267 0.001200 NO Predicted change in Energy=-1.396660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368525 -0.854700 2.334696 2 6 0 -0.554639 0.523722 2.447571 3 6 0 0.039533 1.349212 1.496461 4 6 0 1.348702 0.979057 0.890887 5 6 0 1.593544 -0.521164 0.833785 6 6 0 0.422495 -1.326406 1.281931 7 1 0 -0.229126 2.416896 1.441144 8 1 0 -1.276970 0.930014 3.170035 9 1 0 -0.953888 -1.550599 2.952428 10 1 0 1.419987 1.403590 -0.146996 11 1 0 2.162052 1.472077 1.491871 12 1 0 1.898119 -0.821213 -0.205588 13 1 0 2.457035 -0.783113 1.507592 14 1 0 0.466980 -2.403855 1.053908 15 6 0 -1.260771 0.619993 -0.090405 16 6 0 -1.023439 -0.764079 -0.214106 17 6 0 -0.218337 -0.962658 -1.453404 18 8 0 0.015379 0.292148 -2.052870 19 1 0 -2.114915 1.082374 0.409636 20 1 0 -1.673702 -1.564300 0.149299 21 6 0 -0.627074 1.273236 -1.265102 22 8 0 -0.555666 2.419620 -1.677292 23 8 0 0.247315 -1.931284 -2.031352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395502 0.000000 3 C 2.392985 1.392510 0.000000 4 C 2.897605 2.500660 1.489180 0.000000 5 C 2.492728 2.882843 2.520396 1.521141 0.000000 6 C 1.398761 2.395095 2.711386 2.515141 1.490170 7 H 3.394290 2.168631 1.102354 2.204474 3.510442 8 H 2.169854 1.099450 2.170197 3.477222 3.975403 9 H 1.099327 2.171886 3.393469 3.993874 3.469553 10 H 3.802295 3.377143 2.146989 1.123616 2.167194 11 H 3.539500 3.032021 2.126077 1.125072 2.174692 12 H 3.404679 3.855402 3.325967 2.178322 1.123873 13 H 2.944998 3.414902 3.223546 2.171168 1.126166 14 H 2.176779 3.399515 3.803167 3.499728 2.205023 15 C 2.975221 2.636136 2.177313 2.810909 3.209903 16 C 2.633157 2.993782 2.919238 3.144294 2.829432 17 C 3.792613 4.188082 3.756720 3.423678 2.951112 18 O 4.551196 4.542303 3.703474 3.303831 3.388932 19 H 3.241604 2.626734 2.427764 3.498417 4.062500 20 H 2.642534 3.300635 3.638485 4.019147 3.497364 21 C 4.189691 3.788267 2.841896 2.939137 3.543493 22 O 5.181915 4.539705 3.401873 3.506762 4.424118 23 O 4.538796 5.170196 4.821856 4.268796 3.465513 6 7 8 9 10 6 C 0.000000 7 H 3.802929 0.000000 8 H 3.397727 2.509553 0.000000 9 H 2.176064 4.307003 2.511011 0.000000 10 H 3.238781 2.503708 4.301226 4.895809 0.000000 11 H 3.301763 2.571574 3.864834 4.580271 1.800343 12 H 2.155319 4.209780 4.954070 4.317292 2.276355 13 H 2.117887 4.178509 4.431852 3.782986 2.931689 14 H 1.102211 4.886118 4.316716 2.520177 4.104513 15 C 2.916360 2.576584 3.275186 3.750264 2.793508 16 C 2.155241 3.672790 3.792972 3.263493 3.267052 17 C 2.832849 4.449708 5.106770 4.505338 3.160686 18 O 3.729123 4.096641 5.418097 5.421089 2.615451 19 H 3.605769 2.530050 2.888800 3.840094 3.592848 20 H 2.394471 4.427819 3.937492 2.894107 4.297334 21 C 3.787758 2.964808 4.495621 5.086101 2.336154 22 O 4.873039 3.135486 5.122087 6.111917 2.697652 23 O 3.372596 5.584970 6.129020 5.140610 4.005913 11 12 13 14 15 11 H 0.000000 12 H 2.865345 0.000000 13 H 2.274455 1.802449 0.000000 14 H 4.252990 2.477749 2.606329 0.000000 15 C 3.865922 3.474036 4.283034 3.665819 0.000000 16 C 4.249483 2.922129 3.883080 2.553052 1.409711 17 C 4.502092 2.460983 3.994665 2.972091 2.334357 18 O 4.308784 2.862994 4.449130 4.138169 2.363750 19 H 4.428945 4.484037 5.058486 4.385780 1.092429 20 H 5.072977 3.665519 4.417941 2.470970 2.235869 21 C 3.926788 3.447592 4.629054 4.482830 1.486005 22 O 4.281053 4.323190 5.429304 5.636591 2.500808 23 O 5.259485 2.700153 4.327272 3.128962 3.542684 16 17 18 19 20 16 C 0.000000 17 C 1.491135 0.000000 18 O 2.361317 1.410150 0.000000 19 H 2.233778 3.354115 3.350605 0.000000 20 H 1.093279 2.246935 3.339004 2.695799 0.000000 21 C 2.326446 2.280734 1.412749 2.248299 3.338798 22 O 3.534921 3.406423 2.234566 2.928268 4.523058 23 O 2.505906 1.220283 2.235600 4.541001 2.929201 21 22 23 21 C 0.000000 22 O 1.220326 0.000000 23 O 3.408907 4.438525 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328718 0.609698 -0.699013 2 6 0 2.294666 -0.783447 -0.625452 3 6 0 1.340378 -1.377035 0.196785 4 6 0 0.913368 -0.709811 1.457789 5 6 0 1.020008 0.806936 1.413349 6 6 0 1.413298 1.330625 0.074812 7 1 0 1.159467 -2.463184 0.144464 8 1 0 2.896300 -1.391649 -1.316044 9 1 0 2.941990 1.114887 -1.458749 10 1 0 -0.145575 -0.997608 1.699296 11 1 0 1.549529 -1.108972 2.295499 12 1 0 0.050596 1.269846 1.743568 13 1 0 1.802650 1.146566 2.148449 14 1 0 1.290795 2.416490 -0.069262 15 6 0 -0.301955 -0.727767 -1.076748 16 6 0 -0.272678 0.681442 -1.100393 17 6 0 -1.396286 1.158569 -0.244041 18 8 0 -2.079865 0.041087 0.277953 19 1 0 0.060347 -1.390416 -1.866072 20 1 0 0.091436 1.304632 -1.921559 21 6 0 -1.457684 -1.121293 -0.229612 22 8 0 -1.963113 -2.183046 0.096605 23 8 0 -1.830589 2.253447 0.074886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229551 0.8778718 0.6728181 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 470.4744263777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 -0.007967 -0.000107 -0.015556 Ang= -2.00 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) = -0.500419682861E-01 A.U. after 14 cycles NFock= 13 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 0.002047903 -0.001742504 -0.002600808 2 6 -0.000522729 -0.000979040 0.001553025 3 6 0.000356305 0.000928652 -0.001891768 4 6 0.000254825 -0.000031839 -0.001009845 5 6 -0.000329014 -0.000407755 0.000945124 6 6 -0.001143040 0.001135192 0.002396105 7 1 -0.000056135 0.000040266 -0.000235034 8 1 -0.000249791 0.000033911 0.000059415 9 1 0.000212620 0.000092074 0.000159236 10 1 0.001678575 0.001767541 -0.000115467 11 1 -0.000187915 -0.000407744 0.000571994 12 1 -0.000251142 -0.000043474 -0.000035701 13 1 0.000052470 -0.000018092 -0.000127615 14 1 -0.000450262 0.000046304 0.000055658 15 6 -0.000289115 -0.000182942 0.000251018 16 6 0.001326378 -0.003261853 0.000242517 17 6 -0.001131202 0.002232347 0.000680050 18 8 -0.001574569 -0.000076666 0.001887599 19 1 -0.000206781 0.000098199 -0.000431610 20 1 -0.000686771 0.000401365 -0.000438328 21 6 0.000599450 -0.000101293 -0.002113966 22 8 0.000333327 0.000389478 -0.000026401 23 8 0.000216612 0.000087872 0.000224800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261853 RMS 0.001017684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003312962 RMS 0.000589200 Search for a saddle point. Step number 50 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 29 30 38 39 40 42 43 44 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22393 -0.00001 0.00780 0.00880 0.01208 Eigenvalues --- 0.01358 0.01607 0.01992 0.02539 0.02657 Eigenvalues --- 0.03124 0.03399 0.03737 0.04258 0.04740 Eigenvalues --- 0.05235 0.05416 0.05816 0.06300 0.06968 Eigenvalues --- 0.07444 0.08154 0.08585 0.09398 0.10325 Eigenvalues --- 0.11205 0.11984 0.12538 0.14365 0.14490 Eigenvalues --- 0.15467 0.16018 0.18362 0.21702 0.22960 Eigenvalues --- 0.24499 0.26371 0.30164 0.31153 0.32001 Eigenvalues --- 0.32268 0.33396 0.33772 0.34220 0.34847 Eigenvalues --- 0.35743 0.36303 0.37077 0.37777 0.38647 Eigenvalues --- 0.39506 0.40054 0.45517 0.49013 0.50226 Eigenvalues --- 0.56333 0.63353 0.67592 0.80267 1.16872 Eigenvalues --- 1.19227 1.74476 3.39248 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D9 D14 1 0.39437 -0.34856 -0.21662 0.21418 -0.21404 D13 R15 R4 D45 D11 1 -0.21337 0.20184 -0.18999 -0.17959 0.17442 RFO step: Lambda0=1.986955717D-06 Lambda=-1.16000913D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09907580 RMS(Int)= 0.00424573 Iteration 2 RMS(Cart)= 0.00636198 RMS(Int)= 0.00068468 Iteration 3 RMS(Cart)= 0.00001979 RMS(Int)= 0.00068452 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63712 0.00037 0.00000 0.00248 0.00329 2.64041 R2 2.64328 -0.00331 0.00000 -0.02533 -0.02481 2.61847 R3 2.07743 -0.00008 0.00000 0.00108 0.00108 2.07850 R4 2.63146 0.00198 0.00000 0.01153 0.01179 2.64325 R5 2.07766 0.00022 0.00000 0.00075 0.00075 2.07841 R6 2.81414 -0.00016 0.00000 0.00379 0.00343 2.81757 R7 2.08315 0.00006 0.00000 -0.00111 -0.00111 2.08203 R8 2.87454 0.00055 0.00000 0.00591 0.00509 2.87963 R9 2.12333 0.00038 0.00000 0.00136 0.00136 2.12468 R10 2.12608 -0.00001 0.00000 0.00112 0.00112 2.12720 R11 2.81601 -0.00019 0.00000 -0.00569 -0.00597 2.81004 R12 2.12381 -0.00002 0.00000 0.00174 0.00174 2.12555 R13 2.12815 -0.00003 0.00000 -0.00119 -0.00119 2.12696 R14 2.08288 -0.00007 0.00000 0.00050 0.00050 2.08338 R15 5.27897 0.00148 0.00000 0.20155 0.20155 5.48051 R16 2.66397 0.00118 0.00000 0.00226 0.00220 2.66617 R17 2.06439 0.00001 0.00000 0.00099 0.00099 2.06539 R18 2.80814 0.00064 0.00000 0.00940 0.00941 2.81755 R19 2.81784 -0.00173 0.00000 -0.02144 -0.02149 2.79635 R20 2.06600 -0.00003 0.00000 -0.00365 -0.00365 2.06234 R21 2.66480 -0.00086 0.00000 -0.00253 -0.00249 2.66231 R22 2.30600 -0.00009 0.00000 0.00132 0.00132 2.30732 R23 2.66971 -0.00208 0.00000 -0.01698 -0.01691 2.65280 R24 2.30608 0.00039 0.00000 0.00105 0.00105 2.30713 A1 2.05941 0.00033 0.00000 0.00765 0.00711 2.06652 A2 2.10460 -0.00023 0.00000 -0.00862 -0.00829 2.09631 A3 2.10664 -0.00010 0.00000 0.00139 0.00164 2.10829 A4 2.06394 0.00000 0.00000 -0.00176 -0.00259 2.06135 A5 2.10109 -0.00004 0.00000 -0.00202 -0.00158 2.09952 A6 2.10608 0.00004 0.00000 0.00347 0.00389 2.10997 A7 2.10077 -0.00064 0.00000 -0.02033 -0.02251 2.07826 A8 2.09954 0.00035 0.00000 0.00635 0.00703 2.10657 A9 2.02038 0.00024 0.00000 0.00085 0.00158 2.02196 A10 1.98440 -0.00062 0.00000 -0.00013 -0.00327 1.98113 A11 1.91504 -0.00032 0.00000 0.00398 0.00491 1.91995 A12 1.88536 0.00044 0.00000 -0.01667 -0.01588 1.86948 A13 1.90471 0.00097 0.00000 0.01318 0.01436 1.91907 A14 1.91333 -0.00036 0.00000 -0.01200 -0.01160 1.90174 A15 1.85666 -0.00008 0.00000 0.01217 0.01176 1.86841 A16 1.97704 0.00067 0.00000 0.00915 0.00550 1.98254 A17 1.91946 -0.00031 0.00000 -0.00622 -0.00519 1.91428 A18 1.90748 0.00000 0.00000 0.00249 0.00343 1.91091 A19 1.92498 -0.00012 0.00000 -0.00724 -0.00597 1.91901 A20 1.87227 -0.00038 0.00000 0.00446 0.00542 1.87769 A21 1.85818 0.00011 0.00000 -0.00298 -0.00343 1.85475 A22 2.08119 0.00018 0.00000 0.01884 0.01660 2.09779 A23 2.10387 -0.00048 0.00000 -0.00997 -0.00975 2.09412 A24 2.02005 0.00029 0.00000 0.01127 0.01185 2.03191 A25 1.38414 -0.00056 0.00000 -0.07459 -0.07459 1.30955 A26 1.68310 0.00060 0.00000 0.09245 0.09231 1.77541 A27 2.26642 -0.00018 0.00000 -0.05955 -0.05989 2.20653 A28 0.99016 -0.00004 0.00000 -0.00548 -0.00445 0.98571 A29 2.19859 -0.00034 0.00000 -0.01450 -0.01442 2.18417 A30 1.86548 0.00068 0.00000 0.00536 0.00504 1.87052 A31 2.10506 -0.00042 0.00000 -0.00910 -0.00965 2.09541 A32 1.86981 -0.00134 0.00000 -0.00625 -0.00692 1.86289 A33 2.20103 0.00020 0.00000 0.00095 0.00058 2.20161 A34 2.09431 0.00087 0.00000 0.02722 0.02729 2.12160 A35 1.90106 0.00084 0.00000 0.00561 0.00524 1.90630 A36 2.35374 -0.00044 0.00000 -0.00007 -0.00001 2.35373 A37 2.02834 -0.00039 0.00000 -0.00575 -0.00569 2.02265 A38 1.88130 0.00094 0.00000 0.00658 0.00633 1.88763 A39 1.90651 -0.00112 0.00000 -0.01097 -0.01117 1.89534 A40 2.35311 0.00065 0.00000 0.00312 0.00319 2.35630 A41 2.02352 0.00047 0.00000 0.00795 0.00801 2.03154 D1 0.01652 -0.00009 0.00000 -0.04486 -0.04488 -0.02837 D2 2.99294 -0.00008 0.00000 -0.04663 -0.04644 2.94651 D3 -2.95680 -0.00011 0.00000 -0.04786 -0.04815 -3.00496 D4 0.01962 -0.00011 0.00000 -0.04963 -0.04971 -0.03008 D5 0.60444 0.00010 0.00000 -0.00639 -0.00679 0.59766 D6 -2.96879 0.00015 0.00000 0.04926 0.04866 -2.92013 D7 -2.70563 0.00011 0.00000 -0.00439 -0.00449 -2.71011 D8 0.00433 0.00016 0.00000 0.05126 0.05096 0.05528 D9 -0.58181 -0.00002 0.00000 -0.00772 -0.00734 -0.58915 D10 2.94786 0.00008 0.00000 0.03117 0.03138 2.97924 D11 2.72544 -0.00002 0.00000 -0.00541 -0.00524 2.72020 D12 -0.02808 0.00008 0.00000 0.03348 0.03349 0.00541 D13 0.49958 -0.00016 0.00000 0.11753 0.11697 0.61655 D14 2.63796 0.00042 0.00000 0.13755 0.13709 2.77505 D15 -1.62810 0.00039 0.00000 0.14491 0.14482 -1.48328 D16 -3.01327 -0.00022 0.00000 0.08178 0.08158 -2.93169 D17 -0.87489 0.00036 0.00000 0.10180 0.10170 -0.77319 D18 1.14224 0.00033 0.00000 0.10916 0.10943 1.25167 D19 0.09126 -0.00028 0.00000 -0.16459 -0.16459 -0.07332 D20 2.25415 -0.00019 0.00000 -0.17216 -0.17237 2.08178 D21 -1.99509 -0.00023 0.00000 -0.17787 -0.17750 -2.17259 D22 -2.05279 -0.00015 0.00000 -0.17949 -0.17951 -2.23230 D23 0.11010 -0.00006 0.00000 -0.18706 -0.18729 -0.07719 D24 2.14404 -0.00010 0.00000 -0.19277 -0.19242 1.95162 D25 2.20335 -0.00040 0.00000 -0.19485 -0.19520 2.00816 D26 -1.91694 -0.00030 0.00000 -0.20242 -0.20298 -2.11992 D27 0.11700 -0.00035 0.00000 -0.20813 -0.20811 -0.09111 D28 -0.67951 0.00076 0.00000 -0.03009 -0.02893 -0.70844 D29 1.50547 0.00042 0.00000 -0.01855 -0.01968 1.48579 D30 -2.71479 0.00045 0.00000 -0.01915 -0.01918 -2.73397 D31 -0.63579 -0.00025 0.00000 0.11744 0.11761 -0.51818 D32 2.91732 -0.00011 0.00000 0.06964 0.06935 2.98667 D33 -2.79566 -0.00025 0.00000 0.12443 0.12496 -2.67070 D34 0.75745 -0.00011 0.00000 0.07664 0.07670 0.83415 D35 1.47062 -0.00010 0.00000 0.12925 0.12914 1.59976 D36 -1.25945 0.00004 0.00000 0.08146 0.08087 -1.17857 D37 -1.30295 0.00029 0.00000 0.10205 0.10266 -1.20028 D38 1.31129 0.00039 0.00000 0.14403 0.14307 1.45436 D39 3.13025 -0.00014 0.00000 0.15534 0.15569 -2.99725 D40 -0.97788 -0.00005 0.00000 -0.07156 -0.07061 -1.04848 D41 2.67443 0.00028 0.00000 -0.12308 -0.12206 2.55236 D42 2.66134 -0.00020 0.00000 -0.08943 -0.08973 2.57161 D43 0.03046 0.00013 0.00000 -0.14095 -0.14119 -0.11073 D44 0.01931 0.00003 0.00000 -0.05095 -0.05115 -0.03184 D45 -2.61157 0.00037 0.00000 -0.10247 -0.10261 -2.71418 D46 1.47924 0.00023 0.00000 0.13724 0.13742 1.61666 D47 -1.67245 0.00028 0.00000 0.15104 0.15101 -1.52144 D48 -0.03246 -0.00004 0.00000 0.02771 0.02792 -0.00454 D49 3.09904 0.00001 0.00000 0.04152 0.04151 3.14054 D50 -2.70676 0.00017 0.00000 0.06589 0.06610 -2.64066 D51 0.42474 0.00022 0.00000 0.07969 0.07969 0.50443 D52 -0.00019 -0.00001 0.00000 0.05848 0.05849 0.05831 D53 -3.13128 -0.00002 0.00000 0.08523 0.08499 -3.04629 D54 2.66796 -0.00050 0.00000 0.09790 0.09839 2.76634 D55 -0.46314 -0.00051 0.00000 0.12464 0.12488 -0.33825 D56 -0.02011 -0.00004 0.00000 -0.04107 -0.04134 -0.06145 D57 3.11318 -0.00003 0.00000 -0.06218 -0.06219 3.05100 D58 0.03229 0.00003 0.00000 0.00901 0.00880 0.04109 D59 -3.10134 -0.00001 0.00000 -0.00187 -0.00192 -3.10326 Item Value Threshold Converged? Maximum Force 0.003313 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.378671 0.001800 NO RMS Displacement 0.099871 0.001200 NO Predicted change in Energy=-1.013093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319582 -0.869728 2.331140 2 6 0 -0.582355 0.498689 2.434450 3 6 0 -0.001540 1.354183 1.492496 4 6 0 1.349120 1.027092 0.952315 5 6 0 1.590944 -0.468039 0.784445 6 6 0 0.472673 -1.311496 1.283689 7 1 0 -0.297016 2.414177 1.437786 8 1 0 -1.347536 0.865402 3.134221 9 1 0 -0.857786 -1.584742 2.970563 10 1 0 1.509354 1.554132 -0.027828 11 1 0 2.104744 1.440736 1.676920 12 1 0 1.793193 -0.699919 -0.297447 13 1 0 2.518483 -0.764094 1.349116 14 1 0 0.527920 -2.387604 1.050465 15 6 0 -1.238588 0.630935 -0.114222 16 6 0 -1.068794 -0.767121 -0.198958 17 6 0 -0.302681 -1.029023 -1.437578 18 8 0 0.043602 0.198004 -2.037002 19 1 0 -2.106207 1.134146 0.320020 20 1 0 -1.723862 -1.522745 0.238023 21 6 0 -0.534575 1.231559 -1.283259 22 8 0 -0.362351 2.367106 -1.697284 23 8 0 0.046931 -2.033083 -2.037939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397243 0.000000 3 C 2.397969 1.398747 0.000000 4 C 2.878133 2.491291 1.490996 0.000000 5 C 2.490729 2.894876 2.521475 1.523836 0.000000 6 C 1.385633 2.390419 2.715571 2.519318 1.487009 7 H 3.403325 2.178039 1.101765 2.206683 3.506910 8 H 2.170785 1.099846 2.178502 3.472580 3.991764 9 H 1.099896 2.168862 3.399282 3.970571 3.467336 10 H 3.845105 3.398826 2.152712 1.124333 2.180738 11 H 3.412273 2.946491 2.116114 1.125666 2.168854 12 H 3.376703 3.813549 3.262561 2.177538 1.124795 13 H 3.005020 3.519627 3.295175 2.175594 1.125536 14 H 2.159244 3.388040 3.804825 3.513424 2.210320 15 C 3.012699 2.635120 2.152886 2.826777 3.165690 16 C 2.640690 2.962049 2.915473 3.223497 2.851445 17 C 3.772121 4.171897 3.788891 3.559163 2.972861 18 O 4.511388 4.525054 3.714317 3.365676 3.286098 19 H 3.354421 2.682675 2.419244 3.514334 4.056059 20 H 2.603761 3.195860 3.580057 4.056488 3.521210 21 C 4.186348 3.789557 2.829131 2.930513 3.417874 22 O 5.167894 4.539891 3.366140 3.427119 4.244100 23 O 4.536141 5.177657 4.892841 4.472358 3.577595 6 7 8 9 10 6 C 0.000000 7 H 3.807467 0.000000 8 H 3.387701 2.525904 0.000000 9 H 2.165716 4.319169 2.503966 0.000000 10 H 3.317621 2.480055 4.316796 4.944313 0.000000 11 H 3.223829 2.602542 3.791171 4.427597 1.809285 12 H 2.148905 4.132506 4.908234 4.300057 2.287794 13 H 2.118790 4.246918 4.559382 3.834286 2.878973 14 H 1.102476 4.887498 4.294348 2.500309 4.202762 15 C 2.942041 2.544648 3.258716 3.817085 2.900162 16 C 2.206968 3.659949 3.721950 3.280075 3.473377 17 C 2.843635 4.485908 5.057857 4.477575 3.455944 18 O 3.672830 4.135407 5.396502 5.391326 2.832718 19 H 3.682451 2.482147 2.927035 3.997035 3.656456 20 H 2.441886 4.355993 3.772643 2.867178 4.471189 21 C 3.751120 2.976425 4.506563 5.111851 2.420291 22 O 4.807867 3.136104 5.154527 6.136070 2.636530 23 O 3.425662 5.654829 6.090731 5.109267 4.364326 11 12 13 14 15 11 H 0.000000 12 H 2.928753 0.000000 13 H 2.267138 1.800371 0.000000 14 H 4.187483 2.503211 2.585985 0.000000 15 C 3.878381 3.316088 4.266503 3.686275 0.000000 16 C 4.297080 2.864470 3.907058 2.595480 1.410876 17 C 4.647096 2.408505 3.974270 2.953980 2.320055 18 O 4.425597 2.625526 4.303077 4.056154 2.351281 19 H 4.434782 4.353204 5.103932 4.458127 1.092955 20 H 5.050829 3.651499 4.450570 2.545302 2.235600 21 C 3.971451 3.181342 4.498133 4.435482 1.490983 22 O 4.281352 4.001569 5.232989 5.563270 2.507622 23 O 5.486547 2.802868 4.380758 3.145675 3.528490 16 17 18 19 20 16 C 0.000000 17 C 1.479764 0.000000 18 O 2.355270 1.408834 0.000000 19 H 2.227191 3.319813 3.324695 0.000000 20 H 1.091345 2.251923 3.355688 2.685513 0.000000 21 C 2.335769 2.277678 1.403799 2.247225 3.363761 22 O 3.545056 3.406567 2.232758 2.937813 4.553028 23 O 2.495867 1.220983 2.231090 4.497479 2.928507 21 22 23 21 C 0.000000 22 O 1.220879 0.000000 23 O 3.400820 4.432293 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.279783 0.827147 -0.597278 2 6 0 2.320813 -0.562723 -0.734629 3 6 0 1.422415 -1.326096 0.018122 4 6 0 1.032785 -0.854413 1.377817 5 6 0 0.928605 0.661819 1.488559 6 6 0 1.331089 1.378089 0.249140 7 1 0 1.310746 -2.406646 -0.165802 8 1 0 2.928481 -1.024243 -1.526715 9 1 0 2.878199 1.465381 -1.263856 10 1 0 0.061366 -1.329298 1.685966 11 1 0 1.820726 -1.220158 2.093710 12 1 0 -0.120463 0.949535 1.774634 13 1 0 1.593187 1.023988 2.321623 14 1 0 1.132093 2.462129 0.222466 15 6 0 -0.284453 -0.666750 -1.116243 16 6 0 -0.315848 0.743194 -1.075706 17 6 0 -1.461876 1.119423 -0.218515 18 8 0 -2.053252 -0.047719 0.303853 19 1 0 0.045174 -1.264415 -1.969878 20 1 0 0.070250 1.417919 -1.841675 21 6 0 -1.389507 -1.156967 -0.243562 22 8 0 -1.812159 -2.256002 0.078978 23 8 0 -1.997412 2.172404 0.090080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209888 0.8780362 0.6742039 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 470.4949176592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998960 -0.035726 -0.002452 -0.028225 Ang= -5.23 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) = -0.497705366568E-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 -0.004298032 0.001169004 0.004729180 2 6 0.002051446 0.005851144 -0.002797075 3 6 -0.000899401 -0.003954080 0.005038665 4 6 -0.000808701 -0.001254356 0.000124627 5 6 0.000043600 0.001180051 -0.002563039 6 6 0.002981520 -0.003308022 -0.002488286 7 1 -0.000389503 -0.000123275 0.000023463 8 1 0.000608775 0.000181735 -0.000158109 9 1 -0.000685892 -0.000140423 -0.000309137 10 1 0.000795598 -0.000077400 0.000722423 11 1 0.000346357 0.000567404 -0.000598451 12 1 0.000595845 -0.000104409 0.000160328 13 1 -0.000072427 0.000385656 0.000361980 14 1 0.000856608 0.000177804 -0.000837652 15 6 -0.003681132 -0.001447642 0.000608606 16 6 -0.001449860 0.005287973 0.002143435 17 6 0.001123735 -0.005293640 -0.003197656 18 8 0.002330793 -0.000118514 -0.005595368 19 1 0.000657597 0.000877904 0.001341875 20 1 -0.000218709 -0.000363301 -0.000860130 21 6 -0.000850070 0.001158281 0.003076908 22 8 -0.000472975 -0.000718554 0.000324422 23 8 0.001434828 0.000066658 0.000748992 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851144 RMS 0.002145731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006664222 RMS 0.001410180 Search for a saddle point. Step number 51 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 30 31 35 39 40 41 42 43 44 45 46 47 48 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22280 0.00212 0.00625 0.00906 0.01226 Eigenvalues --- 0.01410 0.01507 0.01979 0.02420 0.02559 Eigenvalues --- 0.03102 0.03365 0.03745 0.04250 0.04755 Eigenvalues --- 0.05252 0.05410 0.05826 0.06293 0.06889 Eigenvalues --- 0.07471 0.08207 0.08562 0.09347 0.10293 Eigenvalues --- 0.11240 0.11910 0.12616 0.14305 0.14497 Eigenvalues --- 0.15556 0.16035 0.18414 0.21683 0.22912 Eigenvalues --- 0.24515 0.26343 0.30159 0.31166 0.32072 Eigenvalues --- 0.32299 0.33388 0.33773 0.34213 0.34790 Eigenvalues --- 0.35701 0.36297 0.37185 0.37712 0.38679 Eigenvalues --- 0.39494 0.40020 0.45622 0.49384 0.50129 Eigenvalues --- 0.56376 0.63250 0.67351 0.80047 1.16871 Eigenvalues --- 1.19202 1.73477 3.39002 Eigenvectors required to have negative eigenvalues: A25 R16 D41 D9 D13 1 0.39091 -0.34705 -0.22203 0.21490 -0.21274 D14 R15 R4 D45 D11 1 -0.21026 0.20545 -0.18550 -0.17747 0.17586 RFO step: Lambda0=5.181303914D-05 Lambda=-1.20985008D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04588852 RMS(Int)= 0.00089884 Iteration 2 RMS(Cart)= 0.00135254 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00009789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64041 0.00140 0.00000 -0.00090 -0.00085 2.63956 R2 2.61847 0.00666 0.00000 0.01555 0.01559 2.63406 R3 2.07850 0.00025 0.00000 -0.00068 -0.00068 2.07782 R4 2.64325 -0.00559 0.00000 -0.00735 -0.00733 2.63592 R5 2.07841 -0.00046 0.00000 -0.00092 -0.00092 2.07749 R6 2.81757 0.00018 0.00000 -0.00184 -0.00184 2.81573 R7 2.08203 -0.00002 0.00000 0.00073 0.00073 2.08277 R8 2.87963 -0.00078 0.00000 -0.00302 -0.00308 2.87655 R9 2.12468 0.00026 0.00000 -0.00170 -0.00170 2.12299 R10 2.12720 0.00006 0.00000 0.00093 0.00093 2.12813 R11 2.81004 0.00108 0.00000 0.00575 0.00571 2.81575 R12 2.12555 -0.00003 0.00000 -0.00145 -0.00145 2.12410 R13 2.12696 0.00002 0.00000 0.00087 0.00087 2.12783 R14 2.08338 0.00005 0.00000 -0.00055 -0.00055 2.08283 R15 5.48051 0.00128 0.00000 0.00752 0.00752 5.48803 R16 2.66617 -0.00144 0.00000 -0.00083 -0.00081 2.66536 R17 2.06539 0.00042 0.00000 -0.00043 -0.00043 2.06496 R18 2.81755 0.00046 0.00000 -0.00375 -0.00373 2.81382 R19 2.79635 0.00507 0.00000 0.01512 0.01512 2.81147 R20 2.06234 0.00004 0.00000 0.00209 0.00209 2.06443 R21 2.66231 0.00233 0.00000 0.00192 0.00190 2.66421 R22 2.30732 -0.00001 0.00000 -0.00089 -0.00089 2.30643 R23 2.65280 0.00481 0.00000 0.01056 0.01054 2.66334 R24 2.30713 -0.00085 0.00000 -0.00075 -0.00075 2.30638 A1 2.06652 -0.00106 0.00000 -0.00419 -0.00427 2.06225 A2 2.09631 0.00053 0.00000 0.00407 0.00411 2.10042 A3 2.10829 0.00055 0.00000 -0.00077 -0.00075 2.10754 A4 2.06135 0.00015 0.00000 -0.00044 -0.00054 2.06081 A5 2.09952 0.00026 0.00000 0.00238 0.00242 2.10193 A6 2.10997 -0.00041 0.00000 -0.00207 -0.00201 2.10796 A7 2.07826 0.00191 0.00000 0.00762 0.00741 2.08567 A8 2.10657 -0.00139 0.00000 -0.00334 -0.00329 2.10328 A9 2.02196 -0.00050 0.00000 0.00104 0.00108 2.02304 A10 1.98113 0.00091 0.00000 0.00060 0.00037 1.98149 A11 1.91995 0.00058 0.00000 0.00403 0.00409 1.92404 A12 1.86948 -0.00107 0.00000 0.00216 0.00224 1.87172 A13 1.91907 -0.00024 0.00000 0.00125 0.00135 1.92042 A14 1.90174 0.00051 0.00000 0.00333 0.00335 1.90508 A15 1.86841 -0.00081 0.00000 -0.01221 -0.01225 1.85617 A16 1.98254 -0.00087 0.00000 -0.00152 -0.00187 1.98067 A17 1.91428 0.00058 0.00000 0.00530 0.00538 1.91966 A18 1.91091 -0.00035 0.00000 -0.00525 -0.00517 1.90574 A19 1.91901 0.00027 0.00000 0.00448 0.00460 1.92361 A20 1.87769 0.00054 0.00000 -0.00289 -0.00283 1.87487 A21 1.85475 -0.00014 0.00000 -0.00030 -0.00033 1.85442 A22 2.09779 -0.00059 0.00000 -0.00616 -0.00642 2.09137 A23 2.09412 0.00146 0.00000 0.00617 0.00610 2.10022 A24 2.03191 -0.00071 0.00000 -0.00823 -0.00820 2.02370 A25 1.30955 0.00572 0.00000 0.00537 0.00537 1.31492 A26 1.77541 -0.00099 0.00000 -0.04096 -0.04111 1.73431 A27 2.20653 -0.00035 0.00000 0.01199 0.01189 2.21841 A28 0.98571 0.00038 0.00000 0.00645 0.00668 0.99239 A29 2.18417 0.00142 0.00000 0.01497 0.01482 2.19899 A30 1.87052 -0.00172 0.00000 -0.00370 -0.00380 1.86672 A31 2.09541 0.00035 0.00000 0.00423 0.00402 2.09943 A32 1.86289 0.00268 0.00000 0.00506 0.00478 1.86767 A33 2.20161 -0.00046 0.00000 -0.00169 -0.00197 2.19964 A34 2.12160 -0.00189 0.00000 -0.01965 -0.01972 2.10188 A35 1.90630 -0.00150 0.00000 -0.00283 -0.00309 1.90321 A36 2.35373 0.00091 0.00000 0.00006 -0.00001 2.35372 A37 2.02265 0.00060 0.00000 0.00367 0.00360 2.02625 A38 1.88763 -0.00200 0.00000 -0.00351 -0.00373 1.88390 A39 1.89534 0.00259 0.00000 0.00780 0.00770 1.90304 A40 2.35630 -0.00157 0.00000 -0.00330 -0.00326 2.35305 A41 2.03154 -0.00102 0.00000 -0.00449 -0.00444 2.02710 D1 -0.02837 0.00036 0.00000 0.02271 0.02265 -0.00571 D2 2.94651 0.00035 0.00000 0.02161 0.02158 2.96808 D3 -3.00496 0.00018 0.00000 0.02880 0.02873 -2.97622 D4 -0.03008 0.00016 0.00000 0.02770 0.02766 -0.00243 D5 0.59766 -0.00086 0.00000 0.00135 0.00131 0.59897 D6 -2.92013 -0.00053 0.00000 -0.02541 -0.02553 -2.94565 D7 -2.71011 -0.00068 0.00000 -0.00430 -0.00432 -2.71443 D8 0.05528 -0.00035 0.00000 -0.03106 -0.03116 0.02413 D9 -0.58915 -0.00004 0.00000 -0.01326 -0.01328 -0.60243 D10 2.97924 0.00001 0.00000 -0.02765 -0.02765 2.95159 D11 2.72020 -0.00009 0.00000 -0.01260 -0.01264 2.70756 D12 0.00541 -0.00004 0.00000 -0.02699 -0.02701 -0.02160 D13 0.61655 0.00044 0.00000 -0.02370 -0.02378 0.59277 D14 2.77505 0.00123 0.00000 -0.01854 -0.01859 2.75646 D15 -1.48328 -0.00002 0.00000 -0.02971 -0.02973 -1.51301 D16 -2.93169 0.00015 0.00000 -0.01115 -0.01119 -2.94288 D17 -0.77319 0.00093 0.00000 -0.00599 -0.00600 -0.77919 D18 1.25167 -0.00032 0.00000 -0.01716 -0.01714 1.23452 D19 -0.07332 0.00068 0.00000 0.04881 0.04880 -0.02453 D20 2.08178 0.00085 0.00000 0.05760 0.05758 2.13936 D21 -2.17259 0.00082 0.00000 0.05725 0.05727 -2.11532 D22 -2.23230 -0.00055 0.00000 0.04213 0.04212 -2.19018 D23 -0.07719 -0.00038 0.00000 0.05092 0.05090 -0.02629 D24 1.95162 -0.00041 0.00000 0.05057 0.05059 2.00221 D25 2.00816 0.00027 0.00000 0.05422 0.05419 2.06234 D26 -2.11992 0.00044 0.00000 0.06302 0.06297 -2.05695 D27 -0.09111 0.00040 0.00000 0.06267 0.06266 -0.02845 D28 -0.70844 -0.00234 0.00000 0.00143 0.00151 -0.70693 D29 1.48579 -0.00094 0.00000 0.00595 0.00586 1.49165 D30 -2.73397 -0.00093 0.00000 0.00355 0.00355 -2.73042 D31 -0.51818 0.00077 0.00000 -0.03868 -0.03864 -0.55682 D32 2.98667 -0.00001 0.00000 -0.01583 -0.01591 2.97076 D33 -2.67070 0.00043 0.00000 -0.04793 -0.04785 -2.71855 D34 0.83415 -0.00035 0.00000 -0.02508 -0.02513 0.80902 D35 1.59976 0.00015 0.00000 -0.04832 -0.04830 1.55146 D36 -1.17857 -0.00062 0.00000 -0.02547 -0.02557 -1.20415 D37 -1.20028 -0.00135 0.00000 -0.03192 -0.03202 -1.23230 D38 1.45436 -0.00081 0.00000 -0.05732 -0.05731 1.39705 D39 -2.99725 0.00007 0.00000 -0.05374 -0.05365 -3.05090 D40 -1.04848 0.00037 0.00000 0.02841 0.02854 -1.01994 D41 2.55236 0.00003 0.00000 0.06949 0.06964 2.62200 D42 2.57161 0.00049 0.00000 0.05418 0.05426 2.62588 D43 -0.11073 0.00015 0.00000 0.09525 0.09536 -0.01537 D44 -0.03184 0.00045 0.00000 0.02536 0.02533 -0.00652 D45 -2.71418 0.00011 0.00000 0.06643 0.06643 -2.64776 D46 1.61666 -0.00008 0.00000 -0.04793 -0.04785 1.56880 D47 -1.52144 -0.00009 0.00000 -0.05284 -0.05287 -1.57431 D48 -0.00454 -0.00008 0.00000 -0.00169 -0.00164 -0.00618 D49 3.14054 -0.00008 0.00000 -0.00661 -0.00665 3.13389 D50 -2.64066 -0.00056 0.00000 -0.03290 -0.03276 -2.67342 D51 0.50443 -0.00056 0.00000 -0.03782 -0.03778 0.46665 D52 0.05831 -0.00067 0.00000 -0.04105 -0.04111 0.01719 D53 -3.04629 -0.00118 0.00000 -0.07386 -0.07402 -3.12031 D54 2.76634 0.00003 0.00000 -0.07449 -0.07426 2.69209 D55 -0.33825 -0.00047 0.00000 -0.10729 -0.10716 -0.44541 D56 -0.06145 0.00082 0.00000 0.04058 0.04041 -0.02104 D57 3.05100 0.00123 0.00000 0.06637 0.06633 3.11732 D58 0.04109 -0.00036 0.00000 -0.02402 -0.02413 0.01696 D59 -3.10326 -0.00036 0.00000 -0.02014 -0.02017 -3.12343 Item Value Threshold Converged? Maximum Force 0.006664 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.240709 0.001800 NO RMS Displacement 0.046065 0.001200 NO Predicted change in Energy=-6.487180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344297 -0.856812 2.332020 2 6 0 -0.566446 0.518057 2.438897 3 6 0 0.019387 1.353589 1.487929 4 6 0 1.356613 1.006007 0.930098 5 6 0 1.587850 -0.492433 0.794755 6 6 0 0.443828 -1.315804 1.277933 7 1 0 -0.268303 2.415551 1.423036 8 1 0 -1.307790 0.908673 3.150528 9 1 0 -0.907788 -1.561098 2.960861 10 1 0 1.506383 1.509734 -0.062845 11 1 0 2.130608 1.438055 1.624714 12 1 0 1.827650 -0.749306 -0.272928 13 1 0 2.491909 -0.783551 1.399565 14 1 0 0.493418 -2.392552 1.047791 15 6 0 -1.257474 0.618814 -0.100081 16 6 0 -1.048904 -0.772343 -0.202792 17 6 0 -0.260021 -1.003775 -1.442773 18 8 0 0.013440 0.237638 -2.052497 19 1 0 -2.113781 1.106663 0.371931 20 1 0 -1.707979 -1.551445 0.187163 21 6 0 -0.588495 1.245983 -1.273227 22 8 0 -0.460026 2.389243 -1.680699 23 8 0 0.174309 -1.990321 -2.015249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396795 0.000000 3 C 2.393873 1.394867 0.000000 4 C 2.885927 2.492534 1.490021 0.000000 5 C 2.495826 2.892280 2.519596 1.522206 0.000000 6 C 1.393884 2.394062 2.711071 2.518922 1.490029 7 H 3.397115 2.172866 1.102152 2.206843 3.506624 8 H 2.171454 1.099359 2.173380 3.469701 3.987166 9 H 1.099537 2.170678 3.394787 3.980143 3.473078 10 H 3.841997 3.396875 2.154168 1.123436 2.179630 11 H 3.448457 2.963679 2.117333 1.126155 2.170300 12 H 3.393326 3.833001 3.285210 2.179512 1.124026 13 H 2.986454 3.482518 3.269334 2.170672 1.125997 14 H 2.170140 3.395605 3.801579 3.508441 2.207320 15 C 2.987721 2.633265 2.166113 2.836307 3.182997 16 C 2.632276 2.979332 2.918796 3.198824 2.833005 17 C 3.778592 4.180577 3.771505 3.504746 2.946630 18 O 4.533187 4.537347 3.712142 3.360115 3.334458 19 H 3.290631 2.648217 2.420088 3.516434 4.054375 20 H 2.634873 3.264390 3.621465 4.060078 3.514707 21 C 4.180811 3.782886 2.829326 2.948842 3.469166 22 O 5.162574 4.525896 3.367880 3.468397 4.315753 23 O 4.522448 5.165277 4.845409 4.364733 3.483947 6 7 8 9 10 6 C 0.000000 7 H 3.801473 0.000000 8 H 3.394565 2.517030 0.000000 9 H 2.172390 4.311332 2.509132 0.000000 10 H 3.303086 2.485530 4.313538 4.939740 0.000000 11 H 3.247956 2.598259 3.798807 4.473484 1.800736 12 H 2.154310 4.157600 4.929495 4.312657 2.291421 13 H 2.119605 4.225349 4.513004 3.821016 2.892933 14 H 1.102185 4.882508 4.308589 2.512873 4.181800 15 C 2.921660 2.554724 3.263895 3.774078 2.904141 16 C 2.171669 3.662693 3.759999 3.263548 3.428841 17 C 2.827545 4.461471 5.084652 4.485778 3.367805 18 O 3.700025 4.111206 5.409935 5.405356 2.793890 19 H 3.637382 2.494754 2.899901 3.908187 3.668390 20 H 2.423960 4.397398 3.872191 2.886832 4.445835 21 C 3.759902 2.956391 4.494527 5.090103 2.433742 22 O 4.826782 3.109762 5.123626 6.111445 2.694021 23 O 3.372338 5.606195 6.106229 5.110463 4.223351 11 12 13 14 15 11 H 0.000000 12 H 2.911594 0.000000 13 H 2.262026 1.799901 0.000000 14 H 4.205566 2.494941 2.589710 0.000000 15 C 3.889110 3.379292 4.274744 3.667637 0.000000 16 C 4.281931 2.877500 3.886519 2.562771 1.410449 17 C 4.592071 2.406587 3.962386 2.949455 2.330349 18 O 4.409681 2.726222 4.370626 4.093906 2.360602 19 H 4.437806 4.404014 5.083436 4.415742 1.092728 20 H 5.073304 3.654556 4.438315 2.508843 2.235058 21 C 3.978502 3.289305 4.555405 4.449337 1.489008 22 O 4.306031 4.131074 5.316819 5.587421 2.503736 23 O 5.369376 2.703579 4.299828 3.105775 3.539131 16 17 18 19 20 16 C 0.000000 17 C 1.487767 0.000000 18 O 2.360094 1.409841 0.000000 19 H 2.234934 3.344177 3.340377 0.000000 20 H 1.092449 2.247936 3.343677 2.695246 0.000000 21 C 2.330546 2.279923 1.409377 2.247766 3.348370 22 O 3.539295 3.407225 2.234235 2.931416 4.536001 23 O 2.502942 1.220510 2.234070 4.530484 2.930228 21 22 23 21 C 0.000000 22 O 1.220484 0.000000 23 O 3.406777 4.437892 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298769 0.726724 -0.653171 2 6 0 2.310891 -0.669812 -0.677181 3 6 0 1.383454 -1.348062 0.113699 4 6 0 0.985223 -0.776570 1.430882 5 6 0 0.952155 0.745179 1.448123 6 6 0 1.356738 1.362581 0.153784 7 1 0 1.234384 -2.433594 -0.005205 8 1 0 2.921115 -1.208758 -1.415934 9 1 0 2.901744 1.299917 -1.372096 10 1 0 -0.011708 -1.186758 1.747083 11 1 0 1.732660 -1.138543 2.191500 12 1 0 -0.070380 1.103912 1.746730 13 1 0 1.661213 1.121886 2.237551 14 1 0 1.188956 2.448212 0.063976 15 6 0 -0.287604 -0.699861 -1.102627 16 6 0 -0.296145 0.710540 -1.094801 17 6 0 -1.434524 1.134114 -0.235658 18 8 0 -2.076207 -0.012243 0.275967 19 1 0 0.067716 -1.335386 -1.917434 20 1 0 0.063553 1.359775 -1.896398 21 6 0 -1.416381 -1.145733 -0.239953 22 8 0 -1.867035 -2.229310 0.095236 23 8 0 -1.907348 2.208397 0.099003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197714 0.8807238 0.6753675 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 470.5432924090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.018817 0.001413 0.011682 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504011416485E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589078 0.000659768 0.000606178 2 6 0.000166746 -0.000209538 0.000048735 3 6 -0.000047140 -0.000282248 -0.000053842 4 6 -0.000164236 -0.000056553 0.000084811 5 6 -0.000288899 -0.000057251 0.000106948 6 6 0.000283507 -0.000005053 -0.000594288 7 1 0.000059393 0.000047828 0.000041298 8 1 -0.000009431 -0.000010083 0.000062802 9 1 0.000041985 -0.000035976 0.000037433 10 1 -0.000071126 0.000069513 -0.000344130 11 1 0.000061691 0.000035368 -0.000042084 12 1 0.000110424 -0.000067422 0.000000543 13 1 -0.000053750 0.000014252 0.000108339 14 1 0.000193718 -0.000032642 -0.000193397 15 6 0.000340106 0.000279308 -0.000107803 16 6 0.000116750 -0.000069935 0.000069717 17 6 0.000005837 0.000143800 -0.000006073 18 8 -0.000033084 0.000011759 -0.000177759 19 1 0.000017482 -0.000104605 0.000064495 20 1 -0.000205843 0.000031175 -0.000138222 21 6 -0.000036328 -0.000352446 0.000480727 22 8 0.000002172 -0.000002787 -0.000069000 23 8 0.000099103 -0.000006233 0.000014573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659768 RMS 0.000203882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000771570 RMS 0.000126672 Search for a saddle point. Step number 52 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 30 31 35 39 40 41 42 43 44 45 46 47 48 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22992 0.00226 0.00615 0.00928 0.01212 Eigenvalues --- 0.01402 0.01450 0.02005 0.02520 0.02591 Eigenvalues --- 0.03059 0.03398 0.03778 0.04257 0.04725 Eigenvalues --- 0.05281 0.05368 0.05852 0.06334 0.06931 Eigenvalues --- 0.07611 0.08242 0.08595 0.09367 0.10255 Eigenvalues --- 0.11221 0.11853 0.12456 0.14066 0.14507 Eigenvalues --- 0.15527 0.16003 0.18419 0.21757 0.22846 Eigenvalues --- 0.24540 0.26225 0.30222 0.31209 0.32091 Eigenvalues --- 0.32311 0.33372 0.33777 0.34218 0.34846 Eigenvalues --- 0.35710 0.36313 0.37200 0.37741 0.38675 Eigenvalues --- 0.39499 0.40048 0.45746 0.49485 0.50006 Eigenvalues --- 0.56403 0.63320 0.66788 0.79483 1.16869 Eigenvalues --- 1.19185 1.73536 3.37815 Eigenvectors required to have negative eigenvalues: A25 R16 R15 D41 D9 1 0.39084 -0.34674 0.22895 -0.21407 0.20833 D13 D14 R4 D45 D42 1 -0.20688 -0.20344 -0.18751 -0.18069 0.18011 RFO step: Lambda0=1.640890367D-06 Lambda=-4.23273931D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01281808 RMS(Int)= 0.00008513 Iteration 2 RMS(Cart)= 0.00013260 RMS(Int)= 0.00001670 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63956 -0.00039 0.00000 -0.00077 -0.00076 2.63881 R2 2.63406 0.00077 0.00000 0.00228 0.00229 2.63635 R3 2.07782 0.00002 0.00000 -0.00010 -0.00010 2.07773 R4 2.63592 0.00000 0.00000 -0.00115 -0.00115 2.63477 R5 2.07749 0.00004 0.00000 0.00046 0.00046 2.07795 R6 2.81573 0.00002 0.00000 -0.00008 -0.00009 2.81564 R7 2.08277 0.00003 0.00000 0.00022 0.00022 2.08298 R8 2.87655 -0.00013 0.00000 -0.00048 -0.00050 2.87605 R9 2.12299 0.00022 0.00000 0.00135 0.00135 2.12434 R10 2.12813 0.00003 0.00000 0.00001 0.00001 2.12814 R11 2.81575 -0.00025 0.00000 -0.00068 -0.00069 2.81506 R12 2.12410 0.00004 0.00000 0.00005 0.00005 2.12415 R13 2.12783 0.00001 0.00000 0.00038 0.00038 2.12821 R14 2.08283 0.00008 0.00000 0.00022 0.00022 2.08304 R15 5.48803 -0.00027 0.00000 -0.03413 -0.03413 5.45390 R16 2.66536 0.00002 0.00000 -0.00071 -0.00071 2.66465 R17 2.06496 -0.00003 0.00000 -0.00039 -0.00039 2.06456 R18 2.81382 -0.00032 0.00000 -0.00319 -0.00318 2.81064 R19 2.81147 0.00006 0.00000 0.00026 0.00026 2.81173 R20 2.06443 0.00005 0.00000 0.00028 0.00028 2.06471 R21 2.66421 -0.00009 0.00000 -0.00067 -0.00068 2.66354 R22 2.30643 0.00003 0.00000 0.00011 0.00011 2.30654 R23 2.66334 -0.00001 0.00000 0.00044 0.00044 2.66378 R24 2.30638 0.00002 0.00000 0.00022 0.00022 2.30660 A1 2.06225 -0.00009 0.00000 -0.00072 -0.00073 2.06152 A2 2.10042 0.00008 0.00000 0.00179 0.00180 2.10222 A3 2.10754 0.00002 0.00000 -0.00066 -0.00066 2.10688 A4 2.06081 -0.00004 0.00000 0.00080 0.00079 2.06160 A5 2.10193 -0.00001 0.00000 -0.00070 -0.00069 2.10125 A6 2.10796 0.00006 0.00000 0.00005 0.00006 2.10801 A7 2.08567 0.00016 0.00000 0.00418 0.00412 2.08979 A8 2.10328 -0.00006 0.00000 -0.00082 -0.00081 2.10247 A9 2.02304 -0.00012 0.00000 -0.00105 -0.00102 2.02201 A10 1.98149 -0.00007 0.00000 -0.00058 -0.00066 1.98084 A11 1.92404 0.00003 0.00000 -0.00071 -0.00068 1.92336 A12 1.87172 -0.00006 0.00000 0.00175 0.00177 1.87349 A13 1.92042 0.00005 0.00000 0.00037 0.00040 1.92081 A14 1.90508 0.00009 0.00000 -0.00008 -0.00006 1.90502 A15 1.85617 -0.00004 0.00000 -0.00073 -0.00075 1.85542 A16 1.98067 0.00002 0.00000 0.00117 0.00108 1.98175 A17 1.91966 0.00002 0.00000 0.00070 0.00072 1.92038 A18 1.90574 0.00000 0.00000 -0.00103 -0.00101 1.90473 A19 1.92361 -0.00004 0.00000 0.00033 0.00036 1.92397 A20 1.87487 0.00000 0.00000 -0.00180 -0.00178 1.87309 A21 1.85442 0.00000 0.00000 0.00051 0.00050 1.85492 A22 2.09137 -0.00002 0.00000 -0.00253 -0.00258 2.08880 A23 2.10022 0.00025 0.00000 0.00479 0.00480 2.10502 A24 2.02370 -0.00025 0.00000 -0.00327 -0.00324 2.02046 A25 1.31492 -0.00042 0.00000 0.01126 0.01126 1.32617 A26 1.73431 0.00005 0.00000 -0.00857 -0.00856 1.72575 A27 2.21841 0.00006 0.00000 0.00846 0.00845 2.22686 A28 0.99239 -0.00018 0.00000 -0.00254 -0.00253 0.98986 A29 2.19899 -0.00003 0.00000 -0.00161 -0.00162 2.19737 A30 1.86672 -0.00007 0.00000 0.00082 0.00080 1.86753 A31 2.09943 0.00009 0.00000 0.00303 0.00303 2.10246 A32 1.86767 -0.00001 0.00000 -0.00066 -0.00067 1.86700 A33 2.19964 -0.00006 0.00000 -0.00061 -0.00061 2.19903 A34 2.10188 0.00005 0.00000 0.00160 0.00160 2.10348 A35 1.90321 0.00001 0.00000 0.00020 0.00019 1.90340 A36 2.35372 0.00002 0.00000 -0.00018 -0.00017 2.35355 A37 2.02625 -0.00003 0.00000 -0.00002 -0.00002 2.02623 A38 1.88390 -0.00012 0.00000 -0.00066 -0.00067 1.88324 A39 1.90304 0.00019 0.00000 0.00046 0.00046 1.90349 A40 2.35305 -0.00003 0.00000 0.00103 0.00103 2.35407 A41 2.02710 -0.00016 0.00000 -0.00149 -0.00149 2.02561 D1 -0.00571 0.00004 0.00000 0.00545 0.00546 -0.00026 D2 2.96808 0.00004 0.00000 0.00649 0.00651 2.97459 D3 -2.97622 -0.00002 0.00000 0.00285 0.00283 -2.97339 D4 -0.00243 -0.00002 0.00000 0.00389 0.00389 0.00146 D5 0.59897 0.00002 0.00000 0.00041 0.00039 0.59936 D6 -2.94565 -0.00010 0.00000 -0.00322 -0.00325 -2.94890 D7 -2.71443 0.00008 0.00000 0.00327 0.00327 -2.71116 D8 0.02413 -0.00003 0.00000 -0.00036 -0.00037 0.02376 D9 -0.60243 -0.00008 0.00000 0.00354 0.00357 -0.59886 D10 2.95159 0.00002 0.00000 -0.00259 -0.00258 2.94901 D11 2.70756 -0.00007 0.00000 0.00257 0.00258 2.71015 D12 -0.02160 0.00003 0.00000 -0.00357 -0.00356 -0.02516 D13 0.59277 0.00007 0.00000 -0.02004 -0.02004 0.57273 D14 2.75646 0.00010 0.00000 -0.02052 -0.02053 2.73593 D15 -1.51301 0.00004 0.00000 -0.02079 -0.02078 -1.53380 D16 -2.94288 -0.00002 0.00000 -0.01420 -0.01419 -2.95707 D17 -0.77919 0.00002 0.00000 -0.01468 -0.01468 -0.79387 D18 1.23452 -0.00005 0.00000 -0.01494 -0.01493 1.21959 D19 -0.02453 0.00010 0.00000 0.02546 0.02546 0.00093 D20 2.13936 0.00008 0.00000 0.02729 0.02729 2.16664 D21 -2.11532 0.00009 0.00000 0.02771 0.02772 -2.08761 D22 -2.19018 0.00007 0.00000 0.02653 0.02653 -2.16364 D23 -0.02629 0.00005 0.00000 0.02836 0.02836 0.00207 D24 2.00221 0.00006 0.00000 0.02878 0.02879 2.03101 D25 2.06234 0.00004 0.00000 0.02725 0.02724 2.08958 D26 -2.05695 0.00002 0.00000 0.02908 0.02907 -2.02789 D27 -0.02845 0.00003 0.00000 0.02950 0.02950 0.00105 D28 -0.70693 -0.00020 0.00000 0.00351 0.00354 -0.70339 D29 1.49165 -0.00023 0.00000 0.00253 0.00250 1.49415 D30 -2.73042 -0.00013 0.00000 0.00221 0.00221 -2.72821 D31 -0.55682 -0.00006 0.00000 -0.01706 -0.01707 -0.57388 D32 2.97076 -0.00006 0.00000 -0.01539 -0.01540 2.95536 D33 -2.71855 -0.00007 0.00000 -0.01910 -0.01909 -2.73765 D34 0.80902 -0.00007 0.00000 -0.01743 -0.01743 0.79160 D35 1.55146 -0.00005 0.00000 -0.01888 -0.01889 1.53257 D36 -1.20415 -0.00005 0.00000 -0.01721 -0.01722 -1.22137 D37 -1.23230 -0.00020 0.00000 -0.01343 -0.01341 -1.24571 D38 1.39705 -0.00007 0.00000 -0.01832 -0.01834 1.37871 D39 -3.05090 -0.00008 0.00000 -0.01980 -0.01981 -3.07071 D40 -1.01994 0.00019 0.00000 0.01156 0.01157 -1.00837 D41 2.62200 0.00020 0.00000 0.01041 0.01042 2.63243 D42 2.62588 0.00002 0.00000 0.01218 0.01217 2.63805 D43 -0.01537 0.00003 0.00000 0.01103 0.01102 -0.00435 D44 -0.00652 0.00002 0.00000 0.00671 0.00670 0.00019 D45 -2.64776 0.00003 0.00000 0.00555 0.00555 -2.64221 D46 1.56880 0.00006 0.00000 -0.01463 -0.01463 1.55417 D47 -1.57431 0.00001 0.00000 -0.01700 -0.01701 -1.59132 D48 -0.00618 0.00000 0.00000 -0.00278 -0.00277 -0.00895 D49 3.13389 -0.00004 0.00000 -0.00515 -0.00515 3.12874 D50 -2.67342 0.00003 0.00000 -0.00630 -0.00631 -2.67972 D51 0.46665 -0.00001 0.00000 -0.00868 -0.00868 0.45797 D52 0.01719 -0.00003 0.00000 -0.00856 -0.00856 0.00864 D53 -3.12031 -0.00004 0.00000 -0.00851 -0.00851 -3.12882 D54 2.69209 -0.00008 0.00000 -0.00819 -0.00819 2.68390 D55 -0.44541 -0.00008 0.00000 -0.00815 -0.00815 -0.45356 D56 -0.02104 0.00003 0.00000 0.00681 0.00681 -0.01423 D57 3.11732 0.00004 0.00000 0.00677 0.00677 3.12410 D58 0.01696 -0.00002 0.00000 -0.00260 -0.00261 0.01435 D59 -3.12343 0.00002 0.00000 -0.00073 -0.00073 -3.12417 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.051173 0.001800 NO RMS Displacement 0.012781 0.001200 NO Predicted change in Energy=-2.066104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349948 -0.855859 2.332662 2 6 0 -0.563520 0.519909 2.440220 3 6 0 0.023966 1.352522 1.488604 4 6 0 1.355415 1.000627 0.919887 5 6 0 1.588150 -0.498868 0.803031 6 6 0 0.438789 -1.318356 1.278963 7 1 0 -0.260409 2.415534 1.424362 8 1 0 -1.300160 0.914325 3.155008 9 1 0 -0.916829 -1.558453 2.960259 10 1 0 1.491285 1.491088 -0.082464 11 1 0 2.137812 1.444198 1.597635 12 1 0 1.843976 -0.767219 -0.258117 13 1 0 2.482931 -0.783117 1.425037 14 1 0 0.488264 -2.394451 1.045222 15 6 0 -1.259427 0.617722 -0.098758 16 6 0 -1.045901 -0.771919 -0.206495 17 6 0 -0.251537 -0.994555 -1.444748 18 8 0 0.010024 0.249439 -2.053607 19 1 0 -2.114368 1.099142 0.381773 20 1 0 -1.703831 -1.554471 0.178874 21 6 0 -0.597312 1.251552 -1.270081 22 8 0 -0.477969 2.396172 -1.676854 23 8 0 0.194690 -1.976395 -2.016284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396396 0.000000 3 C 2.393574 1.394259 0.000000 4 C 2.889764 2.494958 1.489975 0.000000 5 C 2.494682 2.889287 2.518794 1.521941 0.000000 6 C 1.395095 2.394234 2.711018 2.519289 1.489665 7 H 3.396328 2.171920 1.102266 2.206206 3.506702 8 H 2.170876 1.099601 2.173069 3.472073 3.983872 9 H 1.099486 2.171373 3.394797 3.984357 3.471495 10 H 3.838116 3.395489 2.154177 1.124153 2.180231 11 H 3.466912 2.976820 2.118640 1.126162 2.170029 12 H 3.396071 3.838458 3.294962 2.179831 1.124053 13 H 2.975614 3.465449 3.257530 2.169841 1.126198 14 H 2.174251 3.397906 3.801574 3.506310 2.204913 15 C 2.985029 2.634437 2.169504 2.832252 3.188838 16 C 2.634144 2.984394 2.920826 3.190136 2.834064 17 C 3.781237 4.181377 3.766859 3.486337 2.946636 18 O 4.537689 4.538346 3.710020 3.349034 3.348257 19 H 3.277373 2.641560 2.421104 3.512643 4.054593 20 H 2.638155 3.273690 3.626470 4.054209 3.512977 21 C 4.181163 3.781900 2.829580 2.944837 3.483964 22 O 5.164137 4.525260 3.370648 3.471585 4.335888 23 O 4.523888 5.163995 4.836846 4.339475 3.474673 6 7 8 9 10 6 C 0.000000 7 H 3.801572 0.000000 8 H 3.395342 2.515919 0.000000 9 H 2.173040 4.310736 2.509881 0.000000 10 H 3.294572 2.488686 4.313472 4.935269 0.000000 11 H 3.258824 2.593257 3.811276 4.494829 1.800813 12 H 2.154279 4.170023 4.935848 4.313472 2.292422 13 H 2.118097 4.213939 4.492870 3.810042 2.903089 14 H 1.102299 4.882644 4.312499 2.518044 4.168349 15 C 2.920693 2.559308 3.267510 3.769708 2.886079 16 C 2.170134 3.665590 3.769319 3.265521 3.402043 17 C 2.828427 4.456521 5.089321 4.490511 3.327412 18 O 3.707808 4.106260 5.411869 5.409842 2.760658 19 H 3.628753 2.501408 2.896191 3.891722 3.656483 20 H 2.420075 4.404049 3.887837 2.890587 4.421820 21 C 3.765044 2.954383 4.493231 5.088614 2.414549 22 O 4.834771 3.108898 5.120426 6.110194 2.690579 23 O 3.369162 5.597696 6.110082 5.116261 4.176632 11 12 13 14 15 11 H 0.000000 12 H 2.901813 0.000000 13 H 2.260493 1.800423 0.000000 14 H 4.214426 2.486871 2.592171 0.000000 15 C 3.886134 3.402142 4.276627 3.665555 0.000000 16 C 4.278093 2.890342 3.887759 2.559896 1.410072 17 C 4.573029 2.418874 3.969595 2.950757 2.329586 18 O 4.391640 2.760573 4.391174 4.101415 2.359783 19 H 4.436036 4.422810 5.076066 4.406705 1.092520 20 H 5.075738 3.660282 4.435863 2.502280 2.234501 21 C 3.967594 3.325567 4.570714 4.453362 1.487325 22 O 4.297771 4.172683 5.338214 5.594047 2.502788 23 O 5.341965 2.696925 4.301470 3.103832 3.538475 16 17 18 19 20 16 C 0.000000 17 C 1.487902 0.000000 18 O 2.360079 1.409483 0.000000 19 H 2.233506 3.345129 3.341574 0.000000 20 H 1.092597 2.249180 3.342957 2.692837 0.000000 21 C 2.329567 2.279268 1.409611 2.247957 3.346284 22 O 3.538545 3.406196 2.233505 2.932240 4.533656 23 O 2.503031 1.220566 2.233793 4.532257 2.932766 21 22 23 21 C 0.000000 22 O 1.220599 0.000000 23 O 3.406425 4.437006 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305675 0.700900 -0.663435 2 6 0 2.307054 -0.695493 -0.665544 3 6 0 1.372684 -1.354785 0.132105 4 6 0 0.967158 -0.763015 1.438009 5 6 0 0.966022 0.758924 1.440229 6 6 0 1.369201 1.356227 0.136474 7 1 0 1.215113 -2.440638 0.026823 8 1 0 2.916575 -1.250104 -1.393565 9 1 0 2.912624 1.259771 -1.390172 10 1 0 -0.043599 -1.149703 1.742249 11 1 0 1.694124 -1.133029 2.214444 12 1 0 -0.044749 1.142712 1.747708 13 1 0 1.693347 1.127462 2.217082 14 1 0 1.207422 2.441991 0.036430 15 6 0 -0.291545 -0.704644 -1.098507 16 6 0 -0.292268 0.705427 -1.098622 17 6 0 -1.425906 1.139226 -0.238078 18 8 0 -2.078628 -0.000907 0.272502 19 1 0 0.067898 -1.345150 -1.907304 20 1 0 0.069619 1.347686 -1.905040 21 6 0 -1.424279 -1.140042 -0.238578 22 8 0 -1.885074 -2.219134 0.097712 23 8 0 -1.887692 2.217872 0.098164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203819 0.8806663 0.6753182 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 470.5647517542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003582 0.000295 0.003660 Ang= 0.59 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) = -0.504155471798E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474133 -0.000680231 -0.000509435 2 6 0.000020105 0.000027875 0.000333129 3 6 0.000169379 0.000191226 -0.000289021 4 6 -0.000226069 0.000101155 0.000067193 5 6 0.000155986 0.000014274 -0.000040774 6 6 -0.000293861 0.000345936 0.000309296 7 1 0.000038040 0.000018487 0.000012739 8 1 0.000008460 -0.000007417 -0.000087135 9 1 -0.000012276 0.000050470 0.000023311 10 1 0.000072326 -0.000055258 0.000086256 11 1 -0.000038299 0.000023867 -0.000021127 12 1 -0.000029361 0.000012524 -0.000008416 13 1 -0.000004215 -0.000033590 0.000000507 14 1 -0.000159385 0.000021959 0.000202311 15 6 -0.000401708 -0.000090401 0.000596567 16 6 0.000201625 -0.000199889 0.000361293 17 6 -0.000042322 -0.000320186 -0.000244106 18 8 0.000163953 -0.000019209 -0.000001666 19 1 -0.000114091 0.000110576 -0.000057248 20 1 -0.000119578 0.000013179 -0.000260205 21 6 0.000107057 0.000479630 -0.000581941 22 8 -0.000009773 0.000012333 0.000072768 23 8 0.000039873 -0.000017312 0.000035704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680231 RMS 0.000219657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001000991 RMS 0.000153843 Search for a saddle point. Step number 53 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 25 29 30 35 38 39 40 41 42 43 44 45 46 47 48 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23277 0.00204 0.00498 0.00951 0.01168 Eigenvalues --- 0.01353 0.01698 0.02134 0.02599 0.02665 Eigenvalues --- 0.03229 0.03424 0.03903 0.04230 0.04560 Eigenvalues --- 0.05173 0.05330 0.05853 0.06337 0.07048 Eigenvalues --- 0.07693 0.08252 0.08590 0.09395 0.10147 Eigenvalues --- 0.11222 0.11660 0.12499 0.13521 0.14500 Eigenvalues --- 0.15509 0.16000 0.18472 0.21665 0.22359 Eigenvalues --- 0.24586 0.25729 0.30237 0.31252 0.32080 Eigenvalues --- 0.32298 0.33335 0.33782 0.34218 0.34791 Eigenvalues --- 0.35679 0.36316 0.37215 0.37755 0.38651 Eigenvalues --- 0.39491 0.40061 0.45795 0.49301 0.49710 Eigenvalues --- 0.56411 0.63018 0.65136 0.77071 1.16872 Eigenvalues --- 1.19118 1.73490 3.35054 Eigenvectors required to have negative eigenvalues: A25 R16 R15 D13 D9 1 0.38682 -0.35090 0.26899 -0.21092 0.20762 D14 D41 D11 R4 R2 1 -0.19807 -0.19439 0.19068 -0.18829 -0.17591 RFO step: Lambda0=2.492935903D-07 Lambda=-8.76412043D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153425 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63881 0.00022 0.00000 0.00062 0.00062 2.63943 R2 2.63635 -0.00071 0.00000 -0.00155 -0.00155 2.63480 R3 2.07773 -0.00001 0.00000 0.00001 0.00001 2.07774 R4 2.63477 0.00022 0.00000 0.00032 0.00032 2.63509 R5 2.07795 -0.00006 0.00000 -0.00022 -0.00022 2.07773 R6 2.81564 -0.00026 0.00000 -0.00003 -0.00003 2.81562 R7 2.08298 0.00001 0.00000 -0.00005 -0.00005 2.08293 R8 2.87605 0.00007 0.00000 0.00032 0.00032 2.87637 R9 2.12434 -0.00006 0.00000 -0.00031 -0.00031 2.12403 R10 2.12814 -0.00003 0.00000 -0.00003 -0.00003 2.12811 R11 2.81506 0.00007 0.00000 0.00019 0.00019 2.81525 R12 2.12415 0.00000 0.00000 -0.00007 -0.00007 2.12408 R13 2.12821 0.00001 0.00000 -0.00006 -0.00006 2.12814 R14 2.08304 -0.00007 0.00000 -0.00006 -0.00006 2.08298 R15 5.45390 0.00018 0.00000 0.00502 0.00502 5.45892 R16 2.66465 0.00032 0.00000 0.00000 0.00000 2.66465 R17 2.06456 0.00011 0.00000 0.00009 0.00009 2.06465 R18 2.81064 0.00060 0.00000 0.00187 0.00187 2.81250 R19 2.81173 0.00022 0.00000 0.00048 0.00048 2.81221 R20 2.06471 -0.00003 0.00000 -0.00001 -0.00001 2.06470 R21 2.66354 0.00021 0.00000 0.00031 0.00031 2.66384 R22 2.30654 0.00001 0.00000 -0.00006 -0.00006 2.30648 R23 2.66378 0.00023 0.00000 0.00012 0.00012 2.66390 R24 2.30660 -0.00001 0.00000 -0.00012 -0.00012 2.30647 A1 2.06152 0.00002 0.00000 0.00003 0.00003 2.06155 A2 2.10222 -0.00007 0.00000 -0.00096 -0.00096 2.10126 A3 2.10688 0.00005 0.00000 0.00083 0.00083 2.10771 A4 2.06160 0.00002 0.00000 0.00003 0.00003 2.06163 A5 2.10125 0.00001 0.00000 -0.00006 -0.00006 2.10118 A6 2.10801 -0.00004 0.00000 -0.00010 -0.00010 2.10791 A7 2.08979 -0.00016 0.00000 -0.00071 -0.00071 2.08908 A8 2.10247 0.00010 0.00000 0.00059 0.00059 2.10306 A9 2.02201 0.00004 0.00000 0.00019 0.00019 2.02220 A10 1.98084 0.00004 0.00000 0.00045 0.00045 1.98128 A11 1.92336 0.00013 0.00000 0.00065 0.00065 1.92400 A12 1.87349 -0.00005 0.00000 -0.00054 -0.00054 1.87295 A13 1.92081 -0.00004 0.00000 -0.00064 -0.00064 1.92017 A14 1.90502 0.00001 0.00000 -0.00001 -0.00001 1.90502 A15 1.85542 -0.00009 0.00000 0.00007 0.00007 1.85549 A16 1.98175 -0.00001 0.00000 -0.00053 -0.00053 1.98122 A17 1.92038 -0.00004 0.00000 -0.00006 -0.00006 1.92031 A18 1.90473 0.00006 0.00000 0.00039 0.00039 1.90513 A19 1.92397 0.00007 0.00000 0.00013 0.00013 1.92410 A20 1.87309 -0.00009 0.00000 -0.00013 -0.00013 1.87296 A21 1.85492 0.00001 0.00000 0.00025 0.00025 1.85517 A22 2.08880 0.00004 0.00000 0.00014 0.00014 2.08894 A23 2.10502 -0.00028 0.00000 -0.00231 -0.00231 2.10270 A24 2.02046 0.00021 0.00000 0.00179 0.00179 2.02225 A25 1.32617 0.00100 0.00000 -0.00039 -0.00039 1.32579 A26 1.72575 0.00001 0.00000 -0.00196 -0.00196 1.72379 A27 2.22686 0.00002 0.00000 0.00102 0.00102 2.22789 A28 0.98986 -0.00012 0.00000 -0.00051 -0.00051 0.98935 A29 2.19737 0.00008 0.00000 0.00159 0.00159 2.19896 A30 1.86753 -0.00009 0.00000 -0.00035 -0.00035 1.86717 A31 2.10246 -0.00002 0.00000 -0.00110 -0.00110 2.10136 A32 1.86700 0.00009 0.00000 0.00043 0.00043 1.86744 A33 2.19903 -0.00002 0.00000 -0.00056 -0.00056 2.19847 A34 2.10348 -0.00011 0.00000 -0.00160 -0.00160 2.10188 A35 1.90340 -0.00004 0.00000 -0.00018 -0.00018 1.90322 A36 2.35355 0.00000 0.00000 0.00005 0.00005 2.35360 A37 2.02623 0.00004 0.00000 0.00014 0.00014 2.02637 A38 1.88324 0.00013 0.00000 0.00035 0.00035 1.88359 A39 1.90349 -0.00010 0.00000 -0.00026 -0.00026 1.90323 A40 2.35407 -0.00003 0.00000 -0.00046 -0.00046 2.35362 A41 2.02561 0.00013 0.00000 0.00072 0.00072 2.02633 D1 -0.00026 0.00004 0.00000 -0.00032 -0.00032 -0.00058 D2 2.97459 -0.00003 0.00000 -0.00124 -0.00124 2.97336 D3 -2.97339 0.00004 0.00000 0.00026 0.00026 -2.97313 D4 0.00146 -0.00002 0.00000 -0.00066 -0.00066 0.00081 D5 0.59936 0.00004 0.00000 0.00103 0.00103 0.60038 D6 -2.94890 0.00002 0.00000 0.00038 0.00038 -2.94852 D7 -2.71116 0.00002 0.00000 0.00026 0.00026 -2.71090 D8 0.02376 0.00000 0.00000 -0.00038 -0.00038 0.02338 D9 -0.59886 -0.00006 0.00000 -0.00006 -0.00006 -0.59893 D10 2.94901 -0.00001 0.00000 -0.00028 -0.00028 2.94873 D11 2.71015 0.00000 0.00000 0.00085 0.00085 2.71100 D12 -0.02516 0.00005 0.00000 0.00064 0.00064 -0.02453 D13 0.57273 -0.00001 0.00000 0.00016 0.00016 0.57290 D14 2.73593 0.00006 0.00000 0.00014 0.00014 2.73607 D15 -1.53380 -0.00001 0.00000 0.00027 0.00027 -1.53353 D16 -2.95707 -0.00004 0.00000 0.00047 0.00047 -2.95659 D17 -0.79387 0.00003 0.00000 0.00045 0.00045 -0.79342 D18 1.21959 -0.00004 0.00000 0.00058 0.00058 1.22017 D19 0.00093 -0.00004 0.00000 -0.00003 -0.00003 0.00091 D20 2.16664 0.00002 0.00000 -0.00029 -0.00029 2.16636 D21 -2.08761 0.00004 0.00000 0.00021 0.00021 -2.08740 D22 -2.16364 -0.00020 0.00000 -0.00071 -0.00071 -2.16435 D23 0.00207 -0.00014 0.00000 -0.00097 -0.00097 0.00110 D24 2.03101 -0.00012 0.00000 -0.00048 -0.00048 2.03053 D25 2.08958 -0.00007 0.00000 -0.00043 -0.00043 2.08916 D26 -2.02789 -0.00002 0.00000 -0.00069 -0.00069 -2.02858 D27 0.00105 0.00000 0.00000 -0.00019 -0.00019 0.00085 D28 -0.70339 -0.00010 0.00000 0.00002 0.00002 -0.70336 D29 1.49415 0.00001 0.00000 0.00059 0.00059 1.49475 D30 -2.72821 -0.00005 0.00000 0.00029 0.00029 -2.72792 D31 -0.57388 -0.00010 0.00000 -0.00083 -0.00083 -0.57471 D32 2.95536 0.00003 0.00000 0.00070 0.00070 2.95606 D33 -2.73765 -0.00009 0.00000 -0.00046 -0.00046 -2.73810 D34 0.79160 0.00003 0.00000 0.00107 0.00107 0.79267 D35 1.53257 -0.00009 0.00000 -0.00075 -0.00075 1.53182 D36 -1.22137 0.00004 0.00000 0.00078 0.00078 -1.22060 D37 -1.24571 -0.00012 0.00000 -0.00096 -0.00096 -1.24667 D38 1.37871 0.00011 0.00000 0.00050 0.00050 1.37921 D39 -3.07071 -0.00001 0.00000 -0.00179 -0.00179 -3.07250 D40 -1.00837 0.00013 0.00000 0.00089 0.00089 -1.00748 D41 2.63243 0.00022 0.00000 0.00480 0.00480 2.63723 D42 2.63805 -0.00007 0.00000 -0.00033 -0.00033 2.63772 D43 -0.00435 0.00002 0.00000 0.00359 0.00359 -0.00075 D44 0.00019 0.00000 0.00000 -0.00016 -0.00016 0.00003 D45 -2.64221 0.00010 0.00000 0.00376 0.00376 -2.63845 D46 1.55417 -0.00001 0.00000 -0.00251 -0.00251 1.55166 D47 -1.59132 0.00004 0.00000 -0.00121 -0.00121 -1.59253 D48 -0.00895 -0.00004 0.00000 -0.00017 -0.00017 -0.00912 D49 3.12874 0.00000 0.00000 0.00113 0.00113 3.12987 D50 -2.67972 -0.00001 0.00000 -0.00093 -0.00093 -2.68065 D51 0.45797 0.00004 0.00000 0.00037 0.00037 0.45834 D52 0.00864 0.00004 0.00000 0.00044 0.00043 0.00907 D53 -3.12882 -0.00002 0.00000 -0.00128 -0.00128 -3.13010 D54 2.68390 -0.00002 0.00000 -0.00291 -0.00291 2.68099 D55 -0.45356 -0.00008 0.00000 -0.00462 -0.00462 -0.45818 D56 -0.01423 -0.00007 0.00000 -0.00054 -0.00054 -0.01478 D57 3.12410 -0.00002 0.00000 0.00081 0.00081 3.12490 D58 0.01435 0.00007 0.00000 0.00044 0.00044 0.01480 D59 -3.12417 0.00003 0.00000 -0.00058 -0.00058 -3.12475 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.007012 0.001800 NO RMS Displacement 0.001535 0.001200 NO Predicted change in Energy=-4.257372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348713 -0.855882 2.333066 2 6 0 -0.562416 0.520207 2.440517 3 6 0 0.024452 1.352835 1.488283 4 6 0 1.355645 1.000182 0.919470 5 6 0 1.588379 -0.499502 0.802854 6 6 0 0.438637 -1.318290 1.279378 7 1 0 -0.259865 2.415794 1.423375 8 1 0 -1.299214 0.914527 3.155016 9 1 0 -0.915818 -1.557629 2.961421 10 1 0 1.492178 1.489830 -0.083004 11 1 0 2.137896 1.443804 1.597328 12 1 0 1.843717 -0.768026 -0.258328 13 1 0 2.483056 -0.784082 1.424800 14 1 0 0.486135 -2.394861 1.047571 15 6 0 -1.261560 0.617197 -0.098634 16 6 0 -1.046116 -0.772122 -0.206676 17 6 0 -0.250430 -0.993969 -1.444530 18 8 0 0.010621 0.250598 -2.052809 19 1 0 -2.117003 1.098906 0.380819 20 1 0 -1.705384 -1.555273 0.175163 21 6 0 -0.598653 1.252260 -1.270097 22 8 0 -0.479709 2.397259 -1.675720 23 8 0 0.198252 -1.975197 -2.015131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396724 0.000000 3 C 2.394023 1.394429 0.000000 4 C 2.889301 2.494577 1.489962 0.000000 5 C 2.494169 2.889233 2.519292 1.522109 0.000000 6 C 1.394274 2.393830 2.711107 2.519077 1.489764 7 H 3.396954 2.172409 1.102238 2.206297 3.507136 8 H 2.171037 1.099485 2.173063 3.471783 3.983759 9 H 1.099494 2.171091 3.394856 3.983905 3.471317 10 H 3.837790 3.395538 2.154513 1.123989 2.179780 11 H 3.465991 2.975851 2.118210 1.126148 2.170161 12 H 3.395554 3.838331 3.295212 2.179904 1.124015 13 H 2.974730 3.465221 3.258095 2.170256 1.126165 14 H 2.172078 3.396672 3.801658 3.506961 2.206176 15 C 2.986037 2.635431 2.171013 2.834251 3.190902 16 C 2.635085 2.985249 2.921377 3.190254 2.834438 17 C 3.781396 4.181346 3.766224 3.484912 2.945582 18 O 4.537545 4.537735 3.708699 3.347449 3.347654 19 H 3.280139 2.644614 2.424209 3.515562 4.057448 20 H 2.643151 3.278082 3.629561 4.056383 3.515328 21 C 4.182047 3.782310 2.829670 2.945680 3.485528 22 O 5.164344 4.524773 3.369854 3.472083 4.337228 23 O 4.523146 5.163183 4.835279 4.336396 3.471480 6 7 8 9 10 6 C 0.000000 7 H 3.801581 0.000000 8 H 3.394645 2.516471 0.000000 9 H 2.172809 4.310910 2.509188 0.000000 10 H 3.294172 2.489225 4.313654 4.934974 0.000000 11 H 3.258488 2.593122 3.810545 4.493831 1.800719 12 H 2.154432 4.170118 4.935576 4.313385 2.291774 13 H 2.118060 4.214596 4.492715 3.809452 2.902755 14 H 1.102268 4.882637 4.310550 2.515800 4.169069 15 C 2.921591 2.560245 3.267424 3.770059 2.888737 16 C 2.170517 3.665796 3.769591 3.266625 3.402154 17 C 2.828369 4.455497 5.089020 4.491420 3.325611 18 O 3.707840 4.104277 5.410906 5.410220 2.758774 19 H 3.630639 2.504013 2.898093 3.893524 3.659800 20 H 2.423278 4.406465 3.891582 2.895972 4.423087 21 C 3.766101 2.953536 4.492935 5.089382 2.416030 22 O 4.835418 3.106938 5.119188 6.110189 2.692305 23 O 3.367952 5.595891 6.109282 5.116795 4.172981 11 12 13 14 15 11 H 0.000000 12 H 2.902102 0.000000 13 H 2.261057 1.800536 0.000000 14 H 4.214961 2.488974 2.593184 0.000000 15 C 3.887914 3.403981 4.278619 3.666158 0.000000 16 C 4.278165 2.890297 3.888047 2.560119 1.410069 17 C 4.571624 2.417349 3.968508 2.952218 2.330166 18 O 4.390051 2.760072 4.390588 4.103282 2.360432 19 H 4.438808 4.425070 5.078985 4.407640 1.092567 20 H 5.078171 3.661119 4.438396 2.503750 2.234182 21 C 3.968314 3.327221 4.572318 4.455316 1.488313 22 O 4.298113 4.174487 5.339675 5.595854 2.503420 23 O 5.338694 2.692801 4.297931 3.104696 3.539000 16 17 18 19 20 16 C 0.000000 17 C 1.488158 0.000000 18 O 2.360266 1.409645 0.000000 19 H 2.234434 3.346061 3.341999 0.000000 20 H 1.092594 2.248413 3.342111 2.693768 0.000000 21 C 2.330066 2.279744 1.409674 2.248206 3.346023 22 O 3.538910 3.406824 2.234004 2.931861 4.533272 23 O 2.503268 1.220537 2.234008 4.533332 2.932159 21 22 23 21 C 0.000000 22 O 1.220533 0.000000 23 O 3.406849 4.437703 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306716 0.697818 -0.663532 2 6 0 2.306376 -0.698906 -0.663817 3 6 0 1.370616 -1.356119 0.134217 4 6 0 0.965742 -0.761407 1.438970 5 6 0 0.966579 0.760702 1.439075 6 6 0 1.370881 1.354988 0.134176 7 1 0 1.211160 -2.441822 0.030523 8 1 0 2.914940 -1.255100 -1.391254 9 1 0 2.914943 1.254088 -1.391206 10 1 0 -0.045443 -1.145625 1.744309 11 1 0 1.692413 -1.131272 2.215731 12 1 0 -0.043818 1.146148 1.745570 13 1 0 1.694303 1.129784 2.215248 14 1 0 1.212072 2.440814 0.030469 15 6 0 -0.292708 -0.705373 -1.099955 16 6 0 -0.291958 0.704696 -1.100017 17 6 0 -1.424582 1.140338 -0.238626 18 8 0 -2.078085 0.000949 0.273062 19 1 0 0.064836 -1.347658 -1.908246 20 1 0 0.067015 1.346109 -1.908404 21 6 0 -1.426029 -1.139405 -0.238402 22 8 0 -1.886954 -2.218041 0.098931 23 8 0 -1.883988 2.219661 0.098597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199741 0.8807755 0.6753729 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 470.5472608481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000479 -0.000020 0.000516 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) = -0.504195287697E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 -0.000074841 -0.000063023 -0.000013518 2 6 0.000109393 0.000214649 -0.000033455 3 6 0.000042275 -0.000141663 0.000014771 4 6 -0.000162964 -0.000005975 0.000068548 5 6 -0.000045968 0.000012061 -0.000026933 6 6 0.000101652 -0.000055607 0.000033761 7 1 0.000018700 -0.000012448 0.000022683 8 1 -0.000016991 0.000012345 -0.000024133 9 1 -0.000001876 0.000002824 0.000011863 10 1 0.000022508 0.000026913 0.000009893 11 1 -0.000003002 0.000019888 -0.000020012 12 1 -0.000000880 0.000002591 -0.000001056 13 1 -0.000000296 -0.000003399 -0.000008165 14 1 0.000016317 0.000012444 -0.000011276 15 6 0.000048149 -0.000029272 -0.000129635 16 6 -0.000083006 0.000044486 0.000008973 17 6 0.000008676 0.000037500 0.000007148 18 8 0.000028277 0.000017702 0.000036387 19 1 0.000028750 -0.000001343 0.000037943 20 1 0.000017034 -0.000014266 -0.000022402 21 6 -0.000007795 -0.000065219 0.000056795 22 8 -0.000020012 -0.000023035 -0.000004848 23 8 -0.000024098 0.000011849 -0.000013333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214649 RMS 0.000052523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166113 RMS 0.000035744 Search for a saddle point. Step number 54 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 25 29 30 35 38 39 40 41 42 43 44 45 46 47 48 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23783 0.00207 0.00532 0.00943 0.01196 Eigenvalues --- 0.01412 0.01734 0.02174 0.02503 0.02678 Eigenvalues --- 0.03303 0.03516 0.04133 0.04209 0.04545 Eigenvalues --- 0.05260 0.05375 0.05923 0.06430 0.07133 Eigenvalues --- 0.07773 0.08287 0.08575 0.09332 0.10014 Eigenvalues --- 0.11226 0.11611 0.12547 0.13327 0.14445 Eigenvalues --- 0.15508 0.16034 0.18600 0.21695 0.22174 Eigenvalues --- 0.24637 0.25521 0.30277 0.31305 0.32069 Eigenvalues --- 0.32296 0.33318 0.33787 0.34215 0.34839 Eigenvalues --- 0.35646 0.36320 0.37262 0.37801 0.38638 Eigenvalues --- 0.39447 0.40097 0.45872 0.49041 0.50017 Eigenvalues --- 0.56586 0.62887 0.64622 0.76606 1.16880 Eigenvalues --- 1.19102 1.73348 3.33612 Eigenvectors required to have negative eigenvalues: A25 R16 R15 D13 D9 1 0.39057 -0.35180 0.26804 -0.21457 0.20767 D14 D11 R4 D41 R2 1 -0.20116 0.19152 -0.18644 -0.18574 -0.18175 RFO step: Lambda0=2.583336903D-08 Lambda=-6.13975257D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086683 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63943 0.00009 0.00000 0.00020 0.00020 2.63963 R2 2.63480 0.00006 0.00000 0.00025 0.00025 2.63505 R3 2.07774 0.00001 0.00000 -0.00001 -0.00001 2.07773 R4 2.63509 -0.00016 0.00000 -0.00035 -0.00035 2.63474 R5 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R6 2.81562 -0.00014 0.00000 -0.00023 -0.00023 2.81539 R7 2.08293 -0.00002 0.00000 -0.00002 -0.00002 2.08291 R8 2.87637 0.00000 0.00000 -0.00003 -0.00003 2.87634 R9 2.12403 0.00002 0.00000 0.00011 0.00011 2.12414 R10 2.12811 -0.00001 0.00000 0.00000 0.00000 2.12812 R11 2.81525 -0.00003 0.00000 -0.00001 -0.00001 2.81524 R12 2.12408 0.00000 0.00000 -0.00001 -0.00001 2.12407 R13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R14 2.08298 -0.00001 0.00000 -0.00005 -0.00005 2.08294 R15 5.45892 0.00001 0.00000 0.00231 0.00231 5.46123 R16 2.66465 -0.00005 0.00000 -0.00005 -0.00005 2.66459 R17 2.06465 -0.00001 0.00000 -0.00004 -0.00004 2.06461 R18 2.81250 -0.00008 0.00000 -0.00054 -0.00053 2.81197 R19 2.81221 0.00000 0.00000 0.00008 0.00008 2.81229 R20 2.06470 -0.00001 0.00000 -0.00001 -0.00001 2.06469 R21 2.66384 -0.00004 0.00000 -0.00009 -0.00009 2.66375 R22 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R23 2.66390 -0.00005 0.00000 -0.00006 -0.00006 2.66384 R24 2.30647 -0.00002 0.00000 0.00001 0.00001 2.30648 A1 2.06155 -0.00003 0.00000 0.00000 0.00000 2.06155 A2 2.10126 0.00001 0.00000 0.00003 0.00003 2.10129 A3 2.10771 0.00002 0.00000 0.00002 0.00002 2.10773 A4 2.06163 0.00001 0.00000 -0.00016 -0.00016 2.06147 A5 2.10118 0.00001 0.00000 0.00008 0.00008 2.10126 A6 2.10791 -0.00002 0.00000 -0.00008 -0.00008 2.10783 A7 2.08908 0.00004 0.00000 0.00013 0.00013 2.08921 A8 2.10306 -0.00003 0.00000 -0.00001 -0.00001 2.10305 A9 2.02220 -0.00002 0.00000 -0.00013 -0.00013 2.02207 A10 1.98128 0.00002 0.00000 -0.00001 -0.00001 1.98127 A11 1.92400 -0.00001 0.00000 0.00023 0.00023 1.92423 A12 1.87295 -0.00002 0.00000 -0.00002 -0.00002 1.87293 A13 1.92017 0.00004 0.00000 -0.00016 -0.00016 1.92001 A14 1.90502 0.00000 0.00000 0.00005 0.00005 1.90506 A15 1.85549 -0.00004 0.00000 -0.00009 -0.00009 1.85541 A16 1.98122 0.00000 0.00000 -0.00002 -0.00002 1.98120 A17 1.92031 0.00001 0.00000 0.00001 0.00001 1.92032 A18 1.90513 -0.00001 0.00000 0.00001 0.00001 1.90514 A19 1.92410 0.00001 0.00000 0.00012 0.00012 1.92422 A20 1.87296 0.00000 0.00000 -0.00004 -0.00004 1.87292 A21 1.85517 0.00000 0.00000 -0.00008 -0.00008 1.85509 A22 2.08894 -0.00002 0.00000 0.00004 0.00004 2.08899 A23 2.10270 0.00003 0.00000 -0.00008 -0.00008 2.10263 A24 2.02225 0.00000 0.00000 -0.00019 -0.00019 2.02206 A25 1.32579 0.00017 0.00000 -0.00058 -0.00058 1.32521 A26 1.72379 0.00005 0.00000 -0.00058 -0.00058 1.72322 A27 2.22789 -0.00003 0.00000 0.00020 0.00020 2.22808 A28 0.98935 -0.00004 0.00000 -0.00030 -0.00030 0.98906 A29 2.19896 -0.00001 0.00000 -0.00029 -0.00029 2.19867 A30 1.86717 0.00001 0.00000 0.00026 0.00026 1.86744 A31 2.10136 0.00000 0.00000 0.00069 0.00069 2.10204 A32 1.86744 -0.00003 0.00000 -0.00030 -0.00030 1.86714 A33 2.19847 0.00003 0.00000 0.00019 0.00019 2.19866 A34 2.10188 0.00000 0.00000 -0.00043 -0.00044 2.10144 A35 1.90322 0.00001 0.00000 0.00011 0.00011 1.90332 A36 2.35360 0.00000 0.00000 -0.00006 -0.00006 2.35354 A37 2.02637 -0.00001 0.00000 -0.00005 -0.00005 2.02632 A38 1.88359 -0.00003 0.00000 -0.00010 -0.00010 1.88349 A39 1.90323 0.00003 0.00000 0.00002 0.00002 1.90326 A40 2.35362 -0.00001 0.00000 0.00008 0.00008 2.35370 A41 2.02633 -0.00002 0.00000 -0.00010 -0.00010 2.02623 D1 -0.00058 0.00001 0.00000 0.00029 0.00029 -0.00028 D2 2.97336 0.00000 0.00000 -0.00081 -0.00081 2.97254 D3 -2.97313 -0.00001 0.00000 -0.00003 -0.00003 -2.97316 D4 0.00081 -0.00002 0.00000 -0.00114 -0.00114 -0.00033 D5 0.60038 -0.00004 0.00000 -0.00039 -0.00039 0.59999 D6 -2.94852 -0.00002 0.00000 -0.00104 -0.00104 -2.94956 D7 -2.71090 -0.00002 0.00000 -0.00006 -0.00006 -2.71096 D8 0.02338 0.00000 0.00000 -0.00072 -0.00072 0.02266 D9 -0.59893 0.00000 0.00000 -0.00044 -0.00044 -0.59937 D10 2.94873 0.00002 0.00000 -0.00038 -0.00038 2.94835 D11 2.71100 0.00000 0.00000 0.00065 0.00065 2.71165 D12 -0.02453 0.00003 0.00000 0.00071 0.00071 -0.02381 D13 0.57290 0.00001 0.00000 0.00062 0.00062 0.57352 D14 2.73607 0.00007 0.00000 0.00058 0.00058 2.73665 D15 -1.53353 0.00001 0.00000 0.00058 0.00058 -1.53294 D16 -2.95659 -0.00002 0.00000 0.00059 0.00059 -2.95601 D17 -0.79342 0.00005 0.00000 0.00055 0.00055 -0.79287 D18 1.22017 -0.00002 0.00000 0.00055 0.00055 1.22072 D19 0.00091 0.00000 0.00000 -0.00052 -0.00052 0.00039 D20 2.16636 0.00001 0.00000 -0.00037 -0.00037 2.16598 D21 -2.08740 0.00001 0.00000 -0.00046 -0.00046 -2.08786 D22 -2.16435 -0.00003 0.00000 -0.00068 -0.00068 -2.16504 D23 0.00110 -0.00002 0.00000 -0.00054 -0.00054 0.00056 D24 2.03053 -0.00002 0.00000 -0.00063 -0.00063 2.02990 D25 2.08916 0.00000 0.00000 -0.00052 -0.00052 2.08864 D26 -2.02858 0.00001 0.00000 -0.00038 -0.00038 -2.02895 D27 0.00085 0.00001 0.00000 -0.00046 -0.00046 0.00039 D28 -0.70336 -0.00004 0.00000 -0.00016 -0.00016 -0.70353 D29 1.49475 0.00001 0.00000 -0.00013 -0.00013 1.49461 D30 -2.72792 0.00001 0.00000 -0.00020 -0.00020 -2.72812 D31 -0.57471 0.00003 0.00000 0.00053 0.00053 -0.57418 D32 2.95606 0.00000 0.00000 0.00113 0.00113 2.95718 D33 -2.73810 0.00002 0.00000 0.00044 0.00044 -2.73766 D34 0.79267 -0.00001 0.00000 0.00104 0.00104 0.79371 D35 1.53182 0.00002 0.00000 0.00050 0.00050 1.53232 D36 -1.22060 -0.00001 0.00000 0.00110 0.00110 -1.21949 D37 -1.24667 -0.00008 0.00000 -0.00033 -0.00033 -1.24700 D38 1.37921 -0.00004 0.00000 -0.00167 -0.00167 1.37754 D39 -3.07250 -0.00006 0.00000 -0.00102 -0.00102 -3.07352 D40 -1.00748 0.00003 0.00000 0.00022 0.00022 -1.00725 D41 2.63723 0.00003 0.00000 0.00148 0.00148 2.63871 D42 2.63772 0.00000 0.00000 0.00133 0.00133 2.63905 D43 -0.00075 0.00001 0.00000 0.00258 0.00258 0.00183 D44 0.00003 0.00000 0.00000 -0.00024 -0.00024 -0.00021 D45 -2.63845 0.00001 0.00000 0.00101 0.00101 -2.63743 D46 1.55166 0.00003 0.00000 -0.00118 -0.00118 1.55047 D47 -1.59253 0.00003 0.00000 -0.00149 -0.00149 -1.59402 D48 -0.00912 -0.00001 0.00000 -0.00020 -0.00020 -0.00932 D49 3.12987 -0.00002 0.00000 -0.00051 -0.00051 3.12937 D50 -2.68065 -0.00001 0.00000 -0.00133 -0.00133 -2.68199 D51 0.45834 -0.00002 0.00000 -0.00164 -0.00164 0.45670 D52 0.00907 0.00001 0.00000 0.00061 0.00061 0.00968 D53 -3.13010 0.00001 0.00000 0.00101 0.00101 -3.12909 D54 2.68099 0.00002 0.00000 -0.00035 -0.00035 2.68064 D55 -0.45818 0.00002 0.00000 0.00005 0.00005 -0.45813 D56 -0.01478 -0.00002 0.00000 -0.00073 -0.00073 -0.01551 D57 3.12490 -0.00002 0.00000 -0.00105 -0.00105 3.12386 D58 0.01480 0.00002 0.00000 0.00058 0.00058 0.01538 D59 -3.12475 0.00003 0.00000 0.00082 0.00082 -3.12392 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002776 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-2.940581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349077 -0.855325 2.333126 2 6 0 -0.562264 0.520973 2.440325 3 6 0 0.024786 1.352890 1.487851 4 6 0 1.355880 0.999902 0.919332 5 6 0 1.588155 -0.499834 0.802648 6 6 0 0.438310 -1.318269 1.279524 7 1 0 -0.259307 2.415862 1.422389 8 1 0 -1.299537 0.915743 3.154095 9 1 0 -0.916312 -1.556742 2.961720 10 1 0 1.492994 1.489475 -0.083163 11 1 0 2.138109 1.443271 1.597386 12 1 0 1.843245 -0.768420 -0.258572 13 1 0 2.482901 -0.784687 1.424369 14 1 0 0.486126 -2.394988 1.048590 15 6 0 -1.261928 0.616536 -0.098457 16 6 0 -1.045731 -0.772625 -0.206658 17 6 0 -0.249764 -0.993450 -1.444563 18 8 0 0.011225 0.251488 -2.051999 19 1 0 -2.117207 1.097439 0.382044 20 1 0 -1.705037 -1.556328 0.173965 21 6 0 -0.599184 1.252373 -1.269232 22 8 0 -0.481178 2.397539 -1.674678 23 8 0 0.198883 -1.974255 -2.015912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396830 0.000000 3 C 2.393841 1.394246 0.000000 4 C 2.889214 2.494407 1.489840 0.000000 5 C 2.494315 2.889348 2.519168 1.522096 0.000000 6 C 1.394408 2.394038 2.710994 2.519045 1.489761 7 H 3.396788 2.172230 1.102227 2.206091 3.506918 8 H 2.171185 1.099492 2.172855 3.471669 3.983958 9 H 1.099487 2.171198 3.394689 3.983796 3.471455 10 H 3.837938 3.395597 2.154617 1.124046 2.179695 11 H 3.465682 2.975432 2.118089 1.126150 2.170187 12 H 3.395693 3.838366 3.294957 2.179896 1.124010 13 H 2.975052 3.465537 3.258158 2.170253 1.126165 14 H 2.172133 3.396892 3.801628 3.506916 2.206029 15 C 2.985343 2.635162 2.171226 2.834746 3.190806 16 C 2.634894 2.985574 2.921503 3.190210 2.833808 17 C 3.781518 4.181326 3.765599 3.484185 2.944752 18 O 4.536979 4.536793 3.707264 3.346196 3.346671 19 H 3.278154 2.643233 2.424087 3.515753 4.056833 20 H 2.644241 3.279863 3.630721 4.056982 3.515186 21 C 4.181140 3.781154 2.828595 2.945476 3.485308 22 O 5.163436 4.523420 3.368810 3.472328 4.337517 23 O 4.523981 5.163677 4.834931 4.335887 3.471063 6 7 8 9 10 6 C 0.000000 7 H 3.801422 0.000000 8 H 3.394840 2.516196 0.000000 9 H 2.172937 4.310775 2.509393 0.000000 10 H 3.294344 2.489064 4.313611 4.935130 0.000000 11 H 3.258290 2.593099 3.810386 4.493437 1.800709 12 H 2.154510 4.169653 4.935563 4.313570 2.291623 13 H 2.118028 4.214644 4.493357 3.809746 2.902479 14 H 1.102244 4.882589 4.310764 2.515860 4.169377 15 C 2.921149 2.560429 3.266502 3.769254 2.889957 16 C 2.169986 3.665884 3.769571 3.266528 3.402569 17 C 2.828356 4.454538 5.088683 4.491872 3.324986 18 O 3.707503 4.102325 5.409505 5.409935 2.757638 19 H 3.629295 2.504465 2.895836 3.891215 3.661101 20 H 2.423400 4.407606 3.893166 2.897183 4.423849 21 C 3.765734 2.951956 4.491062 5.088483 2.416648 22 O 4.835286 3.105058 5.116882 6.109163 2.693484 23 O 3.368611 5.595086 6.109528 5.118086 4.172250 11 12 13 14 15 11 H 0.000000 12 H 2.902258 0.000000 13 H 2.261109 1.800476 0.000000 14 H 4.214553 2.489210 2.592564 0.000000 15 C 3.888396 3.403798 4.278571 3.666155 0.000000 16 C 4.278038 2.889446 3.887369 2.560135 1.410042 17 C 4.570886 2.416175 3.967595 2.953245 2.329920 18 O 4.388848 2.759147 4.389530 4.104025 2.360191 19 H 4.438960 4.424590 5.078369 4.406662 1.092544 20 H 5.078729 3.660354 4.438217 2.503900 2.234256 21 C 3.968213 3.327236 4.572127 4.455720 1.488029 22 O 4.298569 4.175116 5.340077 5.596444 2.503200 23 O 5.338165 2.691879 4.297365 3.106558 3.538757 16 17 18 19 20 16 C 0.000000 17 C 1.488199 0.000000 18 O 2.360349 1.409597 0.000000 19 H 2.234227 3.345990 3.342218 0.000000 20 H 1.092588 2.248173 3.341956 2.693634 0.000000 21 C 2.330040 2.279595 1.409644 2.248357 3.345823 22 O 3.538890 3.406656 2.233913 2.932057 4.533032 23 O 2.503274 1.220534 2.233931 4.533186 2.931746 21 22 23 21 C 0.000000 22 O 1.220539 0.000000 23 O 3.406695 4.437511 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306571 0.697300 -0.664082 2 6 0 2.306175 -0.699530 -0.663083 3 6 0 1.370283 -1.355689 0.135342 4 6 0 0.965599 -0.760059 1.439596 5 6 0 0.966155 0.762037 1.438464 6 6 0 1.370755 1.355305 0.133198 7 1 0 1.210423 -2.441399 0.032475 8 1 0 2.914026 -1.256491 -1.390540 9 1 0 2.914965 1.252901 -1.392117 10 1 0 -0.045511 -1.144067 1.745659 11 1 0 1.692490 -1.129212 2.216493 12 1 0 -0.044356 1.147555 1.744475 13 1 0 1.693610 1.131896 2.214518 14 1 0 1.212738 2.441188 0.029133 15 6 0 -0.292493 -0.705212 -1.100085 16 6 0 -0.291988 0.704830 -1.100093 17 6 0 -1.424776 1.139829 -0.238524 18 8 0 -2.077363 0.000192 0.273649 19 1 0 0.066258 -1.347136 -1.908097 20 1 0 0.065766 1.346498 -1.908810 21 6 0 -1.425179 -1.139766 -0.238449 22 8 0 -1.885928 -2.218602 0.098510 23 8 0 -1.885087 2.218910 0.098230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200096 0.8809498 0.6755017 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 470.5653559177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000177 0.000019 -0.000114 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196882591E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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 0.000015450 -0.000016320 -0.000044306 2 6 -0.000012845 -0.000039476 0.000002101 3 6 0.000084370 0.000030453 -0.000043407 4 6 -0.000072072 -0.000022068 -0.000009060 5 6 -0.000018737 0.000009439 0.000009475 6 6 0.000019959 0.000001033 0.000140639 7 1 0.000005620 0.000012204 0.000018309 8 1 0.000008378 -0.000003263 0.000007362 9 1 -0.000000829 0.000005546 0.000002838 10 1 -0.000003893 0.000022870 0.000036396 11 1 0.000001663 0.000018701 -0.000016958 12 1 0.000001827 -0.000002175 0.000000501 13 1 0.000004788 0.000000462 -0.000004675 14 1 -0.000011165 -0.000002585 -0.000026664 15 6 -0.000014495 -0.000042549 0.000080425 16 6 -0.000077372 0.000001053 -0.000064947 17 6 0.000022921 -0.000041494 -0.000032675 18 8 0.000038007 -0.000000516 -0.000005668 19 1 0.000002354 0.000029871 -0.000004135 20 1 0.000015709 -0.000009904 0.000022435 21 6 0.000002185 0.000049373 -0.000059717 22 8 -0.000006035 0.000008328 0.000001888 23 8 -0.000005789 -0.000008983 -0.000010157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140639 RMS 0.000033247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368462 RMS 0.000041296 Search for a saddle point. Step number 55 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 25 29 30 35 38 39 40 41 42 43 44 45 46 47 48 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23614 0.00207 0.00701 0.01061 0.01233 Eigenvalues --- 0.01414 0.01662 0.02144 0.02367 0.02740 Eigenvalues --- 0.03334 0.03548 0.04180 0.04197 0.04644 Eigenvalues --- 0.05224 0.05461 0.05960 0.06460 0.07135 Eigenvalues --- 0.07883 0.08240 0.08550 0.09295 0.09889 Eigenvalues --- 0.11303 0.11557 0.12623 0.13224 0.14375 Eigenvalues --- 0.15508 0.16039 0.18619 0.21517 0.22127 Eigenvalues --- 0.24603 0.25399 0.30280 0.31308 0.32039 Eigenvalues --- 0.32281 0.33312 0.33789 0.34211 0.34815 Eigenvalues --- 0.35622 0.36316 0.37281 0.37813 0.38631 Eigenvalues --- 0.39420 0.40113 0.45901 0.48972 0.50082 Eigenvalues --- 0.56716 0.62751 0.64433 0.76575 1.16885 Eigenvalues --- 1.19097 1.73112 3.32701 Eigenvectors required to have negative eigenvalues: A25 R16 R15 D13 D9 1 0.39352 -0.35460 0.25765 -0.20968 0.20422 D14 D11 R4 D42 R2 1 -0.20153 0.19355 -0.18828 0.18780 -0.17927 RFO step: Lambda0=6.472805683D-08 Lambda=-2.57494810D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053049 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63963 -0.00001 0.00000 -0.00012 -0.00012 2.63951 R2 2.63505 -0.00006 0.00000 -0.00009 -0.00009 2.63496 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63474 0.00004 0.00000 0.00020 0.00020 2.63494 R5 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R6 2.81539 -0.00007 0.00000 -0.00002 -0.00002 2.81537 R7 2.08291 0.00001 0.00000 0.00002 0.00002 2.08293 R8 2.87634 0.00001 0.00000 0.00000 0.00000 2.87634 R9 2.12414 0.00003 0.00000 -0.00007 -0.00007 2.12407 R10 2.12812 0.00000 0.00000 0.00000 0.00000 2.12811 R11 2.81524 0.00001 0.00000 0.00005 0.00005 2.81530 R12 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 R13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R14 2.08294 0.00001 0.00000 0.00002 0.00002 2.08296 R15 5.46123 0.00003 0.00000 -0.00093 -0.00093 5.46029 R16 2.66459 0.00003 0.00000 0.00008 0.00008 2.66468 R17 2.06461 0.00001 0.00000 0.00003 0.00003 2.06464 R18 2.81197 0.00007 0.00000 0.00026 0.00026 2.81223 R19 2.81229 0.00005 0.00000 0.00001 0.00001 2.81230 R20 2.06469 0.00001 0.00000 0.00000 0.00000 2.06470 R21 2.66375 0.00003 0.00000 0.00005 0.00005 2.66380 R22 2.30648 0.00001 0.00000 0.00000 0.00000 2.30647 R23 2.66384 0.00004 0.00000 0.00004 0.00004 2.66388 R24 2.30648 0.00001 0.00000 -0.00001 -0.00001 2.30648 A1 2.06155 -0.00001 0.00000 -0.00002 -0.00002 2.06152 A2 2.10129 0.00000 0.00000 0.00002 0.00002 2.10131 A3 2.10773 0.00001 0.00000 0.00000 0.00000 2.10773 A4 2.06147 0.00003 0.00000 0.00005 0.00005 2.06152 A5 2.10126 -0.00001 0.00000 0.00001 0.00001 2.10127 A6 2.10783 -0.00001 0.00000 -0.00001 -0.00001 2.10782 A7 2.08921 -0.00001 0.00000 -0.00011 -0.00011 2.08910 A8 2.10305 0.00000 0.00000 -0.00006 -0.00006 2.10299 A9 2.02207 0.00001 0.00000 0.00007 0.00007 2.02213 A10 1.98127 -0.00001 0.00000 -0.00001 -0.00001 1.98127 A11 1.92423 0.00001 0.00000 -0.00015 -0.00015 1.92409 A12 1.87293 0.00000 0.00000 0.00011 0.00011 1.87304 A13 1.92001 0.00006 0.00000 0.00008 0.00008 1.92010 A14 1.90506 -0.00001 0.00000 0.00006 0.00006 1.90513 A15 1.85541 -0.00006 0.00000 -0.00011 -0.00011 1.85530 A16 1.98120 0.00002 0.00000 0.00000 0.00000 1.98120 A17 1.92032 -0.00001 0.00000 0.00000 0.00000 1.92032 A18 1.90514 0.00000 0.00000 -0.00002 -0.00002 1.90512 A19 1.92422 0.00001 0.00000 -0.00005 -0.00005 1.92417 A20 1.87292 -0.00002 0.00000 0.00006 0.00006 1.87298 A21 1.85509 0.00000 0.00000 0.00001 0.00001 1.85509 A22 2.08899 0.00000 0.00000 -0.00001 -0.00001 2.08898 A23 2.10263 0.00001 0.00000 0.00017 0.00017 2.10280 A24 2.02206 0.00000 0.00000 -0.00012 -0.00012 2.02194 A25 1.32521 0.00037 0.00000 0.00010 0.00010 1.32531 A26 1.72322 0.00004 0.00000 0.00051 0.00051 1.72372 A27 2.22808 -0.00004 0.00000 -0.00041 -0.00041 2.22767 A28 0.98906 -0.00001 0.00000 0.00009 0.00009 0.98914 A29 2.19867 0.00002 0.00000 0.00016 0.00016 2.19884 A30 1.86744 -0.00002 0.00000 -0.00015 -0.00015 1.86729 A31 2.10204 -0.00002 0.00000 -0.00025 -0.00025 2.10179 A32 1.86714 0.00002 0.00000 0.00013 0.00013 1.86727 A33 2.19866 0.00000 0.00000 0.00002 0.00002 2.19868 A34 2.10144 -0.00001 0.00000 0.00014 0.00014 2.10159 A35 1.90332 -0.00001 0.00000 -0.00004 -0.00004 1.90328 A36 2.35354 0.00000 0.00000 0.00001 0.00001 2.35355 A37 2.02632 0.00000 0.00000 0.00003 0.00003 2.02635 A38 1.88349 0.00001 0.00000 0.00003 0.00003 1.88351 A39 1.90326 0.00000 0.00000 0.00003 0.00003 1.90328 A40 2.35370 -0.00001 0.00000 -0.00007 -0.00007 2.35363 A41 2.02623 0.00001 0.00000 0.00004 0.00004 2.02627 D1 -0.00028 0.00000 0.00000 -0.00015 -0.00015 -0.00044 D2 2.97254 0.00002 0.00000 0.00017 0.00017 2.97272 D3 -2.97316 -0.00001 0.00000 -0.00018 -0.00018 -2.97334 D4 -0.00033 0.00001 0.00000 0.00015 0.00015 -0.00018 D5 0.59999 -0.00002 0.00000 0.00017 0.00017 0.60016 D6 -2.94956 0.00000 0.00000 0.00027 0.00027 -2.94930 D7 -2.71096 -0.00001 0.00000 0.00019 0.00019 -2.71077 D8 0.02266 0.00001 0.00000 0.00029 0.00029 0.02296 D9 -0.59937 0.00001 0.00000 -0.00001 -0.00001 -0.59938 D10 2.94835 0.00002 0.00000 0.00027 0.00027 2.94862 D11 2.71165 0.00000 0.00000 -0.00033 -0.00033 2.71132 D12 -0.02381 0.00001 0.00000 -0.00006 -0.00006 -0.02387 D13 0.57352 -0.00003 0.00000 0.00015 0.00015 0.57367 D14 2.73665 0.00006 0.00000 0.00014 0.00014 2.73679 D15 -1.53294 -0.00001 0.00000 0.00000 0.00000 -1.53295 D16 -2.95601 -0.00004 0.00000 -0.00014 -0.00014 -2.95615 D17 -0.79287 0.00005 0.00000 -0.00015 -0.00015 -0.79302 D18 1.22072 -0.00002 0.00000 -0.00029 -0.00029 1.22042 D19 0.00039 0.00000 0.00000 -0.00019 -0.00019 0.00020 D20 2.16598 0.00002 0.00000 -0.00025 -0.00025 2.16574 D21 -2.08786 0.00001 0.00000 -0.00025 -0.00025 -2.08811 D22 -2.16504 -0.00006 0.00000 -0.00005 -0.00005 -2.16509 D23 0.00056 -0.00004 0.00000 -0.00011 -0.00011 0.00044 D24 2.02990 -0.00004 0.00000 -0.00012 -0.00012 2.02979 D25 2.08864 -0.00002 0.00000 0.00000 0.00000 2.08864 D26 -2.02895 0.00000 0.00000 -0.00006 -0.00006 -2.02902 D27 0.00039 0.00000 0.00000 -0.00007 -0.00007 0.00033 D28 -0.70353 -0.00003 0.00000 0.00000 0.00000 -0.70353 D29 1.49461 0.00001 0.00000 -0.00006 -0.00006 1.49456 D30 -2.72812 0.00000 0.00000 0.00000 0.00000 -2.72812 D31 -0.57418 0.00001 0.00000 0.00000 0.00000 -0.57419 D32 2.95718 -0.00001 0.00000 -0.00016 -0.00016 2.95702 D33 -2.73766 0.00000 0.00000 0.00003 0.00003 -2.73763 D34 0.79371 -0.00002 0.00000 -0.00013 -0.00013 0.79358 D35 1.53232 0.00000 0.00000 0.00002 0.00002 1.53234 D36 -1.21949 -0.00001 0.00000 -0.00014 -0.00014 -1.21964 D37 -1.24700 -0.00008 0.00000 0.00036 0.00036 -1.24664 D38 1.37754 -0.00003 0.00000 0.00096 0.00096 1.37850 D39 -3.07352 -0.00004 0.00000 0.00087 0.00087 -3.07265 D40 -1.00725 0.00001 0.00000 -0.00026 -0.00026 -1.00751 D41 2.63871 0.00000 0.00000 -0.00091 -0.00091 2.63780 D42 2.63905 -0.00002 0.00000 -0.00060 -0.00060 2.63845 D43 0.00183 -0.00003 0.00000 -0.00125 -0.00125 0.00058 D44 -0.00021 0.00002 0.00000 -0.00003 -0.00003 -0.00024 D45 -2.63743 0.00000 0.00000 -0.00068 -0.00068 -2.63811 D46 1.55047 0.00004 0.00000 0.00049 0.00049 1.55096 D47 -1.59402 0.00004 0.00000 0.00048 0.00048 -1.59355 D48 -0.00932 -0.00002 0.00000 -0.00027 -0.00027 -0.00959 D49 3.12937 -0.00002 0.00000 -0.00028 -0.00028 3.12908 D50 -2.68199 -0.00001 0.00000 0.00012 0.00012 -2.68186 D51 0.45670 -0.00001 0.00000 0.00011 0.00011 0.45681 D52 0.00968 0.00000 0.00000 0.00031 0.00031 0.00999 D53 -3.12909 0.00000 0.00000 0.00053 0.00053 -3.12857 D54 2.68064 0.00001 0.00000 0.00088 0.00088 2.68152 D55 -0.45813 0.00001 0.00000 0.00109 0.00109 -0.45704 D56 -0.01551 -0.00001 0.00000 -0.00048 -0.00048 -0.01599 D57 3.12386 -0.00001 0.00000 -0.00065 -0.00065 3.12321 D58 0.01538 0.00002 0.00000 0.00046 0.00046 0.01584 D59 -3.12392 0.00002 0.00000 0.00048 0.00048 -3.12345 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002273 0.001800 NO RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-9.637938D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348936 -0.855568 2.333116 2 6 0 -0.562405 0.520613 2.440437 3 6 0 0.024513 1.352860 1.488017 4 6 0 1.355700 1.000142 0.919579 5 6 0 1.588141 -0.499544 0.802597 6 6 0 0.438399 -1.318214 1.279406 7 1 0 -0.259694 2.415835 1.422910 8 1 0 -1.299554 0.915184 3.154436 9 1 0 -0.915909 -1.557176 2.961735 10 1 0 1.492720 1.489995 -0.082750 11 1 0 2.137892 1.443537 1.597656 12 1 0 1.843128 -0.767911 -0.258705 13 1 0 2.483002 -0.784384 1.424155 14 1 0 0.486359 -2.394853 1.048066 15 6 0 -1.261605 0.616821 -0.098528 16 6 0 -1.045895 -0.772469 -0.206625 17 6 0 -0.250127 -0.993881 -1.444560 18 8 0 0.011658 0.250907 -2.052021 19 1 0 -2.116874 1.098229 0.381523 20 1 0 -1.705137 -1.555923 0.174629 21 6 0 -0.598595 1.252179 -1.269587 22 8 0 -0.480369 2.397205 -1.675353 23 8 0 0.197680 -1.975015 -2.016001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.393911 1.394350 0.000000 4 C 2.889209 2.494410 1.489829 0.000000 5 C 2.494295 2.889305 2.519153 1.522094 0.000000 6 C 1.394361 2.393927 2.710988 2.519066 1.489790 7 H 3.396839 2.172294 1.102238 2.206134 3.506952 8 H 2.171130 1.099487 2.172940 3.471625 3.983891 9 H 1.099488 2.171157 3.394783 3.983778 3.471416 10 H 3.837939 3.395543 2.154471 1.124008 2.179727 11 H 3.465703 2.975512 2.118163 1.126149 2.170233 12 H 3.395639 3.838261 3.294854 2.179897 1.124011 13 H 2.975088 3.465595 3.258229 2.170239 1.126164 14 H 2.172204 3.396843 3.801607 3.506887 2.205986 15 C 2.985596 2.635238 2.170939 2.834390 3.190509 16 C 2.634946 2.985425 2.921405 3.190321 2.833931 17 C 3.781498 4.181436 3.765983 3.484819 2.945048 18 O 4.536931 4.537011 3.707605 3.346373 3.346240 19 H 3.278969 2.643698 2.423778 3.515380 4.056761 20 H 2.643642 3.278982 3.630109 4.056741 3.515104 21 C 4.181435 3.781637 2.828919 2.945377 3.484867 22 O 5.163877 4.524163 3.369342 3.472263 4.337064 23 O 4.524021 5.163886 4.835584 4.337073 3.472015 6 7 8 9 10 6 C 0.000000 7 H 3.801454 0.000000 8 H 3.394744 2.516236 0.000000 9 H 2.172897 4.310849 2.509359 0.000000 10 H 3.294405 2.489005 4.313534 4.935143 0.000000 11 H 3.258348 2.593129 3.810349 4.493406 1.800602 12 H 2.154503 4.169643 4.935463 4.313521 2.291699 13 H 2.118095 4.214710 4.493344 3.809719 2.902450 14 H 1.102257 4.882604 4.310757 2.515986 4.169359 15 C 2.921143 2.560283 3.266839 3.769745 2.889462 16 C 2.170082 3.665894 3.769516 3.266675 3.402743 17 C 2.828295 4.455181 5.088869 4.491770 3.325911 18 O 3.707109 4.103132 5.409967 5.409926 2.758064 19 H 3.629712 2.503935 2.896647 3.892426 3.660355 20 H 2.423177 4.407082 3.892315 2.896695 4.423817 21 C 3.765587 2.952709 4.491870 5.088934 2.416349 22 O 4.835191 3.106168 5.118038 6.109780 2.693046 23 O 3.368834 5.595968 6.109695 5.117863 4.173833 11 12 13 14 15 11 H 0.000000 12 H 2.902321 0.000000 13 H 2.261158 1.800480 0.000000 14 H 4.214600 2.489059 2.592612 0.000000 15 C 3.888069 3.403308 4.278320 3.666093 0.000000 16 C 4.278156 2.889496 3.887506 2.560114 1.410086 17 C 4.571512 2.416408 3.967796 2.952680 2.330075 18 O 4.389007 2.758306 4.388982 4.103161 2.360346 19 H 4.438609 4.424249 5.078402 4.407121 1.092559 20 H 5.078449 3.660454 4.438141 2.503867 2.234312 21 C 3.968131 3.326358 4.571660 4.455276 1.488168 22 O 4.298530 4.174144 5.339571 5.596016 2.503293 23 O 5.339423 2.693081 4.298252 3.106140 3.538902 16 17 18 19 20 16 C 0.000000 17 C 1.488204 0.000000 18 O 2.360340 1.409623 0.000000 19 H 2.234373 3.346079 3.342266 0.000000 20 H 1.092590 2.248270 3.342154 2.693854 0.000000 21 C 2.330057 2.279656 1.409666 2.248341 3.345987 22 O 3.538900 3.406720 2.233957 2.931932 4.533178 23 O 2.503285 1.220532 2.233971 4.533222 2.931758 21 22 23 21 C 0.000000 22 O 1.220536 0.000000 23 O 3.406753 4.437577 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306457 0.698411 -0.663569 2 6 0 2.306551 -0.698357 -0.663601 3 6 0 1.370849 -1.355541 0.134385 4 6 0 0.966051 -0.760957 1.439069 5 6 0 0.965900 0.761137 1.438925 6 6 0 1.370315 1.355447 0.134042 7 1 0 1.211636 -2.441290 0.030809 8 1 0 2.914822 -1.254574 -1.391269 9 1 0 2.914771 1.254785 -1.391082 10 1 0 -0.044817 -1.145711 1.744853 11 1 0 1.693051 -1.130344 2.215752 12 1 0 -0.044829 1.145988 1.745060 13 1 0 1.693089 1.130814 2.215313 14 1 0 1.211602 2.441314 0.030731 15 6 0 -0.292280 -0.705090 -1.100073 16 6 0 -0.292110 0.704997 -1.099859 17 6 0 -1.425047 1.139783 -0.238368 18 8 0 -2.077258 -0.000031 0.273963 19 1 0 0.066186 -1.346955 -1.908280 20 1 0 0.066096 1.346900 -1.908193 21 6 0 -1.425084 -1.139873 -0.238470 22 8 0 -1.885822 -2.218815 0.098147 23 8 0 -1.885823 2.218762 0.098067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200247 0.8808706 0.6754383 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 470.5593550622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000188 0.000002 -0.000104 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197902865E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 -0.000023486 -0.000021995 -0.000006662 2 6 0.000021174 0.000046069 -0.000012888 3 6 0.000031717 -0.000028379 -0.000006077 4 6 -0.000069149 -0.000014794 -0.000003068 5 6 -0.000028764 0.000009453 0.000008442 6 6 0.000080904 -0.000019430 0.000047428 7 1 0.000009037 0.000001315 0.000016545 8 1 0.000001456 0.000001497 0.000001184 9 1 -0.000004613 0.000003972 0.000003274 10 1 0.000010192 0.000024059 0.000006572 11 1 -0.000002467 0.000010652 -0.000006835 12 1 0.000000242 0.000000178 -0.000000117 13 1 0.000000310 -0.000002786 -0.000003391 14 1 -0.000015537 0.000001700 -0.000009937 15 6 0.000038188 -0.000027802 -0.000002230 16 6 -0.000041110 0.000008685 -0.000020931 17 6 -0.000009181 0.000007360 -0.000009347 18 8 0.000004005 0.000006187 0.000015006 19 1 0.000003527 0.000008594 -0.000004323 20 1 0.000001471 -0.000003388 -0.000006708 21 6 -0.000009282 -0.000007910 -0.000008165 22 8 -0.000002731 -0.000002498 0.000002947 23 8 0.000004097 -0.000000739 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080904 RMS 0.000020096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202417 RMS 0.000023898 Search for a saddle point. Step number 56 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 25 29 30 35 38 39 40 41 42 43 44 45 46 47 48 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22793 0.00144 0.00749 0.00842 0.01260 Eigenvalues --- 0.01462 0.01598 0.02074 0.02317 0.02762 Eigenvalues --- 0.03347 0.03572 0.04190 0.04195 0.04646 Eigenvalues --- 0.05226 0.05413 0.06008 0.06454 0.07156 Eigenvalues --- 0.07914 0.08182 0.08539 0.09244 0.09855 Eigenvalues --- 0.11372 0.11506 0.12688 0.13154 0.14299 Eigenvalues --- 0.15512 0.16058 0.18683 0.21336 0.22130 Eigenvalues --- 0.24581 0.25346 0.30187 0.31322 0.32051 Eigenvalues --- 0.32285 0.33308 0.33792 0.34204 0.34803 Eigenvalues --- 0.35604 0.36316 0.37313 0.37866 0.38628 Eigenvalues --- 0.39413 0.40125 0.45911 0.48931 0.50207 Eigenvalues --- 0.56955 0.62703 0.64329 0.76572 1.16889 Eigenvalues --- 1.19097 1.72755 3.31784 Eigenvectors required to have negative eigenvalues: A25 R16 R15 D13 D9 1 0.39330 -0.35833 0.24126 -0.20211 0.19948 D14 D41 D11 R4 R2 1 -0.19835 -0.18933 0.18722 -0.18535 -0.18350 RFO step: Lambda0=2.531183971D-08 Lambda=-8.86052696D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048725 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63951 0.00002 0.00000 0.00000 0.00000 2.63950 R2 2.63496 0.00001 0.00000 0.00015 0.00015 2.63511 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63494 -0.00003 0.00000 0.00003 0.00003 2.63497 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.81537 -0.00005 0.00000 -0.00003 -0.00003 2.81534 R7 2.08293 0.00000 0.00000 0.00001 0.00001 2.08294 R8 2.87634 0.00001 0.00000 -0.00001 -0.00001 2.87633 R9 2.12407 0.00003 0.00000 -0.00001 -0.00001 2.12406 R10 2.12811 0.00000 0.00000 0.00002 0.00002 2.12813 R11 2.81530 -0.00002 0.00000 -0.00009 -0.00009 2.81521 R12 2.12407 0.00000 0.00000 0.00001 0.00001 2.12408 R13 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R14 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R15 5.46029 0.00001 0.00000 -0.00003 -0.00003 5.46026 R16 2.66468 -0.00001 0.00000 0.00003 0.00003 2.66471 R17 2.06464 0.00000 0.00000 0.00003 0.00003 2.06466 R18 2.81223 -0.00001 0.00000 -0.00001 -0.00001 2.81222 R19 2.81230 0.00000 0.00000 -0.00009 -0.00009 2.81221 R20 2.06470 0.00000 0.00000 -0.00002 -0.00002 2.06467 R21 2.66380 -0.00001 0.00000 0.00002 0.00002 2.66382 R22 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R23 2.66388 -0.00001 0.00000 -0.00008 -0.00008 2.66380 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06152 -0.00001 0.00000 0.00001 0.00001 2.06153 A2 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A3 2.10773 0.00001 0.00000 0.00001 0.00001 2.10774 A4 2.06152 0.00001 0.00000 -0.00006 -0.00006 2.06146 A5 2.10127 0.00000 0.00000 0.00001 0.00001 2.10127 A6 2.10782 -0.00001 0.00000 0.00008 0.00008 2.10790 A7 2.08910 0.00001 0.00000 -0.00007 -0.00007 2.08903 A8 2.10299 -0.00001 0.00000 -0.00011 -0.00011 2.10288 A9 2.02213 0.00000 0.00000 -0.00002 -0.00002 2.02212 A10 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98125 A11 1.92409 0.00001 0.00000 0.00001 0.00001 1.92410 A12 1.87304 -0.00001 0.00000 0.00000 0.00000 1.87304 A13 1.92010 0.00004 0.00000 0.00010 0.00010 1.92019 A14 1.90513 -0.00001 0.00000 -0.00005 -0.00005 1.90508 A15 1.85530 -0.00004 0.00000 -0.00005 -0.00005 1.85524 A16 1.98120 0.00001 0.00000 0.00002 0.00002 1.98122 A17 1.92032 0.00000 0.00000 -0.00003 -0.00003 1.92029 A18 1.90512 0.00000 0.00000 0.00003 0.00003 1.90516 A19 1.92417 0.00000 0.00000 0.00002 0.00002 1.92419 A20 1.87298 -0.00001 0.00000 0.00000 0.00000 1.87298 A21 1.85509 0.00000 0.00000 -0.00004 -0.00004 1.85505 A22 2.08898 -0.00001 0.00000 0.00011 0.00011 2.08909 A23 2.10280 0.00000 0.00000 -0.00024 -0.00024 2.10256 A24 2.02194 0.00002 0.00000 0.00024 0.00024 2.02218 A25 1.32531 0.00020 0.00000 -0.00032 -0.00032 1.32498 A26 1.72372 0.00004 0.00000 0.00059 0.00059 1.72431 A27 2.22767 -0.00002 0.00000 -0.00021 -0.00021 2.22747 A28 0.98914 -0.00001 0.00000 -0.00001 -0.00001 0.98913 A29 2.19884 0.00000 0.00000 -0.00004 -0.00004 2.19880 A30 1.86729 0.00000 0.00000 -0.00001 -0.00001 1.86727 A31 2.10179 -0.00001 0.00000 -0.00026 -0.00026 2.10153 A32 1.86727 -0.00001 0.00000 0.00000 0.00000 1.86727 A33 2.19868 0.00001 0.00000 0.00018 0.00018 2.19886 A34 2.10159 0.00000 0.00000 0.00002 0.00002 2.10160 A35 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A36 2.35355 0.00000 0.00000 0.00004 0.00004 2.35359 A37 2.02635 0.00000 0.00000 -0.00003 -0.00003 2.02632 A38 1.88351 0.00000 0.00000 0.00002 0.00002 1.88353 A39 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A40 2.35363 -0.00001 0.00000 -0.00003 -0.00003 2.35360 A41 2.02627 0.00000 0.00000 0.00003 0.00003 2.02630 D1 -0.00044 0.00000 0.00000 0.00019 0.00019 -0.00024 D2 2.97272 0.00001 0.00000 0.00041 0.00041 2.97313 D3 -2.97334 -0.00001 0.00000 0.00019 0.00019 -2.97315 D4 -0.00018 0.00000 0.00000 0.00041 0.00041 0.00022 D5 0.60016 -0.00002 0.00000 -0.00034 -0.00034 0.59983 D6 -2.94930 0.00000 0.00000 0.00004 0.00004 -2.94925 D7 -2.71077 -0.00001 0.00000 -0.00033 -0.00033 -2.71111 D8 0.02296 0.00001 0.00000 0.00004 0.00004 0.02300 D9 -0.59938 0.00001 0.00000 -0.00033 -0.00033 -0.59970 D10 2.94862 0.00002 0.00000 0.00023 0.00023 2.94885 D11 2.71132 0.00000 0.00000 -0.00054 -0.00054 2.71078 D12 -0.02387 0.00001 0.00000 0.00002 0.00002 -0.02385 D13 0.57367 -0.00001 0.00000 0.00062 0.00062 0.57429 D14 2.73679 0.00005 0.00000 0.00075 0.00075 2.73754 D15 -1.53295 0.00000 0.00000 0.00069 0.00069 -1.53225 D16 -2.95615 -0.00003 0.00000 0.00007 0.00007 -2.95608 D17 -0.79302 0.00003 0.00000 0.00019 0.00019 -0.79283 D18 1.22042 -0.00001 0.00000 0.00014 0.00014 1.22056 D19 0.00020 0.00000 0.00000 -0.00070 -0.00070 -0.00050 D20 2.16574 0.00002 0.00000 -0.00068 -0.00068 2.16505 D21 -2.08811 0.00001 0.00000 -0.00074 -0.00074 -2.08884 D22 -2.16509 -0.00003 0.00000 -0.00078 -0.00078 -2.16587 D23 0.00044 -0.00002 0.00000 -0.00076 -0.00076 -0.00032 D24 2.02979 -0.00003 0.00000 -0.00081 -0.00081 2.02897 D25 2.08864 -0.00001 0.00000 -0.00075 -0.00075 2.08789 D26 -2.02902 0.00000 0.00000 -0.00073 -0.00073 -2.02974 D27 0.00033 0.00000 0.00000 -0.00078 -0.00078 -0.00045 D28 -0.70353 -0.00002 0.00000 -0.00008 -0.00008 -0.70361 D29 1.49456 0.00001 0.00000 -0.00002 -0.00002 1.49454 D30 -2.72812 0.00000 0.00000 -0.00006 -0.00006 -2.72818 D31 -0.57419 0.00001 0.00000 0.00061 0.00061 -0.57358 D32 2.95702 -0.00001 0.00000 0.00036 0.00036 2.95738 D33 -2.73763 0.00000 0.00000 0.00062 0.00062 -2.73701 D34 0.79358 -0.00001 0.00000 0.00037 0.00037 0.79395 D35 1.53234 0.00001 0.00000 0.00066 0.00066 1.53300 D36 -1.21964 -0.00001 0.00000 0.00041 0.00041 -1.21923 D37 -1.24664 -0.00006 0.00000 0.00045 0.00045 -1.24619 D38 1.37850 -0.00002 0.00000 0.00111 0.00110 1.37960 D39 -3.07265 -0.00004 0.00000 0.00084 0.00084 -3.07181 D40 -1.00751 0.00002 0.00000 -0.00027 -0.00027 -1.00779 D41 2.63780 0.00001 0.00000 -0.00066 -0.00066 2.63714 D42 2.63845 -0.00001 0.00000 -0.00083 -0.00084 2.63762 D43 0.00058 -0.00001 0.00000 -0.00122 -0.00122 -0.00064 D44 -0.00024 0.00001 0.00000 -0.00013 -0.00013 -0.00037 D45 -2.63811 0.00001 0.00000 -0.00052 -0.00052 -2.63863 D46 1.55096 0.00002 0.00000 0.00067 0.00067 1.55164 D47 -1.59355 0.00002 0.00000 0.00061 0.00061 -1.59294 D48 -0.00959 -0.00001 0.00000 -0.00006 -0.00006 -0.00965 D49 3.12908 -0.00001 0.00000 -0.00012 -0.00012 3.12896 D50 -2.68186 0.00000 0.00000 0.00053 0.00053 -2.68134 D51 0.45681 0.00000 0.00000 0.00046 0.00046 0.45727 D52 0.00999 0.00000 0.00000 0.00028 0.00028 0.01027 D53 -3.12857 -0.00001 0.00000 0.00027 0.00027 -3.12829 D54 2.68152 0.00000 0.00000 0.00069 0.00069 2.68221 D55 -0.45704 0.00000 0.00000 0.00069 0.00069 -0.45635 D56 -0.01599 -0.00001 0.00000 -0.00031 -0.00031 -0.01631 D57 3.12321 0.00000 0.00000 -0.00031 -0.00031 3.12290 D58 0.01584 0.00001 0.00000 0.00023 0.00023 0.01607 D59 -3.12345 0.00001 0.00000 0.00028 0.00028 -3.12316 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001854 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-3.164538D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348850 -0.855679 2.333093 2 6 0 -0.562534 0.520461 2.440482 3 6 0 0.024180 1.352783 1.487979 4 6 0 1.355533 1.000371 0.919783 5 6 0 1.588086 -0.499255 0.802311 6 6 0 0.438685 -1.318177 1.279363 7 1 0 -0.260095 2.415762 1.423125 8 1 0 -1.299524 0.914905 3.154717 9 1 0 -0.915775 -1.557397 2.961631 10 1 0 1.492860 1.490708 -0.082261 11 1 0 2.137513 1.443505 1.598288 12 1 0 1.842677 -0.767279 -0.259176 13 1 0 2.483256 -0.784192 1.423384 14 1 0 0.486623 -2.394837 1.048142 15 6 0 -1.261260 0.616954 -0.098552 16 6 0 -1.046047 -0.772439 -0.206533 17 6 0 -0.250520 -0.994250 -1.444496 18 8 0 0.011948 0.250425 -2.051916 19 1 0 -2.116695 1.098676 0.380918 20 1 0 -1.705226 -1.555746 0.175098 21 6 0 -0.597995 1.251959 -1.269653 22 8 0 -0.479449 2.396906 -1.675549 23 8 0 0.196698 -1.975593 -2.016046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.393882 1.394366 0.000000 4 C 2.889167 2.494357 1.489812 0.000000 5 C 2.494404 2.889393 2.519124 1.522090 0.000000 6 C 1.394440 2.393998 2.710970 2.519042 1.489743 7 H 3.396800 2.172246 1.102245 2.206114 3.506923 8 H 2.171132 1.099487 2.173004 3.471536 3.983962 9 H 1.099487 2.171144 3.394747 3.983737 3.471548 10 H 3.838145 3.395623 2.154460 1.124002 2.179790 11 H 3.465283 2.975156 2.118153 1.126157 2.170199 12 H 3.395654 3.838160 3.294563 2.179872 1.124015 13 H 2.975484 3.466042 3.258510 2.170262 1.126166 14 H 2.172124 3.396808 3.801574 3.506981 2.206102 15 C 2.985639 2.635190 2.170456 2.834011 3.190024 16 C 2.634903 2.985308 2.921186 3.190459 2.833912 17 C 3.781408 4.181478 3.766090 3.485360 2.945103 18 O 4.536733 4.537024 3.707587 3.346436 3.345571 19 H 3.279599 2.644155 2.423531 3.515168 4.056644 20 H 2.643254 3.278467 3.629606 4.056665 3.515035 21 C 4.181386 3.781726 2.828746 2.945029 3.484069 22 O 5.163872 4.524341 3.369235 3.471774 4.336155 23 O 4.524029 5.164045 4.835912 4.338013 3.472560 6 7 8 9 10 6 C 0.000000 7 H 3.801482 0.000000 8 H 3.394846 2.516227 0.000000 9 H 2.172974 4.310790 2.509346 0.000000 10 H 3.294713 2.488928 4.313581 4.935356 0.000000 11 H 3.258008 2.593162 3.809870 4.492959 1.800570 12 H 2.154480 4.169357 4.935366 4.313577 2.291763 13 H 2.118054 4.214935 4.493759 3.810179 2.902244 14 H 1.102252 4.882629 4.310728 2.515844 4.169865 15 C 2.921163 2.559989 3.267108 3.769865 2.889444 16 C 2.170287 3.665806 3.769533 3.266557 3.403429 17 C 2.828310 4.455505 5.089012 4.491509 3.327172 18 O 3.706755 4.103486 5.410224 5.409671 2.758793 19 H 3.630199 2.503573 2.897499 3.893201 3.660206 20 H 2.423261 4.406683 3.891894 2.896204 4.424349 21 C 3.765340 2.952908 4.492304 5.088932 2.416314 22 O 4.834906 3.106485 5.118625 6.109855 2.692538 23 O 3.369046 5.596477 6.109865 5.117593 4.175500 11 12 13 14 15 11 H 0.000000 12 H 2.902528 0.000000 13 H 2.261142 1.800455 0.000000 14 H 4.214376 2.489359 2.592591 0.000000 15 C 3.887687 3.402401 4.277956 3.666182 0.000000 16 C 4.278182 2.889209 3.887512 2.560363 1.410103 17 C 4.572077 2.416190 3.967669 2.952671 2.330052 18 O 4.389243 2.757029 4.388110 4.102814 2.360304 19 H 4.438376 4.423589 5.078531 4.407617 1.092573 20 H 5.078151 3.660313 4.438119 2.504093 2.234416 21 C 3.967969 3.324946 4.570828 4.455074 1.488163 22 O 4.298310 4.172583 5.338576 5.595765 2.503273 23 O 5.340450 2.693670 4.298542 3.106295 3.538888 16 17 18 19 20 16 C 0.000000 17 C 1.488158 0.000000 18 O 2.360306 1.409633 0.000000 19 H 2.234381 3.345905 3.342055 0.000000 20 H 1.092579 2.248228 3.342234 2.693998 0.000000 21 C 2.330056 2.279641 1.409623 2.248183 3.346113 22 O 3.538897 3.406719 2.233943 2.931729 4.533308 23 O 2.503265 1.220536 2.233960 4.533029 2.931672 21 22 23 21 C 0.000000 22 O 1.220536 0.000000 23 O 3.406719 4.437551 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306234 0.699553 -0.663078 2 6 0 2.306870 -0.697212 -0.664004 3 6 0 1.371262 -1.355207 0.133451 4 6 0 0.966439 -0.761686 1.438592 5 6 0 0.965271 0.760403 1.439341 6 6 0 1.369819 1.355762 0.135032 7 1 0 1.212679 -2.440997 0.029259 8 1 0 2.915625 -1.252734 -1.391799 9 1 0 2.914312 1.256612 -1.390264 10 1 0 -0.044020 -1.147395 1.744503 11 1 0 1.693958 -1.130995 2.214837 12 1 0 -0.045851 1.144367 1.745303 13 1 0 1.691856 1.130145 2.216268 14 1 0 1.210844 2.441631 0.032198 15 6 0 -0.291979 -0.704859 -1.100065 16 6 0 -0.292237 0.705245 -1.099691 17 6 0 -1.425390 1.139577 -0.238335 18 8 0 -2.077100 -0.000501 0.274074 19 1 0 0.066133 -1.346500 -1.908623 20 1 0 0.066146 1.347498 -1.907652 21 6 0 -1.424656 -1.140064 -0.238516 22 8 0 -1.885118 -2.219194 0.097880 23 8 0 -1.886717 2.218357 0.097997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200596 0.8808925 0.6754443 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 470.5626375250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000177 0.000017 -0.000151 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197982554E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 0.000014604 0.000002833 -0.000041317 2 6 0.000017591 -0.000027143 0.000014316 3 6 0.000020355 0.000004408 -0.000029574 4 6 -0.000041245 -0.000014259 0.000003956 5 6 -0.000003822 0.000004261 0.000008124 6 6 -0.000036711 0.000002809 0.000078122 7 1 0.000009112 0.000002603 0.000010447 8 1 -0.000003513 0.000003461 -0.000009754 9 1 0.000005258 0.000001030 0.000004065 10 1 0.000010230 0.000015720 0.000000767 11 1 -0.000004109 0.000011881 -0.000006437 12 1 0.000000409 -0.000003514 -0.000000974 13 1 0.000002445 0.000002590 -0.000002037 14 1 0.000001390 0.000004149 -0.000023615 15 6 0.000005713 0.000006425 0.000034753 16 6 0.000000621 -0.000024945 0.000017775 17 6 0.000008056 -0.000005173 -0.000020902 18 8 0.000013640 -0.000004299 -0.000018425 19 1 0.000000465 0.000000074 0.000008697 20 1 -0.000015763 0.000004914 -0.000014395 21 6 -0.000010430 0.000006719 -0.000018875 22 8 0.000001474 0.000003437 0.000001433 23 8 0.000004231 0.000002021 0.000003851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078122 RMS 0.000016982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049505 RMS 0.000010373 Search for a saddle point. Step number 57 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 25 29 30 35 38 39 40 41 42 43 44 45 46 47 48 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22434 0.00161 0.00829 0.00975 0.01192 Eigenvalues --- 0.01421 0.01555 0.02027 0.02317 0.02807 Eigenvalues --- 0.03363 0.03589 0.04161 0.04181 0.04581 Eigenvalues --- 0.05187 0.05411 0.06020 0.06504 0.07196 Eigenvalues --- 0.08041 0.08180 0.08575 0.09221 0.09822 Eigenvalues --- 0.11409 0.11484 0.12694 0.13137 0.14275 Eigenvalues --- 0.15515 0.16062 0.18727 0.21129 0.22164 Eigenvalues --- 0.24589 0.25325 0.30086 0.31327 0.32037 Eigenvalues --- 0.32277 0.33307 0.33795 0.34193 0.34793 Eigenvalues --- 0.35583 0.36315 0.37332 0.37896 0.38621 Eigenvalues --- 0.39399 0.40120 0.45912 0.48861 0.50394 Eigenvalues --- 0.56998 0.62692 0.64160 0.76591 1.16892 Eigenvalues --- 1.19095 1.72268 3.30687 Eigenvectors required to have negative eigenvalues: A25 R16 R15 D14 D13 1 0.39516 -0.36074 0.23872 -0.20829 -0.20585 D9 D11 R2 R4 D41 1 0.19590 0.18959 -0.18728 -0.18518 -0.17174 RFO step: Lambda0=1.911311359D-09 Lambda=-4.17707709D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017478 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63950 -0.00002 0.00000 -0.00001 -0.00001 2.63950 R2 2.63511 -0.00005 0.00000 -0.00013 -0.00013 2.63498 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63497 0.00001 0.00000 0.00000 0.00000 2.63497 R5 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R6 2.81534 -0.00004 0.00000 -0.00003 -0.00003 2.81531 R7 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R8 2.87633 0.00000 0.00000 0.00000 0.00000 2.87633 R9 2.12406 0.00001 0.00000 0.00001 0.00001 2.12406 R10 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R11 2.81521 0.00001 0.00000 0.00007 0.00007 2.81528 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R13 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R14 2.08295 0.00000 0.00000 0.00000 0.00000 2.08296 R15 5.46026 0.00000 0.00000 0.00028 0.00028 5.46053 R16 2.66471 0.00002 0.00000 -0.00001 -0.00001 2.66470 R17 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R18 2.81222 0.00003 0.00000 0.00006 0.00006 2.81228 R19 2.81221 0.00003 0.00000 0.00006 0.00006 2.81227 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06468 R21 2.66382 0.00001 0.00000 0.00000 0.00000 2.66382 R22 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R23 2.66380 0.00002 0.00000 0.00005 0.00005 2.66385 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 A2 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A3 2.10774 0.00000 0.00000 0.00001 0.00001 2.10775 A4 2.06146 0.00001 0.00000 0.00003 0.00003 2.06149 A5 2.10127 0.00000 0.00000 0.00002 0.00002 2.10130 A6 2.10790 -0.00001 0.00000 -0.00007 -0.00007 2.10783 A7 2.08903 0.00000 0.00000 -0.00002 -0.00002 2.08902 A8 2.10288 0.00000 0.00000 0.00003 0.00003 2.10290 A9 2.02212 0.00000 0.00000 0.00001 0.00001 2.02213 A10 1.98125 -0.00001 0.00000 0.00000 0.00000 1.98125 A11 1.92410 -0.00001 0.00000 0.00005 0.00005 1.92415 A12 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A13 1.92019 0.00003 0.00000 -0.00004 -0.00004 1.92016 A14 1.90508 0.00001 0.00000 0.00003 0.00003 1.90511 A15 1.85524 -0.00002 0.00000 -0.00005 -0.00005 1.85520 A16 1.98122 0.00000 0.00000 0.00000 0.00000 1.98122 A17 1.92029 0.00000 0.00000 0.00001 0.00001 1.92030 A18 1.90516 0.00000 0.00000 -0.00001 -0.00001 1.90515 A19 1.92419 0.00000 0.00000 -0.00003 -0.00003 1.92416 A20 1.87298 0.00000 0.00000 0.00004 0.00004 1.87302 A21 1.85505 0.00000 0.00000 -0.00001 -0.00001 1.85504 A22 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08908 A23 2.10256 0.00002 0.00000 0.00022 0.00022 2.10277 A24 2.02218 -0.00001 0.00000 -0.00022 -0.00022 2.02197 A25 1.32498 0.00001 0.00000 -0.00002 -0.00002 1.32496 A26 1.72431 0.00001 0.00000 -0.00019 -0.00019 1.72412 A27 2.22747 -0.00001 0.00000 0.00008 0.00008 2.22755 A28 0.98913 0.00000 0.00000 -0.00001 -0.00001 0.98912 A29 2.19880 0.00001 0.00000 0.00002 0.00002 2.19882 A30 1.86727 -0.00001 0.00000 -0.00001 -0.00001 1.86726 A31 2.10153 0.00000 0.00000 0.00008 0.00008 2.10162 A32 1.86727 0.00000 0.00000 0.00001 0.00001 1.86728 A33 2.19886 0.00000 0.00000 -0.00005 -0.00005 2.19881 A34 2.10160 0.00000 0.00000 -0.00001 -0.00001 2.10159 A35 1.90328 0.00000 0.00000 0.00001 0.00001 1.90329 A36 2.35359 0.00000 0.00000 -0.00003 -0.00003 2.35356 A37 2.02632 0.00000 0.00000 0.00001 0.00001 2.02633 A38 1.88353 0.00000 0.00000 -0.00002 -0.00002 1.88351 A39 1.90328 0.00001 0.00000 0.00001 0.00001 1.90329 A40 2.35360 -0.00001 0.00000 -0.00001 -0.00001 2.35359 A41 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 D1 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D2 2.97313 0.00000 0.00000 -0.00013 -0.00013 2.97299 D3 -2.97315 0.00000 0.00000 -0.00008 -0.00008 -2.97322 D4 0.00022 -0.00001 0.00000 -0.00020 -0.00020 0.00002 D5 0.59983 0.00000 0.00000 0.00002 0.00002 0.59985 D6 -2.94925 0.00000 0.00000 -0.00008 -0.00008 -2.94933 D7 -2.71111 0.00000 0.00000 0.00009 0.00009 -2.71102 D8 0.02300 0.00000 0.00000 -0.00001 -0.00001 0.02299 D9 -0.59970 0.00000 0.00000 0.00002 0.00002 -0.59968 D10 2.94885 0.00000 0.00000 -0.00005 -0.00005 2.94880 D11 2.71078 0.00000 0.00000 0.00014 0.00014 2.71092 D12 -0.02385 0.00001 0.00000 0.00006 0.00006 -0.02379 D13 0.57429 -0.00001 0.00000 -0.00007 -0.00007 0.57422 D14 2.73754 0.00002 0.00000 -0.00008 -0.00008 2.73746 D15 -1.53225 -0.00001 0.00000 -0.00011 -0.00011 -1.53237 D16 -2.95608 -0.00001 0.00000 0.00000 0.00000 -2.95608 D17 -0.79283 0.00001 0.00000 -0.00001 -0.00001 -0.79283 D18 1.22056 -0.00001 0.00000 -0.00004 -0.00004 1.22052 D19 -0.00050 0.00000 0.00000 0.00007 0.00007 -0.00043 D20 2.16505 0.00000 0.00000 0.00003 0.00003 2.16508 D21 -2.08884 0.00000 0.00000 0.00002 0.00002 -2.08882 D22 -2.16587 -0.00001 0.00000 0.00003 0.00003 -2.16584 D23 -0.00032 -0.00001 0.00000 -0.00001 -0.00001 -0.00033 D24 2.02897 -0.00001 0.00000 -0.00002 -0.00002 2.02895 D25 2.08789 -0.00001 0.00000 0.00009 0.00009 2.08798 D26 -2.02974 0.00000 0.00000 0.00005 0.00005 -2.02969 D27 -0.00045 -0.00001 0.00000 0.00004 0.00004 -0.00041 D28 -0.70361 -0.00002 0.00000 0.00001 0.00001 -0.70361 D29 1.49454 -0.00002 0.00000 0.00002 0.00002 1.49455 D30 -2.72818 -0.00001 0.00000 0.00000 0.00000 -2.72818 D31 -0.57358 0.00000 0.00000 -0.00006 -0.00006 -0.57363 D32 2.95738 -0.00001 0.00000 -0.00006 -0.00006 2.95732 D33 -2.73701 0.00000 0.00000 -0.00004 -0.00004 -2.73705 D34 0.79395 -0.00001 0.00000 -0.00005 -0.00005 0.79390 D35 1.53300 0.00000 0.00000 -0.00004 -0.00004 1.53296 D36 -1.21923 -0.00001 0.00000 -0.00005 -0.00005 -1.21927 D37 -1.24619 -0.00003 0.00000 -0.00019 -0.00019 -1.24638 D38 1.37960 -0.00002 0.00000 -0.00037 -0.00037 1.37923 D39 -3.07181 -0.00001 0.00000 -0.00030 -0.00030 -3.07210 D40 -1.00779 0.00001 0.00000 0.00015 0.00015 -1.00764 D41 2.63714 0.00001 0.00000 0.00027 0.00027 2.63741 D42 2.63762 0.00000 0.00000 0.00030 0.00030 2.63791 D43 -0.00064 0.00000 0.00000 0.00042 0.00042 -0.00023 D44 -0.00037 0.00001 0.00000 0.00009 0.00009 -0.00028 D45 -2.63863 0.00001 0.00000 0.00021 0.00021 -2.63842 D46 1.55164 0.00001 0.00000 -0.00027 -0.00027 1.55136 D47 -1.59294 0.00001 0.00000 -0.00017 -0.00017 -1.59312 D48 -0.00965 -0.00001 0.00000 -0.00004 -0.00004 -0.00969 D49 3.12896 -0.00001 0.00000 0.00006 0.00006 3.12902 D50 -2.68134 0.00000 0.00000 -0.00021 -0.00021 -2.68155 D51 0.45727 0.00000 0.00000 -0.00011 -0.00011 0.45716 D52 0.01027 0.00000 0.00000 -0.00011 -0.00011 0.01016 D53 -3.12829 0.00000 0.00000 -0.00007 -0.00007 -3.12837 D54 2.68221 -0.00001 0.00000 -0.00024 -0.00024 2.68198 D55 -0.45635 -0.00001 0.00000 -0.00020 -0.00020 -0.45655 D56 -0.01631 0.00000 0.00000 0.00009 0.00009 -0.01622 D57 3.12290 0.00000 0.00000 0.00005 0.00005 3.12295 D58 0.01607 0.00001 0.00000 -0.00003 -0.00003 0.01604 D59 -3.12316 0.00000 0.00000 -0.00011 -0.00011 -3.12327 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.992953D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5221 -DE/DX = 0.0 ! ! R9 R(4,10) 1.124 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1262 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4897 -DE/DX = 0.0 ! ! R12 R(5,12) 1.124 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1262 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1023 -DE/DX = 0.0 ! ! R15 R(10,15) 2.8894 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4101 -DE/DX = 0.0 ! ! R17 R(15,19) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,21) 1.4882 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4882 -DE/DX = 0.0 ! ! R20 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4096 -DE/DX = 0.0 ! ! R22 R(17,23) 1.2205 -DE/DX = 0.0 ! ! R23 R(18,21) 1.4096 -DE/DX = 0.0 ! ! R24 R(21,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1171 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.3953 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.7649 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1129 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3942 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.774 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6928 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4859 -DE/DX = 0.0 ! ! A9 A(4,3,7) 115.8588 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.5173 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.2426 -DE/DX = 0.0 ! ! A12 A(3,4,11) 107.3171 -DE/DX = 0.0 ! ! A13 A(5,4,10) 110.019 -DE/DX = 0.0 ! ! A14 A(5,4,11) 109.1531 -DE/DX = 0.0 ! ! A15 A(10,4,11) 106.2977 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.5156 -DE/DX = 0.0 ! ! A17 A(4,5,12) 110.0247 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.1574 -DE/DX = 0.0 ! ! A19 A(6,5,12) 110.2482 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.3136 -DE/DX = 0.0 ! ! A21 A(12,5,13) 106.2865 -DE/DX = 0.0 ! ! A22 A(1,6,5) 119.6963 -DE/DX = 0.0 ! ! A23 A(1,6,14) 120.4676 -DE/DX = 0.0 ! ! A24 A(5,6,14) 115.8626 -DE/DX = 0.0 ! ! A25 A(4,10,15) 75.9159 -DE/DX = 0.0 ! ! A26 A(10,15,16) 98.7957 -DE/DX = 0.0 ! ! A27 A(10,15,19) 127.6245 -DE/DX = 0.0 ! ! A28 A(10,15,21) 56.673 -DE/DX = 0.0 ! ! A29 A(16,15,19) 125.982 -DE/DX = 0.0 ! ! A30 A(16,15,21) 106.9869 -DE/DX = 0.0 ! ! A31 A(19,15,21) 120.4089 -DE/DX = 0.0 ! ! A32 A(15,16,17) 106.9868 -DE/DX = 0.0 ! ! A33 A(15,16,20) 125.9852 -DE/DX = 0.0 ! ! A34 A(17,16,20) 120.413 -DE/DX = 0.0 ! ! A35 A(16,17,18) 109.0497 -DE/DX = 0.0 ! ! A36 A(16,17,23) 134.8508 -DE/DX = 0.0 ! ! A37 A(18,17,23) 116.0994 -DE/DX = 0.0 ! ! A38 A(17,18,21) 107.9181 -DE/DX = 0.0 ! ! A39 A(15,21,18) 109.0498 -DE/DX = 0.0 ! ! A40 A(15,21,22) 134.8513 -DE/DX = 0.0 ! ! A41 A(18,21,22) 116.0987 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0139 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.3476 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -170.3487 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0128 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.3675 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -168.9798 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) -155.3349 -DE/DX = 0.0 ! ! D8 D(9,1,6,14) 1.3178 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -34.3605 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 168.9568 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 155.3162 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) -1.3665 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 32.9045 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 156.8496 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -87.7917 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) -169.3708 -DE/DX = 0.0 ! ! D17 D(7,3,4,10) -45.4256 -DE/DX = 0.0 ! ! D18 D(7,3,4,11) 69.9331 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0286 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 124.0484 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -119.6819 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -124.0952 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) -0.0182 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 116.2515 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 119.6272 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -116.2958 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) -0.0261 -DE/DX = 0.0 ! ! D28 D(3,4,10,15) -40.3141 -DE/DX = 0.0 ! ! D29 D(5,4,10,15) 85.6306 -DE/DX = 0.0 ! ! D30 D(11,4,10,15) -156.3133 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -32.8634 -DE/DX = 0.0 ! ! D32 D(4,5,6,14) 169.4455 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -156.819 -DE/DX = 0.0 ! ! D34 D(12,5,6,14) 45.4899 -DE/DX = 0.0 ! ! D35 D(13,5,6,1) 87.8346 -DE/DX = 0.0 ! ! D36 D(13,5,6,14) -69.8565 -DE/DX = 0.0 ! ! D37 D(4,10,15,16) -71.4015 -DE/DX = 0.0 ! ! D38 D(4,10,15,19) 79.0453 -DE/DX = 0.0 ! ! D39 D(4,10,15,21) -176.0016 -DE/DX = 0.0 ! ! D40 D(10,15,16,17) -57.7418 -DE/DX = 0.0 ! ! D41 D(10,15,16,20) 151.0971 -DE/DX = 0.0 ! ! D42 D(19,15,16,17) 151.1243 -DE/DX = 0.0 ! ! D43 D(19,15,16,20) -0.0367 -DE/DX = 0.0 ! ! D44 D(21,15,16,17) -0.0213 -DE/DX = 0.0 ! ! D45 D(21,15,16,20) -151.1823 -DE/DX = 0.0 ! ! D46 D(10,15,21,18) 88.9023 -DE/DX = 0.0 ! ! D47 D(10,15,21,22) -91.2688 -DE/DX = 0.0 ! ! D48 D(16,15,21,18) -0.5527 -DE/DX = 0.0 ! ! D49 D(16,15,21,22) 179.2763 -DE/DX = 0.0 ! ! D50 D(19,15,21,18) -153.6293 -DE/DX = 0.0 ! ! D51 D(19,15,21,22) 26.1997 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.5886 -DE/DX = 0.0 ! ! D53 D(15,16,17,23) -179.238 -DE/DX = 0.0 ! ! D54 D(20,16,17,18) 153.6794 -DE/DX = 0.0 ! ! D55 D(20,16,17,23) -26.1472 -DE/DX = 0.0 ! ! D56 D(16,17,18,21) -0.9342 -DE/DX = 0.0 ! ! D57 D(23,17,18,21) 178.9289 -DE/DX = 0.0 ! ! D58 D(17,18,21,15) 0.9209 -DE/DX = 0.0 ! ! D59 D(17,18,21,22) -178.9441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348850 -0.855679 2.333093 2 6 0 -0.562534 0.520461 2.440482 3 6 0 0.024180 1.352783 1.487979 4 6 0 1.355533 1.000371 0.919783 5 6 0 1.588086 -0.499255 0.802311 6 6 0 0.438685 -1.318177 1.279363 7 1 0 -0.260095 2.415762 1.423125 8 1 0 -1.299524 0.914905 3.154717 9 1 0 -0.915775 -1.557397 2.961631 10 1 0 1.492860 1.490708 -0.082261 11 1 0 2.137513 1.443505 1.598288 12 1 0 1.842677 -0.767279 -0.259176 13 1 0 2.483256 -0.784192 1.423384 14 1 0 0.486623 -2.394837 1.048142 15 6 0 -1.261260 0.616954 -0.098552 16 6 0 -1.046047 -0.772439 -0.206533 17 6 0 -0.250520 -0.994250 -1.444496 18 8 0 0.011948 0.250425 -2.051916 19 1 0 -2.116695 1.098676 0.380918 20 1 0 -1.705226 -1.555746 0.175098 21 6 0 -0.597995 1.251959 -1.269653 22 8 0 -0.479449 2.396906 -1.675549 23 8 0 0.196698 -1.975593 -2.016046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.393882 1.394366 0.000000 4 C 2.889167 2.494357 1.489812 0.000000 5 C 2.494404 2.889393 2.519124 1.522090 0.000000 6 C 1.394440 2.393998 2.710970 2.519042 1.489743 7 H 3.396800 2.172246 1.102245 2.206114 3.506923 8 H 2.171132 1.099487 2.173004 3.471536 3.983962 9 H 1.099487 2.171144 3.394747 3.983737 3.471548 10 H 3.838145 3.395623 2.154460 1.124002 2.179790 11 H 3.465283 2.975156 2.118153 1.126157 2.170199 12 H 3.395654 3.838160 3.294563 2.179872 1.124015 13 H 2.975484 3.466042 3.258510 2.170262 1.126166 14 H 2.172124 3.396808 3.801574 3.506981 2.206102 15 C 2.985639 2.635190 2.170456 2.834011 3.190024 16 C 2.634903 2.985308 2.921186 3.190459 2.833912 17 C 3.781408 4.181478 3.766090 3.485360 2.945103 18 O 4.536733 4.537024 3.707587 3.346436 3.345571 19 H 3.279599 2.644155 2.423531 3.515168 4.056644 20 H 2.643254 3.278467 3.629606 4.056665 3.515035 21 C 4.181386 3.781726 2.828746 2.945029 3.484069 22 O 5.163872 4.524341 3.369235 3.471774 4.336155 23 O 4.524029 5.164045 4.835912 4.338013 3.472560 6 7 8 9 10 6 C 0.000000 7 H 3.801482 0.000000 8 H 3.394846 2.516227 0.000000 9 H 2.172974 4.310790 2.509346 0.000000 10 H 3.294713 2.488928 4.313581 4.935356 0.000000 11 H 3.258008 2.593162 3.809870 4.492959 1.800570 12 H 2.154480 4.169357 4.935366 4.313577 2.291763 13 H 2.118054 4.214935 4.493759 3.810179 2.902244 14 H 1.102252 4.882629 4.310728 2.515844 4.169865 15 C 2.921163 2.559989 3.267108 3.769865 2.889444 16 C 2.170287 3.665806 3.769533 3.266557 3.403429 17 C 2.828310 4.455505 5.089012 4.491509 3.327172 18 O 3.706755 4.103486 5.410224 5.409671 2.758793 19 H 3.630199 2.503573 2.897499 3.893201 3.660206 20 H 2.423261 4.406683 3.891894 2.896204 4.424349 21 C 3.765340 2.952908 4.492304 5.088932 2.416314 22 O 4.834906 3.106485 5.118625 6.109855 2.692538 23 O 3.369046 5.596477 6.109865 5.117593 4.175500 11 12 13 14 15 11 H 0.000000 12 H 2.902528 0.000000 13 H 2.261142 1.800455 0.000000 14 H 4.214376 2.489359 2.592591 0.000000 15 C 3.887687 3.402401 4.277956 3.666182 0.000000 16 C 4.278182 2.889209 3.887512 2.560363 1.410103 17 C 4.572077 2.416190 3.967669 2.952671 2.330052 18 O 4.389243 2.757029 4.388110 4.102814 2.360304 19 H 4.438376 4.423589 5.078531 4.407617 1.092573 20 H 5.078151 3.660313 4.438119 2.504093 2.234416 21 C 3.967969 3.324946 4.570828 4.455074 1.488163 22 O 4.298310 4.172583 5.338576 5.595765 2.503273 23 O 5.340450 2.693670 4.298542 3.106295 3.538888 16 17 18 19 20 16 C 0.000000 17 C 1.488158 0.000000 18 O 2.360306 1.409633 0.000000 19 H 2.234381 3.345905 3.342055 0.000000 20 H 1.092579 2.248228 3.342234 2.693998 0.000000 21 C 2.330056 2.279641 1.409623 2.248183 3.346113 22 O 3.538897 3.406719 2.233943 2.931729 4.533308 23 O 2.503265 1.220536 2.233960 4.533029 2.931672 21 22 23 21 C 0.000000 22 O 1.220536 0.000000 23 O 3.406719 4.437551 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306234 0.699553 -0.663078 2 6 0 2.306870 -0.697212 -0.664004 3 6 0 1.371262 -1.355207 0.133451 4 6 0 0.966439 -0.761686 1.438592 5 6 0 0.965271 0.760403 1.439341 6 6 0 1.369819 1.355762 0.135032 7 1 0 1.212679 -2.440997 0.029259 8 1 0 2.915625 -1.252734 -1.391799 9 1 0 2.914312 1.256612 -1.390264 10 1 0 -0.044020 -1.147395 1.744503 11 1 0 1.693958 -1.130995 2.214837 12 1 0 -0.045851 1.144367 1.745303 13 1 0 1.691856 1.130145 2.216268 14 1 0 1.210844 2.441631 0.032198 15 6 0 -0.291979 -0.704859 -1.100065 16 6 0 -0.292237 0.705245 -1.099691 17 6 0 -1.425390 1.139577 -0.238335 18 8 0 -2.077100 -0.000501 0.274074 19 1 0 0.066133 -1.346500 -1.908623 20 1 0 0.066146 1.347498 -1.907652 21 6 0 -1.424656 -1.140064 -0.238516 22 8 0 -1.885118 -2.219194 0.097880 23 8 0 -1.886717 2.218357 0.097997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200596 0.8808925 0.6754443 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45666 -1.44457 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97166 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148950 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149004 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080679 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151509 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080758 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.861885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859912 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859927 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892497 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897090 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892501 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897094 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861896 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205243 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205137 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677294 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264546 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829375 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829377 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677291 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263269 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263254 Mulliken charges: 1 1 C -0.148950 2 C -0.149004 3 C -0.080679 4 C -0.151509 5 C -0.151514 6 C -0.080758 7 H 0.138115 8 H 0.140088 9 H 0.140073 10 H 0.107503 11 H 0.102910 12 H 0.107499 13 H 0.102906 14 H 0.138104 15 C -0.205243 16 C -0.205137 17 C 0.322706 18 O -0.264546 19 H 0.170625 20 H 0.170623 21 C 0.322709 22 O -0.263269 23 O -0.263254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008877 2 C -0.008916 3 C 0.057436 4 C 0.058904 5 C 0.058891 6 C 0.057346 15 C -0.034617 16 C -0.034513 17 C 0.322706 18 O -0.264546 21 C 0.322709 22 O -0.263269 23 O -0.263254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2724 Y= 0.0017 Z= -1.7786 Tot= 5.5643 N-N= 4.705626375250D+02 E-N=-8.432766660983D+02 KE=-4.715052876980D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C10H10O3|KFL13|15-Dec-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.3488499393,-0.8556791537,2.3 330927382|C,-0.5625339186,0.5204607474,2.4404822013|C,0.0241802701,1.3 527825313,1.4879791435|C,1.3555326327,1.0003710871,0.9197830851|C,1.58 808619,-0.499254945,0.8023108433|C,0.4386852181,-1.3181767446,1.279362 5119|H,-0.260094768,2.415762335,1.4231246251|H,-1.2995240395,0.9149047 028,3.1547169739|H,-0.915774953,-1.5573966596,2.9616309974|H,1.4928595 823,1.4907075524,-0.0822611006|H,2.1375129226,1.4435050006,1.598287872 |H,1.8426772228,-0.7672793073,-0.2591763015|H,2.4832564338,-0.78419154 02,1.4233842943|H,0.486623246,-2.3948369643,1.0481416023|C,-1.26126027 7,0.6169543386,-0.0985519346|C,-1.0460472512,-0.7724394724,-0.20653304 25|C,-0.2505201846,-0.9942504313,-1.4444957739|O,0.0119478342,0.250424 8666,-2.0519160669|H,-2.1166951396,1.0986756911,0.3809176203|H,-1.7052 257035,-1.5557461338,0.1750981752|C,-0.5979954363,1.2519586781,-1.2696 528659|O,-0.4794488716,2.3969057379,-1.6755492809|O,0.1966984898,-1.97 55934065,-2.0160460372||Version=EM64W-G09RevD.01|State=1-A|HF=-0.05041 98|RMSD=5.745e-009|RMSF=1.698e-005|Dipole=-0.4729873,-0.2384648,2.1240 973|PG=C01 [X(C10H10O3)]||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 2 minutes 32.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 15:11:17 2015. 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=2,75=-5,116=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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3488499393,-0.8556791537,2.3330927382 C,0,-0.5625339186,0.5204607474,2.4404822013 C,0,0.0241802701,1.3527825313,1.4879791435 C,0,1.3555326327,1.0003710871,0.9197830851 C,0,1.58808619,-0.499254945,0.8023108433 C,0,0.4386852181,-1.3181767446,1.2793625119 H,0,-0.260094768,2.415762335,1.4231246251 H,0,-1.2995240395,0.9149047028,3.1547169739 H,0,-0.915774953,-1.5573966596,2.9616309974 H,0,1.4928595823,1.4907075524,-0.0822611006 H,0,2.1375129226,1.4435050006,1.598287872 H,0,1.8426772228,-0.7672793073,-0.2591763015 H,0,2.4832564338,-0.7841915402,1.4233842943 H,0,0.486623246,-2.3948369643,1.0481416023 C,0,-1.261260277,0.6169543386,-0.0985519346 C,0,-1.0460472512,-0.7724394724,-0.2065330425 C,0,-0.2505201846,-0.9942504313,-1.4444957739 O,0,0.0119478342,0.2504248666,-2.0519160669 H,0,-2.1166951396,1.0986756911,0.3809176203 H,0,-1.7052257035,-1.5557461338,0.1750981752 C,0,-0.5979954363,1.2519586781,-1.2696528659 O,0,-0.4794488716,2.3969057379,-1.6755492809 O,0,0.1966984898,-1.9755934065,-2.0160460372 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5221 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.124 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.1262 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4897 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.124 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.1023 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.8894 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4101 calculate D2E/DX2 analytically ! ! R17 R(15,19) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4096 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1171 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.3953 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.7649 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1129 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3942 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.774 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6928 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4859 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 115.8588 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.5173 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.2426 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 107.3171 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 110.019 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 109.1531 calculate D2E/DX2 analytically ! ! A15 A(10,4,11) 106.2977 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.5156 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 110.0247 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.1574 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 110.2482 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.3136 calculate D2E/DX2 analytically ! ! A21 A(12,5,13) 106.2865 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.6963 calculate D2E/DX2 analytically ! ! A23 A(1,6,14) 120.4676 calculate D2E/DX2 analytically ! ! A24 A(5,6,14) 115.8626 calculate D2E/DX2 analytically ! ! A25 A(4,10,15) 75.9159 calculate D2E/DX2 analytically ! ! A26 A(10,15,16) 98.7957 calculate D2E/DX2 analytically ! ! A27 A(10,15,19) 127.6245 calculate D2E/DX2 analytically ! ! A28 A(10,15,21) 56.673 calculate D2E/DX2 analytically ! ! A29 A(16,15,19) 125.982 calculate D2E/DX2 analytically ! ! A30 A(16,15,21) 106.9869 calculate D2E/DX2 analytically ! ! A31 A(19,15,21) 120.4089 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 106.9868 calculate D2E/DX2 analytically ! ! A33 A(15,16,20) 125.9852 calculate D2E/DX2 analytically ! ! A34 A(17,16,20) 120.413 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 109.0497 calculate D2E/DX2 analytically ! ! A36 A(16,17,23) 134.8508 calculate D2E/DX2 analytically ! ! A37 A(18,17,23) 116.0994 calculate D2E/DX2 analytically ! ! A38 A(17,18,21) 107.9181 calculate D2E/DX2 analytically ! ! A39 A(15,21,18) 109.0498 calculate D2E/DX2 analytically ! ! A40 A(15,21,22) 134.8513 calculate D2E/DX2 analytically ! ! A41 A(18,21,22) 116.0987 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0139 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.3476 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -170.3487 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0128 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.3675 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -168.9798 calculate D2E/DX2 analytically ! ! D7 D(9,1,6,5) -155.3349 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,14) 1.3178 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -34.3605 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 168.9568 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 155.3162 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,7) -1.3665 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 32.9045 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 156.8496 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,11) -87.7917 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,5) -169.3708 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,10) -45.4256 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,11) 69.9331 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.0286 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 124.0484 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -119.6819 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -124.0952 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,12) -0.0182 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 116.2515 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 119.6272 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -116.2958 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,13) -0.0261 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,15) -40.3141 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,15) 85.6306 calculate D2E/DX2 analytically ! ! D30 D(11,4,10,15) -156.3133 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -32.8634 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,14) 169.4455 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -156.819 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,14) 45.4899 calculate D2E/DX2 analytically ! ! D35 D(13,5,6,1) 87.8346 calculate D2E/DX2 analytically ! ! D36 D(13,5,6,14) -69.8565 calculate D2E/DX2 analytically ! ! D37 D(4,10,15,16) -71.4015 calculate D2E/DX2 analytically ! ! D38 D(4,10,15,19) 79.0453 calculate D2E/DX2 analytically ! ! D39 D(4,10,15,21) -176.0016 calculate D2E/DX2 analytically ! ! D40 D(10,15,16,17) -57.7418 calculate D2E/DX2 analytically ! ! D41 D(10,15,16,20) 151.0971 calculate D2E/DX2 analytically ! ! D42 D(19,15,16,17) 151.1243 calculate D2E/DX2 analytically ! ! D43 D(19,15,16,20) -0.0367 calculate D2E/DX2 analytically ! ! D44 D(21,15,16,17) -0.0213 calculate D2E/DX2 analytically ! ! D45 D(21,15,16,20) -151.1823 calculate D2E/DX2 analytically ! ! D46 D(10,15,21,18) 88.9023 calculate D2E/DX2 analytically ! ! D47 D(10,15,21,22) -91.2688 calculate D2E/DX2 analytically ! ! D48 D(16,15,21,18) -0.5527 calculate D2E/DX2 analytically ! ! D49 D(16,15,21,22) 179.2763 calculate D2E/DX2 analytically ! ! D50 D(19,15,21,18) -153.6293 calculate D2E/DX2 analytically ! ! D51 D(19,15,21,22) 26.1997 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.5886 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,23) -179.238 calculate D2E/DX2 analytically ! ! D54 D(20,16,17,18) 153.6794 calculate D2E/DX2 analytically ! ! D55 D(20,16,17,23) -26.1472 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,21) -0.9342 calculate D2E/DX2 analytically ! ! D57 D(23,17,18,21) 178.9289 calculate D2E/DX2 analytically ! ! D58 D(17,18,21,15) 0.9209 calculate D2E/DX2 analytically ! ! D59 D(17,18,21,22) -178.9441 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 -0.348850 -0.855679 2.333093 2 6 0 -0.562534 0.520461 2.440482 3 6 0 0.024180 1.352783 1.487979 4 6 0 1.355533 1.000371 0.919783 5 6 0 1.588086 -0.499255 0.802311 6 6 0 0.438685 -1.318177 1.279363 7 1 0 -0.260095 2.415762 1.423125 8 1 0 -1.299524 0.914905 3.154717 9 1 0 -0.915775 -1.557397 2.961631 10 1 0 1.492860 1.490708 -0.082261 11 1 0 2.137513 1.443505 1.598288 12 1 0 1.842677 -0.767279 -0.259176 13 1 0 2.483256 -0.784192 1.423384 14 1 0 0.486623 -2.394837 1.048142 15 6 0 -1.261260 0.616954 -0.098552 16 6 0 -1.046047 -0.772439 -0.206533 17 6 0 -0.250520 -0.994250 -1.444496 18 8 0 0.011948 0.250425 -2.051916 19 1 0 -2.116695 1.098676 0.380918 20 1 0 -1.705226 -1.555746 0.175098 21 6 0 -0.597995 1.251959 -1.269653 22 8 0 -0.479449 2.396906 -1.675549 23 8 0 0.196698 -1.975593 -2.016046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.393882 1.394366 0.000000 4 C 2.889167 2.494357 1.489812 0.000000 5 C 2.494404 2.889393 2.519124 1.522090 0.000000 6 C 1.394440 2.393998 2.710970 2.519042 1.489743 7 H 3.396800 2.172246 1.102245 2.206114 3.506923 8 H 2.171132 1.099487 2.173004 3.471536 3.983962 9 H 1.099487 2.171144 3.394747 3.983737 3.471548 10 H 3.838145 3.395623 2.154460 1.124002 2.179790 11 H 3.465283 2.975156 2.118153 1.126157 2.170199 12 H 3.395654 3.838160 3.294563 2.179872 1.124015 13 H 2.975484 3.466042 3.258510 2.170262 1.126166 14 H 2.172124 3.396808 3.801574 3.506981 2.206102 15 C 2.985639 2.635190 2.170456 2.834011 3.190024 16 C 2.634903 2.985308 2.921186 3.190459 2.833912 17 C 3.781408 4.181478 3.766090 3.485360 2.945103 18 O 4.536733 4.537024 3.707587 3.346436 3.345571 19 H 3.279599 2.644155 2.423531 3.515168 4.056644 20 H 2.643254 3.278467 3.629606 4.056665 3.515035 21 C 4.181386 3.781726 2.828746 2.945029 3.484069 22 O 5.163872 4.524341 3.369235 3.471774 4.336155 23 O 4.524029 5.164045 4.835912 4.338013 3.472560 6 7 8 9 10 6 C 0.000000 7 H 3.801482 0.000000 8 H 3.394846 2.516227 0.000000 9 H 2.172974 4.310790 2.509346 0.000000 10 H 3.294713 2.488928 4.313581 4.935356 0.000000 11 H 3.258008 2.593162 3.809870 4.492959 1.800570 12 H 2.154480 4.169357 4.935366 4.313577 2.291763 13 H 2.118054 4.214935 4.493759 3.810179 2.902244 14 H 1.102252 4.882629 4.310728 2.515844 4.169865 15 C 2.921163 2.559989 3.267108 3.769865 2.889444 16 C 2.170287 3.665806 3.769533 3.266557 3.403429 17 C 2.828310 4.455505 5.089012 4.491509 3.327172 18 O 3.706755 4.103486 5.410224 5.409671 2.758793 19 H 3.630199 2.503573 2.897499 3.893201 3.660206 20 H 2.423261 4.406683 3.891894 2.896204 4.424349 21 C 3.765340 2.952908 4.492304 5.088932 2.416314 22 O 4.834906 3.106485 5.118625 6.109855 2.692538 23 O 3.369046 5.596477 6.109865 5.117593 4.175500 11 12 13 14 15 11 H 0.000000 12 H 2.902528 0.000000 13 H 2.261142 1.800455 0.000000 14 H 4.214376 2.489359 2.592591 0.000000 15 C 3.887687 3.402401 4.277956 3.666182 0.000000 16 C 4.278182 2.889209 3.887512 2.560363 1.410103 17 C 4.572077 2.416190 3.967669 2.952671 2.330052 18 O 4.389243 2.757029 4.388110 4.102814 2.360304 19 H 4.438376 4.423589 5.078531 4.407617 1.092573 20 H 5.078151 3.660313 4.438119 2.504093 2.234416 21 C 3.967969 3.324946 4.570828 4.455074 1.488163 22 O 4.298310 4.172583 5.338576 5.595765 2.503273 23 O 5.340450 2.693670 4.298542 3.106295 3.538888 16 17 18 19 20 16 C 0.000000 17 C 1.488158 0.000000 18 O 2.360306 1.409633 0.000000 19 H 2.234381 3.345905 3.342055 0.000000 20 H 1.092579 2.248228 3.342234 2.693998 0.000000 21 C 2.330056 2.279641 1.409623 2.248183 3.346113 22 O 3.538897 3.406719 2.233943 2.931729 4.533308 23 O 2.503265 1.220536 2.233960 4.533029 2.931672 21 22 23 21 C 0.000000 22 O 1.220536 0.000000 23 O 3.406719 4.437551 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306234 0.699553 -0.663078 2 6 0 2.306870 -0.697212 -0.664004 3 6 0 1.371262 -1.355207 0.133451 4 6 0 0.966439 -0.761686 1.438592 5 6 0 0.965271 0.760403 1.439341 6 6 0 1.369819 1.355762 0.135032 7 1 0 1.212679 -2.440997 0.029259 8 1 0 2.915625 -1.252734 -1.391799 9 1 0 2.914312 1.256612 -1.390264 10 1 0 -0.044020 -1.147395 1.744503 11 1 0 1.693958 -1.130995 2.214837 12 1 0 -0.045851 1.144367 1.745303 13 1 0 1.691856 1.130145 2.216268 14 1 0 1.210844 2.441631 0.032198 15 6 0 -0.291979 -0.704859 -1.100065 16 6 0 -0.292237 0.705245 -1.099691 17 6 0 -1.425390 1.139577 -0.238335 18 8 0 -2.077100 -0.000501 0.274074 19 1 0 0.066133 -1.346500 -1.908623 20 1 0 0.066146 1.347498 -1.907652 21 6 0 -1.424656 -1.140064 -0.238516 22 8 0 -1.885118 -2.219194 0.097880 23 8 0 -1.886717 2.218357 0.097997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200596 0.8808925 0.6754443 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 470.5626375250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\EXO\exotsbernyv3.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) = -0.504197982561E-01 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.47D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.48D-09 Max=9.84D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45666 -1.44457 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97166 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148950 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149004 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080679 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151509 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080758 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.861885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859912 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859927 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892497 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897090 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892501 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897094 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861896 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205243 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205137 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677294 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264546 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829375 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829377 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677291 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263269 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263254 Mulliken charges: 1 1 C -0.148950 2 C -0.149004 3 C -0.080679 4 C -0.151509 5 C -0.151514 6 C -0.080758 7 H 0.138115 8 H 0.140088 9 H 0.140073 10 H 0.107503 11 H 0.102910 12 H 0.107499 13 H 0.102906 14 H 0.138104 15 C -0.205243 16 C -0.205137 17 C 0.322706 18 O -0.264546 19 H 0.170625 20 H 0.170623 21 C 0.322709 22 O -0.263269 23 O -0.263254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008877 2 C -0.008916 3 C 0.057436 4 C 0.058904 5 C 0.058891 6 C 0.057346 15 C -0.034617 16 C -0.034513 17 C 0.322706 18 O -0.264546 21 C 0.322709 22 O -0.263269 23 O -0.263254 APT charges: 1 1 C -0.156992 2 C -0.157209 3 C -0.119261 4 C -0.063165 5 C -0.063205 6 C -0.119531 7 H 0.098354 8 H 0.140671 9 H 0.140642 10 H 0.057115 11 H 0.058150 12 H 0.057117 13 H 0.058150 14 H 0.098353 15 C -0.136246 16 C -0.135997 17 C 1.155018 18 O -0.819600 19 H 0.094472 20 H 0.094460 21 C 1.155013 22 O -0.718151 23 O -0.718175 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016350 2 C -0.016538 3 C -0.020907 4 C 0.052100 5 C 0.052061 6 C -0.021178 15 C -0.041774 16 C -0.041537 17 C 1.155018 18 O -0.819600 21 C 1.155013 22 O -0.718151 23 O -0.718175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2724 Y= 0.0017 Z= -1.7786 Tot= 5.5643 N-N= 4.705626375250D+02 E-N=-8.432766661045D+02 KE=-4.715052876947D+01 Exact polarizability: 112.809 -0.004 122.736 -7.068 0.010 70.265 Approx polarizability: 87.613 -0.007 117.866 -8.106 0.014 51.677 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 --- -812.2313 -1.7349 -1.0305 -0.0047 0.2544 1.1288 Low frequencies --- 2.0991 60.8756 123.8701 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3298350 16.5281435 8.9822701 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 -- -812.2313 60.8756 123.8701 Red. masses -- 7.0441 4.4893 7.1647 Frc consts -- 2.7380 0.0098 0.0648 IR Inten -- 96.8379 0.5531 0.0414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 5 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 6 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 7 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 8 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 9 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 10 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 11 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 12 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 13 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 14 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 15 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 16 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 17 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 18 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 19 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 20 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 21 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 22 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.2094 167.4805 218.9216 Red. masses -- 8.3664 14.3991 4.4310 Frc consts -- 0.0955 0.2380 0.1251 IR Inten -- 4.1492 0.3663 0.2168 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 2 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 4 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 5 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 6 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 7 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 8 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 9 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 10 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 11 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 12 1 0.24 -0.01 0.05 -0.10 0.00 0.01 -0.22 -0.20 -0.16 13 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 14 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 15 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 16 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 17 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 18 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 19 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 20 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 21 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 23 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.7981 257.8339 359.4656 Red. masses -- 3.8324 1.9114 3.0032 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3487 0.1318 2.8132 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 5 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 6 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 7 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 8 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 9 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 10 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 11 1 -0.23 0.01 -0.05 0.40 0.21 -0.14 0.33 -0.01 -0.12 12 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.29 0.20 0.00 0.24 13 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 14 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 15 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 16 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 17 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 18 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 19 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 20 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 21 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 22 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 23 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6318 446.5878 500.8462 Red. masses -- 11.0298 7.0452 2.1241 Frc consts -- 0.9916 0.8279 0.3139 IR Inten -- 19.5781 0.0296 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 2 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 3 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 4 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 5 6 -0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 6 6 0.04 0.01 0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 7 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 8 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 9 1 -0.15 0.00 -0.14 -0.14 -0.04 -0.18 0.42 0.06 0.40 10 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 11 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 12 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 13 1 -0.10 0.01 0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 14 1 0.12 0.03 0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 15 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 16 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 17 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 18 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 19 1 0.20 0.02 -0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 20 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 21 6 0.13 -0.01 -0.12 0.14 0.07 0.26 0.01 0.02 0.04 22 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 23 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 13 14 15 A A A Frequencies -- 554.9208 581.9235 601.5115 Red. masses -- 6.2297 5.5739 5.5638 Frc consts -- 1.1303 1.1121 1.1861 IR Inten -- 17.4623 0.4705 1.3403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 2 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 3 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 4 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 5 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 6 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 7 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 8 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 9 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 10 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 11 1 0.05 0.05 -0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 12 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 13 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 14 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 15 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 16 6 0.19 -0.14 -0.01 0.05 -0.01 0.02 -0.04 0.01 -0.04 17 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 18 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 19 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 20 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 21 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 22 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 23 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 16 17 18 A A A Frequencies -- 674.2294 698.1095 734.5454 Red. masses -- 6.7832 12.1762 6.0660 Frc consts -- 1.8168 3.4963 1.9284 IR Inten -- 9.2666 0.8767 4.8136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 2 6 -0.05 0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 3 6 0.02 -0.13 0.02 -0.01 -0.02 0.00 -0.04 0.00 -0.02 4 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 5 6 0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 6 6 0.02 0.13 0.02 -0.01 0.02 0.00 0.04 0.00 0.02 7 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 0.12 -0.04 0.10 8 1 0.07 0.06 0.07 -0.02 0.01 -0.01 -0.03 0.00 -0.03 9 1 0.06 -0.06 0.07 -0.02 -0.01 -0.01 0.03 0.00 0.03 10 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 11 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 12 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 13 1 -0.05 0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 14 1 0.23 0.17 0.13 -0.01 0.02 0.01 -0.12 -0.04 -0.10 15 6 0.05 -0.03 0.09 0.11 0.03 -0.05 0.23 -0.20 0.07 16 6 0.05 0.03 0.09 0.11 -0.03 -0.05 -0.23 -0.20 -0.07 17 6 -0.27 0.03 -0.32 -0.05 -0.39 -0.04 0.09 0.06 0.30 18 8 0.13 0.00 0.16 -0.31 0.00 0.27 0.00 0.03 0.00 19 1 0.29 0.08 0.12 -0.01 -0.25 0.13 0.42 -0.22 0.16 20 1 0.29 -0.08 0.12 -0.01 0.25 0.13 -0.42 -0.22 -0.16 21 6 -0.27 -0.03 -0.33 -0.05 0.39 -0.05 -0.09 0.06 -0.30 22 8 0.05 -0.05 0.08 0.13 0.38 -0.07 0.09 0.11 0.02 23 8 0.05 0.05 0.08 0.13 -0.37 -0.07 -0.09 0.11 -0.02 19 20 21 A A A Frequencies -- 771.5504 802.3561 819.7868 Red. masses -- 5.8271 1.1455 1.2140 Frc consts -- 2.0438 0.4345 0.4807 IR Inten -- 7.5807 72.0865 0.3789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 2 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 5 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 6 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 7 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 8 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.04 9 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.04 10 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 11 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 12 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 13 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 14 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 15 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 16 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 17 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 18 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 20 1 -0.23 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 21 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5882 891.9611 971.0898 Red. masses -- 1.5092 1.1532 1.4853 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2839 13.6398 1.0198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 2 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 3 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 4 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 5 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 6 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 7 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.17 -0.01 -0.15 8 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 9 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 10 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 11 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 12 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 13 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 14 1 0.51 0.18 0.28 0.24 0.06 0.09 0.18 -0.01 0.15 15 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 16 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 17 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 20 1 -0.02 -0.07 -0.02 -0.38 -0.09 -0.28 -0.40 -0.16 -0.32 21 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7692 984.8597 996.8613 Red. masses -- 1.3222 1.4601 2.0538 Frc consts -- 0.7432 0.8344 1.2025 IR Inten -- 0.0542 2.7321 0.1074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 2 6 -0.02 0.00 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 3 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 4 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 5 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 6 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 7 1 -0.37 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 8 1 0.20 0.00 0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 9 1 0.20 0.00 0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 10 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 11 1 0.03 0.15 0.06 -0.03 0.00 0.04 0.08 -0.14 -0.13 12 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 13 1 0.03 -0.15 0.07 0.03 -0.01 -0.04 -0.08 -0.14 0.13 14 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 15 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 16 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 17 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 18 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.28 -0.11 0.22 20 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 21 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 22 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1383 1063.8474 1069.0240 Red. masses -- 1.6381 2.0731 2.1178 Frc consts -- 1.0827 1.3824 1.4260 IR Inten -- 0.0579 1.9143 19.0167 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 3 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 5 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 6 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 7 1 0.16 -0.03 0.17 -0.31 0.08 0.41 -0.06 0.00 -0.06 8 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 9 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 10 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.13 11 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.04 -0.02 12 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.13 13 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 14 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 15 6 0.00 0.00 -0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 16 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 17 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 18 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 19 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 20 1 -0.22 0.03 -0.04 -0.12 -0.18 -0.15 -0.46 0.38 0.23 21 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 22 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9821 1099.6481 1101.8253 Red. masses -- 1.1699 5.2075 1.6997 Frc consts -- 0.8280 3.7101 1.2158 IR Inten -- 3.2445 2.8311 9.3950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 4 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 5 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 6 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 7 1 0.13 -0.01 -0.04 -0.16 0.00 0.09 -0.15 0.11 0.02 8 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 9 1 -0.01 0.00 -0.01 0.02 0.03 0.02 0.15 -0.36 -0.20 10 1 -0.02 0.03 0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 11 1 0.01 -0.11 -0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 12 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 13 1 0.01 0.11 -0.05 0.00 -0.10 0.04 -0.12 -0.17 0.27 14 1 0.13 0.01 -0.04 -0.16 0.00 0.09 0.15 0.11 -0.02 15 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 0.03 -0.02 0.01 16 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 17 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 18 8 -0.02 0.00 0.01 -0.24 0.00 0.18 0.00 0.03 0.00 19 1 0.32 0.56 -0.22 0.36 0.22 -0.33 -0.11 0.09 -0.14 20 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 0.11 0.09 0.14 21 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 22 8 0.01 0.03 -0.01 -0.07 -0.13 0.04 0.00 -0.01 0.00 23 8 0.01 -0.03 -0.01 -0.07 0.13 0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6316 1167.5071 1182.3508 Red. masses -- 1.1603 1.1564 1.2250 Frc consts -- 0.9209 0.9287 1.0090 IR Inten -- 1.3460 3.2284 0.6753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 2 6 -0.03 0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 3 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 4 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 5 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 6 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 7 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.06 0.39 8 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 9 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 10 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 11 1 -0.09 0.38 0.29 -0.02 0.51 0.18 -0.05 0.10 0.12 12 1 0.09 0.35 -0.30 -0.07 -0.41 0.07 0.02 0.08 0.01 13 1 -0.09 -0.39 0.29 0.01 0.51 -0.17 -0.05 -0.10 0.12 14 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 20 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 21 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.7066 1203.0802 1208.2848 Red. masses -- 1.4742 1.5009 2.0333 Frc consts -- 1.2481 1.2800 1.7490 IR Inten -- 91.5518 0.8628 163.2149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 2 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 0.01 0.01 3 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 4 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 5 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 6 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 7 1 0.31 0.01 -0.47 0.11 0.10 -0.22 -0.25 -0.02 0.42 8 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.25 -0.09 9 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 10 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 11 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 12 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 13 1 0.00 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 14 1 -0.31 0.01 0.47 0.11 -0.10 -0.21 0.25 -0.01 -0.42 15 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 16 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 17 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 18 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 19 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 20 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 21 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7511 1304.0431 1335.8824 Red. masses -- 1.1072 2.6357 1.3208 Frc consts -- 1.0075 2.6408 1.3887 IR Inten -- 3.2019 0.0556 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 5 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 6 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 7 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 8 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 9 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 10 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 11 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 12 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 13 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 14 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 15 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 16 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 20 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 21 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5847 1401.5115 1409.3751 Red. masses -- 8.1450 1.1166 3.5017 Frc consts -- 9.2931 1.2923 4.0981 IR Inten -- 220.3827 5.3838 1.5344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 3 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 5 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 6 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 7 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 8 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 9 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 10 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 11 1 0.10 0.08 -0.05 -0.35 -0.26 0.19 0.08 -0.19 -0.19 12 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 13 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.18 14 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 15 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 20 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 21 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1751 1442.3592 1470.7303 Red. masses -- 1.1213 2.2874 6.0527 Frc consts -- 1.3231 2.8038 7.7138 IR Inten -- 3.2272 2.8760 95.6893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 2 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 3 6 0.00 0.01 0.00 -0.02 0.07 0.08 0.02 0.06 -0.18 4 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 5 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 6 6 0.00 -0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 7 1 0.00 0.01 -0.01 0.05 0.07 -0.03 0.13 0.01 0.11 8 1 -0.01 0.00 0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 9 1 -0.01 0.00 0.01 -0.11 0.23 0.07 0.01 0.06 0.06 10 1 0.23 -0.23 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 11 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 12 1 0.23 0.24 0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 13 1 -0.35 0.25 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 14 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 17 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 19 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 20 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 21 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.1051 1665.6524 1691.6774 Red. masses -- 4.5782 9.5863 8.3903 Frc consts -- 6.4312 15.6700 14.1470 IR Inten -- 1.8994 14.3127 17.1321 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.24 -0.08 -0.14 0.44 0.12 -0.25 0.18 0.23 2 6 0.09 -0.23 -0.08 -0.14 -0.44 0.11 0.25 0.19 -0.23 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 0.03 -0.03 -0.08 0.00 -0.02 0.02 0.03 -0.01 -0.08 5 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 6 6 -0.17 0.01 0.22 0.11 -0.12 -0.17 0.26 -0.13 -0.31 7 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 8 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 9 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 10 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 11 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 12 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 13 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 14 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 15 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.01 -0.01 16 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 17 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 20 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6596 2176.0352 2980.7921 Red. masses -- 13.1565 12.8708 1.0869 Frc consts -- 34.1409 35.9078 5.6901 IR Inten -- 632.3538 202.3891 0.0435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 11 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 12 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 13 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 -0.18 -0.38 14 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 16 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 17 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 20 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 21 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 22 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 23 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4685 3071.9686 3073.2025 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8141 5.8263 5.8521 IR Inten -- 17.1069 11.7144 4.7093 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 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 5 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.50 0.18 -0.13 11 1 0.34 -0.19 0.39 -0.29 0.13 -0.29 -0.31 0.14 -0.31 12 1 0.38 -0.16 -0.13 0.51 -0.18 -0.14 -0.49 0.17 0.13 13 1 0.34 0.19 0.39 -0.30 -0.14 -0.30 0.30 0.14 0.30 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2052 3166.3736 3186.6575 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6740 4.6889 32.5354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 2 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 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 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 7 1 0.10 0.67 0.07 0.10 0.69 0.07 0.02 0.11 0.01 8 1 0.06 -0.05 -0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 9 1 -0.06 -0.06 0.07 0.08 0.08 -0.09 0.39 0.35 -0.46 10 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.11 0.70 -0.07 0.10 -0.67 0.07 -0.02 0.11 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8577 3224.5276 3230.6232 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6198 6.6848 IR Inten -- 59.2519 46.3286 82.8215 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 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 8 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 9 1 -0.38 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 16 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.02 -0.02 -0.24 0.41 0.52 0.23 -0.42 -0.52 20 1 0.01 0.02 -0.02 0.24 0.42 -0.52 0.23 0.41 -0.52 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.223802048.764372671.93190 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 -0.00001 Z 0.00255 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22006 0.88089 0.67544 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.2 (Joules/Mol) 116.27826 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.59 178.22 200.29 240.97 314.98 (Kelvin) 337.82 370.96 517.19 562.03 642.54 720.61 798.41 837.26 865.44 970.06 1004.42 1056.85 1110.09 1154.41 1179.49 1262.65 1283.33 1397.18 1405.35 1416.99 1434.26 1523.86 1530.64 1538.09 1576.87 1582.15 1585.28 1669.89 1679.78 1701.14 1724.67 1730.96 1738.45 1788.04 1876.22 1922.03 2002.18 2016.46 2027.77 2036.12 2075.23 2116.05 2221.62 2396.50 2433.94 3019.50 3130.83 4288.69 4321.32 4419.87 4421.65 4554.02 4555.70 4584.88 4599.56 4639.37 4648.14 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.279 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164922D-68 -68.782722 -158.378070 Total V=0 0.281666D+17 16.449734 37.876912 Vib (Bot) 0.173357D-82 -82.761060 -190.564383 Vib (Bot) 1 0.339186D+01 0.530438 1.221380 Vib (Bot) 2 0.164827D+01 0.217029 0.499727 Vib (Bot) 3 0.146096D+01 0.164637 0.379092 Vib (Bot) 4 0.120426D+01 0.080721 0.185867 Vib (Bot) 5 0.903945D+00 -0.043858 -0.100987 Vib (Bot) 6 0.837065D+00 -0.077241 -0.177853 Vib (Bot) 7 0.754121D+00 -0.122559 -0.282202 Vib (Bot) 8 0.510079D+00 -0.292363 -0.673190 Vib (Bot) 9 0.459384D+00 -0.337824 -0.777869 Vib (Bot) 10 0.385056D+00 -0.414476 -0.954367 Vib (Bot) 11 0.327904D+00 -0.484253 -1.115033 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261355D+00 -0.582769 -1.341876 Vib (Bot) 14 0.247855D+00 -0.605802 -1.394912 Vib (V=0) 0.296071D+03 2.471396 5.690600 Vib (V=0) 1 0.392852D+01 0.594229 1.368262 Vib (V=0) 2 0.222244D+01 0.346830 0.798606 Vib (V=0) 3 0.204415D+01 0.310513 0.714982 Vib (V=0) 4 0.180394D+01 0.256221 0.589971 Vib (V=0) 5 0.153301D+01 0.185546 0.427235 Vib (V=0) 6 0.147503D+01 0.168800 0.388676 Vib (V=0) 7 0.140482D+01 0.147621 0.339909 Vib (V=0) 8 0.121427D+01 0.084315 0.194142 Vib (V=0) 9 0.117899D+01 0.071512 0.164662 Vib (V=0) 10 0.113108D+01 0.053495 0.123177 Vib (V=0) 11 0.109793D+01 0.040575 0.093427 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101864D+07 6.008022 13.833982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014604 0.000002835 -0.000041316 2 6 0.000017590 -0.000027145 0.000014317 3 6 0.000020356 0.000004408 -0.000029574 4 6 -0.000041245 -0.000014259 0.000003955 5 6 -0.000003822 0.000004260 0.000008125 6 6 -0.000036713 0.000002809 0.000078117 7 1 0.000009112 0.000002603 0.000010447 8 1 -0.000003513 0.000003460 -0.000009754 9 1 0.000005258 0.000001030 0.000004066 10 1 0.000010230 0.000015720 0.000000767 11 1 -0.000004109 0.000011881 -0.000006436 12 1 0.000000409 -0.000003514 -0.000000974 13 1 0.000002445 0.000002590 -0.000002037 14 1 0.000001391 0.000004149 -0.000023614 15 6 0.000005714 0.000006428 0.000034753 16 6 0.000000622 -0.000024946 0.000017777 17 6 0.000008056 -0.000005172 -0.000020905 18 8 0.000013641 -0.000004301 -0.000018425 19 1 0.000000465 0.000000074 0.000008697 20 1 -0.000015764 0.000004914 -0.000014395 21 6 -0.000010432 0.000006719 -0.000018873 22 8 0.000001475 0.000003437 0.000001432 23 8 0.000004231 0.000002021 0.000003852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078117 RMS 0.000016982 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049503 RMS 0.000010373 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 --- -0.45418 0.00214 0.00757 0.00967 0.01155 Eigenvalues --- 0.01299 0.01384 0.01631 0.02093 0.02141 Eigenvalues --- 0.02549 0.02959 0.03279 0.03702 0.04086 Eigenvalues --- 0.04192 0.04449 0.04785 0.05584 0.06087 Eigenvalues --- 0.07193 0.07730 0.08205 0.08668 0.09282 Eigenvalues --- 0.09867 0.10666 0.11049 0.11238 0.11271 Eigenvalues --- 0.12543 0.16053 0.17077 0.17760 0.18887 Eigenvalues --- 0.19514 0.23330 0.29312 0.30307 0.31538 Eigenvalues --- 0.32004 0.32442 0.33122 0.33637 0.35413 Eigenvalues --- 0.35926 0.36188 0.36469 0.36642 0.37124 Eigenvalues --- 0.39271 0.40957 0.42204 0.42653 0.46558 Eigenvalues --- 0.49445 0.52987 0.59487 0.64533 0.72441 Eigenvalues --- 1.17556 1.18601 1.72055 Eigenvectors required to have negative eigenvalues: A25 R16 R2 R1 R4 1 0.52699 -0.34841 -0.29822 0.28929 -0.28492 R15 D13 D5 D9 D11 1 0.19556 -0.15078 -0.14465 0.14142 0.12527 Angle between quadratic step and forces= 73.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045337 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63950 -0.00002 0.00000 -0.00001 -0.00001 2.63950 R2 2.63511 -0.00005 0.00000 -0.00012 -0.00012 2.63499 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63497 0.00001 0.00000 0.00002 0.00002 2.63499 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.81534 -0.00004 0.00000 -0.00009 -0.00009 2.81524 R7 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R8 2.87633 0.00000 0.00000 -0.00002 -0.00002 2.87632 R9 2.12406 0.00001 0.00000 0.00003 0.00003 2.12409 R10 2.12813 0.00000 0.00000 0.00002 0.00002 2.12815 R11 2.81521 0.00001 0.00000 0.00004 0.00004 2.81524 R12 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R15 5.46026 0.00000 0.00000 -0.00043 -0.00043 5.45983 R16 2.66471 0.00002 0.00000 0.00001 0.00001 2.66472 R17 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R18 2.81222 0.00003 0.00000 0.00005 0.00005 2.81227 R19 2.81221 0.00003 0.00000 0.00006 0.00006 2.81227 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.66382 0.00001 0.00000 0.00000 0.00000 2.66382 R22 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66380 0.00002 0.00000 0.00002 0.00002 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A2 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A3 2.10774 0.00000 0.00000 0.00005 0.00005 2.10780 A4 2.06146 0.00001 0.00000 0.00006 0.00006 2.06152 A5 2.10127 0.00000 0.00000 0.00001 0.00001 2.10129 A6 2.10790 -0.00001 0.00000 -0.00011 -0.00011 2.10780 A7 2.08903 0.00000 0.00000 0.00003 0.00003 2.08907 A8 2.10288 0.00000 0.00000 -0.00006 -0.00006 2.10281 A9 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A10 1.98125 -0.00001 0.00000 0.00000 0.00000 1.98125 A11 1.92410 -0.00001 0.00000 0.00006 0.00006 1.92416 A12 1.87304 0.00000 0.00000 -0.00004 -0.00004 1.87300 A13 1.92019 0.00003 0.00000 0.00011 0.00011 1.92031 A14 1.90508 0.00001 0.00000 0.00006 0.00006 1.90514 A15 1.85524 -0.00002 0.00000 -0.00021 -0.00021 1.85503 A16 1.98122 0.00000 0.00000 0.00003 0.00003 1.98125 A17 1.92029 0.00000 0.00000 0.00001 0.00001 1.92031 A18 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A19 1.92419 0.00000 0.00000 -0.00004 -0.00004 1.92416 A20 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A21 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A22 2.08909 0.00000 0.00000 -0.00003 -0.00003 2.08907 A23 2.10256 0.00002 0.00000 0.00026 0.00026 2.10281 A24 2.02218 -0.00001 0.00000 -0.00009 -0.00009 2.02209 A25 1.32498 0.00001 0.00000 0.00004 0.00004 1.32502 A26 1.72431 0.00001 0.00000 -0.00032 -0.00032 1.72399 A27 2.22747 -0.00001 0.00000 0.00030 0.00030 2.22777 A28 0.98913 0.00000 0.00000 0.00008 0.00008 0.98921 A29 2.19880 0.00001 0.00000 -0.00002 -0.00002 2.19878 A30 1.86727 -0.00001 0.00000 -0.00001 -0.00001 1.86726 A31 2.10153 0.00000 0.00000 0.00002 0.00002 2.10155 A32 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A33 2.19886 0.00000 0.00000 -0.00008 -0.00008 2.19878 A34 2.10160 0.00000 0.00000 -0.00005 -0.00005 2.10155 A35 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A36 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A37 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A38 1.88353 0.00000 0.00000 -0.00002 -0.00002 1.88351 A39 1.90328 0.00001 0.00000 0.00002 0.00002 1.90330 A40 2.35360 -0.00001 0.00000 -0.00003 -0.00003 2.35357 A41 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 D1 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D2 2.97313 0.00000 0.00000 -0.00001 -0.00001 2.97312 D3 -2.97315 0.00000 0.00000 0.00003 0.00003 -2.97312 D4 0.00022 -0.00001 0.00000 -0.00022 -0.00022 0.00000 D5 0.59983 0.00000 0.00000 -0.00015 -0.00015 0.59968 D6 -2.94925 0.00000 0.00000 0.00021 0.00021 -2.94904 D7 -2.71111 0.00000 0.00000 0.00006 0.00006 -2.71104 D8 0.02300 0.00000 0.00000 0.00042 0.00042 0.02342 D9 -0.59970 0.00000 0.00000 0.00003 0.00003 -0.59968 D10 2.94885 0.00000 0.00000 0.00019 0.00019 2.94904 D11 2.71078 0.00000 0.00000 0.00026 0.00026 2.71104 D12 -0.02385 0.00001 0.00000 0.00043 0.00043 -0.02342 D13 0.57429 -0.00001 0.00000 -0.00044 -0.00044 0.57385 D14 2.73754 0.00002 0.00000 -0.00025 -0.00025 2.73730 D15 -1.53225 -0.00001 0.00000 -0.00049 -0.00049 -1.53274 D16 -2.95608 -0.00001 0.00000 -0.00061 -0.00061 -2.95669 D17 -0.79283 0.00001 0.00000 -0.00041 -0.00041 -0.79324 D18 1.22056 -0.00001 0.00000 -0.00066 -0.00066 1.21990 D19 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D20 2.16505 0.00000 0.00000 0.00049 0.00049 2.16554 D21 -2.08884 0.00000 0.00000 0.00046 0.00046 -2.08838 D22 -2.16587 -0.00001 0.00000 0.00033 0.00033 -2.16554 D23 -0.00032 -0.00001 0.00000 0.00032 0.00032 0.00000 D24 2.02897 -0.00001 0.00000 0.00029 0.00029 2.02927 D25 2.08789 -0.00001 0.00000 0.00049 0.00049 2.08838 D26 -2.02974 0.00000 0.00000 0.00048 0.00048 -2.02927 D27 -0.00045 -0.00001 0.00000 0.00045 0.00045 0.00000 D28 -0.70361 -0.00002 0.00000 0.00004 0.00004 -0.70358 D29 1.49454 -0.00002 0.00000 0.00016 0.00016 1.49470 D30 -2.72818 -0.00001 0.00000 0.00017 0.00017 -2.72801 D31 -0.57358 0.00000 0.00000 -0.00027 -0.00027 -0.57385 D32 2.95738 -0.00001 0.00000 -0.00069 -0.00069 2.95669 D33 -2.73701 0.00000 0.00000 -0.00029 -0.00029 -2.73730 D34 0.79395 -0.00001 0.00000 -0.00071 -0.00071 0.79324 D35 1.53300 0.00000 0.00000 -0.00026 -0.00026 1.53274 D36 -1.21923 -0.00001 0.00000 -0.00068 -0.00068 -1.21991 D37 -1.24619 -0.00003 0.00000 -0.00046 -0.00046 -1.24665 D38 1.37960 -0.00002 0.00000 -0.00058 -0.00058 1.37902 D39 -3.07181 -0.00001 0.00000 -0.00065 -0.00065 -3.07245 D40 -1.00779 0.00001 0.00000 0.00037 0.00037 -1.00742 D41 2.63714 0.00001 0.00000 0.00065 0.00065 2.63780 D42 2.63762 0.00000 0.00000 0.00036 0.00036 2.63797 D43 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D44 -0.00037 0.00001 0.00000 0.00037 0.00037 0.00000 D45 -2.63863 0.00001 0.00000 0.00066 0.00066 -2.63797 D46 1.55164 0.00001 0.00000 -0.00064 -0.00064 1.55100 D47 -1.59294 0.00001 0.00000 -0.00057 -0.00057 -1.59351 D48 -0.00965 -0.00001 0.00000 -0.00028 -0.00028 -0.00992 D49 3.12896 -0.00001 0.00000 -0.00021 -0.00021 3.12875 D50 -2.68134 0.00000 0.00000 -0.00025 -0.00025 -2.68159 D51 0.45727 0.00000 0.00000 -0.00018 -0.00018 0.45709 D52 0.01027 0.00000 0.00000 -0.00035 -0.00035 0.00992 D53 -3.12829 0.00000 0.00000 -0.00045 -0.00045 -3.12875 D54 2.68221 -0.00001 0.00000 -0.00063 -0.00063 2.68159 D55 -0.45635 -0.00001 0.00000 -0.00073 -0.00073 -0.45709 D56 -0.01631 0.00000 0.00000 0.00017 0.00017 -0.01613 D57 3.12290 0.00000 0.00000 0.00026 0.00026 3.12316 D58 0.01607 0.00001 0.00000 0.00006 0.00006 0.01613 D59 -3.12316 0.00000 0.00000 0.00001 0.00001 -3.12316 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001757 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-5.313442D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5221 -DE/DX = 0.0 ! ! R9 R(4,10) 1.124 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1262 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4897 -DE/DX = 0.0 ! ! R12 R(5,12) 1.124 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1262 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1023 -DE/DX = 0.0 ! ! R15 R(10,15) 2.8894 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4101 -DE/DX = 0.0 ! ! R17 R(15,19) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,21) 1.4882 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4882 -DE/DX = 0.0 ! ! R20 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4096 -DE/DX = 0.0 ! ! R22 R(17,23) 1.2205 -DE/DX = 0.0 ! ! R23 R(18,21) 1.4096 -DE/DX = 0.0 ! ! R24 R(21,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1171 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.3953 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.7649 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1129 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3942 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.774 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6928 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4859 -DE/DX = 0.0 ! ! A9 A(4,3,7) 115.8588 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.5173 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.2426 -DE/DX = 0.0 ! ! A12 A(3,4,11) 107.3171 -DE/DX = 0.0 ! ! A13 A(5,4,10) 110.019 -DE/DX = 0.0 ! ! A14 A(5,4,11) 109.1531 -DE/DX = 0.0 ! ! A15 A(10,4,11) 106.2977 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.5156 -DE/DX = 0.0 ! ! A17 A(4,5,12) 110.0247 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.1574 -DE/DX = 0.0 ! ! A19 A(6,5,12) 110.2482 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.3136 -DE/DX = 0.0 ! ! A21 A(12,5,13) 106.2865 -DE/DX = 0.0 ! ! A22 A(1,6,5) 119.6963 -DE/DX = 0.0 ! ! A23 A(1,6,14) 120.4676 -DE/DX = 0.0 ! ! A24 A(5,6,14) 115.8626 -DE/DX = 0.0 ! ! A25 A(4,10,15) 75.9159 -DE/DX = 0.0 ! ! A26 A(10,15,16) 98.7957 -DE/DX = 0.0 ! ! A27 A(10,15,19) 127.6245 -DE/DX = 0.0 ! ! A28 A(10,15,21) 56.673 -DE/DX = 0.0 ! ! A29 A(16,15,19) 125.982 -DE/DX = 0.0 ! ! A30 A(16,15,21) 106.9869 -DE/DX = 0.0 ! ! A31 A(19,15,21) 120.4089 -DE/DX = 0.0 ! ! A32 A(15,16,17) 106.9868 -DE/DX = 0.0 ! ! A33 A(15,16,20) 125.9852 -DE/DX = 0.0 ! ! A34 A(17,16,20) 120.413 -DE/DX = 0.0 ! ! A35 A(16,17,18) 109.0497 -DE/DX = 0.0 ! ! A36 A(16,17,23) 134.8508 -DE/DX = 0.0 ! ! A37 A(18,17,23) 116.0994 -DE/DX = 0.0 ! ! A38 A(17,18,21) 107.9181 -DE/DX = 0.0 ! ! A39 A(15,21,18) 109.0498 -DE/DX = 0.0 ! ! A40 A(15,21,22) 134.8513 -DE/DX = 0.0 ! ! A41 A(18,21,22) 116.0987 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0139 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.3476 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -170.3487 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0128 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.3675 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -168.9798 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) -155.3349 -DE/DX = 0.0 ! ! D8 D(9,1,6,14) 1.3178 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -34.3605 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 168.9568 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 155.3162 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) -1.3665 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 32.9045 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 156.8496 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -87.7917 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) -169.3708 -DE/DX = 0.0 ! ! D17 D(7,3,4,10) -45.4256 -DE/DX = 0.0 ! ! D18 D(7,3,4,11) 69.9331 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0286 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 124.0484 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -119.6819 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -124.0952 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) -0.0182 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 116.2515 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 119.6272 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -116.2958 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) -0.0261 -DE/DX = 0.0 ! ! D28 D(3,4,10,15) -40.3141 -DE/DX = 0.0 ! ! D29 D(5,4,10,15) 85.6306 -DE/DX = 0.0 ! ! D30 D(11,4,10,15) -156.3133 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -32.8634 -DE/DX = 0.0 ! ! D32 D(4,5,6,14) 169.4455 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -156.819 -DE/DX = 0.0 ! ! D34 D(12,5,6,14) 45.4899 -DE/DX = 0.0 ! ! D35 D(13,5,6,1) 87.8346 -DE/DX = 0.0 ! ! D36 D(13,5,6,14) -69.8565 -DE/DX = 0.0 ! ! D37 D(4,10,15,16) -71.4015 -DE/DX = 0.0 ! ! D38 D(4,10,15,19) 79.0453 -DE/DX = 0.0 ! ! D39 D(4,10,15,21) -176.0016 -DE/DX = 0.0 ! ! D40 D(10,15,16,17) -57.7418 -DE/DX = 0.0 ! ! D41 D(10,15,16,20) 151.0971 -DE/DX = 0.0 ! ! D42 D(19,15,16,17) 151.1243 -DE/DX = 0.0 ! ! D43 D(19,15,16,20) -0.0367 -DE/DX = 0.0 ! ! D44 D(21,15,16,17) -0.0213 -DE/DX = 0.0 ! ! D45 D(21,15,16,20) -151.1823 -DE/DX = 0.0 ! ! D46 D(10,15,21,18) 88.9023 -DE/DX = 0.0 ! ! D47 D(10,15,21,22) -91.2688 -DE/DX = 0.0 ! ! D48 D(16,15,21,18) -0.5527 -DE/DX = 0.0 ! ! D49 D(16,15,21,22) 179.2763 -DE/DX = 0.0 ! ! D50 D(19,15,21,18) -153.6293 -DE/DX = 0.0 ! ! D51 D(19,15,21,22) 26.1997 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.5886 -DE/DX = 0.0 ! ! D53 D(15,16,17,23) -179.238 -DE/DX = 0.0 ! ! D54 D(20,16,17,18) 153.6794 -DE/DX = 0.0 ! ! D55 D(20,16,17,23) -26.1472 -DE/DX = 0.0 ! ! D56 D(16,17,18,21) -0.9342 -DE/DX = 0.0 ! ! D57 D(23,17,18,21) 178.9289 -DE/DX = 0.0 ! ! D58 D(17,18,21,15) 0.9209 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 15:11:22 2015.